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
mol2,Clc1ccc(cc1)C1c2c(OC(N)=C1C#N)[nH][nH0]c2C(F)(F)F,20.5,9,0.44444445,0.80000001,5,2.9548724,8.8052044,1046,40,11,31,63.522228,2.0491042,8,4,0.12121212,11,33,1,4,0.12121212,20,1,12.034564,7.3867512,6.6890297,3.9373927,0,340.69199,23,0,0,14,1,3,0,4,1,0,0,25,16.775656,8.654336,10.824718,5.3299165,0,0.45137304,5.643856,126,1.8910733,1.984028,-1.984028,0.21990655,0.14190939,10.993672,39.569592,30.187557,28.268095,0,0,9.0455017,26.718348,54.091755,0,62.889435,0,13.030231,0,0.9196645,0.57035327,0.047418144,0.080335513,0.4296467,0.032917369,252.71844,156.72977,13.030231,22.075731,118.06441,9.0455017,1.984,-1.984,1.984,-1.984,0.21975806,0.1421371,0.9196645,0.57035327,0.047418144,0.080335513,0.4296467,0.032917369,252.71844,156.72977,13.030231,22.075731,118.06441,9.0455017,0.21975806,0.1421371,17.811199,6.7188368,3.3833141,13.498437,5.0228677,2.5031736,2.9478636,39.027344,15.350656,7.7298865,2,0,0,2,15,27.163528,0,0,27.163528,171.24074,35.102367,0,3.6378839,43.897076,16.663008,16.663008,47.661102,9.1278973,8.0001755,12.170312,74.073341,0,88.843582,7.47961,0,103.60259,24.422523,42.955215,36.397793,70.572739,0,39.148643,87.720001,0.94282818,274.79419,361.3511,3.22276,6.5034299,-211.47655,-1294.2518,-38.420712,-9.3132095,9.3132095,-0.47703001,41.255032,10.493586,-1.36944,27.960054,0.013658823,-6.7040586,-0.019503847,4.4555321,0.4709495,-1.6482971,29.329494,6.7072964,-210.07507,-1280.2761,-73.319733,-9.6653404,9.6653404,-0.88665003,0.3312842,3913.7197,3.3893304,6.3207178,-189.06262,-1253.5502,-65.299553,-9.3517199,9.3517199,-0.76929998,490.86124,209.61472,281.24655,461.88745,28.973785,415.87558,557.9931,71.631828,142.11754,0.42703456,0.57296544,0.94097358,0.059026428,0.84723651,1.1367635,296.30197,1.2962539,0.25844708,2.3941593,1.9663773,1.2171353,262.82812
mol4,FC(F)(F)c1[nH0]cc2ccccc2c1,30.5,7,0.42857143,0.75,4,2.6168272,7.3132687,288,20,10,20,32.954617,1.6477309,6,1,0.047619049,11,21,0,1,0.047619049,10,0,7.0452085,5.4641018,3.9921281,2.9433756,0,197.159,14,0,0,10,0,3,0,1,0,0,0,15,10.181798,6.4746914,6.5714984,4.16325,0,0.61744827,4.9068904,74,1.97798,1.0108126,-1.0108126,0.42958131,0.24767613,18.954454,25.592316,6.6995511,0,0,0,9.0455017,14.463444,49.019615,0,35.725906,0,5.6825762,0,0.91083801,0.63500065,0.034401625,0.089161992,0.36499935,0.054760367,150.45529,104.89154,5.6825762,14.728078,60.291824,9.0455017,1.01,-1.0089999,1.01,-1.0089999,0.42970297,0.24777007,0.91083801,0.63500065,0.034401625,0.089161992,0.36499935,0.054760367,150.45529,104.89154,5.6825762,14.728078,60.291824,9.0455017,0.42970297,0.24777007,10.515555,3.8677685,2.3431952,7.3165379,2.6076245,1.5418365,1.3627703,24.371758,11.488242,4.7291932,1,0,0,0,12,5.6825762,0,0,0,148.53047,6.6995511,0,3.5651,0,16.78553,0,0,2.7567475,0,7.7595162,110.57621,0,44.880341,4.6862001,0,61.665871,7.7595162,2.7567475,5.1459289,105.43027,0,0,12.89,0.87367022,165.18336,225.66753,2.82776,5.3826761,-131.1913,-594.28638,-104.1743,-9.5545998,9.5545998,-1.10334,34.557411,0.87890446,3.6402795,29.928194,0.0076705054,-1.6035827,0.092017502,3.0656118,0.24413507,0.58501393,26.287914,5.9925723,-130.46506,-592.12701,-104.33779,-9.4886999,9.4886999,-1.26582,0.64992213,1528.7289,2.7845623,5.2036252,-119.71445,-569.76172,-109.90796,-9.6817503,9.6817503,-1.24756,354.6434,146.73663,202.04015,338.79492,15.848473,148.20399,203.85851,55.303513,55.654507,0.41375828,0.56969947,0.95531154,0.044688474,0.41789585,0.57482678,187.43799,1.1952425,0.018572623,2.524826,1.4468987,0.34408686,164.95312
mol13,O=C(OCC)c1[nH0][nH0](Cc2ccccc2)c(C)c1,37,11,0.45454547,0.83333331,6,3.1723533,8.0212154,657,23,11,34,51.670769,1.5197284,16,7,0.2,11,35,1,7,0.2,23,0,10.589239,8.878315,5.9590588,4.2986941,0,244.29399,18,0,0,14,0,0,0,2,2,0,0,19,12.957819,9.9662552,8.7027082,5.6590319,0,0.52150291,5.2479277,88,1.7964398,1.3927065,-1.3927065,0.22547927,0.22296163,32.291866,70.797478,0,6.6995511,0,0,14.708499,51.958797,61.274521,0,9.4210396,0,13.566921,2.503756,0.88306779,0.52702588,0.0610536,0.11693219,0.47297412,0.055878595,232.44325,138.72504,16.070677,30.779177,124.4974,14.708499,1.392,-1.393,1.392,-1.393,0.22557472,0.22325915,0.88306779,0.52702588,0.0610536,0.11693219,0.47297412,0.055878595,232.44325,138.72504,16.070677,30.779177,124.4974,14.708499,0.22557472,0.22325915,14.409972,6.9632001,3.9958377,10.347971,4.8937588,2.7636702,2.8133595,39.112686,22.345312,7.1340847,2,0,0,0,11,22.987961,0,0,0,198.23439,30.611359,0,2.68292,0,26.185041,10.999887,20.926258,32.561287,0,0,105.85911,0,85.091606,6.86695,34.862103,18.439579,0,8.69907,0,124.29868,28.671722,66.652031,44.119999,0.71245891,263.22244,342.88855,2.21,4.1581135,-132.93182,-826.18298,3.46331,-9.6129799,9.6129799,-0.042720001,29.168854,3.2349362,1.6740065,24.94754,0.00578677,-0.97060966,0.38161689,2.3551741,0.24867235,-1.756201,23.273535,3.8694928,-133.31781,-822.07263,-26.54319,-9.65135,9.65135,-0.19032,0.26223624,2864.3892,3.4242039,4.2657528,-122.11575,-808.53198,-20.73987,-9.7301798,9.7301798,-0.21233,505.19934,323.47772,181.72162,463.08224,42.117104,450.28101,253.13821,141.7561,197.14278,0.64029717,0.3597028,0.91663271,0.083367303,0.8912937,0.50106603,290.32471,0.97980922,0.079125822,3.2345254,2.0663612,0.9098497,249.32812
mol14,O=C(O)C(C)Cc1ccccc1,37.200001,7,0.42857143,0.75,4,2.6459539,6.8380055,212,13,6,24,31.800268,1.3250113,12,5,0.20833333,6,24,1,5,0.20833333,17,0,7.0266705,6.1712084,3.9662416,3.5385108,0,164.20399,12,0,0,10,0,0,0,0,2,0,0,12,8.9746914,6.9746914,5.6983771,4.5436769,0,0.65002245,4.5849624,54,2.2183652,1.0135571,-1.0135571,0.25923502,0.32663038,25.592316,21.326929,0,0,10.324173,14.708499,0,10.909853,80.022194,0,0,0,13.566921,7.7675405,0.74830353,0.60942066,0.11581068,0.2516965,0.39057937,0.13588582,137.8513,112.26651,21.334461,46.367134,71.95192,25.032671,1.015,-1.016,1.015,-1.016,0.25911331,0.3257874,0.74830353,0.60942066,0.11581068,0.2516965,0.39057937,0.13588582,137.8513,112.26651,21.334461,46.367134,71.95192,25.032671,0.25911331,0.3257874,10.083333,4.8888888,3.515625,7.4624853,3.5079942,2.4615855,2.1815295,27.205517,14.076484,4.8384042,2,0,0,2,9,0,0,0,0,128.6765,14.708499,27.133842,1.94977,0,7.7454643,23.862217,25.385227,7.5963712,18.868406,0,88.215919,0,33.326015,4.6945801,23.862217,0,29.796022,3.185575,0,107.08433,7.7454643,33.326015,37.299999,0.69493246,184.21843,236.2877,2.1289999,4.2869339,-90.499588,-469.90143,-80.254448,-9.8195496,9.8195496,0.041170001,20.973379,1.5530516,-1.104256,19.487707,0.0053380332,-2.9643435,0.10491165,2.1290166,0.20972754,-2.3066452,20.591963,4.1754041,-90.764931,-466.3956,-71.368141,-9.7084198,9.7084198,-0.19021,0.66352355,1060.5073,2.5413527,4.1596141,-84.892799,-461.06119,-79.211182,-9.9456301,9.9456301,-0.09787,362.0607,210.05002,152.0107,287.27954,74.781166,213.20076,154.44287,58.039318,58.757896,0.58015138,0.41984865,0.79345679,0.20654318,0.58885366,0.42656621,199.011,0.94471914,0.14378922,2.3868401,1.2411798,0.90507895,173.8125
mol15,Cc1cc2CCc2c(C)c1C,37.5,5,0.40000001,0.66666669,3,2.1168346,6.6353545,138,16,6,25,24.739689,0.98958755,14,3,0.11538462,6,26,0,3,0.11538462,20,0,7.4915638,7.4915638,4.2844572,4.2844572,0,146.233,11,0,0,11,0,0,0,0,0,0,0,12,8.0080719,8.0080719,5.1983771,5.1983771,0,0.71860999,4.5849624,60,2.0968785,0.43879008,-0.43879008,0.14199902,0.12561795,55.45002,4.2653861,0,0,0,0,0,84.688354,12.254904,0,0,0,0,0,1,0.6188184,0,0,0.38118163,0,156.65866,96.94326,0,0,59.715405,0,0.442,-0.43700001,0.442,-0.43700001,0.1402715,0.12585813,1,0.6188184,0,0,0.38118163,0,156.65866,96.94326,0,0,59.715405,0,0.1402715,0.12585813,7.6388888,2.5,1.024,6.0332351,1.9227798,0.76899815,1.0545985,28.695103,15.304898,4.7685595,0,0,0,0,11,0,0,0,0,146.69353,0,0,2.7104001,0,0,0,0,15.927875,37.736813,0,17.643185,0,99.978043,4.8060999,0,0,0,15.927875,0,55.379993,0,99.978043,0,0.61670524,156.65866,237.11977,3.8515,0.20471688,-69.386269,-391.68628,36.41164,-8.8054705,8.8054705,0.52899998,34.421101,7.6140943,-0.76664925,21.311188,8.326942e-05,-0.21606299,-0.33313236,3.6340427,0.97221297,2.1948256,22.077837,0.16302454,-69.572029,-389.70221,22.27499,-9.0499601,9.0499601,0.11258,0.026018776,785.89642,2.3182483,0.21822236,-65.855301,-384.71301,23.912769,-8.9333296,8.9333296,0.40998,361.73199,241.85095,119.88107,361.73199,0,106.89812,52.388023,121.96989,54.510094,0.6685915,0.3314085,1,0,0.29551744,0.14482552,192.30621,0.83123827,0.065099329,2.2088275,1.8016465,0.56357282,175.92188
mol17,O=C1C(C)C2CCC1(C)C2(C)C,38,4,0.25,0.33333334,3,1.8649843,6.9305148,156,23,0,30,34.094318,1.1364774,18,4,0.12903225,0,31,1,4,0.12903225,30,0,8.4771624,8.0689144,4.9539595,4.7498355,0,166.26399,12,0,0,11,0,0,0,0,1,0,0,13,9.1462641,8.1462641,5.4105191,4.833169,0,0.68129086,4.7004399,72,2.4429059,0.65486795,-0.65486795,0.21801157,0.45278695,76.776947,0,8.458519,0,0,0,0,17.402626,74.990707,0,0,0,13.566921,0,0.92904174,0.55419785,0.070958287,0.070958287,0.44580215,0,177.6288,105.96026,13.566921,13.566921,85.235466,0,0.65899998,-0.65499997,0.65899998,-0.65499997,0.21699545,0.45343512,0.92904174,0.55419785,0.070958287,0.070958287,0.44580215,0,177.6288,105.96026,13.566921,13.566921,85.235466,0,0.21699545,0.45343512,8.5917158,2.0793951,0.73469388,7.9262309,1.9031436,0.66823101,1.257063,32.164272,20.635727,4.9038696,1,0,0,0,10,13.566921,0,0,0,153.66786,8.458519,0,2.6477001,0,5.6876111,23.862217,0,8.8215923,0,0,0,37.736813,133.30406,4.8783002,23.862217,0,8.8215923,0,0,37.736813,5.6876111,133.30406,17.07,0.64945936,191.19572,256.00369,2.27,0.11797457,-85.621727,-513.14838,11.1758,-10.27349,10.27349,0.97509003,605.66504,275.89969,0.31751069,142.14073,0.018393973,-1.3133556,-2.9166319,179.65427,0.041872177,10.873846,141.82217,2.4723513,-85.986908,-512.6076,-10.55081,-9.9886503,9.9886503,0.74005997,0.60670471,858.22339,2.2719619,0.26619917,-81.254967,-490.12115,-19.21365,-10.6444,10.6444,1.00011,367.69727,255.7802,111.91706,332.77301,34.924259,168.55916,73.305672,143.86314,95.253479,0.69562715,0.30437285,0.90501899,0.094981022,0.45841831,0.19936422,208.65715,0.8797037,0.36198372,1.9452828,1.427529,1.1703811,189
mol20,O=C(OCC)c1[nH0]cc(OC)cc1,39,9,0.44444445,0.80000001,5,2.8413632,7.0577445,270,16,6,24,38.701141,1.6125475,11,6,0.25,6,24,1,6,0.25,17,0,7.6111159,5.9391575,3.947567,2.1564655,0,181.19099,13,0,0,9,0,0,0,1,3,0,0,13,9.681798,6.5604777,6.2743869,2.7651849,0,0.6193822,4.7004399,58,2.2573307,1.2584426,-1.2584426,0.24811198,0.27526319,37.793816,74.278816,6.6995511,0,0,0,14.708499,43.257484,0,0,0,5.6825762,13.566921,5.0075121,0.80613708,0.33590108,0.12068453,0.1938629,0.66409892,0.073178366,162.02966,67.514496,24.25701,38.965508,133.48068,14.708499,1.257,-1.2589999,1.257,-1.2589999,0.24821003,0.27482128,0.80613708,0.33590108,0.12068453,0.1938629,0.66409892,0.073178366,162.02966,67.514496,24.25701,38.965508,133.48068,14.708499,0.24821003,0.27482128,11.076923,5.671875,3.3240998,8.3212299,4.148612,2.3765538,2.6555042,26.680723,18.135277,4.9196095,2,0,0,0,6,19.249496,0,0,0,139.04185,34.874081,0,1.2668999,10.999887,24.530994,10.999887,20.926258,26.618963,35.383869,0,52.500725,0,38.569443,4.6745501,34.862103,27.785418,0,8.0001755,0,52.500725,28.671722,68.709885,48.419998,0.75492257,200.99518,240.0127,0.87199998,5.1490016,-107.17449,-534.04034,-90.058647,-9.6118698,9.6118698,-0.56645,38.647659,10.62569,2.8888743,28.086458,0.00011574104,-1.6215327,1.1833175,1.5415717,0.31025338,-2.7894945,25.197584,5.0222321,-107.53823,-530.67413,-93.543022,-9.4835396,9.4835396,-0.68603998,0.72773808,1637.8044,3.0065105,4.8365793,-98.8125,-521.97717,-91.45443,-9.7263203,9.7263203,-0.63572001,397.80066,294.03098,103.76967,336.02969,61.770947,369.59692,130.64601,190.26131,238.95093,0.73914152,0.26085848,0.84471881,0.15528117,0.92910087,0.32842082,209.9157,1.0058309,0.036819827,3.3738656,1.1613165,0.647394,180.14062
mol24,ClC1Cc2cc(OC)c(C)cc21,41,7,0.42857143,0.75,4,2.4511197,6.8609343,188,16,6,23,32.768898,1.4247346,11,3,0.125,6,24,0,3,0.125,18,0,7.9812994,6.4391575,4.4722033,3.2051773,1,182.64999,12,0,0,10,1,0,0,0,1,0,0,13,8.7151785,7.0080719,5.7195454,4.0268402,0,0.68129086,4.7004399,64,1.9788445,0.67217565,-0.67217565,0.11750187,0.51718897,46.324589,35.016991,0,0,0,0,0,46.329514,12.254904,29.581947,0,0,0,2.503756,0.98544425,0.527116,0.014555732,0.014555732,0.472884,0,169.50795,90.67012,2.503756,2.503756,81.341576,0,0.67299998,-0.67299998,0.67299998,-0.67299998,0.11738484,0.51708764,0.98544425,0.527116,0.014555732,0.014555732,0.472884,0,169.50795,90.67012,2.503756,2.503756,81.341576,0,0.11738484,0.51708764,8.5917158,3.0470915,1.3313609,7.8742747,2.7687118,1.2015673,1.8167998,27.916723,14.361277,5.0420504,0,0,0,0,10,0,0,0,0,153.21968,10.962276,0,2.9350901,10.999887,0,0,0,9.5567245,54.252274,0,35.286369,4.7258277,77.718086,5.0139999,0,10.999887,0,19.52598,0,54.154774,0,107.85853,9.2299995,0.7632426,172.0117,239.30791,2.9849999,2.3017247,-92.12188,-463.25565,7.5159798,-8.78265,8.78265,0.21111,39.568363,12.645378,-0.19864765,22.23023,0.0027019675,-1.8835608,-0.21030645,2.7715733,0.019894291,2.1287851,22.428879,2.8581104,-91.514458,-459.35397,-14.33062,-8.9588499,8.9588499,-0.20652001,0.42640918,1377.7125,2.7464359,2.0263984,-85.145592,-453.18753,-1.61158,-8.9164495,8.9164495,0.12876,383.18729,236.87665,146.31064,380.32721,2.8600833,159.41798,98.467056,90.566002,60.95092,0.61817461,0.38182542,0.99253607,0.0074639311,0.41603151,0.2569685,206.14227,1.0021948,0.058401044,2.3598993,1.7456276,0.57030052,182.25
mol29,O=C(O)CCC(C)c1ccc(C)cc1,41.5,9,0.44444445,0.80000001,5,2.9448397,7.2743459,339,16,6,30,38.187168,1.2729056,16,7,0.23333333,6,30,1,7,0.23333333,23,0,8.6564264,7.8009648,4.8769255,4.4491944,0,192.258,14,0,0,12,0,0,0,0,2,0,0,14,10.552042,8.552042,6.5922241,5.4375238,0,0.59167278,4.8073549,64,2.2150505,1.0784371,-1.0784371,0.24072462,0.30717346,55.62056,17.061544,0,0,10.324173,14.708499,0,29.65753,69.97583,0,0,0,13.566921,7.7675405,0.78797066,0.55316621,0.097559027,0.21202937,0.44683379,0.11447034,172.31546,120.96783,21.334461,46.367134,97.714775,25.032671,1.0829999,-1.0779999,1.0829999,-1.0779999,0.24007387,0.30705008,0.78797066,0.55316621,0.097559027,0.21202937,0.44683379,0.11447034,172.31546,120.96783,21.334461,46.367134,97.714775,25.032671,0.24007387,0.30705008,12.071428,5.7777777,4.3878117,9.3661032,4.3870897,3.2767985,2.9349954,33.392689,18.449312,5.7465672,2,0,0,2,11,0,0,0,0,160.29349,14.708499,27.133842,2.96332,0,7.7454643,23.862217,25.385227,6.37115,0,4.4107962,70.572739,37.736813,66.652031,5.6463799,23.862217,0,25.385227,10.781946,0,108.30955,7.7454643,66.652031,37.299999,0.67424393,218.6826,285.14606,2.869,4.589211,-104.01505,-605.35297,-94.08017,-9.4787903,9.4787903,0.11095,23.673162,3.2675514,-2.107136,21.881115,0.01591268,-2.1550343,0.17558268,2.855618,0.43379858,-4.5226169,23.988251,4.2368183,-104.33646,-599.37384,-82.519943,-9.5163603,9.5163603,-0.19837999,0.66597158,1540.2809,2.8304648,4.4757857,-97.870422,-595.29895,-94.449242,-9.6227198,9.6227198,-0.032590002,409.9523,263.68341,146.26888,330.12885,79.823433,285.56915,157.67784,117.41455,127.8913,0.64320517,0.35679486,0.80528605,0.19471395,0.69659114,0.38462487,238.42363,0.92815202,0.20299052,2.5152934,1.4638803,1.133252,207.14062
mol32,O=C(OC1CC(C)CCC1C(C)C)C(Cc1ccccc1)Cc1ccccc1,42.5,11,0.45454547,0.83333331,6,3.3804581,9.3596163,2077,40,12,62,71.974998,1.1608871,34,11,0.171875,12,64,1,11,0.171875,51,0,17.512285,16.695787,10.809307,10.165357,1,378.556,28,0,0,26,0,0,0,0,2,0,0,30,19.93251,18.225405,13.524878,12.13103,0,0.38983503,5.9068904,140,1.6212473,1.7062951,-1.7062951,0.15598972,0.18247713,98.103882,51.824173,0,0,0,14.708499,0,39.222332,187.49338,0,0,0,13.566921,2.503756,0.92445397,0.59590751,0.039444704,0.075546004,0.40409249,0.036101304,376.64377,242.78639,16.070677,30.779177,164.63655,14.708499,1.705,-1.712,1.705,-1.712,0.15601173,0.18165888,0.92445397,0.59590751,0.039444704,0.075546004,0.40409249,0.036101304,376.64377,242.78639,16.070677,30.779177,164.63655,14.708499,0.15601173,0.18165888,22.68,11.4075,7.038734,18.356659,9.1562958,5.616241,6.0028214,70.034966,40.043037,11.723754,1,0,0,0,25,13.566921,0,0,0,347.06253,17.212255,0,6.0919399,0,7.7454643,41.330753,0,24.014334,37.736813,0,176.43184,56.605217,99.978043,11.5005,34.862103,0,17.643185,12.839799,0,270.77386,7.7454643,99.978043,26.299999,0.64843833,407.42294,583.79645,7.2509999,1.7627419,-192.50945,-1729.9536,-88.652962,-9.4022703,9.4022703,0.29091999,71.321007,9.0557594,-1.305112,52.442089,0.0016439529,0.24833716,0.32361895,7.0774612,1.6552333,2.4204326,53.7472,1.7024338,-192.98279,-1702.8241,-48.00753,-9.3449097,9.3449097,0.090369999,0.2182364,6362.6602,4.099721,1.707382,-181.82889,-1707.2361,-75.572342,-9.5575199,9.5575199,0.14399999,675.27002,437.93777,237.33224,650.6969,24.573097,746.6839,406.31281,200.60553,340.37109,0.64853728,0.35146272,0.96360999,0.036390033,1.105756,0.60170418,462.06027,0.90092158,0.12969851,3.3954537,2.6101179,1.2228279,420.1875
mol34,O=C1Cc2cc(OC)c(cc21)C(C)C,43,7,0.42857143,0.75,4,2.5572817,7.3307681,286,20,6,28,36.283421,1.2958364,14,5,0.1724138,6,29,1,5,0.1724138,22,0,8.7556543,7.9391575,4.8716798,4.0551829,0,190.24199,14,0,0,12,0,0,0,0,2,0,0,15,10.292529,8.5854216,6.630229,4.9375238,0,0.61744827,4.9068904,74,2.0307994,0.88894594,-0.88894594,0.18868747,0.39105105,74.295982,29.78545,0,8.458519,0,0,0,28.926888,37.495354,0,0,0,13.566921,2.503756,0.91760015,0.42296931,0.082399838,0.082399838,0.57703072,0,178.96219,82.49292,16.070677,16.070677,112.53996,0,0.89200002,-0.88999999,0.89200002,-0.88999999,0.18834081,0.39101124,0.91760015,0.42296931,0.082399838,0.082399838,0.57703072,0,178.96219,82.49292,16.070677,16.070677,112.53996,0,0.18834081,0.39101124,10.515555,3.8677685,1.76,8.1589165,2.9368122,1.3143603,1.7115147,32.059101,18.178898,5.5546579,1,0,0,0,10,13.566921,0,0,0,150.73497,19.420795,0,2.5573699,10.999887,5.6876111,0,0,33.418941,54.252274,4.4107962,35.286369,0,71.895454,5.5117502,23.862217,10.999887,0,19.210949,0,54.154774,5.6876111,102.0359,26.299999,0.69586521,195.03287,273.38916,2.71,3.7799373,-102.68884,-582.23798,-18.62752,-9.0936203,9.0936203,-0.29328999,52.342327,25.148649,-0.30575839,26.372324,0.00043783878,-1.4045281,-2.4353819,4.9455485,0.019668916,-1.6892508,26.678083,3.602829,-103.01743,-578.24036,-34.40004,-9.0666599,9.0666599,-0.43065,0.63247973,1441.951,2.7531004,3.4458029,-96.422897,-571.48102,-31.82781,-9.1989803,9.1989803,-0.35163,414.82651,306.41385,108.41265,373.51511,41.311394,273.32114,96.487259,198.00119,176.83388,0.73865545,0.26134458,0.90041286,0.099587165,0.65888065,0.23259667,226.78214,0.94142795,0.14754549,2.3357084,1.9328703,0.89718419,202.07812
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mol51,O=C1Cc2ccc(C)cc21,45.5,5,0.40000001,0.66666669,3,2.1657391,6.3247519,111,11,6,18,22.529325,1.2516291,8,1,0.052631579,6,19,1,1,0.052631579,12,0,5.8474059,5.4391575,3.3992648,3.1951406,0,132.162,10,0,0,9,0,0,0,0,1,0,0,11,7.1378284,6.1378284,4.7708569,4.1935067,0,0.76016748,4.4594316,54,1.9858123,0.57442975,-0.57442975,0.29199329,0.50780934,32.236782,12.796158,0,8.458519,0,0,0,35.419662,24.509808,0,0,0,13.566921,0,0.89316362,0.57876712,0.10683637,0.10683637,0.42123291,0,113.42093,73.496391,13.566921,13.566921,53.491459,0,0.57499999,-0.57499999,0.57499999,-0.57499999,0.29217392,0.50782609,0.89316362,0.57876712,0.10683637,0.10683637,0.42123291,0,113.42093,73.496391,13.566921,13.566921,53.491459,0,0.29217392,0.50782609,6.6942148,2.25,1.0158731,4.6241279,1.4814855,0.64282876,0.68505788,21.976343,9.7036562,4.0031233,1,0,0,0,8,13.566921,0,0,0,99.268044,8.458519,0,1.73379,0,5.6876111,0,0,33.418941,18.868406,0,52.929554,0,33.326015,3.92135,23.862217,0,0,9.5567245,0,71.797958,5.6876111,33.326015,17.07,0.69764483,126.98785,189.44023,1.874,3.1354344,-68.549866,-314.65787,26.80372,-9.4916697,9.4916697,-0.35229999,34.207664,18.657887,-0.24140905,15.926722,8.1817045e-05,-2.0128582,-3.0066307,3.0227835,0.0073694126,-0.3931765,16.168131,2.9264355,-68.718544,-314.29669,6.5399299,-9.5436697,9.5436697,-0.47553,0.55300367,652.52106,2.2219996,2.8522773,-64.257889,-307.75714,12.05771,-9.5502701,9.5502701,-0.41632,323.48697,197.54097,125.946,284.42227,39.064716,113.58606,72.418953,71.594978,41.16711,0.61066127,0.3893387,0.87923867,0.12076132,0.35113025,0.22386976,157.33072,0.94359303,0.035348311,2.2390451,1.3409538,0.42096618,140.0625
mol56,OC(CCCc1ccccc1)c1ccccc1,47,11,0.45454547,0.83333331,6,3.2462375,7.8270402,614,20,12,35,40.466255,1.1561787,18,6,0.16666667,12,36,0,6,0.16666667,24,0,9.9193869,9.4721737,6.130043,5.8718438,0,226.319,17,0,0,16,0,0,0,0,1,0,0,18,11.924439,10.924439,8.3601732,7.7828231,0,0.54234898,5.1699252,80,1.5723618,1.1488005,-1.1488005,0.18300022,0.33703154,25.592316,51.824173,0,0,10.324173,0,0,30.521019,122.54904,0,0,0,0,7.7675405,0.92721927,0.64703,0.031247865,0.072780751,0.35296997,0.041532885,230.48654,160.8376,7.7675405,18.091713,87.740662,10.324173,1.148,-1.149,1.148,-1.149,0.18292683,0.33681461,0.92721927,0.64703,0.031247865,0.072780751,0.35296997,0.041532885,230.48654,160.8376,7.7675405,18.091713,87.740662,10.324173,0.18292683,0.33681461,13.432098,7.4380164,4.6390533,9.936574,5.3891511,3.3056834,3.1499825,40.964275,19.677727,7.2425733,1,0,0,1,16,0,0,0,0,218.38603,0,13.566921,3.8383701,25.385227,0,0,0,6.37115,18.868406,0,176.43184,44.20546,0,7.0892801,0,25.385227,0,12.839799,0,233.03706,0,0,20.23,0.64647287,248.57826,350.08276,4.2649999,1.4757062,-113.47799,-708.68414,-17.683121,-9.4339504,9.4339504,0.39341,42.71637,3.7051501,0.70983756,36.589275,0.0084465826,-0.97519189,0.091539659,4.0709224,1.5486078,-1.7489678,35.87944,1.3068305,-113.71091,-703.79456,-5.4148598,-9.2878704,9.2878704,0.15837,0.32525033,3595.4631,3.9858129,1.3573408,-106.95899,-697.19214,-8.8112497,-9.54251,9.54251,0.25316,489.56799,293.35178,196.21622,457.48422,32.08379,336.76785,225.45244,97.135551,111.3154,0.59920537,0.40079463,0.93446511,0.065534905,0.68788779,0.46051303,281.97363,0.90925395,0.035205666,3.862324,1.3090705,0.72469449,248.90625
mol62,O=C(OCC)C(C#N)=Cc1ccccc1,48.5,9,0.44444445,0.80000001,5,2.9166269,7.5061231,398,18,6,26,39.138134,1.5053129,11,6,0.23076923,6,26,2,7,0.26923078,17,1,8.4349184,7.1712084,4.6156707,3.6951406,0,201.22499,15,0,0,12,0,0,0,1,2,0,0,15,11.096012,8.3889055,7.2743869,5.0816817,0,0.56650949,4.9068904,66,2.3252144,1.1495088,-1.1495088,0.26461262,0.27071324,12.796158,49.074383,22.508045,0,0,0,14.708499,33.211121,61.274521,0,17.742489,0,13.566921,2.503756,0.86463904,0.56423378,0.07067579,0.13536097,0.43576619,0.064685188,196.60672,128.29881,16.070677,30.779177,99.087082,14.708499,1.149,-1.15,1.149,-1.15,0.2645779,0.2704348,0.86463904,0.56423378,0.07067579,0.13536097,0.43576619,0.064685188,196.60672,128.29881,16.070677,30.779177,99.087082,14.708499,0.2645779,0.2704348,13.066667,7.3024693,4.5714288,8.6901541,4.6987882,2.8622282,2.722213,31.158724,15.559277,5.9437623,2,0,0,0,11,31.30941,0,0,0,171.03447,17.212255,0,2.1566839,0,7.7454643,34.862103,68.587364,3.185575,3.185575,0,88.215919,17.643185,33.326015,5.6665001,34.862103,31.059357,0,22.972897,0,88.215919,46.314907,33.326015,50.09,0.71259236,227.38589,282.38443,2.2379999,4.8951683,-109.89674,-587.13818,-15.81296,-9.8930902,9.8930902,-0.88031,33.33741,3.9775877,-0.90853584,24.734785,0.0039021736,-1.4276358,0.39110303,1.6069791,0.12670809,2.6230545,25.64332,4.9384894,-110.13477,-583.15833,-15.04669,-9.7695904,9.7695904,-0.84855998,0.58029693,2038.2307,3.1826267,4.9996538,-101.4304,-573.97125,-7.4238601,-9.97227,9.97227,-1.01827,443.63553,255.59108,188.04446,403.00333,40.632225,293.67416,216.25113,67.546623,77.423027,0.57612848,0.42387149,0.90841079,0.091589198,0.66197163,0.48745221,237.63838,0.97541463,0.069066532,3.3228199,1.366021,0.87325406,206.29688
mol70,[S+2]([O-])([O-])(OCCOCc1ccccc1)c1ccc(C)cc1,49.5,14,0.5,1,7,3.5639384,8.4324636,1144,27,12,39,59.072037,1.5146676,18,8,0.2,12,40,0,8,0.2,28,0,12.675211,9.8174725,8.064002,5.0856042,0,306.38199,21,0,0,16,0,0,0,0,4,0,1,22,15.131546,11.217332,10.077317,6.9350882,0,0.46827638,5.4594316,102,1.5631868,1.6032077,-1.6032077,0.1855177,0.23412259,60.788033,85.352608,11.512783,0,0,4.1846013,0,47.674564,61.274521,0,0,32.016521,4.945097,2.503756,0.85930818,0.4783667,0.12720406,0.14069179,0.52163327,0.013487728,266.60251,148.41446,39.465378,43.649979,161.83801,4.1846013,1.605,-1.601,1.605,-1.601,0.18504673,0.23422861,0.85930818,0.4783667,0.12720406,0.14069179,0.52163327,0.013487728,266.60251,148.41446,39.465378,43.649979,161.83801,4.1846013,0.18504673,0.23422861,17.355371,8.5850182,5.9504132,14.778819,7.248178,4.9909005,5.1009293,46.270275,29.985725,8.4273987,4,0,0,0,16,39.465378,0,0,0,246.46201,11.512783,0,3.1835201,0,48.171688,28.12845,41.852516,6.37115,1.5507339,0,158.78867,0,54.252274,8.0619802,67.716988,0,1.5507339,6.37115,0,179.71492,41.852516,41.909164,52.599998,0.76343733,310.25247,401.31912,3.00174,5.4737144,-163.55957,-1028.4454,-115.76963,-9.5437002,9.5437002,-0.91055,37.531605,3.0184705,-1.4188763,33.899593,0.012732551,-9.4399748,0.10480564,2.8310413,0.8809523,-2.3350382,35.31847,6.4459314,-165.24619,-1017.609,36.343208,-9.4183702,9.4183702,-1.70434,1.6815145,6843.8662,4.7262764,5.463521,-153.19838,-1003.061,-105.67579,-9.6513996,9.6513996,-0.75817001,592.36621,374.45651,217.90968,522.76788,69.598328,601.00269,348.87338,156.54683,252.1293,0.63213688,0.36786312,0.88250792,0.11749207,1.0145797,0.58894885,337.80991,1.0571162,0.048252754,5.029696,1.2267585,1.1048486,289.82812
mol72,CC1(C)CC(C)(c2ccccc21)c1ccccc1,50,8,0.5,1,4,2.7034385,8.0805683,527,32,12,38,37.924034,0.99800086,20,4,0.1,12,40,0,4,0.1,28,0,11.403259,11.403259,6.6951408,6.6951408,0,236.358,18,0,0,18,0,0,0,0,0,0,0,20,12.803119,12.803119,8.5394583,8.5394583,0,0.53921634,5.321928,102,1.8672614,0.84831691,-0.84831691,0.073162355,0.072780609,46.919247,38.388474,0,0,0,0,0,15.326932,166.53717,0,0,0,0,0,1,0.6807009,0,0,0.3192991,0,267.17181,181.86411,0,0,85.307716,0,0.85100001,-0.84600002,0.85100001,-0.84600002,0.072855465,0.073286049,1,0.6807009,0,0,0.3192991,0,267.17181,181.86411,0,0,85.307716,0,0.072855465,0.073286049,13.005,4.528616,2.0767982,9.7979765,3.3501041,1.5156424,1.8235691,45.015862,21.86414,7.6567888,0,0,0,0,18,0,0,0,0,252.93591,0,0,4.6739001,0,0,0,0,9.5567245,0,0,158.78867,18.868406,99.978043,7.6981001,0,0,0,9.5567245,0,177.65706,0,99.978043,0,0.62773883,267.17181,376.5228,6.9164,0.40062577,-111.86503,-823.26385,34.837769,-9.2167196,9.2167196,0.48252001,69.611801,7.9911137,-0.41201681,41.927631,0.014522405,3.4754295,0.25995943,6.4450183,0.029726693,12.973554,42.339649,0.028653098,-112.03832,-816.56128,46.99604,-9.1646204,9.1646204,0.21702,0.062002666,2058.1873,2.9509192,0.37884167,-105.85239,-810.49121,26.69986,-9.3995104,9.3995104,0.32758,464.16574,290.86948,173.29626,464.16574,0,247.52994,146.60864,117.57321,100.92129,0.62665004,0.37334996,1,0,0.53327918,0.31585407,288.36276,0.89784616,0.30988866,2.5528715,1.6592661,1.4211234,263.25
mol73,O=C(c1ccccc1)c1ccc(C)cc1,50,9,0.44444445,0.80000001,5,2.8773861,7.494626,378,20,12,27,32.059444,1.1873868,12,3,0.10714286,12,28,1,3,0.10714286,15,0,8.6044006,8.1961527,4.9361749,4.7320509,0,196.24899,15,0,0,14,0,0,0,0,1,0,0,16,10.673362,9.6733618,7.2708569,6.6935067,0,0.59002918,5,74,1.828325,0.88017344,-0.88017344,0.2194317,0.32567912,17.213238,38.388474,0,8.458519,0,0,0,18.747677,112.50268,0,0,0,13.566921,0,0.93504846,0.69331199,0.064951569,0.064951569,0.30668804,0,195.31058,144.81728,13.566921,13.566921,64.060234,0,0.87900001,-0.88099998,0.87900001,-0.88099998,0.21956769,0.32576618,0.93504846,0.69331199,0.064951569,0.064951569,0.30668804,0,195.31058,144.81728,13.566921,13.566921,64.060234,0,0.21956769,0.32576618,11.484375,5.3650794,2.9822485,7.5647187,3.4162567,1.846494,1.722868,33.443516,14.076484,6.243608,1,0,0,0,13,13.566921,0,0,0,178.31052,8.458519,0,3.2260201,0,5.6876111,0,0,33.418941,0,0,158.78867,0,33.326015,6.10535,23.862217,0,0,9.5567245,0,158.78867,5.6876111,33.326015,17.07,0.66778386,208.8775,293.88101,3.7190001,3.0396063,-98.741722,-562.87701,15.53518,-9.5041504,9.5041504,0.045559999,54.849228,2.174123,1.4267632,30.94792,0.0075018946,-1.5503275,0.40526187,2.3486617,5.7972479,18.965759,29.521156,2.8444967,-98.905281,-560.2702,8.6796303,-9.47439,9.47439,-0.18127,0.51799417,1796.2739,3.0253983,2.8573711,-92.647827,-552.23755,8.4315996,-9.62609,9.62609,-0.04662,426.80072,223.78944,203.01129,391.07986,35.720882,196.71092,178.85295,20.778158,17.857979,0.52434176,0.47565824,0.91630548,0.083694518,0.4608964,0.41905493,234.61644,0.93223006,0.095985465,3.1160274,1.3673272,0.96539265,210.51562
mol74,[nH0]1ccc(C)c(c1)C=NN(C)C,50,7,0.42857143,0.75,4,2.6518269,6.8353572,213,13,6,25,34.706474,1.3882591,13,5,0.2,6,25,1,6,0.23999999,18,0,7.651042,6.309401,3.8183825,1.9493587,0,163.224,12,0,0,9,0,0,0,3,0,0,0,12,8.9746914,6.9831276,5.6983771,2.6354284,0,0.65002245,4.5849624,54,2.2271557,0.79189914,-0.79189914,0.10719094,0.33161956,120.56622,33.807461,0,0,0,0,0,33.211121,0,0,0,9.4210396,5.6825762,0,0.92548358,0.23836949,0.074516423,0.074516423,0.76163048,0,187.58481,48.314735,15.103616,15.103616,154.37369,0,0.79400003,-0.79299998,0.79400003,-0.79299998,0.1070529,0.33165196,0.92548358,0.23836949,0.074516423,0.074516423,0.76163048,0,187.58481,48.314735,15.103616,15.103616,154.37369,0,0.1070529,0.33165196,10.083333,4.8888888,3.515625,7.3753104,3.4625843,2.427237,2.1281362,27.80831,17.51169,4.9516077,2,0,0,0,9,15.103616,0,0,0,178.33147,0,0,1.28552,0,19.787321,17.214357,0,6.37115,82.457382,0,52.071899,0,33.326015,5.0254998,0,36.450329,0,6.37115,0,52.071899,0,116.33475,28.49,0.66880322,202.68842,244.05385,0.991,3.3576844,-84.57135,-453.12451,74.192253,-8.7714195,8.7714195,-0.13563,35.14257,3.842133,-0.30036536,24.704826,0.00065591966,-0.96872532,0.89708573,1.7774974,0.036589097,3.9203706,25.005192,1.4861945,-84.782158,-451.81631,60.478851,-9.3238001,9.3238001,-0.59732997,0.31337622,1246.7417,2.7637341,1.9495982,-75.976501,-438.41663,59.13522,-9.1071701,9.1071701,-0.60562998,387.0434,327.00864,60.034779,366.94034,20.103056,259.64484,47.607578,266.97385,212.03728,0.84488875,0.15511122,0.94805992,0.051940057,0.67084169,0.12300321,211.08437,0.9168278,0.083389811,2.7567699,1.3993602,0.79608059,178.03125
mol78,Fc1ccc(cc1)C(=O)C=C(C)c1ccc(F)cc1,50.5,12,0.5,1,6,3.2803087,8.1684132,780,26,12,31,44.560535,1.4374366,12,4,0.125,12,32,2,5,0.15625,18,0,10.36033,9.1961527,5.8021731,5.2200847,0,258.267,19,0,0,16,0,2,0,0,1,0,0,20,13.828063,10.828063,9.0585508,7.3264999,0,0.5023343,5.321928,94,1.7430774,1.1127174,-1.1127174,0.16745384,0.25817138,15.004698,38.388474,18.041691,8.458519,0,0,0,108.94908,24.509808,0,0,23.817272,13.566921,0,0.85090244,0.68136513,0.14909755,0.14909755,0.31863487,0,213.35228,170.84308,37.384193,37.384193,79.893379,0,1.114,-1.113,1.114,-1.113,0.16696589,0.25786164,0.85090244,0.68136513,0.14909755,0.14909755,0.31863487,0,213.35228,170.84308,37.384193,37.384193,79.893379,0,0.16696589,0.25786164,15.39,7.1358023,4.5,10.411591,4.7119937,2.9154558,2.5820708,38.077515,16.482485,7.2261415,1,0,0,0,17,13.566921,0,0,0,220.16948,8.458519,0,4.7936001,0,5.6876111,0,0,30.233366,0,0,180.21626,0,63.246243,7.20755,23.862217,29.920227,0,6.37115,21.42761,158.78867,5.6876111,33.326015,17.07,0.75269693,250.73647,343.12213,4.415,1.0468477,-151.90735,-834.8205,-61.93858,-9.4917803,9.4917803,-0.76370001,56.907017,4.3632765,-0.91683525,38.319839,0.072745837,-3.517828,1.0569627,3.3252935,0.08337225,9.7689009,39.236671,0.71598113,-151.54729,-827.16479,-63.468182,-9.5183897,9.5183897,-0.84850001,0.097617343,4213.3257,4.0390391,0.95950717,-141.0851,-814.17706,-61.65834,-9.7192602,9.7192602,-0.83143002,478.33096,229.92351,248.40746,387.259,91.071953,256.1348,276.47751,18.483953,20.342716,0.48067871,0.51932132,0.8096047,0.19039527,0.53547609,0.5780046,272.01822,1.0628271,0.043308184,3.5073605,1.6325667,0.72990346,243
mol81,O=C1C=C(c2ccccc21)c1ccccc1,50.799999,8,0.5,1,4,2.729423,7.7132759,409,24,12,26,30.388792,1.1687998,10,1,0.035714287,12,28,2,1,0.035714287,14,0,8.6817513,8.2735023,5.2695084,5.0653839,0,206.24399,16,0,0,15,0,0,0,0,1,0,0,18,10.957819,9.957819,7.8601732,7.2828231,0,0.58587331,5.1699252,86,1.7141757,0.84128666,-0.84128666,0.22255985,0.34143072,2.2085397,42.653858,0,8.458519,0,0,0,18.880524,110.29414,0,0,0,13.566921,0,0.93080306,0.72804123,0.069196917,0.069196917,0.2719588,0,182.49557,142.74158,13.566921,13.566921,53.320919,0,0.83999997,-0.83899999,0.83999997,-0.83899999,0.22261904,0.34207389,0.93080306,0.72804123,0.069196917,0.069196917,0.2719588,0,182.49557,142.74158,13.566921,13.566921,53.320919,0,0.22261904,0.34207389,11.111111,4.704,2.0799999,7.1068339,2.9084978,1.2535039,1.2918882,33.86993,11.89007,6.4461298,1,0,0,0,14,13.566921,0,0,0,166.9191,8.458519,0,3.1318901,0,5.6876111,0,3.185575,33.418941,0,0,176.43184,0,0,6.3231502,23.862217,0,3.185575,9.5567245,0,176.43184,5.6876111,0,17.07,0.69090599,196.0625,298.51239,3.8010001,3.4269314,-103.04577,-594.26868,53.834049,-9.3506498,9.3506498,-1.0321,50.781528,13.301797,0.034573805,27.544037,0.00015492973,-1.7973353,-0.68076408,2.6690869,0.7387169,7.9472151,27.509464,3.2292993,-103.16788,-592.10626,38.241482,-9.1936102,9.1936102,-0.95902997,0.51847214,1840.8459,2.9875698,3.1513555,-96.398033,-582.37384,42.861511,-9.4621296,9.4621296,-1.08254,429.66797,220.76366,208.90431,394.25726,35.410694,185.44147,175.27072,11.859342,10.170752,0.51380056,0.48619941,0.91758591,0.082414091,0.43159249,0.40792131,233.05489,0.95297205,0.11238322,2.8885891,1.4399626,0.96835923,216.42188
mol82,O=C1Cc2c1cc(C)c(OC)c2C,51,7,0.42857143,0.75,4,2.4301844,7.1164784,226,20,6,25,33.023106,1.3209243,12,4,0.15384616,6,26,1,4,0.15384616,19,0,8.1009541,7.2844572,4.3509536,3.534457,0,176.215,13,0,0,11,0,0,0,0,2,0,0,14,9.5854216,7.878315,6.1470656,4.4543605,0,0.64772749,4.8073549,70,2.0877032,0.81851816,-0.81851816,0.20494325,0.42440054,70.030602,25.520063,0,8.458519,0,0,0,56.375877,0,0,0,0,13.566921,2.503756,0.90892518,0.41056502,0.091074832,0.091074832,0.58943498,0,160.38506,72.446556,16.070677,16.070677,104.00918,0,0.81999999,-0.81900001,0.81999999,-0.81900001,0.20487805,0.42368743,0.90892518,0.41056502,0.091074832,0.091074832,0.58943498,0,160.38506,72.446556,16.070677,16.070677,104.00918,0,0.20487805,0.42368743,9.5510206,3.2925169,1.3333334,7.2521281,2.4367299,0.96540564,1.3593444,28.965515,15.992484,5.0967531,1,0,0,0,9,13.566921,0,0,0,134.92648,19.420795,0,2.0508101,10.999887,5.6876111,0,0,36.604515,54.252274,0,17.643185,0,71.895454,5.0502501,23.862217,10.999887,0,17.985727,0,36.511589,5.6876111,102.0359,26.299999,0.7078045,176.45573,248.95998,2.122,3.1736233,-95.937004,-517.09509,-14.8525,-9.4172401,9.4172401,-0.46893999,51.771973,20.443365,-0.41038987,21.664005,0.045411728,-2.9547579,-2.4539354,3.7646611,0.040008061,8.3084669,22.074394,2.6620064,-96.247169,-514.41547,-37.07394,-9.46558,9.46558,-0.63981003,0.51106322,1155.0121,2.5601878,2.8135989,-89.947189,-507.27689,-31.17771,-9.4969101,9.4969101,-0.50199997,375.96222,259.68411,116.27808,329.3204,46.641811,212.94098,95.23175,143.40604,117.70923,0.69071871,0.30928132,0.87594014,0.12405984,0.56638932,0.25330138,209.26617,0.97138327,0.091312818,2.2055056,1.8183273,0.66645992,181.40625
mol87,O=C(O)CC=C1C(O)C2(C)CCC1C2(C)C,51.5,7,0.42857143,0.75,4,2.6790473,7.7067614,405,28,0,36,46.818134,1.3005037,20,7,0.1891892,0,37,2,8,0.21621622,35,0,10.156047,8.8533716,5.9029088,5.216979,0,224.29999,16,0,0,13,0,0,0,0,3,0,0,17,12.137828,9.1378279,7.3043661,5.5723152,0,0.56510133,5.0874629,90,2.1384618,1.3911279,-1.3911279,0.18931945,0.27814242,68.246178,22.137014,0,0,20.648346,14.708499,0,19.611166,68.49794,0,0,0,13.566921,15.535081,0.73468393,0.48244724,0.11978541,0.2653161,0.51755279,0.14553069,178.49229,117.21111,29.102001,64.458847,125.74004,35.356846,1.3940001,-1.392,1.3940001,-1.392,0.1886657,0.27801725,0.73468393,0.48244724,0.11978541,0.2653161,0.51755279,0.14553069,178.49229,117.21111,29.102001,64.458847,125.74004,35.356846,0.1886657,0.27801725,12.456747,3.75,1.5925,11.139965,3.3269761,1.4044262,2.3163998,38.621861,22.82214,6.1020794,3,0,0,3,12,0,0,0,0,164.33493,14.708499,40.700764,2.2045,25.385227,7.7454643,30.330866,25.385227,4.4107962,3.185575,0,17.643185,56.605217,99.978043,6.0954599,23.862217,25.385227,29.796022,9.6542244,0,74.248398,7.7454643,99.978043,57.529999,0.70979941,242.95114,316.00476,1.882,5.5231304,-125.83381,-823.25433,-131.49072,-9.8308697,9.8308697,0.75739002,53.288017,24.937428,-0.39010239,24.713623,0.034340341,-6.9469099,-0.41966388,5.1873965,0.35773021,-1.165107,25.103725,5.11619,-126.29118,-814.29486,-111.6777,-10.01193,10.01193,0.48668,1.0093708,1854.4005,2.8753264,5.1633863,-118.41766,-810.85754,-139.09111,-9.9976997,9.9976997,0.62165999,427.29941,301.65308,125.64634,299.07675,128.22266,420.50436,174.8997,176.00673,245.60466,0.70595247,0.29404753,0.69992316,0.30007687,0.98409772,0.40931419,260.27026,0.97914189,0.30860406,2.3952835,1.4040929,1.3306313,229.07812
mol88,O=C(OC)[nH0]1[nH0]c(C)cc1C,51.5,6,0.5,1,3,2.3342371,6.6134276,151,13,5,21,35.367901,1.6841857,10,5,0.23809524,5,21,1,5,0.23809524,15,0,6.7882738,5.0773501,3.2646673,1.5773503,0,154.16899,11,0,0,7,0,0,0,2,2,0,0,11,8.4307213,5.4391575,5.1470656,1.9711971,0,0.68403846,4.4594316,52,2.4883201,0.94350004,-0.94350004,0.41085255,0.31768078,57.289524,23.761095,0,0,0,0,19.199511,49.750259,0,0,9.4210396,13.566921,2.503756,0,0.79902124,0.42874849,0.09157493,0.20097877,0.57125151,0.10940384,140.22192,75.241974,16.070677,35.270187,100.25013,19.199511,0.94199997,-0.94400001,0.94199997,-0.94400001,0.41188958,0.31779662,0.79902124,0.42874849,0.09157493,0.20097877,0.57125151,0.10940384,140.22192,75.241974,16.070677,35.270187,100.25013,19.199511,0.41188958,0.31779662,9.090909,3.5999999,1.9753087,6.6297121,2.5323665,1.3449712,1.5262601,22.791929,15.78607,4.138351,2,0,0,0,4,22.987961,0,0,0,110.28382,35.102367,0,1.11444,0,25.756214,10.999887,0,5.513495,35.383869,0,17.643185,0,90.514244,3.9504001,34.862103,18.439579,0,5.513495,0,17.643185,7.3166366,102.0359,44.119999,0.7576412,175.49211,203.4855,1.006,3.5682609,-90.488564,-434.85495,-13.84273,-9.73071,9.73071,-0.01447,17.620972,5.7529082,-0.62068039,9.9339294,0.0025407407,-2.3124654,0.77166122,1.4384621,0.99826258,-0.27853024,10.55461,3.5588007,-90.848625,-434.31586,-49.730068,-9.8567696,9.8567696,-0.091499999,0.50963771,881.45233,2.3911173,3.6962008,-82.156792,-421.86438,-43.80109,-9.77528,9.77528,-0.27849999,353.50027,251.04521,102.45506,307.44464,46.055637,236.48459,96.717583,148.59015,139.767,0.71016979,0.28983024,0.86971539,0.13028459,0.66897994,0.27359974,185.68967,1.0236348,0.032858964,2.6294217,1.4451548,0.47663638,150.60938
mol90,c1ccc(cc1)CC(c1ccccc1)c1ccccc1,52,9,0.44444445,0.80000001,5,2.9927657,8.3763571,802,27,18,38,37.924034,0.99800086,18,4,0.1,18,40,0,4,0.1,22,0,11.444711,11.444711,7.0712028,7.0712028,0,258.36398,20,0,0,20,0,0,0,0,0,0,0,22,13.62311,13.62311,9.9326534,9.9326534,0,0.49991596,5.4594316,100,1.6173334,1.0457908,-1.0457908,0.059330724,0.059038293,12.796158,63.980789,0,0,0,0,0,15.326932,183.82356,0,0,0,0,0,1,0.72174948,0,0,0.27825052,0,275.92743,199.1505,0,0,76.776947,0,1.0470001,-1.0470001,1.0470001,-1.0470001,0.059216809,0.059216809,1,0.72174948,0,0,0.27825052,0,275.92743,199.1505,0,0,76.776947,0,0.059216809,0.059216809,14.917356,7.8520408,4.25,10.127338,5.2112565,2.7740386,2.638808,47.202274,19.677727,8.6019306,0,0,0,0,20,0,0,0,0,261.77008,0,0,5.0611701,0,0,0,0,9.5567245,18.868406,4.4107962,264.64777,0,0,8.4872999,0,0,0,13.967521,0,283.51617,0,0,0,0.63374829,275.92743,407.67606,6.0288,0.051195703,-121.73991,-875.22223,67.58696,-9.2786999,9.2786999,0.36293,59.044018,2.6301808,0.5781517,47.858643,0.0050155679,0.099098884,0.057980075,6.1944122,0.30080003,2.297785,47.280491,0.10026465,-121.84959,-867.1864,75.526711,-9.1774597,9.1774597,0.15944999,0.015673742,2962.2515,3.3860624,0.058266629,-114.7324,-860.78687,69.061287,-9.42803,9.42803,0.20473,522.63171,297.43399,225.19774,522.63171,0,311.41339,235.78204,72.236259,75.631363,0.56910819,0.43089181,1,0,0.59585625,0.45114374,317.95813,0.89404142,0.1865263,2.8671,2.01056,1.2382629,288.98438
mol92,OC(c1ccccc1)c1cccc(C)c1,52.5,8,0.5,1,4,2.8027289,7.5080318,370,20,12,29,34.275513,1.1819142,14,4,0.13333334,12,30,0,4,0.13333334,18,0,8.7207165,8.2735023,5.0675998,4.809401,0,198.265,15,0,0,14,0,0,0,0,1,0,0,16,10.673362,9.6733618,7.2708569,6.6935067,0,0.59002918,5,74,1.8632858,1.0264105,-1.0264105,0.20526873,0.37268576,12.796158,42.653858,4.9049287,0,10.324173,0,0,23.164757,112.50268,0,0,0,0,7.7675405,0.91550434,0.6698997,0.036277577,0.084495664,0.33010027,0.04821809,196.02238,143.43497,7.7675405,18.091713,70.679123,10.324173,1.027,-1.028,1.027,-1.028,0.20545277,0.3725681,0.91550434,0.6698997,0.036277577,0.084495664,0.33010027,0.04821809,196.02238,143.43497,7.7675405,18.091713,70.679123,10.324173,0.20545277,0.3725681,11.484375,5.3650794,2.9822485,8.1245642,3.6917632,2.0057402,1.9995978,34.777103,15.304898,6.2920823,1,0,0,1,14,0,0,0,0,186.76904,0,13.566921,3.17222,25.385227,0,0,0,9.5567245,0,0,158.78867,6.4686494,33.326015,6.1793799,0,25.385227,0,16.025373,0,158.78867,0,33.326015,20.23,0.65819699,214.11409,301.2244,3.628,1.5313631,-99.965126,-594.90863,-5.2429099,-9.2117901,9.2117901,0.20914,41.265762,1.0940003,0.63276303,34.350082,0.0038203287,-0.94986248,0.084332772,3.7456961,0.37443534,1.987832,33.717319,1.7229477,-100.15445,-590.67828,-2.2821901,-9.1992998,9.1992998,0.0040699998,0.31266236,1727.4772,2.9517741,1.5208334,-93.999092,-584.11523,-2.9976399,-9.3188601,9.3188601,0.063210003,427.65546,251.81322,175.84224,388.69846,38.957012,258.61218,180.76582,75.970985,77.846359,0.58882266,0.41117734,0.90890563,0.09109439,0.60472089,0.4226903,241.45949,0.93617821,0.15471385,2.8599057,1.4559293,1.1249062,211.78125
mol93,O=C(OC1CC(C)CCC1C(C)C)C(c1ccccc1)c1ccccc1,52.5,10,0.5,1,5,3.2346129,9.1483192,1613,40,12,56,65.966057,1.1779653,30,9,0.15517241,12,58,1,9,0.15517241,45,0,16.09807,15.281574,9.8630533,9.2191029,1,350.50198,26,0,0,24,0,0,0,0,2,0,0,28,18.518297,16.81119,12.558551,11.164703,0,0.41210872,5.8073549,132,1.695825,1.6374452,-1.6374452,0.16751316,0.18985653,81.042336,51.824173,0,0,0,14.708499,0,21.819706,187.49338,0,0,0,13.566921,2.503756,0.91747296,0.60431284,0.043089688,0.082527019,0.39568719,0.039437331,342.1796,225.38377,16.070677,30.779177,147.57501,14.708499,1.636,-1.637,1.636,-1.637,0.16748166,0.18998167,0.91747296,0.60431284,0.043089688,0.082527019,0.39568719,0.039437331,342.1796,225.38377,16.070677,30.779177,147.57501,14.708499,0.16748166,0.18998167,20.727041,9.9722996,5.5177011,16.487238,7.855094,4.3158669,4.9811082,63.84779,35.670212,10.802534,1,0,0,0,23,13.566921,0,0,0,315.44553,17.212255,0,5.8225002,0,7.7454643,41.330753,0,19.603539,0,4.4107962,176.43184,56.605217,99.978043,10.595,34.862103,0,13.232388,17.250595,0,233.03706,7.7454643,99.978043,26.299999,0.65521973,372.95877,534.93811,7.0749998,1.5041057,-178.99153,-1526.5568,-73.524239,-9.47507,9.47507,0.19158,70.870811,7.1428514,0.38611653,53.261665,0.014772932,1.1095945,0.5587371,7.6234231,1.5535636,2.2693582,52.875549,1.4608662,-179.41518,-1504.2668,-38.943779,-9.3577805,9.3577805,0.01088,0.21383572,5270.1675,3.8776352,1.5107759,-168.85547,-1504.8474,-62.570782,-9.6074696,9.6074696,0.063960001,649.34033,429.71921,219.62112,635.61505,13.72525,703.02063,359.51978,210.09807,343.50082,0.66177809,0.33822191,0.97886276,0.021137221,1.0826689,0.55366927,421.46487,0.91399288,0.17923367,3.2940214,2.4122491,1.3945568,383.48438
mol94,[nH0]1(C)c2ccccc2c2CCCCc12,52.5,6,0.33333334,0.5,4,2.3885098,7.3449554,262,23,9,29,34.172375,1.1783577,15,1,0.032258064,10,31,0,1,0.032258064,21,0,8.585042,8.1378279,5.428884,4.5344572,0,185.26999,14,0,0,13,0,0,0,1,0,0,0,16,9.5436058,8.9662552,6.8770099,5.6329932,0,0.64206427,5,78,1.8438885,0.70972568,-0.70972568,0.089931913,0.48831922,85.765579,17.061544,0,0,0,0,0,49.268696,36.764713,0,0,0,0,0,1,0.45553938,0,0,0.54446059,0,188.86053,86.033409,0,0,102.82712,0,0.71100003,-0.70999998,0.71100003,-0.70999998,0.090014063,0.4887324,1,0.45553938,0,0,0.54446059,0,188.86053,86.033409,0,0,102.82712,0,0.090014063,0.4887324,9.2421875,3.5387523,1.3702422,6.9447751,2.5947828,0.9859792,1.287156,33.981895,18.378105,5.886899,0,0,0,0,11,0,0,0,0,164.7845,13.399102,0,3.41624,0,1.8990928,0,0,5.9423227,37.736813,0,75.289841,37.736813,32.897186,5.9842,0,1.8990928,0,5.9423227,4.7171016,146.04636,0,32.897186,4.9299998,0.65216804,188.86053,284.08322,3.674,2.2787588,-90.084351,-560.62616,38.847729,-8.0086899,8.0086899,0.34347999,23.779228,3.9537077,0.1250343,23.417913,0.010422351,-0.11362992,-0.47519407,2.8893571,0.016628698,-6.0169792,23.292879,1.9077647,-90.274269,-557.63879,23.375469,-8.2212896,8.2212896,0.10511,0.037992239,1277.6582,2.626061,2.2817321,-83.858597,-548.80908,22.99531,-8.0341101,8.0341101,0.21662,398.80524,300.09875,98.706512,398.80524,0,213.37021,70.081619,201.39223,143.28857,0.75249445,0.24750555,1,0,0.53502357,0.17572893,224.52354,0.89078808,0.05000427,2.5098588,1.8179768,0.56124544,207.98438
mol95,O=C(C)C=C(C)c1ccc(OC)cc1,52.799999,9,0.44444445,0.80000001,5,2.9172971,7.2776785,332,17,6,28,36.283421,1.2958364,14,6,0.21428572,6,28,2,7,0.25,20,0,8.703248,7.8867512,4.4652143,3.6487174,0,190.24199,14,0,0,12,0,0,0,0,2,0,0,14,10.552042,8.8449354,6.630229,4.9375238,0,0.59167278,4.8073549,64,2.2867725,0.92589396,-0.92589396,0.1655768,0.37575787,50.589973,42.581608,0,8.458519,0,0,0,78.677147,24.509808,0,0,0,13.566921,2.503756,0.92724502,0.53990155,0.072754957,0.072754957,0.46009845,0,204.81705,119.25763,16.070677,16.070677,101.6301,0,0.92500001,-0.926,0.92500001,-0.926,0.16540541,0.37580994,0.92724502,0.53990155,0.072754957,0.072754957,0.46009845,0,204.81705,119.25763,16.070677,16.070677,101.6301,0,0.16540541,0.37580994,12.071428,5.7777777,3.96,8.7816219,4.0894785,2.7442997,2.5651612,32.059101,18.178898,5.7409253,1,0,0,0,10,13.566921,0,0,0,177.93488,19.420795,0,2.6875,10.999887,5.6876111,23.862217,0,3.185575,35.383869,0,91.401497,0,71.895454,5.7326002,23.862217,10.999887,0,8.4290028,3.185575,88.215919,5.6876111,102.0359,26.299999,0.67609501,220.88773,281.38351,2.4030001,3.658407,-102.73688,-557.83887,-44.175949,-8.9896603,8.9896603,-0.20040999,45.970901,9.014925,-1.4052292,27.078302,0.030290021,-2.7013407,0.61828303,2.3274069,0.061833829,6.9016967,28.48353,3.5238657,-103.03999,-553.22119,-46.395142,-8.92344,8.92344,-0.05486,0.73568249,2045.725,3.2792192,3.4473772,-96.453636,-547.54932,-48.17358,-9.1195898,9.1195898,-0.27057001,431.78641,283.32193,148.46448,396.30557,35.480824,262.07278,137.4781,134.85744,124.59467,0.6561622,0.3438378,0.91782784,0.08217217,0.60695004,0.3183938,236.85651,0.92786831,0.051387202,3.2564876,1.4960643,0.73820484,205.03125
mol97,O=Cc1ccc(OC)c(C)c1C,53,7,0.42857143,0.75,4,2.4276154,6.8735018,190,18,6,24,31.800268,1.3250113,12,5,0.20833333,6,24,1,5,0.20833333,17,0,7.5485473,6.7320509,3.7974334,2.9493587,1,164.20399,12,0,0,10,0,0,0,0,2,0,0,12,9.1378279,7.4307213,5.7019072,3.8794453,0,0.65002245,4.5849624,56,2.5627458,0.85049099,-0.85049099,0.17690985,0.40875405,52.798512,29.78545,4.2653861,18.504883,0,0,0,66.422241,0,0,0,0,13.566921,2.503756,0.91444814,0.43914917,0.08555188,0.08555188,0.56085086,0,171.77647,82.49292,16.070677,16.070677,105.35423,0,0.85100001,-0.852,0.85100001,-0.852,0.17626321,0.40845069,0.91444814,0.43914917,0.08555188,0.08555188,0.56085086,0,171.77647,82.49292,16.070677,16.070677,105.35423,0,0.17626321,0.40845069,10.083333,4.296875,2.0408163,7.4624853,3.0831981,1.4289476,1.9173599,27.205517,15.992484,4.8684382,1,0,0,0,9,13.566921,0,0,0,154.77641,10.962276,0,2.1245401,10.999887,0,20.14522,0,33.418941,35.383869,0,35.286369,0,71.895454,4.7855501,23.862217,10.999887,0,14.800153,0,35.286369,0,122.18112,26.299999,0.68869752,187.84715,238.42688,2.3789999,2.7929678,-90.458954,-466.47598,-58.64679,-9.1622,9.1622,-0.31580999,42.381886,8.1052113,-0.0023636117,30.134071,0.00010718677,-2.8128216,1.0020374,3.3300328,0.037086096,-0.18957588,30.136435,2.5776289,-90.729599,-463.39536,-52.580502,-9.1418505,9.1418505,-0.48817,0.19650607,1092.074,2.578898,2.6258953,-84.858757,-457.59378,-61.109928,-9.2249498,9.2249498,-0.35324001,366.68701,254.39297,112.29405,331.70825,34.978771,216.48842,95.67453,142.09892,120.81389,0.69376051,0.30623949,0.90460867,0.095391348,0.59039021,0.26091605,199.31833,0.92672449,0.035864517,2.3707831,1.7447747,0.4489772,177.1875
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mol120,O=C(O)CCC(C)Cc1ccccc1,55.5,9,0.44444445,0.80000001,5,2.9979811,7.2692428,353,14,6,30,38.187168,1.2729056,16,7,0.23333333,6,30,1,7,0.23333333,23,0,8.4408836,7.585422,4.9393682,4.5116372,0,192.258,14,0,0,12,0,0,0,0,2,0,0,14,10.388906,8.3889055,6.6815405,5.5268402,0,0.59167278,4.8073549,62,2.0975263,1.1132112,-1.1132112,0.23319617,0.29757819,51.355175,21.326929,0,0,10.324173,14.708499,0,19.611166,80.022194,0,0,0,13.566921,7.7675405,0.78797066,0.55316621,0.097559027,0.21202937,0.44683379,0.11447034,172.31546,120.96783,21.334461,46.367134,97.714775,25.032671,1.114,-1.114,1.114,-1.114,0.23339318,0.29712746,0.78797066,0.55316621,0.097559027,0.21202937,0.44683379,0.11447034,172.31546,120.96783,21.334461,46.367134,97.714775,25.032671,0.23339318,0.29712746,12.071428,6.4775085,5.480969,9.3661032,4.9183984,4.0931635,3.2904449,33.392689,18.449312,5.7680144,2,0,0,2,11,0,0,0,0,160.29349,14.708499,27.133842,2.72997,0,7.7454643,23.862217,25.385227,7.5963712,18.868406,0,88.215919,37.736813,33.326015,5.61798,23.862217,0,29.796022,3.185575,0,144.82114,7.7454643,33.326015,37.299999,0.67424393,218.6826,285.14606,3.0009999,4.4819722,-104.01414,-579.47345,-93.597343,-9.5973997,9.5973997,0.28036001,22.43574,2.6482899,-1.2327551,21.484856,0.0025547938,-3.119807,0.10941079,2.8718269,0.049228556,-4.6811991,22.717611,4.4688497,-104.33086,-575.69122,-79.535812,-9.4997501,9.4997501,0.024979999,0.64396054,2247.7634,3.4192677,4.2969537,-97.864273,-570.14746,-91.179642,-9.7151499,9.7151499,0.13773,422.58093,258.10162,164.47931,322.59857,99.982353,287.52521,183.22995,93.622322,104.29527,0.6107744,0.38922557,0.76340073,0.2365993,0.6804027,0.4335973,242.80902,0.92065185,0.11161686,2.9213908,1.2694869,0.97601068,208.82812
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mol134,s1cc([nH0]c1C)C(=O)OCC,56.5,7,0.42857143,0.75,4,2.5412788,6.5809832,163,11,5,20,36.257751,1.8128877,9,5,0.25,5,20,1,5,0.25,14,0,7.272912,4.7844572,4.2093983,1.7457819,0,171.22,11,0,0,7,0,0,0,1,2,0,1,11,8.2675848,5.1462646,5.236382,2.0260386,0,0.68403846,4.4594316,50,2.2785947,0.98920202,-0.98920202,0.31470379,0.3139773,25.592316,27.747452,6.6995511,19.760618,0,0,14.708499,46.170967,14.230966,0,0,0,19.249496,2.503756,0.79360914,0.46503738,0.12313374,0.20639083,0.53496265,0.083257094,140.20187,82.15519,21.753254,36.461754,94.508438,14.708499,0.98799998,-0.991,0.98799998,-0.991,0.31477731,0.31382442,0.79360914,0.46503738,0.12313374,0.20639083,0.53496265,0.083257094,140.20187,82.15519,21.753254,36.461754,94.508438,14.708499,0.31477731,0.31382442,9.090909,4.1326532,2.5,7.8076897,3.4900007,2.0796483,2.4771674,23.925137,16.312862,4.5852861,2,0,0,0,5,19.249496,0,0,0,118.42055,32.587418,0,1.62822,0,24.530994,10.999887,20.926258,27.548538,0,0,15.81601,0,97.929718,4.2807498,34.862103,16.78553,0,3.6863215,0,15.81601,28.671722,97.929718,39.189999,0.82010734,176.66362,208.77754,1.094,2.6495926,-89.421158,-417.65912,-53.899632,-9.8062801,9.8062801,-0.70547998,10.474545,3.7370961,2.4227428,8.7719917,0.0012669248,-1.6520964,-0.13067999,0.91079658,0.14687206,-2.8159261,6.3492489,1.8999511,-91.18956,-418.3266,-63.618622,-10.13708,10.13708,-0.93742001,0.37046951,1210.6196,2.6590507,1.7805036,-82.540962,-405.30386,-52.393799,-10.08247,10.08247,-1.0217299,370.97546,253.92255,117.05291,319.59009,51.385368,250.87547,115.99944,136.86963,134.87604,0.68447262,0.31552738,0.86148578,0.13851421,0.67625898,0.31268764,191.65511,1.0880826,0.058169089,2.8909838,1.2980988,0.69725525,157.35938
mol136,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N(C)C1CCCCC1,57,14,0.5,1,7,3.5287848,9.9974375,3324,82,0,49,88.330948,1.8026724,14,11,0.22448979,0,49,1,11,0.22448979,48,0,16.893742,9.6128845,9.1623383,4.8164964,0,559.26001,35,0,0,16,0,17,0,1,1,0,0,35,28.267584,9.6902342,15.176538,4.8551717,0,0.31599712,6.129283,194,3.5367315,3.9911404,-3.9911404,0.11533962,0.084493354,81.834671,4.2653861,0,0,0,12.949531,24.677876,17.402626,26.103939,0,202.44681,0,13.566921,0,0.86641973,0.67716062,0.035399869,0.13358024,0.32283935,0.098180369,332.05344,259.52029,13.566921,51.194328,123.72746,37.627407,3.993,-3.9909999,3.993,-3.9909999,0.1152016,0.084439993,0.86641973,0.67716062,0.035399869,0.13358024,0.32283935,0.098180369,332.05344,259.52029,13.566921,51.194328,123.72746,37.627407,0.1152016,0.084439993,33.028572,9.6321545,4.8188233,29.416386,8.5483618,4.2656641,7.1846256,48.8661,38.693897,7.9571857,1,0,0,0,32,13.566921,0,0,0,346.76617,12.949531,0,6.7869,0,28.911123,27.844185,0,0,32.897186,0,0,94.342026,254.32193,8.0326996,23.862217,257.44623,20.528027,3.9819686,0,94.342026,5.2587838,32.897186,20.309999,1.206949,383.24774,463.36673,9.4812002,4.6541824,-477.76996,-3549.2195,-830.38416,-10.2287,10.2287,-1.08813,53.073193,13.027641,9.4832335,32.426224,0.046976149,4.3286576,0.80579168,4.4006944,0.65363419,2.365865,22.942989,4.8239827,-473.6969,-3456.9617,-769.64075,-10.85204,10.85204,-1.75736,0.57667702,8062.1548,3.7968085,4.3884106,-436.12772,-3405.9749,-883.45764,-10.16973,10.16973,-1.5761,582.38861,211.82114,370.5675,561.53326,20.855364,845.80176,1478.9349,158.74637,633.13312,0.36371097,0.63628906,0.96418995,0.035810046,1.4522979,2.5394297,391.12308,1.634591,0.12336139,3.5986784,1.7241119,1.2639581,342.14062
mol139,O=C(OCC)C(Cc1ccccc1)(Cc1ccccc1)C(=O)C,57.5,10,0.5,1,5,3.0589368,8.8034506,1128,35,12,45,57.832443,1.2851654,22,10,0.2173913,12,46,2,10,0.2173913,32,0,13.619568,12.394823,7.8437352,6.9426875,1,310.39301,23,0,0,20,0,0,0,0,3,0,0,24,16.708897,14.001789,11.081352,9.018404,0,0.43892586,5.5849624,112,2.1419845,1.6282136,-1.6282136,0.16965376,0.19329154,42.653858,66.135925,8.458519,0,0,14.708499,0,59.31506,122.54904,0,0,0,27.133842,2.503756,0.8708837,0.61579984,0.086291641,0.12911631,0.38420013,0.042824678,299.1124,211.50169,29.637598,44.346096,131.9568,14.708499,1.63,-1.6339999,1.63,-1.6339999,0.16932516,0.19277845,0.8708837,0.61579984,0.086291641,0.12911631,0.38420013,0.042824678,299.1124,211.50169,29.637598,44.346096,131.9568,14.708499,0.16932516,0.19277845,19.326389,9.4746094,5.2349792,14.241593,6.8770709,3.7563293,4.2582803,52.275448,27.882553,9.3043928,2,0,0,0,18,27.133842,0,0,0,274.99438,25.670774,0,3.61024,0,13.433075,58.724319,20.926258,6.37115,37.736813,0,176.43184,0,66.652031,9.0038996,58.724319,0,0,6.37115,0,214.16866,34.359333,66.652031,43.369999,0.68626034,343.4585,452.29626,4.2709999,2.6662073,-165.8463,-1271.0664,-81.166962,-9.3660498,9.3660498,0.24484999,60.144238,6.4592962,-2.1937225,43.476444,0.056250188,-1.0175387,0.31375387,6.6225305,0.5600881,3.2159598,45.670166,2.3877423,-166.23891,-1249.7466,-54.268131,-9.3355799,9.3355799,0.015690001,0.56073022,3649.2087,3.4288099,2.6416376,-155.64522,-1247.78,-77.816811,-9.5305004,9.5305004,0.10779,547.42291,333.49722,213.92569,518.02179,29.401129,543.60046,349.55457,119.57155,194.04591,0.60921311,0.39078686,0.94629174,0.053708255,0.99301744,0.63854575,360.19006,0.93965054,0.2611399,3.0138924,1.8035648,1.5401547,330.32812
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mol143,OC1Cc2ccccc21,58,5,0.40000001,0.66666669,3,2.0374763,6.0111661,82,9,6,17,21.486868,1.2639334,8,1,0.055555556,6,18,0,1,0.055555556,12,0,5.0410719,4.5938582,3.1360259,2.8778272,0,120.15099,9,0,0,8,0,0,0,0,1,0,0,10,6.2675848,5.2675848,4.3770099,3.7996597,0,0.80634952,4.321928,48,1.9813217,0.6782769,-0.6782769,0.30996799,0.57033926,17.232086,26.231859,0,0,10.324173,0,0,4.4170794,49.019615,0,0,0,0,7.7675405,0.84267032,0.53224611,0.06754832,0.15732971,0.46775386,0.089781389,96.900642,61.204235,7.7675405,18.091713,53.788116,10.324173,0.67799997,-0.67799997,0.67799997,-0.67799997,0.30973452,0.57079649,0.84267032,0.53224611,0.06754832,0.15732971,0.46775386,0.089781389,96.900642,61.204235,7.7675405,18.091713,53.788116,10.324173,0.30973452,0.57079649,5.7600002,2,0.79778391,4.2849545,1.4251543,0.54496801,0.67852461,20.216345,8.745656,3.6075165,1,0,0,1,8,0,0,0,0,91.918068,0,13.566921,1.37157,25.385227,0,0,0,6.37115,18.868406,0,70.572739,6.4686494,0,3.5216801,0,25.385227,0,12.839799,0,89.441139,0,0,20.23,0.69711578,114.99236,172.35445,1.411,1.3352944,-63.016068,-281.89969,12.65896,-9.4094801,9.4094801,0.35554999,24.236429,6.6597958,0.53076625,14.98621,0.00065242144,-1.7755554,-0.60358834,1.645607,0.039093513,1.5477518,14.455443,1.3922654,-63.194782,-281.50443,-5.6753898,-9.3361397,9.3361397,0.14334001,0.32439944,489.29233,2.017997,1.248765,-59.121979,-275.55753,7.3747702,-9.50455,9.50455,0.22634999,299.89117,194.00601,105.88517,251.83351,48.057674,131.53607,71.790146,88.120842,59.74593,0.64692134,0.35307863,0.83974963,0.16025038,0.43861267,0.23938732,148.10522,0.93994182,0.07140132,1.9167817,1.4056062,0.51218373,127.82812
mol144,CC1c2ccccc2C=C1c1ccccc1,58,8,0.5,1,4,2.7729602,7.7047305,415,24,12,30,29.903749,0.99679166,14,2,0.0625,12,32,1,2,0.0625,19,0,9.350853,9.350853,5.7200847,5.7200847,0,206.28799,16,0,0,16,0,0,0,0,0,0,0,18,10.957819,10.957819,7.8601732,7.8601732,0,0.58587331,5.1699252,86,1.6823493,0.7392627,-0.7392627,0.084760033,0.083492413,17.061544,42.653858,0,0,0,0,0,21.089062,129.04181,0,0,0,0,0,1,0.71543264,0,0,0.28456739,0,209.84628,150.13087,0,0,59.715405,0,0.74000001,-0.73699999,0.74000001,-0.73699999,0.085135132,0.084124833,1,0.71543264,0,0,0.28456739,0,209.84628,150.13087,0,0,59.715405,0,0.085135132,0.084124833,11.111111,4.704,2.0799999,7.6025982,3.1284554,1.3539428,1.4865243,37.495102,15.304898,6.7666011,0,0,0,0,16,0,0,0,0,198.53609,0,0,4.3442998,0,0,0,0,9.5567245,0,4.4107962,161.97423,17.643185,33.326015,6.9169998,0,0,0,13.967521,3.185575,158.78867,17.643185,33.326015,0,0.64111835,209.84628,321.76276,5.3875999,0.45617759,-97.131592,-611.36102,66.721138,-8.4546099,8.4546099,-0.37402999,50.767075,15.500091,0.14308769,32.368355,0.022622401,0.55367941,-0.51383209,3.6380537,0.039555151,-0.2482166,32.225269,0.11643453,-97.234215,-607.09009,60.285488,-8.4645796,8.4645796,-0.43481001,0.038998473,2032.8818,3.1392007,0.4030062,-91.51104,-600.14032,59.994461,-8.61936,8.61936,-0.49247,443.03003,245.0941,197.93593,443.03003,0,181.36963,145.87878,47.158161,35.490849,0.5532223,0.4467777,1,0,0.40938452,0.32927516,246.89383,0.89067203,0.059080407,3.0796747,1.530005,0.74855989,231.60938
mol150,O=C(C)C(C(=O)C)C(c1oc(C)cc1)c1oc(C)cc1,59.5,8,0.5,1,4,2.7763407,8.4048882,741,28,10,38,52.362595,1.3779631,18,9,0.23076923,10,39,2,9,0.23076923,27,0,12.097095,10.464102,6.5341458,5.309401,1,274.31598,20,0,0,16,0,0,0,0,4,0,0,21,14.861443,11.447229,9.3967543,6.6090608,0,0.48464775,5.3923173,102,2.1910303,1.6262298,-1.6262298,0.087039538,0.28538269,59.715405,17.061544,50.751118,0,0,0,0,124.01032,0,0,0,0,27.133842,5.0075121,0.88669842,0.55045056,0.11330155,0.11330155,0.44954941,0,251.53839,156.15167,32.141354,32.141354,127.52807,0,1.631,-1.626,1.631,-1.626,0.087063149,0.28536284,0.88669842,0.55045056,0.11330155,0.11330155,0.44954941,0,251.53839,156.15167,32.141354,32.141354,127.52807,0,0.087063149,0.28536284,16.371881,6.8400002,3.8144045,11.836827,4.8533549,2.6694868,2.8724163,43.370274,25.425726,7.6873465,2,0,0,0,10,27.133842,0,0,0,185.28485,55.758629,0,3.41554,0,11.375222,47.724434,0,26.206079,19.014692,4.4107962,70.572739,0,133.30406,7.3585,66.739128,0,4.4107962,26.206079,0,70.572739,11.375222,133.30406,60.419998,0.727543,283.67975,377.04437,0.90200001,3.429589,-155.04352,-1051.2277,-74.862907,-8.85748,8.85748,0.38317001,12.468346,6.119916,-9.6626949,2.6030445,0.018431835,-3.0738487,0.28174666,1.8717581,0.55645299,1.5734488,12.265739,2.9636185,-155.57825,-1040.9261,-100.71358,-9.0021896,9.0021896,0.17938,0.47382241,2713.4009,3.1450779,3.598963,-145.10748,-1033.3724,-99.958023,-8.9906502,8.9906502,0.27482,523.62421,318.52078,205.10339,475.85828,47.7659,519.50739,333.49811,113.4174,186.00929,0.60830039,0.39169961,0.90877825,0.09122172,0.99213791,0.63690358,314.75305,0.99575883,0.30228999,2.7301743,2.0129521,1.5010746,275.48438
mol152,O=[N+]([O-])c1ccccc1C(C#N)C(=O)OCC,59.5,8,0.5,1,4,2.8015974,7.9101877,506,25,6,27,47.108932,1.7447753,10,7,0.25925925,6,27,2,7,0.25925925,18,1,9.1212788,6.5938582,4.9097676,3.4004824,1,234.211,17,0,0,11,0,0,0,2,4,0,0,17,12.836499,7.5520415,8.1125908,4.4318519,0,0.52255934,5.0874629,78,2.7125556,1.4971769,-1.4971769,0.18963653,0.20989324,25.051062,71.345078,0,0,0,21.408051,0,18.747677,36.764713,0,17.742489,0,47.497971,2.503756,0.70376861,0.51130921,0.20742372,0.29623139,0.48869079,0.08880768,169.65102,123.25661,50.001724,71.409775,117.80418,21.408051,1.4960001,-1.495,1.4960001,-1.495,0.18983957,0.21003345,0.70376861,0.51130921,0.20742372,0.29623139,0.48869079,0.08880768,169.65102,123.25661,50.001724,71.409775,117.80418,21.408051,0.18983957,0.21003345,15.058824,7.4380164,4,10.38765,4.999382,2.6331391,3.0548139,31.43593,15.72207,6.0355597,2,0,0,0,10,31.30941,0,0,0,143.44553,57.842854,0,1.765084,0,14.83108,34.862103,119.52237,3.185575,0,4.4107962,70.572739,0,36.082764,5.8083401,41.94772,31.059357,50.935009,24.198118,2.7567475,70.572739,28.671722,33.326015,95.910004,0.8139137,241.06079,287.759,1.554,8.017539,-140.38411,-807.19141,-21.96549,-10.67337,10.67337,-1.1744699,36.222523,7.1191549,-4.7418303,23.015982,0.16820437,-5.6950774,1.2021666,3.2573409,1.7698479,1.4596746,27.757812,8.0332499,-140.74678,-797.88983,-6.72438,-10.54681,10.54681,-1.2681299,1.6365809,1829.7041,2.795032,8.3757458,-128.02013,-786.48975,-25.935221,-10.79296,10.79296,-1.32122,433.18219,235.59592,197.58626,346.5033,86.678886,352.45151,295.39145,38.009663,57.060043,0.54387259,0.45612741,0.79990202,0.20009801,0.81363344,0.68191046,245.07835,1.1423185,0.22605911,2.5626862,1.5388834,1.2184464,205.03125
mol153,ClC1OC(=O)c2ccccc21,59.5,5,0.40000001,0.66666669,3,2.1151943,6.6342177,137,15,6,16,26.39036,1.6493975,5,0,0,6,17,1,0,0,10,0,6.3371415,4.3867512,3.6646297,2.3660254,1,168.57899,11,0,0,8,1,0,0,0,2,0,0,12,7.8449349,5.1378284,5.2876935,3.3164966,0,0.71860999,4.5849624,58,2.1077495,0.85663188,-0.85663188,0.34538576,0.3353377,2.2085397,23.535469,0,7.2161355,0,14.708499,0,12.254904,66.346657,0,0,0,16.070677,0,0.7837643,0.66510928,0.11290275,0.21623567,0.33489075,0.10333292,111.56171,94.672241,16.070677,30.779177,47.668644,14.708499,0.85699999,-0.85500002,0.85699999,-0.85500002,0.34539089,0.33567253,0.7837643,0.66510928,0.11290275,0.21623567,0.33489075,0.10333292,111.56171,94.672241,16.070677,30.779177,47.668644,14.708499,0.34539089,0.33567253,7.6388888,2.8027682,1.2098299,6.3341284,2.2760167,0.96423846,1.3105983,21.197966,8.7600346,4.2059121,1,0,0,0,8,13.566921,0,0,0,108.00273,17.212255,0,2.1898999,0,7.7454643,10.999887,0,30.233366,0,0,70.572739,6.7836809,39.148643,4.0562501,34.862103,0,0,13.154831,0,70.572739,7.7454643,39.148643,26.299999,0.87971836,142.34088,191.62837,2.4170001,5.2554021,-91.363861,-395.57822,-46.067261,-10.43106,10.43106,-0.95337999,25.373732,10.159202,0.15398303,13.755362,0.0028436068,-2.4241917,-0.27071798,1.3446667,0.056624442,0.38237712,13.601378,5.3261342,-90.718323,-394.01373,-60.564281,-10.32479,10.32479,-1.1479,0.73947519,871.02728,2.273077,4.761919,-83.623947,-385.77435,-53.761398,-10.41509,10.41509,-0.97030997,323.51764,135.07773,188.4399,253.81551,69.702126,115.76162,161.11612,53.362167,45.354496,0.41752818,0.58247179,0.78454924,0.21545076,0.35782167,0.49801341,161.47293,1.1718318,0.05071111,1.8491838,1.5082585,0.41642007,143.85938
mol156,O=C(N1c2ccccc2C(C)(C1=C)C(=O)OC)C,60,7,0.42857143,0.75,4,2.5878942,8.1023035,516,35,6,33,49.803791,1.5092058,15,6,0.17647059,6,34,3,7,0.20588236,25,0,10.688466,9.0165081,5.622345,3.9309037,1,245.278,18,0,0,14,0,0,0,1,3,0,0,19,13.499636,10.215178,8.4406118,5.1705561,0,0.52150291,5.2479277,96,2.3626654,1.4718736,-1.4718736,0.18897121,0.21576305,76.037201,45.088024,0,0,12.949531,14.708499,0,33.211121,59.065979,0,0,0,27.133842,2.503756,0.7883411,0.45037171,0.10948586,0.21165888,0.54962832,0.10217303,213.40233,121.9147,29.637598,57.295628,148.78326,27.65803,1.472,-1.472,1.472,-1.472,0.1888587,0.21603261,0.7883411,0.45037171,0.10948586,0.21165888,0.54962832,0.10217303,213.40233,121.9147,29.637598,57.295628,148.78326,27.65803,0.1888587,0.21603261,14.409972,5.1747918,2.0767982,10.69199,3.7662063,1.4899731,2.2371244,38.147896,22.210106,6.8386536,2,0,0,0,10,27.133842,0,0,0,189.32629,43.56089,0,1.9974999,3.1243138,13.004248,58.724319,0,3.185575,38.140617,0,70.572739,0,101.50957,6.8109999,58.724319,0,3.1243138,5.9423227,2.7567475,70.572739,13.004248,134.13669,46.610001,0.73123991,270.69797,335.42752,2.711,2.7312918,-137.28517,-884.05957,-58.160629,-8.6779203,8.6779203,0.045460001,65.654129,22.011501,-1.834944,32.37067,0.12623721,-0.39892599,-1.3052709,6.1542177,0.16239104,6.2967739,34.205616,1.3738774,-137.6749,-877.6778,-64.775627,-8.5315199,8.5315199,-0.05711,0.55780458,2008.6088,2.8616624,2.6012638,-127.1733,-865.65485,-79.581833,-8.5930099,8.5930099,-0.05748,455.79831,308.27576,147.52257,397.18307,58.615261,453.78189,217.15323,160.75317,236.62868,0.67634243,0.32365757,0.87140089,0.12859912,0.99557608,0.47642392,269.4451,1.0308505,0.22151804,2.4104137,2.0523558,1.1344782,237.9375
mol159,Oc1ccc(cc1)Cc1ccc(OCC#C)cc1,60,13,0.46153846,0.85714287,7,3.3823667,7.9796562,723,22,12,32,40.697033,1.2717823,14,6,0.18181819,12,33,0,7,0.21212122,20,1,9.9658279,9.1103659,5.7084756,4.9920697,0,238.286,18,0,0,16,0,0,0,0,2,0,0,19,12.794683,11.087576,8.7751884,7.2895899,0,0.52150291,5.2479277,86,1.6198981,1.32333,-1.32333,0.16421698,0.27191427,8.5307722,59.5709,19.216679,0,10.324173,0,0,62.138008,64.82811,25.854858,0,0,0,10.271297,0.9210099,0.62551022,0.039393652,0.078990102,0.37448981,0.03959645,240.13933,163.09227,10.271297,20.595469,97.642525,10.324173,1.321,-1.324,1.321,-1.324,0.16426949,0.27190334,0.9210099,0.62551022,0.039393652,0.078990102,0.37448981,0.03959645,240.13933,163.09227,10.271297,20.595469,97.642525,10.324173,0.16426949,0.27190334,14.409972,7.5555553,4.8979592,9.9722996,5.1041665,3.25,2.8277931,39.099102,17.220898,7.2655387,1,0,0,1,14,0,0,0,0,213.96895,19.420795,13.566921,2.994978,36.385113,0,0,37.956833,37.859333,18.868406,0,141.14548,0,10.486856,7.1682801,0,36.385113,0,33.88858,0,160.01389,52.41444,0,29.459999,0.68288386,260.7348,348.94073,3.908,0.63885993,-124.85629,-737.02026,20.800579,-8.8753996,8.8753996,0.32098001,46.95903,7.6221399,-0.56769389,34.721275,0.0023748991,-2.579499,0.31053591,3.3086271,0.085482292,0.99407852,35.288971,0.56597352,-125.11332,-735.1391,14.01049,-8.73841,8.73841,0.12763,0.32063678,3806.1943,3.9966509,0.39535806,-116.90934,-723.89923,17.326651,-9.00105,9.00105,0.23253,499.22687,259.91522,239.31165,445.12848,54.098408,343.34802,316.84863,20.603592,26.499409,0.52063549,0.47936451,0.89163566,0.10836437,0.68775952,0.6346786,285.51556,0.98060077,0.10221718,3.7688065,1.3139989,1.204941,243
mol165,S(C)C(SC)=C(C(=O)C)C(=O)C,61,5,0.40000001,0.66666669,3,2.2740369,6.8998671,195,16,0,24,39.01955,1.6258146,12,8,0.34782609,0,23,3,9,0.39130434,20,0,9.2659864,6,5.8324828,1.75,0,204.314,12,0,0,8,0,0,0,0,2,0,2,11,9.7236147,6.309401,5.5401111,2.1547005,0,0.61674827,4.4594316,50,4.316144,0.85496914,-0.85496914,0.19298811,0.34175092,51.184631,8.3692026,0,16.917038,0,0,0,78.942833,0,39.521236,0,0,27.133842,0,0.87781334,0.65564328,0.12218665,0.12218665,0.34435669,0,194.93494,145.59792,27.133842,27.133842,76.470871,0,0.85299999,-0.85399997,0.85299999,-0.85399997,0.19343494,0.34192038,0.87781334,0.65564328,0.12218665,0.12218665,0.34435669,0,194.93494,145.59792,27.133842,27.133842,76.470871,0,0.19343494,0.34192038,12,5.6122451,3.515625,12.450984,5.8439302,3.6709809,6.0635571,29.485516,19.594484,5.4944534,2,0,0,0,8,27.133842,0,0,0,169.47636,16.917038,0,1.646,0,11.375222,47.724434,0,0,66.567924,0,0,0,131.09111,5.5419998,47.724434,0,0,3.185575,0,0,11.375222,194.47346,34.139999,0.815458,222.06879,250.55122,1.7029999,1.8396741,-96.21489,-506.96335,-57.830349,-8.7311401,8.7311401,-0.52768999,32.505268,5.3976297,-1.7099905,8.0615482,0.19967684,-1.8238984,-0.46840921,1.2491006,0.31476745,18.065723,9.7715387,2.4376721,-99.519005,-505.68536,-69.357018,-9.6780195,9.6780195,-0.81550002,0.38516,1215.804,2.4393983,3.2356141,-90.721527,-491.92276,-56.804371,-8.8783598,8.8783598,-1.03942,392.18787,186.76506,205.42279,339.10672,53.081131,159.31059,175.43106,18.657738,16.120472,0.47621328,0.52378672,0.86465383,0.13534619,0.40620992,0.44731387,231.31355,1.0834448,0.19639765,2.0979154,1.7998652,0.92972839,188.57812
mol167,ClC(=Cc1ccccc1[N+](=O)[O-])c1[nH0]cccc1,61,9,0.44444445,0.80000001,5,3.0234296,8.0442839,626,25,12,27,47.746922,1.7684045,9,3,0.10714286,12,28,2,4,0.14285715,14,0,10.04097,7.1961522,5.580883,3.9433756,0,260.67999,18,0,0,13,1,0,0,2,2,0,0,19,12.957819,8.6733618,8.6815405,5.7079082,0,0.52150291,5.2479277,88,1.8651139,1.1806015,-1.1806015,0.23565695,0.21879867,29.00082,55.844345,0,0,0,6.6995511,0,49.019615,66.346657,0,0,0,39.613625,0,0.8121357,0.62865895,0.16068831,0.1878643,0.37134108,0.027175993,200.21144,154.9799,39.613625,46.313175,91.544716,6.6995511,1.181,-1.1799999,1.181,-1.1799999,0.23539373,0.21864407,0.8121357,0.62865895,0.16068831,0.1878643,0.37134108,0.027175993,200.21144,154.9799,39.613625,46.313175,91.544716,6.6995511,0.23539373,0.21864407,14.409972,6.9632001,3.9958377,10.480404,4.9607291,2.8033249,2.8883581,34.865135,12.834863,7.0264077,1,0,0,0,13,5.6825762,0,0,0,187.10573,47.330151,0,3.7267001,0,23.871145,0,50.935009,5.9423227,0,0,144.21725,17.643185,41.905392,7.1057401,7.0856161,16.78553,50.935009,5.9423227,6.2573543,140.71664,17.643185,39.148643,58.709999,0.8208251,246.52461,317.58289,3.8429999,2.6087811,-139.28165,-790.47845,77.45594,-9.9783401,9.9783401,-0.74539,59.277233,4.2414536,-0.39125651,33.093193,0.011419453,-4.5706687,0.87766713,2.5739355,0.512335,18.479567,33.484447,2.7184148,-138.64377,-784.59497,76.882492,-9.8885698,9.8885698,-0.91048002,0.81768709,2694.7241,3.2151651,2.716944,-125.88674,-770.05042,60.483479,-9.7795897,9.7795897,-0.84789002,457.81094,223.75931,234.05164,376.35226,81.458679,264.25974,276.18094,10.292316,11.921174,0.48875922,0.51124078,0.82206917,0.17793083,0.57722461,0.60326415,263.54843,1.1255157,0.032640956,3.3372591,1.5129943,0.60293615,231.60938
mol172,O=C(C)c1c(cc2ccccc2c1O)CCCC,61.799999,9,0.44444445,0.80000001,5,2.8611639,8.0692711,574,29,10,36,45.058651,1.2516291,18,7,0.1891892,11,37,1,7,0.1891892,25,0,10.863534,10.008072,6.3930917,5.9653606,0,242.31799,18,0,0,16,0,0,0,0,2,0,0,19,13.120955,11.120955,8.6470661,7.4923654,0,0.52150291,5.2479277,90,2.0904305,1.1759126,-1.1759126,0.18484724,0.30488464,53.393173,31.99399,0,8.458519,10.324173,0,0,40.567383,88.723511,0,0,0,13.566921,7.7675405,0.87574869,0.59116244,0.0837318,0.12425129,0.40883756,0.040519495,223.13658,150.62535,21.334461,31.658634,104.16985,10.324173,1.176,-1.176,1.176,-1.176,0.18452381,0.3052721,0.87574869,0.59116244,0.0837318,0.12425129,0.40883756,0.040519495,223.13658,150.62535,21.334461,31.658634,104.16985,10.324173,0.18452381,0.3052721,14.409972,6.43787,3.1346939,10.774028,4.7238817,2.2682645,2.827513,41.766273,20.635727,7.3736258,2,0,0,1,14,13.566921,0,0,0,194.11902,16.917038,13.566921,4.09057,25.385227,5.6876111,0,0,30.233366,18.868406,0,93.361847,37.736813,71.895454,7.4229298,23.862217,25.385227,0,11.614578,5.1459289,144.82114,5.6876111,66.652031,37.299999,0.6784516,254.79521,357.16327,4.3610001,3.417274,-127.38015,-832.56256,-61.729229,-8.6672602,8.6672602,-0.61347997,49.997353,3.7566583,0.16940098,38.630554,0.014687357,-0.57882923,0.53156692,4.7678709,0.26553974,2.2960138,38.461151,3.2990525,-127.71072,-824.5481,-60.599941,-8.6384096,8.6384096,-0.69387001,0.60393471,2606.2197,3.2795382,3.3447671,-119.72463,-819.52417,-65.504478,-8.7563,8.7563,-0.68917,487.76465,310.40021,177.36444,435.60141,52.163231,365.03064,208.58058,133.03575,156.45004,0.63637286,0.36362711,0.89305657,0.10694344,0.74837452,0.42762548,286.68097,0.95730567,0.072750784,3.1431408,1.9849532,0.84777898,253.125
mol175,[nH0]1cc2ccccc2cc1C,62.5,6,0.5,1,3,2.2845867,6.6107807,144,14,10,20,24.689957,1.2344978,9,1,0.047619049,11,21,0,1,0.047619049,10,0,6.4113154,5.9641018,3.6751814,3.1933756,0,143.189,11,0,0,10,0,0,0,1,0,0,0,12,7.6817985,6.9746914,5.3601732,4.4519253,0,0.71860999,4.5849624,56,1.97184,0.55837476,-0.55837476,0.14965662,0.46481648,38.450165,25.592316,0,0,0,0,0,33.211121,49.019615,0,0,0,5.6825762,0,0.96260375,0.57854533,0.037396245,0.037396245,0.42145467,0,146.27322,87.913315,5.6825762,5.6825762,64.04248,0,0.55800003,-0.55900002,0.55800003,-0.55900002,0.15053764,0.46511629,0.96260375,0.57854533,0.037396245,0.037396245,0.42145467,0,146.27322,87.913315,5.6825762,5.6825762,64.04248,0,0.15053764,0.46511629,7.6388888,3.1640625,1.6,5.0309548,1.9848856,0.96029872,0.90780634,24.701138,11.158863,4.6495109,1,0,0,0,9,5.6825762,0,0,0,133.16751,6.6995511,0,2.54322,0,16.78553,0,0,2.7567475,0,0,110.57621,0,33.326015,4.6479998,0,16.78553,0,2.7567475,5.1459289,105.43027,0,33.326015,12.89,0.66217387,151.9558,216.24078,2.3619001,1.8638257,-69.840378,-353.8241,44.043671,-8.8771801,8.8771801,-0.50883001,30.215717,0.79490381,-0.2218831,26.718845,4.9616308e-05,-0.98965418,0.015530582,2.7197022,0.011455601,-0.033314403,26.940729,2.1136799,-69.924034,-352.65292,36.341438,-8.83325,8.83325,-0.60426003,0.26834756,776.65967,2.3289521,1.8908046,-64.406479,-344.35025,38.23613,-9.0425797,9.0425797,-0.64989001,342.29831,208.45752,128.30519,328.54828,13.750045,116.31929,71.722603,80.152328,44.596691,0.60899371,0.37483442,0.95983022,0.040169772,0.33981848,0.20953244,173.99884,0.90751594,0.012854743,2.4865592,1.4315515,0.281923,157.78125
mol176,Brc1c(C)c(C)cc2ccccc21,63,6,0.33333334,0.5,4,2.3503425,7.1261792,220,21,10,24,28.965803,1.2069085,11,2,0.079999998,11,25,0,2,0.079999998,14,0,9.3507128,7.3867512,5.1366811,4.1547008,0,235.12399,13,0,1,12,0,0,0,0,0,0,0,14,9.4222851,8.4222851,6.1983771,5.621027,0,0.64772749,4.8073549,68,2.1079845,0.50633597,-0.50633597,0.12369867,0.12080048,27.844524,21.326929,0,0,0,0,0,89.954361,61.274521,0,0,0,0,0,1,0.7546339,0,0,0.24536613,0,200.40033,151.22888,0,0,49.171455,0,0.50800002,-0.50599998,0.50800002,-0.50599998,0.12401575,0.12055336,1,0.7546339,0,0,0.24536613,0,200.40033,151.22888,0,0,49.171455,0,0.12401575,0.12055336,9.5510206,3.6300001,1.6460905,8.3902969,3.1516173,1.414995,2.0340772,31.504723,13.315277,5.976151,0,0,0,0,13,0,0,0,0,192.57059,0,0,4.2924399,0,0,0,0,6.37115,0,0,96.416954,0,112.60612,6.1845999,0,0,0,6.37115,8.2010336,88.215919,0,112.60612,0,0.84354532,200.40033,278.73309,4.553,1.4882652,-88.499458,-479.54517,35.743488,-8.6929998,8.6929998,-0.50708002,45.317322,2.673331,0.073585019,37.078835,5.414238e-05,-0.30602172,0.082431003,5.6545115,1.8342053,-0.17184062,37.005249,1.3635817,-88.336357,-477.26367,34.692402,-8.7187901,8.7187901,-0.65219998,0.21074213,1602.1042,2.6103389,1.2059942,-84.324303,-472.09579,33.957272,-8.8283796,8.8283796,-0.58328998,394.08255,181.42589,212.65666,394.08255,0,92.164345,107.60427,31.230778,15.439922,0.46037534,0.53962469,1,0,0.23387067,0.27305007,214.95644,1.1304888,0.019562421,2.6044388,1.6716324,0.36427173,207.98438
mol177,O=Cc1ccc(OCc2ccccc2)c(OC)c1,63,11,0.45454547,0.83333331,6,3.1935105,8.0186787,669,24,12,32,43.338783,1.354337,14,6,0.18181819,12,33,1,6,0.18181819,20,0,10.128004,8.9032593,5.6318202,4.290946,1,242.27399,18,0,0,15,0,0,0,0,3,0,0,19,12.794683,10.380469,8.8300295,6.0993195,0,0.52150291,5.2479277,86,1.7425393,1.39368,-1.39368,0.10783004,0.2477766,27.206198,70.401314,21.182425,18.504883,0,0,0,38.973251,61.274521,0,0,0,13.566921,5.0075121,0.92747676,0.46393716,0.072523229,0.072523229,0.53606284,0,237.54259,118.8222,18.574432,18.574432,137.29482,0,1.3940001,-1.392,1.3940001,-1.392,0.10760402,0.24784483,0.92747676,0.46393716,0.072523229,0.072523229,0.53606284,0,237.54259,118.8222,18.574432,18.574432,137.29482,0,0.10760402,0.24784483,14.409972,7.5555553,4.2666669,10.248212,5.2553568,2.9191182,2.9921117,38.141102,20.094898,7.1016893,1,0,0,0,13,13.566921,0,0,0,210.66042,21.924551,0,3.3531001,21.999775,0,20.14522,0,30.233366,35.383869,0,141.14548,0,31.413115,6.9360499,23.862217,21.999775,0,16.858006,0,162.07173,0,55.529087,35.529999,0.71334064,256.11703,339.63297,3.3197401,4.013453,-133.25288,-796.3985,-52.402691,-9.0508204,9.0508204,-0.41510001,64.423653,13.448359,1.9498565,42.736217,0.038426366,-3.1882482,0.92696869,3.2538338,0.11443237,4.0198522,40.786362,3.7457883,-133.59488,-789.39197,-56.312462,-8.9535503,8.9535503,-0.47668001,0.36027315,3225.7751,3.6489141,3.5029325,-124.55401,-781.79724,-51.994759,-9.1322403,9.1322403,-0.44156,480.48425,309.80942,170.67482,437.03134,43.4529,431.87433,237.57935,139.13461,194.295,0.64478582,0.35521418,0.90956438,0.090435639,0.89883143,0.49445814,276.20438,0.98673385,0.078173287,3.4186273,1.4883966,0.95583063,245.53125
mol178,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1c(C)cc(C)cc1C,63,15,0.46666667,0.875,8,3.63518,10.150248,3962,86,6,49,87.555717,1.7868513,12,13,0.26530612,6,49,1,13,0.26530612,42,0,17.988344,10.6547,9.0715227,5.1547008,0,581.26599,37,0,0,18,0,17,0,1,1,0,0,37,30.008072,11.300965,15.964232,6.0703859,0,0.30337483,6.2094536,206,3.4967487,4.0802717,-4.0802717,0.11282009,0.078567788,45.088024,8.5307722,0,8.6190128,0,0,37.627407,62.868652,24.509808,0,202.44681,0,13.566921,0.13689101,0.87275177,0.75243771,0.033971258,0.12724826,0.24756229,0.093276992,352.06308,303.52908,13.703812,51.331219,99.865219,37.627407,4.0809999,-4.0840001,4.0809999,-4.0840001,0.11271747,0.078599416,0.87275177,0.75243771,0.033971258,0.12724826,0.24756229,0.093276992,352.06308,303.52908,13.703812,51.331219,99.865219,37.627407,0.11271747,0.078599416,35.027027,10.123967,5.2538819,29.348267,8.4389343,4.3631644,6.6937323,51.052517,35.187485,8.7393408,1,0,0,1,33,13.566921,0,0,5.6825762,353.59265,19.649082,0,7.5597601,0,43.797562,23.862217,0,9.5567245,0,0,35.286369,0,357.05673,8.9966698,23.862217,254.32193,20.528027,9.5567245,20.767498,35.286369,5.2587838,99.978043,29.1,1.1792676,403.39429,492.90421,9.9231997,4.1655469,-487.6622,-3537.6277,-806.83185,-9.1982603,9.1982603,-1.15098,74.393326,11.709905,6.325882,39.473125,0.15448871,3.315402,1.0581955,4.5434933,1.6675558,17.454119,33.147243,4.595233,-483.54199,-3439.9634,-759.06909,-9.6749601,9.6749601,-1.78626,0.47830537,11842.078,4.5136356,4.320467,-445.04248,-3404.6599,-859.05133,-9.46313,9.46313,-1.5580699,644.31708,187.07658,457.24048,620.6059,23.711138,763.45953,1867.3701,270.16388,1103.9105,0.29034865,0.70965135,0.96319956,0.036800418,1.1849128,2.8982162,415.7312,1.6039764,0.04549849,4.663507,1.6281767,0.99474347,362.39062
mol179,N#CC=1Cc2ccccc2C=1C,63.299999,6,0.33333334,0.5,4,2.3426573,6.8760843,181,17,6,21,25.655594,1.2216949,9,2,0.090909094,6,22,1,2,0.090909094,14,1,6.9637213,6.5165076,4.0080638,3.784457,0,155.2,12,0,0,11,0,0,0,1,0,0,0,13,8.552042,7.5520415,5.8256984,5.1185918,0,0.68129086,4.7004399,62,2.0605118,0.5458073,-0.5458073,0.17481627,0.35026932,32.236782,37.36105,0,0,0,0,0,25.373297,49.019615,0,17.742489,0,0,0,1,0.56967515,0,0,0.43032488,0,161.73323,92.135399,0,0,69.597832,0,0.546,-0.54500002,0.546,-0.54500002,0.17399268,0.35045871,1,0.56967515,0,0,0.43032488,0,161.73323,92.135399,0,0,69.597832,0,0.17399268,0.35045871,8.5917158,3.3950617,1.4400001,5.5730286,2.1040452,0.86062366,0.97715855,26.461138,10.498863,4.9302101,1,0,0,0,11,17.742489,0,0,0,137.58459,0,0,2.5397539,0,0,0,47.661102,6.37115,22.05398,0,73.758316,0,33.326015,4.8353,0,31.059357,0,26.158472,3.185575,89.441139,0,33.326015,23.790001,0.66833472,161.73323,232.21898,2.2079999,3.3848114,-75.355995,-391.17538,67.904388,-9.1282701,9.1282701,-0.67840999,27.620504,14.441085,0.072292067,15.920967,2.6708729e-05,-1.1602477,-0.91928965,1.9061685,0.017436163,-3.728452,15.848675,3.4702582,-75.429153,-389.52029,58.470669,-9.14116,9.14116,-0.82683998,0.44643775,988.59961,2.5238547,3.6324408,-69.499916,-381.33286,65.508858,-9.2567501,9.2567501,-0.83256,359.2417,203.49632,155.74539,359.2417,0,111.10899,84.881241,47.750923,26.227749,0.56646073,0.43353927,1,0,0.30928755,0.23627891,188.12952,0.91970366,0.030566644,2.2330317,1.658021,0.39040807,168.75
mol180,O=C1N(CCOCCO)C(=O)c2ccccc21,63.5,10,0.5,1,5,3.0712223,7.8484402,547,25,6,30,48.081451,1.602715,13,6,0.19354838,6,31,2,6,0.19354838,23,0,9.257,7.1378284,5.3926182,3.3273504,0,235.239,17,0,0,12,0,0,0,1,4,0,0,18,12.250712,7.9662552,8.2532187,4.3164964,0,0.54234898,5.1699252,84,1.8545742,1.7943408,-1.7943408,0.14600837,0.21887989,0,113.64792,0,0,10.324173,25.899061,0,24.509808,24.509808,0,0,0,27.133842,10.271297,0.68840605,0.36574799,0.15829787,0.31159395,0.63425201,0.15329607,162.66753,86.424751,37.40514,73.628372,149.87115,36.223236,1.7970001,-1.796,1.7970001,-1.796,0.14579855,0.2188196,0.68840605,0.36574799,0.15829787,0.31159395,0.63425201,0.15329607,162.66753,86.424751,37.40514,73.628372,149.87115,36.223236,0.14579855,0.2188196,13.432098,6.25,2.8797061,10.304591,4.7084622,2.1381502,2.8540459,34.09631,20.023691,6.1870222,4,0,0,1,10,29.637598,0,0,0,154.12599,25.899061,13.566921,0.2915,25.385227,13.641881,10.999887,81.218353,54.095581,0,0,70.572739,0,0,5.9713802,58.724319,28.509541,0,6.37115,0,70.572739,91.735924,0,66.839996,0.7815429,236.2959,300.99307,0.29499999,4.7277737,-138.91341,-774.13214,-118.80572,-10.3917,10.3917,-1.15859,35.082157,15.540038,0.01576541,19.600615,0.011187501,-4.7849789,-0.25776136,1.607847,0.21016312,-1.4197673,19.58485,4.8390455,-139.38017,-771.61279,-134.56639,-10.28155,10.28155,-1.17986,0.73564327,3197.9563,3.687072,4.331553,-128.30612,-758.19403,-129.03581,-10.11073,10.11073,-1.21638,457.46616,297.24823,160.21791,323.0394,134.42677,534.15509,287.75137,137.03032,246.4037,0.64977098,0.350229,0.70614928,0.29385075,1.1676384,0.62901127,253.56041,1.0764548,0.047934964,3.7985713,1.1802365,0.83166128,218.53125
mol183,Brc1ccc(O)cc1C,63.5,5,0.40000001,0.66666669,3,2.0374763,6.0213828,84,10,6,16,24.697031,1.5435644,7,2,0.125,6,16,0,2,0.125,10,0,6.6432252,4.2320509,3.4436212,2.2380338,0,187.036,9,0,1,7,0,0,0,0,1,0,0,9,6.8533711,4.8533711,4.1983771,3.0436769,0,0.7642045,4.1699252,42,2.4091668,0.58642292,-0.58642292,0.37057456,0.61358982,15.048366,21.254677,0,0,10.324173,0,0,57.720928,43.624847,0,0,0,0,7.7675405,0.88383424,0.70060962,0.049874879,0.11616573,0.29939038,0.066290848,137.64882,109.11332,7.7675405,18.091713,46.627216,10.324173,0.58700001,-0.58700001,0.58700001,-0.58700001,0.36967632,0.61328793,0.88383424,0.70060962,0.049874879,0.11616573,0.29939038,0.066290848,137.64882,109.11332,7.7675405,18.091713,46.627216,10.324173,0.36967632,0.61328793,7.1111112,2.7222223,1.704142,7.109601,2.7215645,1.7036827,2.1499155,20.839552,8.9424486,4.084281,1,0,0,1,7,0,0,0,0,124.91953,8.458519,13.566921,2.5364201,25.385227,0,0,0,3.185575,0,0,55.984657,0,84.523537,4.12678,0,25.385227,0,8.4290028,3.0551045,52.929554,0,79.280106,20.23,0.98022681,155.74054,190.8089,2.7290001,1.1428198,-72.260803,-296.29239,-24.17848,-9.1249504,9.1249504,0.03534,19.930109,1.3560493,-0.67295939,16.926682,4.7399604e-05,-1.8732495,0.20130406,1.5502748,0.025590075,-0.10424776,17.59964,1.5810699,-72.163582,-295.9498,-30.1595,-9.07265,9.07265,-0.18917,0.18644328,991.83026,2.3027992,1.1408856,-68.706902,-291.97086,-22.77846,-9.2490196,9.2490196,0.0031300001,323.04953,142.04669,181.00282,274.78052,48.268997,83.381409,106.24866,38.956135,22.867252,0.43970564,0.56029439,0.85058331,0.14941671,0.25810722,0.3288928,165.47665,1.2703283,0.02499787,2.0016119,1.4450046,0.31646916,147.23438
mol186,[nH0]1cc2ccccc2cc1Cc1ccccc1,63.5,10,0.5,1,5,3.0646787,7.846169,546,23,16,30,35.101002,1.1700333,13,2,0.0625,17,32,0,2,0.0625,15,0,9.5051737,9.0579596,5.7929716,5.3111663,0,219.28699,17,0,0,16,0,0,0,1,0,0,0,19,11.501789,10.794683,8.4158163,7.5075679,0,0.56150466,5.2479277,88,1.4878438,0.87754208,-0.87754208,0.095225938,0.29506865,42.886093,46.919247,0,0,0,0,0,16.671984,110.29414,0,0,0,5.6825762,0,0.97445506,0.59629709,0.025544945,0.025544945,0.40370288,0,216.77145,132.6487,5.6825762,5.6825762,89.805336,0,0.87900001,-0.87699997,0.87900001,-0.87699997,0.095563143,0.29532498,0.97445506,0.59629709,0.025544945,0.025544945,0.40370288,0,216.77145,132.6487,5.6825762,5.6825762,89.805336,0,0.095563143,0.29532498,12.055402,5.7600002,3.0625,7.9409904,3.6841829,1.9130327,1.7209446,37.92831,15.531691,7.1416631,1,0,0,0,15,5.6825762,0,0,0,200.81857,6.6995511,0,3.8255701,0,16.78553,0,0,5.9423227,18.868406,0,198.79213,0,0,7.0991001,0,16.78553,0,5.9423227,5.1459289,212.5146,0,0,12.89,0.66206914,222.45403,331.21466,4.1118999,1.9526412,-105.51988,-656.97595,71.46431,-8.8913403,8.8913403,-0.52296001,48.29023,1.0918757,0.32207766,42.021706,0.0071250456,-0.85621756,0.022330813,4.3819747,0.16134582,0.76522124,41.699627,2.0920775,-105.60603,-653.93164,65.859299,-8.8171902,8.8171902,-0.59842002,0.26390776,2362.6187,3.2823915,2.0143652,-97.879585,-642.8717,67.346039,-9.0775805,9.0775805,-0.67398,456.82959,272.69522,179.40138,446.89383,9.9357424,239.6991,157.33501,93.293846,82.36409,0.59692985,0.39270964,0.97825068,0.02174934,0.52470136,0.34440634,254.86511,0.9298594,0.12718087,3.176054,1.4676627,1.1326579,235.82812
mol187,N1=C2C=CCC=C2C(C)=C1CC,63.5,6,0.33333334,0.5,4,2.3426573,6.8760843,181,17,0,24,28.965803,1.2069085,12,3,0.12,0,25,4,3,0.12,21,0,7.4637213,7.0165076,4.3352242,3.8880105,0,158.224,12,0,0,11,0,0,0,1,0,0,0,13,8.552042,7.8449349,5.8256984,5.009202,0,0.68129086,4.7004399,62,2.0583644,0.56201363,-0.56201363,0.1263845,0.44721517,59.551468,19.495708,0,0,0,0,0,41.912434,43.257484,0,0,0,5.6825762,0,0.96655333,0.534742,0.033446658,0.033446658,0.46525797,0,164.2171,90.852493,5.6825762,5.6825762,79.04718,0,0.56199998,-0.56099999,0.56199998,-0.56099999,0.12633452,0.44741532,0.96655333,0.534742,0.033446658,0.033446658,0.46525797,0,164.2171,90.852493,5.6825762,5.6825762,79.04718,0,0.12633452,0.44741532,8.5917158,3.3950617,1.4400001,6.119277,2.3346159,0.96301973,1.1905135,28.461515,14.438484,4.9910116,1,0,0,0,9,5.6825762,0,0,0,142.27646,13.399102,0,2.82549,0,2.7567475,0,0,0,25.913427,18.868406,52.929554,18.868406,66.652031,5.1949,0,16.78553,0,9.1278973,18.868406,71.797958,2.7567475,66.652031,12.36,0.6494683,169.89967,243.62082,1.869,2.6545293,-77.126511,-423.20593,71.04084,-8.95578,8.3042097,-5.12256,83.149956,31.550615,-0.28946257,10.715815,2.1577418,-3.2139797,-5.3369164,27.374636,52.716862,16.688063,11.005277,2.3864021,-77.288353,-421.68845,49.765461,-8.96105,8.4421701,-5.26054,0.37075558,989.77942,2.5011113,2.6643531,-71.514137,-413.93713,55.100681,-9.1535301,8.4194498,-5.2669501,378.79865,253.31377,125.48489,365.79175,13.006912,142.36234,70.397026,127.82887,71.965309,0.66872931,0.33127069,0.96566272,0.034337271,0.37582588,0.18584286,202.40865,0.8866418,0.06512624,2.5630035,1.5477978,0.65407449,178.45312
mol191,S=C=Nc1ccccc1C(c1oc(C)cc1)c1oc(C)cc1,64.5,9,0.44444445,0.80000001,5,2.9571693,8.6742611,977,31,16,37,57.087765,1.5429126,15,6,0.15384616,16,39,2,7,0.17948718,21,0,13.184608,10.696153,7.3908253,5.5147429,0,309.38901,22,0,0,18,0,0,0,1,2,0,1,24,15.526733,12.405413,10.685872,7.4375238,0,0.46637034,5.5849624,114,1.7733296,1.5302801,-1.5302801,0.10531382,0.30307791,25.592316,45.088024,33.834076,31.384512,0,0,0,100.97842,59.040279,0,0,5.6825762,0,5.0075121,0.96513432,0.55676609,0.034865685,0.034865685,0.44323391,0,295.91763,170.70879,10.690088,10.690088,135.89893,0,1.531,-1.53,1.531,-1.53,0.10516003,0.30326799,0.96513432,0.55676609,0.034865685,0.034865685,0.44323391,0,295.91763,170.70879,10.690088,10.690088,135.89893,0,0.10516003,0.30326799,16.84375,7.7134986,3.9256198,12.1495,5.4697814,2.749438,3.0206869,47.285896,22.690105,9.1540899,2,0,0,0,13,37.067089,0,0,0,211.97751,45.541142,0,5.17594,0,13.945737,0,0,24.980858,35.80022,4.4107962,141.14548,0,114.60081,8.8964005,19.014692,16.78553,0,29.391655,2.7567475,141.14548,13.945737,111.84406,70.730003,0.74381423,306.60773,415.94928,4.6620002,2.3098125,-153.91231,-1071.1642,66.416481,-8.8297596,8.8297596,-0.62263,28.154934,2.2167268,-3.261668,18.4167,0.011682692,-4.4711637,0.078729197,3.4178507,0.1267118,4.0132451,21.678368,3.1949887,-155.69209,-1066.1375,41.240761,-9.0085402,9.0085402,-0.67908001,0.71475118,3689.0598,3.4530702,3.4510744,-142.92896,-1050.0914,50.348511,-9.0403099,9.0403099,-0.94635999,577.9516,369.10721,208.84438,557.75531,20.196283,565.10315,319.53189,160.26283,245.57124,0.63864726,0.36135271,0.96505541,0.034944594,0.97776902,0.55286968,340.53601,1.0185646,0.31236804,2.6853564,2.3343089,1.5008428,303.75
mol192,Oc1ccccc1C(c1oc(C)cc1)c1oc(C)cc1,64.5,8,0.5,1,4,2.8375516,8.3928051,748,28,16,36,47.875546,1.3298762,16,6,0.15789473,16,38,0,6,0.15789473,22,0,11.459863,10.196153,6.5548463,5.5147429,0,268.31198,20,0,0,17,0,0,0,0,3,0,0,22,14.112519,11.698306,9.6478672,7.4375238,0,0.49991596,5.4594316,106,1.7602278,1.5873163,-1.5873163,0.13691358,0.29218742,27.800856,46.846992,33.834076,0,10.324173,0,0,98.769875,36.764713,0,0,0,0,12.775052,0.91352355,0.55522615,0.047825906,0.086476468,0.44477385,0.038650557,244.01651,148.30965,12.775052,23.099226,118.8061,10.324173,1.587,-1.587,1.587,-1.587,0.13673598,0.29237556,0.91352355,0.55522615,0.047825906,0.086476468,0.44477385,0.038650557,244.01651,148.30965,12.775052,23.099226,118.8061,10.324173,0.13673598,0.29237556,14.917356,6.405827,3.2766211,10.452825,4.3967223,2.2150145,2.2979085,42.994686,21.323313,7.8385134,1,0,0,1,12,0,0,0,0,189.70193,47.30011,13.566921,4.3752398,25.385227,0,0,0,24.980858,19.014692,4.4107962,141.14548,0,71.895454,7.5941801,19.014692,25.385227,0,34.635082,0,141.14548,0,66.652031,46.509998,0.71352565,267.11575,376.03693,3.073,1.3406767,-145.48918,-968.6756,-15.79482,-8.66012,8.66012,0.25996,24.523361,3.8456519,-4.2373562,16.617975,0.00021963698,-5.4621987,0.37049219,2.8937159,0.75867391,0.7953071,20.855331,1.7756988,-145.90642,-963.84503,-50.741531,-8.7721796,8.7721796,0.079010002,0.78176093,2801.7822,3.2314477,1.1504091,-136.14328,-952.20874,-36.07513,-8.8136396,8.8136396,0.15439001,530.30261,331.31909,197.89964,491.24954,39.053059,525.80341,314.06674,133.41946,211.73668,0.62477368,0.37318248,0.92635703,0.073642969,0.99151582,0.59224063,304.02267,0.96951038,0.29569784,2.6771953,2.3209686,1.455808,276.75
mol193,O=Cc1c(OC)cc(OC)cc1C,64.5,7,0.42857143,0.75,4,2.4958198,7.1174631,238,19,6,25,35.102688,1.4041075,12,6,0.23999999,6,25,1,6,0.23999999,18,0,7.9567957,6.7320509,3.9038229,2.4433756,1,180.203,13,0,0,10,0,0,0,0,3,0,0,13,9.8449354,7.4307213,6.2230754,3.2852583,0,0.6193822,4.7004399,60,2.6010339,1.0937202,-1.0937202,0.13982026,0.31801614,65.000015,51.040127,4.2653861,18.504883,0,0,0,45.466026,0,0,0,0,13.566921,5.0075121,0.90843308,0.31570217,0.091566943,0.091566943,0.68429786,0,184.27643,64.040459,18.574432,18.574432,138.81041,0,1.096,-1.094,1.096,-1.094,0.13959853,0.31809872,0.90843308,0.31570217,0.091566943,0.091566943,0.68429786,0,184.27643,64.040459,18.574432,18.574432,138.81041,0,0.13959853,0.31809872,11.076923,5.0242214,2.4793389,8.4107523,3.7183318,1.7951758,2.4056897,28.007517,17.908484,5.0503426,1,0,0,0,8,13.566921,0,0,0,158.81786,21.924551,0,1.82472,21.999775,0,20.14522,0,30.233366,70.767738,0,35.286369,0,43.81287,4.9670501,23.862217,21.999775,0,16.858006,0,35.286369,0,124.23897,35.529999,0.72345036,202.85086,249.08826,2.1129999,3.7073064,-104.33993,-542.76086,-91.423683,-9.1925097,9.1925097,-0.24465001,49.556156,14.348589,-1.2973748,31.279928,5.5022876e-05,-2.9234774,1.3873874,2.6488247,0.030075835,-0.10862734,32.577305,3.4677222,-104.701,-538.75848,-92.654152,-9.0103598,9.0103598,-0.15899,0.51195478,1292.2653,2.6779029,3.3801341,-97.575035,-532.7663,-91.550957,-9.2413397,9.2413397,-0.28531,385.70197,301.55258,84.149361,348.33127,37.37067,330.50165,92.059402,217.40323,238.44225,0.78182805,0.21817198,0.90310997,0.096890025,0.85688353,0.23868015,211.53799,0.97522336,0.035460267,2.3476903,2.0636973,0.44209114,184.78125
mol195,O=C(OC1CC(C)CCC1C(C)C)C(=Cc1ccccc1)Cc1ccccc1,64.5,11,0.45454547,0.83333331,6,3.3804581,9.3596163,2077,40,12,60,70.202003,1.1700333,32,10,0.16129032,12,62,2,11,0.17741935,48,0,17.305178,16.488682,10.531486,9.8875351,0,376.53998,28,0,0,26,0,0,0,0,2,0,0,30,19.93251,18.225405,13.524878,12.13103,0,0.38983503,5.9068904,140,1.6220933,1.6773306,-1.6773306,0.1731244,0.18365352,96.217575,56.089561,0,0,0,14.708499,0,34.074608,187.49338,0,0,0,13.566921,2.503756,0.92393708,0.58726341,0.039714582,0.076062888,0.41273656,0.036348309,373.87512,237.63867,16.070677,30.779177,167.01564,14.708499,1.675,-1.677,1.675,-1.677,0.17313433,0.1836613,0.92393708,0.58726341,0.039714582,0.076062888,0.41273656,0.036348309,373.87512,237.63867,16.070677,30.779177,167.01564,14.708499,0.17313433,0.1836613,22.68,11.4075,7.038734,17.800102,8.8674555,5.4341612,5.6372008,68.701378,37.856625,11.684229,1,0,0,0,25,13.566921,0,0,0,347.06253,17.212255,0,6.3166699,0,7.7454643,41.330753,0,19.603539,22.05398,0,176.43184,74.248398,99.978043,11.5788,34.862103,0,13.232388,16.025373,0,251.90547,25.388649,99.978043,26.299999,0.65157193,404.6543,577.89471,7.7800002,2.0189521,-191.27005,-1711.167,-59.37133,-9.3211002,9.3211002,-0.15313999,74.894608,8.4456024,-0.62873018,55.797783,0.024006872,0.74412888,0.89314491,6.8599763,1.1230508,2.8740966,56.426514,1.9976356,-191.71815,-1682.9769,-28.82193,-9.2690802,9.2690802,-0.16635001,0.2148478,5955.1118,3.9768519,1.9277244,-180.45261,-1689.7133,-50.839031,-9.4567699,9.4567699,-0.23508,660.17804,438.12119,222.05687,636.24939,23.928637,733.85297,372.38937,216.06432,361.46362,0.66364092,0.33635905,0.9637543,0.03624573,1.1115986,0.56407416,456.71323,0.91730654,0.22763661,3.4892948,2.0300457,1.6647871,410.48438
mol199,ClCc1cc2ccccc2cc1C,65,7,0.42857143,0.75,4,2.5055313,7.1040564,232,19,10,24,28.965803,1.2069085,11,2,0.079999998,11,25,0,2,0.079999998,14,0,8.3051014,7.1712084,4.8873878,4.0856042,1,190.67299,13,0,0,12,1,0,0,0,0,0,0,14,9.2591486,8.2591486,6.3088617,5.6017551,0,0.64772749,4.8073549,66,1.9928889,0.6004687,-0.6004687,0.10438048,0.20048949,32.339451,25.592316,0,0,0,0,0,39.836739,61.274521,29.581947,0,0,0,0,1,0.6928733,0,0,0.3071267,0,188.62497,130.69321,0,0,57.931767,0,0.602,-0.60000002,0.602,-0.60000002,0.10465116,0.2,1,0.6928733,0,0,0.3071267,0,188.62497,130.69321,0,0,57.931767,0,0.10465116,0.2,9.5510206,4.0221605,1.92,7.718595,3.1873667,1.4963194,1.8924611,30.634724,12.445277,5.7468557,0,0,0,0,13,0,0,0,0,180.79523,0,0,4.15342,0,0,0,0,6.37115,0,0,111.00504,0,91.658096,5.8446999,0,0,0,6.37115,5.1459289,125.04254,0,72.474655,0,0.71762115,188.62497,265.70148,4.224,1.6091765,-89.397339,-477.01901,19.052139,-8.7380505,8.7380505,-0.44299999,36.227802,0.937298,0.12760881,31.058107,0.0058943699,-0.69435346,-0.046733093,3.8538527,0.010468339,0.41938406,30.930498,2.4776554,-88.652145,-473.10953,17.43646,-8.76861,8.76861,-0.66232002,0.25846314,1513.4265,2.8173194,1.464096,-82.73378,-466.44379,20.83647,-8.8469896,8.8469896,-0.56971997,390.46628,188.90285,201.56343,390.46628,0,113.71951,120.93806,12.660589,7.2185478,0.48378786,0.51621217,1,0,0.2912403,0.30972728,216.70047,0.97196907,0.029978311,2.5898883,1.626092,0.44841966,196.17188
mol205,O=C(OC)C=1Cc2ccccc2C=1C,65.699997,7,0.42857143,0.75,4,2.5758195,7.3247094,284,21,6,26,34.172333,1.3143204,12,4,0.14814815,6,27,2,4,0.14814815,19,0,8.333004,7.5165076,4.6009536,3.784457,0,188.226,14,0,0,12,0,0,0,0,2,0,0,15,10.129392,8.4222851,6.736382,5.0436769,0,0.61744827,4.9068904,72,2.0440459,0.93514043,-0.93514043,0.31024471,0.33682635,57.23444,29.857702,0,0,0,14.708499,0,25.373297,49.019615,0,0,0,13.566921,2.503756,0.83991212,0.47051701,0.08358641,0.1600879,0.52948302,0.076501489,161.48506,90.463593,16.070677,30.779177,101.80064,14.708499,0.935,-0.935,0.935,-0.935,0.31016043,0.33689839,0.83991212,0.47051701,0.08358641,0.1600879,0.52948302,0.076501489,161.48506,90.463593,16.070677,30.779177,101.80064,14.708499,0.31016043,0.33689839,10.515555,4.2448978,1.8834721,7.6497684,3.0045149,1.3052555,1.6417031,30.725515,15.992484,5.5386987,1,0,0,0,11,13.566921,0,0,0,152.94351,17.212255,0,2.1891699,0,7.7454643,34.862103,0,6.37115,57.437847,0,73.758316,0,33.326015,5.4755998,34.862103,0,0,9.5567245,3.185575,89.441139,7.7454643,68.709885,26.299999,0.70368159,192.26424,267.48746,2.4890001,2.3590496,-101.55379,-558.21649,-44.843121,-9.1690502,9.1690502,-0.67934,39.664265,21.34816,-0.52144665,21.964077,0.0013075951,-0.9841578,-0.86516899,2.0892382,0.98885649,-4.8733501,22.485523,2.4127998,-101.81453,-554.46722,-48.04417,-9.13972,9.13972,-0.77886999,0.16721159,1521.3203,2.8429585,2.2260237,-95.124252,-547.83881,-48.376411,-9.2521801,9.2521801,-0.72248,401.45786,269.02228,132.43559,362.46994,38.98793,251.53583,123.82727,136.5867,127.70856,0.67011338,0.32988665,0.90288413,0.097115874,0.62655598,0.30844399,217.76816,0.93732208,0.022106132,2.8862031,1.5768265,0.42912444,200.8125
mol210,FC(F)(F)C(C(=O)NCCCCCCCCCC)C(F)(F)F,66,14,0.5,1,7,3.6569748,8.5613298,1354,27,0,45,74.278717,1.6506382,23,14,0.31818181,0,44,1,14,0.31818181,43,0,12.617347,9.4413109,7.5147033,5.573132,0,335.332,22,0,0,14,0,6,0,1,1,0,0,21,17.225769,9.5186615,10.103389,5.6177902,0,0.42561889,5.3923173,98,3.8993857,2.1183298,-2.1183298,0.19335513,0.16768835,102.76543,4.2653861,0,8.6190128,12.949531,0,18.091003,8.701313,79.656868,0,71.451813,0,13.566921,0.13689101,0.86026305,0.5418849,0.042797107,0.13973692,0.4581151,0.096939817,275.45984,173.51381,13.703812,44.744347,146.69037,31.040535,2.125,-2.119,2.125,-2.119,0.19294117,0.16753185,0.86026305,0.5418849,0.042797107,0.13973692,0.4581151,0.096939817,275.45984,173.51381,13.703812,44.744347,146.69037,31.040535,0.19294117,0.16753185,22,10.714286,10.425241,20.040232,9.7143888,9.4203882,8.8490267,45.220238,33.979759,7.3697867,1,0,0,1,19,13.566921,0,0,5.6825762,267.92728,12.949531,0,4.9840999,18.01075,20.777815,23.862217,18.439579,4.4107962,0,0,0,150.94725,123.08669,7.1219702,23.862217,89.760681,37.940578,0,0,150.94725,23.698362,33.326015,29.1,0.85495025,320.20416,392.22397,4.9365201,4.7827711,-240.74048,-1398.9275,-408.68723,-10.59072,10.59072,0.07277,6.8589339,5.2962065,-8.0787096,10.317728,0.012398446,-2.4576993,-0.16785328,1.484639,1.0098313,-10.084185,18.396439,4.7320647,-239.60349,-1381.5475,-366.7485,-11.0651,11.0651,-0.31722,0.74576908,8787.7939,5.119204,4.7854476,-221.83173,-1354.9579,-403.46164,-10.28106,10.28106,-0.28134999,590.39197,353.04971,237.34227,564.99243,25.399548,750.23065,502.92825,115.70746,247.3024,0.59799206,0.40200794,0.9569785,0.043021496,1.2707331,0.8518548,348.14169,1.1536444,0.038205128,4.9545074,1.3211881,0.96841455,290.67188
mol211,ClC1c2ccccc2C1=O,66.5,5,0.40000001,0.66666669,3,2.1166077,6.3344417,109,12,6,15,22.993719,1.5329145,5,0,0,6,16,1,0,0,9,0,5.9288931,4.3867512,3.5134783,2.6547005,1,152.58,10,0,0,8,1,0,0,0,1,0,0,11,7.1378284,5.1378284,4.8045306,3.6498299,0,0.76016748,4.4594316,54,2.0378513,0.63952267,-0.63952267,0.28990003,0.45365003,2.2085397,21.326929,0.96615577,8.458519,0,0,0,2.2085397,49.019615,29.581947,0,0,13.566921,0,0.8934567,0.74115849,0.10654329,0.10654329,0.25884151,0,113.77025,94.377022,13.566921,13.566921,32.960144,0,0.639,-0.639,0.639,-0.639,0.28951487,0.45383412,0.8934567,0.74115849,0.10654329,0.10654329,0.25884151,0,113.77025,94.377022,13.566921,13.566921,32.960144,0,0.28951487,0.45383412,6.6942148,2.25,0.84688091,5.4361062,1.7799941,0.65571117,0.96762365,20.395966,6.8440351,4.0344481,1,0,0,0,8,13.566921,0,0,0,101.75275,8.458519,0,2.2583001,0,5.6876111,0,0,30.233366,0,0,70.572739,4.7258277,39.148643,3.9477501,23.862217,0,0,11.096977,0,70.572739,5.6876111,39.148643,17.07,0.8431372,127.33717,180.96698,2.1259999,3.5923131,-77.40255,-321.33578,29.43338,-10.06151,10.06151,-0.6293,32.994225,18.513668,0.83760762,14.685646,0.00042556072,-2.1295362,-2.9190438,2.6871393,0.030484695,0.02638947,13.848039,3.8133333,-76.695442,-319.61172,6.8870001,-9.9664097,9.9664097,-0.74580002,0.59322357,759.90033,2.2316675,3.1273394,-70.82782,-312.34839,19.145161,-10.06611,10.06611,-0.65197003,314.40082,128.61458,185.78624,276.21744,38.183376,82.184715,118.7174,57.171658,36.532692,0.40907839,0.59092164,0.8785519,0.12144808,0.26140109,0.37759891,156.18571,1.1162689,0.05295068,1.8816924,1.3971061,0.43299651,136.6875
mol212,O(C)c1cc2CC(C#N)c2cc1C,66.5,8,0.5,1,4,2.6248126,7.0849495,242,18,6,24,33.931606,1.4138168,11,4,0.16,6,25,0,4,0.16,18,1,7.7946196,6.9391575,4.3298316,3.4938524,0,173.215,13,0,0,11,0,0,0,1,1,0,0,14,9.4222851,7.7151785,6.2575502,4.4350882,0,0.64772749,4.8073549,68,1.9471102,0.75372362,-0.75372362,0.10478858,0.46123248,46.324589,54.350342,0,0,0,0,0,46.329514,12.254904,0,17.742489,0,0,2.503756,0.98605192,0.43915436,0.013948067,0.013948067,0.56084561,0,177.00183,78.830666,2.503756,2.503756,100.67493,0,0.755,-0.755,0.755,-0.755,0.10463576,0.46092716,0.98605192,0.43915436,0.013948067,0.013948067,0.56084561,0,177.00183,78.830666,2.503756,2.503756,100.67493,0,0.10463576,0.46092716,9.5510206,3.6300001,1.5306122,6.9090858,2.547195,1.0464321,1.353753,28.596724,14.601277,5.1801219,1,0,0,0,10,17.742489,0,0,0,141.62602,10.962276,0,2.1668739,10.999887,0,0,47.661102,9.5567245,54.252274,4.4107962,35.286369,0,38.569443,4.9789,0,42.059242,0,35.812695,0,54.154774,0,68.709885,33.02,0.69625193,179.50558,248.78207,1.743,3.5601265,-90.403473,-481.74948,44.56213,-8.9161196,8.9161196,0.13494,40.425766,12.510468,-0.20958643,23.376137,0.0030127929,-2.6545501,-0.099259079,2.7083254,0.018401057,1.9270846,23.585724,3.4503572,-90.611198,-479.18207,27.92108,-8.9855099,8.9855099,-0.16873001,0.55914199,1300.5931,2.7401731,3.7684572,-83.537079,-470.75961,39.78989,-9.0805597,9.0805597,0.00345,394.10294,265.39395,128.70898,390.98056,3.122385,200.37244,97.175285,136.68495,103.19714,0.67341274,0.32658723,0.99207723,0.0079227649,0.50842661,0.24657336,209.04102,0.95042521,0.071838789,2.4647443,1.7161847,0.6606195,182.25
mol213,O=C1c2ccccc2CC(c2ccccc2)C1C(=O)C,66.5,9,0.44444445,0.80000001,5,2.8743007,8.3879709,733,34,12,36,45.058651,1.2516291,16,3,0.078947365,12,38,2,3,0.078947365,24,0,11.374456,10.55796,6.8574424,6.4491944,1,264.32401,20,0,0,18,0,0,0,0,2,0,0,22,14.112519,12.112519,9.6815405,8.5268402,0,0.49991596,5.4594316,106,1.7911429,1.2244905,-1.2244905,0.14221416,0.24249259,32.066242,38.388474,8.458519,8.458519,0,0,0,31.86607,110.29414,0,0,0,27.133842,0,0.89428335,0.65958941,0.10571662,0.10571662,0.34041059,0,229.53197,169.29405,27.133842,27.133842,87.371758,0,1.225,-1.222,1.225,-1.222,0.14204082,0.24304418,0.89428335,0.65958941,0.10571662,0.10571662,0.34041059,0,229.53197,169.29405,27.133842,27.133842,87.371758,0,0.14204082,0.24304418,14.917356,6.405827,2.9789076,10.452825,4.3967223,2.0137584,2.2979085,43.952686,19.407312,7.979949,2,0,0,0,16,27.133842,0,0,0,198.53609,16.917038,0,3.4143701,0,11.375222,23.862217,0,37.829739,18.868406,4.4107962,158.78867,0,33.326015,7.7830501,47.724434,0,4.4107962,13.967521,0,177.65706,11.375222,33.326015,34.139999,0.69764483,256.6658,378.88046,2.898,3.9430153,-137.24278,-958.75818,-22.46711,-9.6389704,9.6389704,-0.55067998,57.249527,7.7169418,-1.9310687,41.22739,0.18902585,-1.4111009,0.80178791,4.789887,0.11129776,2.5244935,43.158463,3.8783176,-137.4859,-946.83588,-12.88067,-9.5628004,9.5628004,-0.63423002,0.6081441,2446.3899,3.0422475,3.6748052,-128.60938,-940.9906,-25.659,-9.7762699,9.7762699,-0.62119001,471.89487,268.61215,203.2827,422.87851,49.01635,329.0499,248.41145,65.32946,80.638435,0.56922036,0.43077964,0.89612865,0.10387134,0.69729495,0.52641273,284.664,0.98824251,0.25884673,2.6045451,1.7053351,1.325114,267.46875
mol214,O=C1OC(OCC)c2cccc(OC)c21,67,8,0.5,1,4,2.6498792,7.5319748,343,23,6,27,39.308666,1.4558765,12,5,0.17857143,6,28,1,5,0.17857143,21,0,8.6495008,7.0165076,4.7704992,2.9897988,0,208.213,15,0,0,11,0,0,0,0,4,0,0,16,10.836499,7.7151785,7.2743869,3.8569367,0,0.59002918,5,76,2.0811493,1.4137926,-1.4137926,0.21165097,0.24552576,54.953648,49.055534,0,11.154908,0,14.708499,0,31.002581,24.509808,0,0,0,16.070677,5.0075121,0.8266679,0.37096485,0.10209177,0.17333207,0.62903517,0.071240306,170.67648,76.590576,21.07819,35.78669,129.87259,14.708499,1.413,-1.414,1.413,-1.414,0.21160652,0.24540311,0.8266679,0.37096485,0.10209177,0.17333207,0.62903517,0.071240306,170.67648,76.590576,21.07819,35.78669,129.87259,14.708499,0.21160652,0.24540311,11.484375,4.8884296,2.0978148,9.076623,3.7928848,1.6031878,2.2951057,30.569515,19.824484,5.4635148,2,0,0,0,9,16.070677,0,0,0,153.67642,28.17453,0,1.9962,10.999887,7.7454643,21.999775,20.926258,30.233366,35.383869,0,52.929554,8.5265026,38.569443,5.2887502,45.861992,10.999887,0,20.141081,0,52.929554,28.671722,68.709885,44.759998,0.77035248,206.46317,270.28275,2.076,5.3047042,-123.78822,-677.64404,-127.88024,-9.5879602,9.5879602,-0.60505998,40.232723,17.31398,-0.13998619,21.855494,0.0032299694,-3.4287148,0.28235924,1.5993381,0.098667219,-0.82167792,21.99548,5.1266799,-124.2291,-674.78326,-138.03046,-9.4348202,9.4348202,-0.72152001,0.91006029,1719.1958,2.8734839,4.8698959,-115.45184,-666.06201,-130.40199,-9.6270103,9.6270103,-0.64791,422.99609,304.48074,118.51537,353.59219,69.403908,430.23129,167.58072,185.96538,262.65057,0.71981925,0.28018075,0.83592308,0.16407694,1.0171046,0.39617556,228.5276,1.0591028,0.062270373,3.1766617,1.3996377,0.79270518,196.59375
mol217,Brc1cc(C#CC(=O)O)cc(c1)C=CC(=O)O.O.O,67,10,1,0,0,3.1320345,7.8574986,584,19,6,30,50.623646,1.6874548,11,6,0.21428572,6,28,3,8,0.2857143,18,1,11.061636,6.3867512,5.2301769,3.3927345,0,331.11798,19,0,1,12,0,0,0,0,6,0,0,17,12.836499,7.8364987,7.9692345,5.0824828,0,0.45027953,5.0874629,78,0,2.2692409,-2.2692409,0.14848453,0.18088274,32.524147,21.326929,0,0,61.945034,14.708499,14.708499,51.228157,59.433342,0,0,13.566921,13.566921,41.597729,0.50680667,0.55264837,0.21173833,0.49319333,0.44735166,0.28145501,164.51257,179.39307,68.731567,160.09361,145.2131,91.362038,2.2690001,-2.2690001,2.2690001,-2.2690001,0.14852358,0.18069634,0.50680667,0.55264837,0.21173833,0.49319333,0.44735166,0.28145501,164.51257,179.39307,68.731567,160.09361,145.2131,91.362038,0.14852358,0.18069634,21.301039,10.747934,9.5206614,17.079035,8.5039864,7.4551387,7.6442046,36.316723,11.399277,7.3243165,6,0,0,6,11,0,0,0,0,160.9536,29.416998,103.52785,0.40690801,79.54113,15.490929,47.724434,84.831604,6.37115,0,0,73.627838,17.643185,45.954094,7.3277202,47.724434,0,50.770454,119.97343,3.0551045,70.572739,33.134113,45.954094,74.599998,0.95508993,324.60617,346.68777,3.559,4.6001868,-171.83812,-778.48413,-189.01408,-10.34896,10.34896,-1.50887,31.70063,3.9013097,-2.8018293,20.174423,0.060711455,-12.409605,0.1322929,1.5527179,0.40118814,5.8791747,22.976254,3.8714294,-172.16505,-775.2132,-205.90585,-10.14658,10.14658,-1.3830301,0.54026037,14707.517,6.6646643,4.2835717,-160.68544,-763.81091,-182.45615,-10.33763,10.33763,-1.4683,714.07898,347.32864,366.75034,262.46686,451.61212,788.08868,832.15649,19.421696,44.067829,0.48640087,0.5135991,0.36755997,0.63244003,1.1036435,1.1653564,330.85519,1.4427799,0.0035961219,6.858387,4.3053923,0.4112815,229.5
mol218,O=C(Oc1ccccc1)c1ccccc1,67,9,0.44444445,0.80000001,5,2.9336774,7.487884,394,18,12,25,32.771408,1.3108563,10,3,0.11538462,12,26,1,3,0.11538462,13,0,8.0899992,7.2735028,4.6837397,4.0713673,0,198.22099,15,0,0,13,0,0,0,0,2,0,0,16,10.510225,8.8031187,7.3601732,5.9663267,0,0.59002918,5,72,1.7323105,1.0565864,-1.0565864,0.28276739,0.25927806,2.2085397,51.112381,0,0,0,14.708499,0,49.019615,73.529427,0,0,0,16.070677,0,0.85105586,0.67079747,0.077767938,0.14894414,0.32920253,0.071176194,175.86996,138.61972,16.070677,30.779177,68.029419,14.708499,1.058,-1.057,1.058,-1.057,0.28260869,0.25922421,0.85105586,0.67079747,0.077767938,0.14894414,0.32920253,0.071176194,175.86996,138.61972,16.070677,30.779177,68.029419,14.708499,0.28260869,0.25922421,11.484375,5.915,3.5,7.5647187,3.7664227,2.1670659,1.8994619,31.15193,13.80607,5.9804749,1,0,0,0,11,13.566921,0,0,0,160.29349,25.670774,0,2.9058001,10.999887,7.7454643,0,0,27.047791,0,0,176.43184,0,5.2434282,5.7842498,23.862217,10.999887,0,8.4290028,0,176.43184,7.7454643,0,26.299999,0.70764601,206.64914,280.11322,3.5009999,1.8006363,-105.87969,-573.48517,-18.164869,-9.5809298,9.5809298,-0.40158999,49.419666,6.7178211,-0.10160953,34.179279,0.033622295,-1.42846,0.58408874,2.6428936,0.071238101,5.2619643,34.280888,2.0708823,-106.08822,-568.36157,-24.38555,-9.2890596,9.2890596,-0.50313002,0.16511217,1968.7838,3.1515498,1.8120047,-98.886368,-561.80011,-20.280769,-9.6444902,9.6444902,-0.48569,419.9567,221.78394,198.17274,387.70483,32.251846,234.64742,209.4686,23.611191,25.178812,0.52811146,0.47188854,0.92320198,0.076798029,0.55874193,0.49878618,225.70947,0.99546009,0.075998783,3.3827536,1.1145623,0.93255335,199.125
mol219,O=C(O)c1cccc(c1)C(=O)O,67.5,6,0.5,1,3,2.4735358,6.8644905,197,15,6,18,27.548876,1.530493,6,4,0.22222222,6,18,2,4,0.22222222,10,0,6.0203247,4.309401,3.1768291,2.3213673,0,166.13199,12,0,0,8,0,0,0,0,4,0,0,12,9.1378279,5.1378284,5.6090608,3.2996597,0,0.65002245,4.5849624,56,2.4419808,1.3678089,-1.3678089,0.21293634,0.23942621,4.4170794,17.061544,0,0,20.648346,29.416998,0,36.764713,12.254904,0,0,0,27.133842,15.535081,0.43188849,0.56170517,0.26139966,0.56811154,0.43829486,0.30671185,70.498238,91.688538,42.668922,92.734268,71.543968,50.065342,1.369,-1.3660001,1.369,-1.3660001,0.21256392,0.23938507,0.43188849,0.56170517,0.26139966,0.56811154,0.43829486,0.30671185,70.498238,91.688538,42.668922,92.734268,71.543968,50.065342,0.21256392,0.23938507,10.083333,4.296875,2.7777777,6.8251495,2.7922201,1.7475294,1.58811,21.288757,8.4752417,4.1059151,4,0,0,4,6,0,0,0,0,67.651054,29.416998,54.267685,1.0829999,0,15.490929,0,50.770454,54.095581,0,0,70.572739,0,0,4.0360599,47.724434,0,50.770454,6.37115,0,70.572739,15.490929,0,74.599998,0.84275186,163.2325,197.13039,1.2970001,2.0820599,-103.5853,-455.64075,-144.51892,-10.91651,10.91651,-1.08919,36.714684,5.97435,-0.85339743,20.022367,0.032651421,-7.7387037,0.33558577,1.2156599,0.28319904,9.1340694,20.875765,3.0544231,-103.92377,-453.09476,-148.94536,-10.58029,10.58029,-1.06259,0.2359591,1095.7408,2.5681908,1.7473761,-96.067398,-445.20035,-151.15132,-10.89405,10.89405,-1.08719,329.57904,154.09303,175.48601,134.72704,194.85201,210.95337,239.71388,21.392971,28.760519,0.467545,0.53245497,0.40878519,0.59121478,0.64006913,0.72733355,165.56523,1.1155647,0.10441437,1.9788444,1.5367826,0.6394282,148.92188
mol223,Clc1cc(Cl)cc(c1)C=O,68,5,0.40000001,0.66666669,3,2.1999946,6.3309751,116,11,6,14,23.651484,1.6893917,4,1,0.071428575,6,14,1,1,0.071428575,7,0,6.4854364,3.809401,3.3903217,2.020726,1,175.01399,10,0,0,7,2,0,0,0,1,0,0,10,7.5604777,4.5604777,4.7195454,2.857738,0,0.72192812,4.321928,46,2.4008286,0.55382228,-0.55382228,0.27136159,0.53392363,11.248033,12.796158,4.2653861,18.504883,0,0,0,36.764713,59.163895,0,0,0,13.566921,0,0.91320503,0.70050246,0.086794972,0.086794972,0.29949757,0,142.74307,109.49553,13.566921,13.566921,46.814461,0,0.55400002,-0.55299997,0.55400002,-0.55299997,0.27075812,0.53526223,0.91320503,0.70050246,0.086794972,0.086794972,0.29949757,0,142.74307,109.49553,13.566921,13.566921,46.814461,0,0.27075812,0.53526223,8.1000004,3.4082839,2.2857144,7.6687832,3.2053838,2.1379428,2.4581394,20.149172,6.1708279,4.2488179,1,0,0,0,9,13.566921,0,0,0,139.89589,0,0,2.8585,0,0,20.14522,0,27.047791,0,0,59.930767,0,78.297287,4.2529502,23.862217,0,0,3.185575,7.0012131,52.929554,0,98.442505,17.07,0.93896759,156.30998,186.38982,3.128,2.0035491,-87.540047,-335.98227,-21.37179,-9.9648504,9.9648504,-0.90263999,19.065077,1.1965187,-0.64434618,16.457449,5.1075247e-05,-2.1267848,0.37558556,1.0353153,0.028631914,0.00015737393,17.101795,1.6548493,-85.957321,-331.88754,-22.775311,-10.16276,10.16276,-1.14328,0.41498744,1165.173,2.5802324,2.0062308,-78.820038,-325.42288,-22.97011,-9.6322899,9.6322899,-0.85170001,327.25186,111.46523,215.78664,294.30182,32.950043,61.75174,119.33001,104.3214,57.578266,0.34060994,0.65939009,0.89931291,0.10068711,0.1886979,0.36464271,168.47966,1.2201412,1.8555529e-07,1.8608834,1.5042351,0.0008015965,143.4375
mol227,N1c2ccccc2CCC1CCc1ccc(N(C)C)cc1,68.199997,13,0.46153846,0.85714287,7,3.4767766,8.4348459,1076,30,12,45,54.383667,1.2085259,24,6,0.12765957,12,47,0,6,0.12765957,35,0,12.971793,12.02458,7.82903,6.1723208,0,280.41501,21,0,0,19,0,0,0,2,0,0,0,23,14.656489,13.372033,10.220346,7.9158163,0,0.48250595,5.523562,108,1.3646655,1.1992,-1.1992,0.10672499,0.23746914,80.525856,34.123089,8.6190128,0,0,0,0,122.46442,61.274521,0,0,0,0.13689101,0,0.99955434,0.59866369,0.0004456903,0.0004456903,0.40133631,0,307.0069,183.87584,0.13689101,0.13689101,123.26795,0,1.193,-1.197,1.193,-1.197,0.10729254,0.23809524,0.99955434,0.59866369,0.0004456903,0.0004456903,0.40133631,0,307.0069,183.87584,0.13689101,0.13689101,123.26795,0,0.10729254,0.23809524,15.879017,7.5130072,4.260355,12.495752,5.8362045,3.2766898,3.4727507,51.643032,28.876968,8.8378859,0,0,0,1,17,0,0,0,5.6825762,268.61749,13.399102,0,4.11204,3.1243138,18.01075,3.9819686,0,6.37115,103.53119,0,141.14548,37.736813,5.513495,9.1263704,0,0,3.1243138,10.353119,23.524246,216.61909,0,65.794373,15.27,0.64442182,307.1438,435.142,4.2550001,2.7558129,-137.75412,-1002.6349,45.135712,-7.9450002,7.9450002,0.74154001,73.958275,16.334595,-0.65723509,49.698418,0.051893651,-0.38096976,0.78834331,5.1896944,1.5916979,1.8953338,50.355652,2.3492436,-138.02222,-994.6532,53.950642,-8.1410198,8.1410198,0.41040999,0.077274211,5319.2437,4.3553624,2.6632464,-127.73106,-983.60309,37.38158,-7.88832,7.88832,0.57630998,574.95459,378.61224,196.34235,573.59222,1.3623773,451.68442,235.02179,182.2699,216.66261,0.65850806,0.34149191,0.99763048,0.0023695389,0.78560013,0.40876582,341.87833,0.89459944,0.086448103,4.2262402,1.5735682,1.2426016,313.45312
mol236,Clc1cc(C)c(Cl)cc1C,69.5,5,0.40000001,0.66666669,3,2.1110144,6.3436699,111,13,6,18,25.058651,1.3921472,8,2,0.11111111,6,18,0,2,0.11111111,12,0,7.4224873,5.1547008,3.788594,2.6547005,0,175.058,10,0,0,8,2,0,0,0,0,0,0,10,7.7236147,5.7236147,4.6090608,3.4543605,0,0.72192812,4.321928,48,2.5164964,0.38224727,-0.38224727,0.16617978,0.21781638,34.631809,8.5307722,0,0,0,0,0,66.422241,59.163895,0,0,0,0,0,1,0.74421978,0,0,0.25578019,0,168.74872,125.58614,0,0,43.162582,0,0.384,-0.382,0.384,-0.382,0.16666667,0.21727748,1,0.74421978,0,0,0.25578019,0,168.74872,125.58614,0,0,43.162582,0,0.16666667,0.21727748,8.1000004,2.9387755,1.75,8.4487906,3.0808337,1.842157,2.6029317,23.774343,9.5856562,4.5754676,0,0,0,0,10,0,0,0,0,163.05435,0,0,3.6628399,0,0,0,0,6.37115,0,0,42.287582,0,144.94931,4.6616001,0,0,0,6.37115,7.0012131,35.286369,0,144.94931,0,0.83504033,168.74872,209.64018,3.756,0.0053851646,-81.618362,-352.49997,-4.6652002,-9.2892704,9.2892704,-0.12839,24.539827,2.1765351,-0.26645139,20.168255,2.6680202e-05,-0.41163406,0.24804728,2.107846,1.998817,-0.16088165,20.434706,0.029427879,-80.031586,-348.22336,-4.94835,-9.7123404,9.7123404,-0.64063001,0.000122875,1123.4641,2.5333116,0.01640122,-73.935326,-343.39963,-7.0496802,-9.0927801,9.0927801,-0.16018,348.97296,143.54442,205.42854,348.97296,0,55.121056,78.473701,61.884129,23.352648,0.41133392,0.58866608,1,0,0.15795222,0.22487044,182.91417,1.0639802,0.032794386,2.3180964,1.3582913,0.41978917,164.53125
mol241,S1CC(SC1C=Cc1ccccc1[N+](=O)[O-])C,69.5,9,0.44444445,0.80000001,5,3.0368116,7.8596973,557,21,6,30,52.081451,1.7360483,13,4,0.12903225,6,31,2,5,0.16129032,23,0,11.039109,7.3259091,7.3443913,3.7682905,0,267.37299,17,0,0,12,0,0,0,1,2,0,2,18,12.250712,8.2591486,8.1647034,4.9519253,0,0.54234898,5.1699252,84,1.769469,1.1241423,-1.1241423,0.24744478,0.22978766,49.155605,38.701347,0,0,0,6.6995511,0,12.254904,67.767296,39.521236,0,0,33.931049,0,0.83618742,0.61877137,0.13680165,0.16381259,0.3812286,0.027010944,207.40039,153.47449,33.931049,40.6306,94.556503,6.6995511,1.127,-1.124,1.127,-1.124,0.24667259,0.22953737,0.83618742,0.61877137,0.13680165,0.16381259,0.3812286,0.027010944,207.40039,153.47449,33.931049,40.6306,94.556503,6.6995511,0.24667259,0.22953737,13.432098,6.25,3.7288942,12.515496,5.7963324,3.4453967,4.2672925,38.292309,20.027691,7.2717414,0,0,0,0,14,0,0,0,0,198.14705,40.6306,0,3.3466001,0,7.0856161,3.9170692,68.168571,3.185575,0,0,88.215919,17.643185,100.52184,7.5431399,7.0856161,0,50.935009,7.102644,2.7567475,88.215919,34.876747,97.765099,45.82,0.82442367,248.03099,324.31506,4.243,4.9614449,-127.84503,-771.32129,45.010262,-8.9032202,8.9032202,-0.90930003,43.754658,5.0516229,-0.20115963,23.723129,0.029220464,-4.3516288,0.50845152,2.150285,0.19733933,12.291947,23.924288,4.8514371,-131.10744,-770.59698,41.967869,-9.8571901,9.8571901,-0.85285997,1.1417543,2815.5439,3.2450573,4.9778614,-118.82573,-749.75171,42.5354,-9.4264297,9.4264297,-0.90882999,467.19632,253.52687,213.66945,393.55621,73.640114,285.72479,240.16446,39.857426,45.560326,0.54265594,0.45734403,0.84237868,0.15762135,0.61157328,0.51405472,273.7822,1.1060611,0.11675934,3.2798698,1.4150707,1.1207336,241.73438
mol242,O=C(OC)CC(C)CCC1C(O)(C)CCC2C(C)(C)CCCC21C,69.800003,11,0.45454547,0.83333331,6,3.2558177,8.886817,1297,43,0,62,72.745369,1.1733124,38,13,0.20634921,0,63,1,13,0.20634921,62,0,16.652615,15.388906,9.8193607,8.7792578,1,338.53198,24,0,0,21,0,0,0,0,3,0,0,25,18.173363,15.466255,11.026658,8.8339529,0,0.42571631,5.643856,128,2.1188238,1.6877878,-1.6877878,0.15532866,0.23021512,178.72209,12.796158,0,0,10.324173,14.708499,0,70.955559,83.692024,0,0,0,13.566921,10.271297,0.87628776,0.45182076,0.060344309,0.12371227,0.54817921,0.063367963,346.16583,178.48579,23.838217,48.870888,216.55092,25.032671,1.693,-1.692,1.693,-1.692,0.15475488,0.22990544,0.87628776,0.45182076,0.060344309,0.12371227,0.54817921,0.063367963,346.16583,178.48579,23.838217,48.870888,216.55092,25.032671,0.15475488,0.22990544,20.313601,7.3188691,4.2332363,19.539797,7.0277467,4.0597348,5.7216978,64.704132,44.415867,9.8040199,2,0,0,1,20,13.566921,0,0,0,315.79425,17.212255,13.566921,4.9594002,25.385227,7.7454643,34.862103,0,13.232388,35.383869,0,0,150.94725,166.63008,9.7607803,34.862103,25.385227,13.232388,0,0,150.94725,7.7454643,202.01395,46.529999,0.65167588,395.03671,519.47906,5.6300001,1.9300244,-181.10577,-1576.5326,-200.49738,-10.29828,10.29828,1.13902,92.280228,15.429099,-2.473752,47.213005,1.3295364e-05,0.49126616,0.89553934,13.734434,0.16081142,15.008132,49.686756,2.1644328,-181.74069,-1548.3771,-121.61196,-10.94183,10.94183,0.94744003,0.25856951,5920.2666,4.1818724,1.9979415,-171.63602,-1558.0295,-188.39233,-10.58789,10.58789,1.02895,612.05481,476.00555,136.04927,541.30103,70.753769,805.87738,230.19537,339.95627,575.68201,0.77771717,0.22228283,0.88439959,0.11560038,1.3166752,0.37610254,404.93536,0.88864475,0.11178791,3.7204762,1.8173839,1.24393,380.95312
mol247,Clc1ccc(cc1[N+](=O)[O-])C=1Sc2[nH0][nH0]c([nH0]2N=1)c1ccc(OCCCC)cc1,70,17,0.47058824,0.8888889,9,3.8103967,9.3824511,2541,45,17,45,86.058235,1.9124053,16,8,0.16666667,17,48,2,8,0.16666667,29,0,16.982224,11.162772,10.157788,5.7665076,0,429.888,29,0,0,19,1,0,0,5,3,0,1,32,20.380104,12.68987,14.062881,7.473093,0,0.38828552,6,154,1.2746775,1.9447844,-1.9447844,0.14904717,0.17723957,46.529686,65.826317,13.195359,11.190562,13.166624,6.6995511,0,89.73645,69.285843,18.842079,9.4210396,0,33.931049,2.503756,0.85196745,0.58822918,0.095798291,0.14803258,0.41177082,0.052234281,324.02734,223.72021,36.434803,56.30098,156.60811,19.866175,1.943,-1.944,1.943,-1.944,0.14925373,0.17746913,0.85196745,0.58822918,0.095798291,0.14803258,0.41177082,0.052234281,324.02734,223.72021,36.434803,56.30098,156.60811,19.866175,0.14925373,0.17746913,22.203125,10.08,5.0868044,17.492928,7.8696871,3.9448099,4.7470298,57.094688,26.663313,11.185033,3,0,0,0,17,28.263119,0,0,0,256.05081,84.625671,0,4.7995,10.999887,43.310108,0,71.861267,3.185575,17.356087,0,132.51639,37.736813,112.69437,11.21004,7.0856161,62.76548,51.628086,8.4290028,11.770849,161.23911,22.048164,104.6942,98.120003,0.85195053,380.32831,504.59265,6.007,6.1611581,-225.8979,-1564.692,140.67159,-8.76229,8.76229,-1.8878599,78.052559,24.517931,-1.3018578,46.517067,0.021986181,-4.1441951,1.0750064,5.3546648,0.3663606,0.56590539,47.818924,6.7751727,-227.00836,-1558.6953,91.314621,-8.9525099,8.9525099,-2.0473299,1.1895192,13210.131,5.543396,6.4717307,-203.20293,-1526.5281,106.87924,-8.9928198,8.9928198,-2.1749699,692.70404,325.1236,367.58047,591.70966,100.99442,631.71515,714.57642,42.45686,82.861259,0.46935427,0.53064573,0.85420263,0.14579736,0.9119553,1.0315753,414.05002,1.1347369,0.0062038931,5.6041622,1.88466,0.44141069,378.84375
mol248,N#Cc1ccc(N2N=N2)cc1,70,7,0.42857143,0.75,4,2.545253,6.5664177,161,13,6,15,22.951874,1.530125,4,2,0.125,6,16,1,2,0.125,8,1,5.5982556,3.809401,3.1185808,2.0713673,0,144.13699,11,0,0,7,0,0,0,4,0,0,0,12,7.6817985,4.6902347,5.3981781,3.0412414,0,0.71860999,4.5849624,56,1.7758838,0.49477544,-0.49477544,0.20040408,0.38576925,0,46.269142,0,0,0,0,0,75.338623,0,1.0995896,17.742489,0,0,0,1,0.67056465,0,0,0.32943535,0,140.44984,94.180702,0,0,46.269142,0,0.495,-0.493,0.495,-0.493,0.2,0.38742393,1,0.67056465,0,0,0.32943535,0,140.44984,94.180702,0,0,46.269142,0,0.2,0.38742393,7.6388888,3.1640625,1.4512472,4.6059999,1.7968125,0.78019047,0.75237441,19.387173,5.6928282,3.9116585,3,0,0,0,6,44.061497,0,0,0,85.742027,7.7991409,0,1.660484,2.8792696,0,0,47.661102,3.185575,33.080971,0,70.572739,0,2.7567475,3.8492,0,64.140327,2.8792696,19.787321,2.7567475,70.572739,0,0,51.52,0.79776406,140.44984,180.67622,-1.966,2.5005548,-76.984138,-330.90811,141.51718,-9.2550497,9.2550497,-0.92153001,61.586842,37.727009,0.11948331,20.950686,0.00012781855,-1.2640823,-4.1047225,7.0130992,0.014165689,0.00064215652,20.831203,2.643364,-77.026733,-331.03101,129.63406,-9.2289801,9.2289801,-0.97236001,0.08745259,977.43073,2.6040857,2.2853694,-66.605469,-315.18283,136.21294,-9.4628696,9.4628696,-0.98313999,319.09317,116.354,202.73918,319.09317,0,57.595226,99.950417,86.385185,42.355186,0.36463955,0.63536042,1,0,0.18049659,0.31323269,159.54607,1.0710285,1.7614934e-06,2.1694572,1.3048632,0.0028793309,134.57812
mol249,O=C1c2ccc(OC)cc2CCC1C(=O)C(=O)OC,70.5,11,0.45454547,0.83333331,6,3.0919175,8.1931543,700,32,6,33,48.249428,1.4621038,14,6,0.17647059,6,34,3,6,0.17647059,25,0,10.764856,8.7236147,5.9143033,4.0771856,1,262.26099,19,0,0,14,0,0,0,0,5,0,0,20,13.991199,9.5769854,9.0789175,5.1161566,0,0.5023343,5.321928,96,1.9957674,1.6928895,-1.6928895,0.19491664,0.20550853,73.530785,46.846992,0,8.458519,8.458519,0,14.708499,56.375877,0,0,0,0,40.700764,5.0075121,0.72893077,0.40176776,0.17989188,0.27106923,0.59823227,0.091177337,185.21217,102.08415,45.708275,68.87529,152.00331,23.167019,1.692,-1.694,1.692,-1.694,0.19503546,0.20543094,0.72893077,0.40176776,0.17989188,0.27106923,0.59823227,0.091177337,185.21217,102.08415,45.708275,68.87529,152.00331,23.167019,0.19503546,0.20543094,15.39,6.6352043,3.1911356,11.532626,4.8856416,2.3176026,2.9654884,37.985104,22.010899,6.8614721,3,0,0,0,10,40.700764,0,0,0,156.98495,45.091568,0,1.1823699,10.999887,19.120686,58.724319,0,34.644161,89.636139,0,52.929554,18.868406,5.2434282,6.61585,82.58654,10.999887,4.4107962,11.614578,0,90.666367,19.120686,70.767738,69.669998,0.78224623,254.08746,335.26654,1.243,3.5030894,-155.53926,-930.83386,-163.07672,-9.4262304,9.4262304,-0.51652002,53.349312,11.237947,1.34128,36.61861,0.10302689,-3.3348665,0.92723215,2.3224182,2.2833893,2.1400766,35.277328,3.4548738,-156.04234,-921.76984,-163.79379,-9.31707,9.31707,-0.65722001,0.43062934,3530.8938,3.6692345,3.2865527,-144.94235,-913.61426,-166.32782,-9.4702997,9.4702997,-0.53566998,483.61096,329.52829,154.08266,376.12653,107.48442,557.56189,261.01602,175.44563,296.54584,0.6813913,0.3186087,0.77774608,0.22225389,1.152914,0.53972316,273.68964,1.0830239,0.031374328,3.8948903,1.3117456,0.68989414,242.15625
mol252,Clc1cccc2CC(=O)c21,71,5,0.40000001,0.66666669,3,2.0690141,6.3412924,108,12,6,15,22.993719,1.5329145,5,0,0,6,16,1,0,0,9,0,5.9812994,4.4391575,3.4721947,2.7011237,0,152.58,10,0,0,8,1,0,0,0,1,0,0,11,7.1378284,5.1378284,4.7876935,3.6329932,0,0.76016748,4.4594316,54,2.0546129,0.56267822,-0.56267822,0.30055869,0.5183301,19.440624,17.315905,0,8.458519,0,0,0,14.463444,54.091755,0,0,0,13.566921,0,0.8934567,0.64491868,0.10654329,0.10654329,0.35508132,0,113.77025,82.122116,13.566921,13.566921,45.21505,0,0.56199998,-0.56300002,0.56199998,-0.56300002,0.30071175,0.51865011,0.8934567,0.64491868,0.10654329,0.10654329,0.35508132,0,113.77025,82.122116,13.566921,13.566921,45.21505,0,0.30071175,0.51865011,6.6942148,2.25,0.92561984,5.4361062,1.7799941,0.71667606,0.96762365,20.395966,6.8440351,4.0366731,1,0,0,0,8,13.566921,0,0,0,101.75275,8.458519,0,2.1050701,0,5.6876111,0,0,30.233366,18.868406,0,56.430161,0,39.148643,3.98265,23.862217,0,0,6.37115,3.5006065,71.797958,5.6876111,39.148643,17.07,0.8431372,127.33717,180.96698,2.1289999,3.6830156,-77.404808,-321.52661,28.23263,-9.9013205,9.9013205,-0.62655002,32.602802,19.308266,0.045757409,14.315904,3.3573175e-05,-2.4665236,-3.3763971,2.6567426,0.0097800903,-0.30174658,14.270146,3.9877646,-76.695526,-319.74585,6.8408599,-9.9207296,9.9207296,-0.78113002,0.76698291,718.87903,2.1705966,3.1591818,-70.83403,-312.58252,15.84011,-9.6103001,9.6103001,-0.62835997,317.06982,154.65222,162.4176,282.91394,34.155865,86.914551,91.441109,7.765379,4.5265603,0.48775446,0.51224554,0.89227653,0.10772348,0.27411801,0.28839424,154.31087,1.1060278,0.030890735,1.8573506,1.4608061,0.32644349,137.95312
mol254,[nH0]1[nH0](CN(C[nH0]2[nH0]c(C)cc2C)Cc2ccccc2)c(C)cc1C,71,10,0.5,1,5,3.1892862,8.9080429,1366,31,16,49,66.704117,1.3613085,25,10,0.19607843,16,51,0,10,0.19607843,35,0,14.89884,12.662772,8.2945032,5.4189377,0,323.444,24,0,0,19,0,0,0,5,0,0,0,26,17.104084,13.957819,11.50804,7.1671391,0,0.43739632,5.7004399,124,1.5911101,1.5737214,-1.5737214,0.060938578,0.16525115,86.306831,95.68502,0,0,0,0,0,101.70906,61.274521,0,18.842079,0,0,0,1,0.4997716,0,0,0.5002284,0,363.8175,181.82565,0,0,181.99185,0,1.571,-1.573,1.571,-1.573,0.061107576,0.16528925,1,0.4997716,0,0,0.5002284,0,363.8175,181.82565,0,0,181.99185,0,0.061107576,0.16528925,18.781065,8.5895061,5.25,13.872889,6.2545524,3.7835665,3.6153626,55.609825,33.270176,9.7286329,3,0,0,0,15,18.842079,0,0,0,300.38235,26.798204,0,4.2298799,0,40.003471,0,0,14.212565,0,0,123.50229,0,187.76514,9.6001997,0,40.003471,0,14.212565,0,177.96336,0,133.30406,38.880001,0.67688471,363.8175,477.84207,2.471,2.9248857,-165.0985,-1323.5814,160.47144,-9.1653996,9.1653996,0.30138999,43.005669,9.0864115,-4.2463202,28.293051,0.084750295,1.2119954,1.6976405,3.4480643,0.59723765,0.39575246,32.539371,2.4491415,-165.54031,-1313.9761,99.626389,-9.4111795,9.4111795,0.065470003,0.52212286,4359.3516,3.6712284,3.0860631,-149.41982,-1296.0469,100.06696,-9.1391602,9.1391602,0.1224,607.48944,396.35419,211.13525,606.79822,0.69125819,622.67242,332.11575,185.21895,290.55667,0.65244621,0.34755379,0.99886209,0.0011378933,1.0249931,0.54670209,391.05069,0.92931157,0.17234468,2.9811354,2.5340269,1.237601,348.04688
mol255,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1CCC(=O)OC)CCC(=O)OC,71,12,0.5,1,6,3.3269989,8.9017525,1387,35,6,40,69.574158,1.7393539,16,12,0.30000001,6,40,4,12,0.30000001,30,0,13.143541,8.9831276,6.8794174,4.0689139,1,340.28799,24,0,0,14,0,0,0,2,8,0,0,24,18.275656,9.7067423,11.294131,4.932653,0,0.41381684,5.5849624,112,2.7782686,2.2673037,-2.2673037,0.12381723,0.14048162,105.93811,54.434059,0,0,0,42.816101,0,29.65753,0,0,0,0,94.995941,5.0075121,0.5709182,0.38954866,0.30044669,0.4290818,0.61045134,0.12863511,190.02969,129.66098,100.00345,142.81955,203.18826,42.816101,2.267,-2.267,2.267,-2.267,0.12395236,0.1407146,0.5709182,0.38954866,0.30044669,0.4290818,0.61045134,0.12863511,190.02969,129.66098,100.00345,142.81955,203.18826,42.816101,0.12395236,0.1407146,22.041666,10.871094,7.0387812,16.701962,8.1306829,5.2151055,5.6582651,43.924686,25.751312,8.0617266,2,0,0,0,12,27.133842,0,0,0,178.64098,115.68571,0,1.7141401,0,29.662161,69.724205,101.87002,6.37115,108.50455,0,35.286369,37.736813,5.513495,8.0424805,83.895439,0,101.87002,6.37115,5.513495,110.75999,15.490929,70.767738,144.24001,0.8597737,332.84924,395.78787,2.0799999,6.4323049,-216.14206,-1391.6489,-153.00169,-11.2336,11.2336,-1.90219,50.51228,8.8831358,-10.920806,24.546528,0.056254748,0.55248952,1.2035543,3.1250563,0.39815965,12.697749,35.467335,6.7515941,-216.8645,-1372.0892,-117.17178,-11.21161,11.21161,-1.99884,1.379392,5842.8271,4.1436992,6.739953,-198.34709,-1364.0487,-168.12529,-11.39945,11.39945,-1.88515,584.31439,355.8685,228.44588,346.27667,238.0377,806.75385,517.88678,127.42262,288.8671,0.60903603,0.39096397,0.59262049,0.40737951,1.3806846,0.88631535,346.65796,1.1572577,0.048854493,3.5532084,2.3587041,0.78536749,294.04688
mol258,Brc1c(OC)c(C)c(C)c(OC)c1C,71.5,7,0.42857143,0.75,4,2.4110274,7.3563838,273,25,6,29,42.224342,1.4560118,15,7,0.24137931,6,29,0,7,0.24137931,23,0,10.780457,8,5.2067256,3,0,259.14301,14,0,1,11,0,0,0,0,2,0,0,14,10.878315,8.4641018,6.5401111,3.7320509,0,0.59167278,4.8073549,68,2.8464475,0.88374633,-0.88374633,0.10554998,0.39303559,88.383789,44.761562,0,0,0,0,0,106.4935,0,0,0,0,0,5.0075121,0.97953165,0.45576403,0.020468369,0.020468369,0.54423594,0,239.63885,111.50101,5.0075121,5.0075121,133.14536,0,0.88499999,-0.884,0.88499999,-0.884,0.10508475,0.39253393,0.97953165,0.45576403,0.020468369,0.020468369,0.54423594,0,239.63885,111.50101,5.0075121,5.0075121,133.14536,0,0.10508475,0.39253393,12.071428,4.6799998,2.0204082,12.069829,4.6793294,2.020102,4.0341935,34.015896,21.520105,6.1382108,0,0,0,0,10,0,0,0,0,212.04488,21.924551,0,3.46486,21.999775,0,0,0,9.5567245,70.767738,0,3.0551045,0,156.41899,6.2181001,0,21.999775,0,20.043581,3.0551045,0,0,216.69987,18.459999,0.86000824,244.64636,301.32617,3.4979999,1.5876375,-113.12642,-645.70618,-58.899719,-9.2502003,9.2502003,-0.10777,60.534061,4.7336712,0.46645519,33.303108,0.057077739,-1.9797915,0.913387,3.9677804,0.020710494,17.559034,32.836655,1.2684112,-113.2168,-641.2326,-59.954609,-9.22826,9.22826,-0.46281001,0.23310259,1900.4259,2.7080441,1.3504181,-107.33621,-637.5213,-61.246109,-9.3434696,9.3434696,-0.08653,421.40894,272.64258,148.76633,406.63998,14.768951,241.2887,131.50945,123.87625,109.77925,0.64697868,0.35302132,0.96495342,0.035046604,0.57257611,0.31207085,250.50282,1.1611812,0.082531437,2.4146883,1.9151028,0.69369859,223.17188
mol259,ON=C1CC(CC=C1C)C(=C)C,71.5,6,0.5,1,3,2.457655,6.8668957,195,16,0,27,36.559322,1.354049,15,4,0.14814815,0,27,3,6,0.22222222,24,0,7.6704483,6.776021,4.1828089,3.759202,0,165.23599,12,0,0,10,0,0,0,1,1,0,0,12,9.1378279,7.4307213,5.6470656,4.5317106,0,0.65002245,4.5849624,56,2.4623365,0.81292778,-0.81292778,0.30337545,0.32685769,46.919247,19.495708,0,0,10.324173,0,0,57.106522,36.764713,10.885262,0,0,11.166143,0,0.88845575,0.60168988,0.057957236,0.11154427,0.3983101,0.053587034,171.17145,115.92264,11.166143,21.490316,76.739128,10.324173,0.81,-0.81300002,0.81,-0.81300002,0.30493826,0.32718328,0.88845575,0.60168988,0.057957236,0.11154427,0.3983101,0.053587034,171.17145,115.92264,11.166143,21.490316,76.739128,10.324173,0.30493826,0.32718328,10.083333,4.296875,2.4930749,8.0459042,3.3511446,1.9095519,2.2469158,29.503895,16.398106,4.9802604,2,0,0,1,9,10.885262,0,0,0,142.27646,6.6995511,16.965525,2.7490001,0,2.7567475,25.604103,0,4.4107962,25.771011,0,17.643185,37.736813,98.752823,5.13588,0,19.399862,30.014898,6.37115,0,55.379993,2.7567475,98.752823,32.59,0.66271377,192.66177,249.33238,1.2539999,0.72800684,-87.277473,-495.99225,9.6045303,-9.0541801,9.0541801,0.28402001,24.789431,8.3694792,-0.015468225,20.434679,0.022688443,-2.6975431,0.49885336,2.3409157,0.038306065,-6.8771853,20.450148,0.72894716,-87.561821,-490.79538,6.51965,-9.3254204,9.3254204,0.01439,0.14462359,972.12,2.4255352,0.9706549,-81.097008,-484.64755,15.79895,-9.2492104,9.2492104,0.0063299998,375.32608,252.55884,122.76724,331.5163,43.80978,204.57266,99.809769,129.7916,104.76289,0.67290509,0.32709488,0.88327539,0.11672458,0.54505312,0.26592815,210.69283,0.9066447,0.2723389,2.1811738,1.3934416,1.1382694,182.25
mol263,O=C(OCCCC)c1ccc(O)cc1,71.5,10,0.5,1,5,3.0235333,7.262784,350,16,6,28,38.494335,1.3747976,14,7,0.25,6,28,1,7,0.25,21,0,8.1944313,6.9307213,4.6990042,3.7784741,0,194.23,14,0,0,11,0,0,0,0,3,0,0,14,10.388906,7.6817985,6.736382,4.6734333,0,0.59167278,4.8073549,62,2.1520786,1.2339159,-1.2339159,0.23811293,0.29161802,32.066242,49.002129,0,0,10.324173,14.708499,0,57.720928,27.44899,0,0,0,13.566921,10.271297,0.77280891,0.50675726,0.11081915,0.22719109,0.49324274,0.11637194,166.2383,109.00814,23.838217,48.870888,106.10104,25.032671,1.235,-1.232,1.235,-1.232,0.23805667,0.29220778,0.77280891,0.50675726,0.11081915,0.22719109,0.49324274,0.11637194,166.2383,109.00814,23.838217,48.870888,106.10104,25.032671,0.23805667,0.29220778,12.071428,6.4775085,4.3878117,9.3661032,4.9183984,3.2767985,3.2904449,31.101103,18.178898,5.4898767,2,0,0,1,9,13.566921,0,0,0,148.52643,25.670774,13.566921,2.3491001,25.385227,7.7454643,10.999887,20.926258,27.047791,0,0,70.572739,37.736813,38.569443,5.32973,34.862103,25.385227,0,8.4290028,0,108.30955,28.671722,33.326015,46.529999,0.71571684,215.10918,271.37827,2.9360001,1.3036947,-111.14744,-595.00745,-124.80804,-9.5104599,9.5104599,-0.35687,25.773802,5.4184432,-0.77516699,24.289768,0.0071032215,-1.2937799,0.59176582,1.7237949,0.10195681,-6.2570739,25.064936,1.594403,-111.52713,-590.43866,-119.6921,-9.3008699,9.3008699,-0.48162001,0.19018495,1948.0593,3.1669626,1.4004121,-104.10087,-584.49561,-118.8594,-9.5036497,9.5036497,-0.39629,421.2243,279.65045,141.57387,342.03964,79.184662,345.36829,174.41901,138.07658,170.9493,0.66389912,0.33610088,0.81201309,0.18798693,0.81991541,0.4140763,232.69231,0.98797643,0.11291407,3.1793566,1.2659323,1.0683494,196.59375
mol268,Clc1cc(c(Cl)cc1C(Cl)Cl)C(Cl)Cl,72,7,0.42857143,0.75,4,2.5928702,7.3271637,291,21,6,18,27.548876,1.530493,4,2,0.11111111,6,18,0,2,0.11111111,12,0,11.112761,4.309401,5.9845591,2.2320509,0,312.83798,14,0,0,8,6,0,0,0,0,0,0,14,10.878315,4.878315,6.430428,2.9663265,0,0.59167278,4.8073549,68,2.642576,0.6355949,-0.6355949,0.21094665,0.15631743,13.456573,17.061544,6.5547252,0,0,0,0,24.509808,177.49168,0,0,0,0,0,1,0.84493172,0,0,0.15506826,0,239.07433,202.0015,0,0,37.072842,0,0.63599998,-0.634,0.63599998,-0.634,0.21069182,0.15615141,1,0.84493172,0,0,0.15506826,0,239.07433,202.0015,0,0,37.072842,0,0.21069182,0.15615141,12.071428,4.6799998,2.75,18.20701,7.2813678,4.3802891,9.4694242,29.827171,6.892828,6.3157439,0,0,0,0,14,0,0,0,0,236.22714,0,0,6.1894002,0,0,0,0,6.37115,0,0,42.287582,10.081718,234.89186,6.6258001,0,0,0,16.452868,7.0012131,35.286369,0,234.89186,0,1.1439828,239.07433,273.46393,5.7087202,0.014177447,-144.06075,-635.14764,-22.184719,-9.8890696,9.8890696,-1.10315,30.597954,4.0620198,0.30285966,21.656662,0.00011087657,-1.8265654,0.54303932,2.7515969,0.068857267,1.5845253,21.353802,0.010723805,-139.0732,-622.52185,-21.048929,-10.44037,10.44037,-1.79873,0.00091734063,3332.2793,3.2637055,0.030232433,-126.18117,-619.22253,-14.95345,-9.4807701,9.4807701,-1.08404,433.62305,63.588566,370.03448,433.62305,0,40.442326,234.60187,306.44592,194.15955,0.1466448,0.85335523,1,0,0.093266092,0.54102719,250.09491,1.3757734,0.081954286,2.4214642,1.3759818,0.69320852,227.39062
mol272,O=C1Cc2c1ccc(OC)c2C,72.5,7,0.42857143,0.75,4,2.4270782,6.8641462,186,17,6,22,29.668934,1.3485879,10,3,0.13043478,6,23,1,3,0.13043478,16,0,7.1783037,6.3618073,3.9342871,3.1177905,0,162.188,12,0,0,10,0,0,0,0,2,0,0,13,8.7151785,7.0080719,5.736382,4.0436769,0,0.68129086,4.7004399,64,2.0127058,0.79594964,-0.79594964,0.21074383,0.43676308,57.23444,29.78545,0,8.458519,0,0,0,47.674564,0,0,0,0,13.566921,2.503756,0.89906853,0.40035033,0.10093147,0.10093147,0.59964967,0,143.15297,63.745243,16.070677,16.070677,95.478409,0,0.79699999,-0.79699999,0.79699999,-0.79699999,0.21079047,0.4366374,0.89906853,0.40035033,0.10093147,0.10093147,0.59964967,0,143.15297,63.745243,16.070677,16.070677,95.478409,0,0.21079047,0.4366374,8.5917158,3.0470915,1.2345679,6.3585672,2.1864231,0.86442506,1.1585431,25.871929,13.80607,4.648396,1,0,0,0,8,13.566921,0,0,0,119.11798,19.420795,0,1.74239,10.999887,5.6876111,0,0,33.418941,54.252274,0,35.286369,0,38.569443,4.57655,23.862217,10.999887,0,14.800153,0,54.154774,5.6876111,68.709885,26.299999,0.7223419,159.22365,224.53079,1.789,3.5328817,-89.184525,-446.13486,-10.73607,-9.2454901,9.2454901,-0.29102999,46.349602,24.447517,-0.38851336,21.286112,0.00045588895,-3.0944676,-2.4710562,3.45452,0.024245132,-0.36794683,21.674623,3.2637687,-89.464203,-444.41794,-32.996681,-9.1611204,9.1611204,-0.43134001,0.36367369,1033.8099,2.5247071,3.2153416,-83.460915,-437.21622,-24.906349,-9.2971802,9.2971802,-0.33478999,357.93146,253.44022,104.49123,317.17804,40.753403,201.99185,83.27951,148.94899,118.71234,0.70806915,0.29193085,0.8861419,0.11385813,0.56433111,0.23266889,187.44798,0.97575033,0.040038217,2.3438158,1.6331601,0.46898702,166.21875
mol274,BrCCc1ccc(cc1)CCBr,72.5,9,0.44444445,0.80000001,5,2.8314564,6.8046589,224,13,6,24,31.800268,1.3250113,12,4,0.16666667,6,24,0,4,0.16666667,18,0,10.06575,6.1378284,6.3059344,3.5284741,1,292.01401,12,0,2,10,0,0,0,0,0,0,0,12,8.8115549,6.8115549,5.8637033,4.4494896,0,0.65002245,4.5849624,52,2.1362631,0.54527533,-0.54527533,0.11377261,0.16767018,51.613052,17.061544,0,0,0,0,0,21.819706,136.26932,0,0,0,0,0,1,0.69715339,0,0,0.30284661,0,226.76361,158.08902,0,0,68.674599,0,0.546,-0.54400003,0.546,-0.54400003,0.11355311,0.16727941,1,0.69715339,0,0,0.30284661,0,226.76361,158.08902,0,0,68.674599,0,0.11355311,0.16727941,10.083333,5.6122451,3.515625,12.312102,6.9821405,4.4380212,7.1637354,31.701515,15.698484,6.0404439,0,0,0,0,12,0,0,0,0,218.22208,0,0,3.5613401,0,0,0,37.475868,6.37115,37.736813,0,70.572739,0,91.908188,6.1437998,0,0,0,6.37115,0,108.30955,37.475868,91.908188,0,1.0261884,226.76361,284.56177,3.9460001,0.047095649,-93.354637,-447.76175,6.0853701,-9.43258,9.43258,0.088710003,25.012392,4.0145221,-0.077403694,22.622412,0.00071467349,-0.96045232,0.18746039,2.3089557,2.6659927,-4.1216731,22.699816,0.044068128,-92.992706,-444.89798,7.1619501,-9.5838804,9.5838804,-0.26604,0.0023468109,5998.5571,4.5323305,0.020322401,-90.078545,-442.28519,12.17012,-9.5619001,9.5619001,-0.33111,446.15176,184.42789,261.72388,446.15176,0,100.69763,142.37779,77.29599,41.680161,0.41337478,0.58662522,1,0,0.22570263,0.31912413,244.63239,1.291383,0.029171698,3.0049505,1.2410847,0.51323724,226.125
mol275,O=C1C=CC(=O)C2C3C=CC(C3)C12,72.5,5,0.40000001,0.66666669,3,2.1961002,7.1360421,207,19,0,23,30.768896,1.3377781,10,0,0,0,25,4,0,0,21,0,7.1424055,6.3259091,4.7127786,4.3045306,1,174.19899,13,0,0,11,0,0,0,0,2,0,0,15,8.9996357,6.9996357,6.2708569,5.1161566,0,0.67461002,4.9068904,76,1.9046139,0.84638721,-0.84638721,0.18962675,0.34539914,25.592316,17.061544,0,16.917038,0,0,0,33.211121,24.509808,0,0,0,27.133842,0,0.81212592,0.58753246,0.18787409,0.18787409,0.41246754,0,117.29182,84.854774,27.133842,27.133842,59.5709,0,0.84399998,-0.847,0.84399998,-0.847,0.18957347,0.34474617,0.81212592,0.58753246,0.18787409,0.18787409,0.41246754,0,117.29182,84.854774,27.133842,27.133842,59.5709,0,0.18957347,0.34474617,8.3199997,2.7448015,1.0380623,6.2501683,2.0076458,0.74215907,0.96524036,27.631929,12.84807,4.8090024,2,0,0,0,9,27.133842,0,0,0,87.876633,16.917038,0,1.1327,0,11.375222,47.724434,0,17.643185,0,0,70.572739,18.868406,0,4.6870999,47.724434,0,17.643185,0,0,89.441139,11.375222,0,34.139999,0.75253463,144.42567,231.48303,-0.146,1.0429046,-94.735306,-516.99939,-5.6202502,-10.07157,10.07157,-0.96157002,213.89203,147.24017,-1.6754972,49.379158,0.095237039,-6.4245696,1.3432783,21.26572,0.076573536,-5.1893425,51.006218,1.2924616,-94.641144,-514.87231,163.66911,-8.8956499,8.8956499,-0.93256998,0.11579302,910.71246,2.2864821,0.25053743,-88.569778,-505.39966,-5.8382301,-10.1636,10.1636,-0.91223001,348.45233,194.1618,154.29051,278.24515,70.207184,163.87256,130.68407,39.871288,33.188496,0.557212,0.44278803,0.79851711,0.20148289,0.47028691,0.37504146,182.69357,1.0322903,0.24063493,1.9032044,1.3527217,0.93360847,168.75
mol276,O=C1OC(Cc2ccccc12)C1CCCCC1,72.5,9,0.44444445,0.80000001,5,2.8853006,7.8777628,500,26,6,35,43.862896,1.2532256,18,1,0.027027028,6,37,1,1,0.027027028,30,0,10.023239,9.2067423,6.6329322,5.9889817,0,230.30699,17,0,0,15,0,0,0,0,2,0,0,19,11.664926,9.957819,8.3433371,6.9494896,0,0.56150466,5.2479277,90,1.6355618,1.0955303,-1.0955303,0.26868004,0.28068927,66.359871,26.231859,0,0,0,14.708499,0,31.86607,62.868652,0,0,0,13.566921,2.503756,0.85887951,0.50803548,0.073683001,0.14112051,0.49196452,0.067437507,187.32645,110.8054,16.070677,30.779177,107.30023,14.708499,1.1,-1.097,1.1,-1.097,0.26727274,0.28076571,0.85887951,0.50803548,0.073683001,0.14112051,0.49196452,0.067437507,187.32645,110.8054,16.070677,30.779177,107.30023,14.708499,0.26727274,0.28076571,12.055402,5.3254437,2.5599999,9.8168802,4.2766194,2.0330954,2.4695919,40.006275,22.551725,6.7738705,1,0,0,0,14,13.566921,0,0,0,173.16908,17.212255,0,3.3483701,0,7.7454643,17.468536,0,34.644161,18.868406,0,70.572739,94.342026,0,6.5924501,34.862103,0,4.4107962,12.839799,0,183.78317,7.7454643,0,26.299999,0.69206858,218.10562,332.78061,4.0190001,4.7467294,-121.86178,-791.95618,-84.07972,-9.9293098,9.9293098,-0.48376,46.50943,10.181462,1.1336532,35.382534,0.023061844,-1.7763745,0.4315255,3.2722147,0.037073698,-2.7813687,34.248878,4.5172625,-122.18533,-783.03271,-71.948441,-9.8434,9.8434,-0.65144002,0.75589764,2460.7766,3.2687564,4.4346647,-114.60162,-778.09412,-77.047188,-10.02162,10.02162,-0.57393003,454.39459,310.00089,141.32721,402.32776,52.066837,341.00098,155.03595,168.67368,185.96503,0.68222833,0.31102306,0.8854149,0.11458507,0.75045121,0.34119231,261.85764,0.96111423,0.046954852,3.2625618,1.4497547,0.70696676,239.625
mol283,BrC(c1ccccc1)C(=O)C(=O)Cc1ccccc1,73,11,0.45454547,0.83333331,6,3.2095311,8.1844721,760,26,12,32,45.894283,1.4341964,13,5,0.15151516,12,33,2,5,0.15151516,19,0,11.838417,9.0579596,6.8979659,5.3558245,1,317.18201,19,0,1,16,0,0,0,0,2,0,0,20,13.664926,10.664926,9.1815405,7.4494896,0,0.5023343,5.321928,92,1.7830285,1.316475,-1.316475,0.16413838,0.21922292,17.232086,46.919247,0,0,16.917038,0,0,4.4170794,166.17389,0,0,0,27.133842,0,0.8419944,0.70921683,0.097326063,0.1580056,0.2907832,0.060679529,234.74229,197.72481,27.133842,44.05088,81.068367,16.917038,1.317,-1.314,1.317,-1.314,0.16400911,0.21993911,0.8419944,0.70921683,0.097326063,0.1580056,0.2907832,0.060679529,234.74229,197.72481,27.133842,44.05088,81.068367,16.917038,0.16400911,0.21993911,15.39,7.6952662,4.5,12.166417,5.9978871,3.4687698,3.8406737,41.482307,17.41769,8.0398932,2,0,0,0,15,27.133842,0,0,0,224.18758,16.917038,0,3.5989699,0,11.375222,47.724434,0,6.37115,18.868406,0,176.43184,4.2803254,45.954094,7.8381,47.724434,0,0,10.651476,0,195.30025,11.375222,45.954094,34.139999,0.85056883,278.79318,372.90573,3.9449999,1.8527186,-139.64334,-839.49762,-6.4191599,-9.5721502,9.5721502,-0.76275998,47.658844,2.2167211,1.2096288,36.909641,0.04439871,-1.7933905,0.5882594,3.3871162,0.83297807,4.5127082,35.700012,2.1892765,-139.62555,-833.21729,-8.7139397,-9.4758196,9.4758196,-0.70188999,0.18794174,4251.0044,3.6609306,1.9534729,-131.64111,-827.52588,-13.96532,-9.67593,9.67593,-0.90303999,520.16949,246.22794,273.94156,475.30301,44.866493,324.2822,359.95923,27.713631,35.677029,0.47336096,0.52663904,0.91374642,0.086253606,0.62341636,0.69200367,303.7933,1.1802807,0.10576601,3.5593038,1.5082413,1.1575456,268.73438
mol284,Brc1ccc(OC)c2c1CC2=O,73.5,6,0.5,1,3,2.3230491,6.8814173,182,17,6,19,30.529814,1.6068323,7,2,0.1,6,20,1,2,0.1,13,0,8.1422653,5.3618073,4.4162674,2.6177905,0,227.05699,12,0,1,9,0,0,0,0,2,0,0,13,8.7151785,6.0080719,5.736382,3.4663265,0,0.68129086,4.7004399,64,2.0682592,0.77676481,-0.77676481,0.21919122,0.44698814,44.481949,31.99399,0,8.458519,0,0,0,70.343193,0,0,0,0,13.566921,2.503756,0.90621048,0.50431699,0.093789518,0.093789518,0.49568301,0,155.27765,86.413872,16.070677,16.070677,84.934456,0,0.77600002,-0.77700001,0.77600002,-0.77700001,0.21907216,0.44658944,0.90621048,0.50431699,0.093789518,0.093789518,0.49568301,0,155.27765,86.413872,16.070677,16.070677,84.934456,0,0.21907216,0.44658944,8.5917158,3.0470915,1.2345679,7.9249611,2.7883258,1.1226727,1.8414477,25.161551,11.816449,4.9341283,1,0,0,0,8,13.566921,0,0,0,133.37805,19.420795,0,2.2697699,10.999887,5.6876111,0,0,30.233366,54.252274,0,38.341473,0,51.197521,4.94525,23.862217,10.999887,0,11.614578,3.0551045,54.154774,5.6876111,81.337959,26.299999,0.99112934,171.34833,229.08917,2.289,3.5718794,-97.151001,-446.77625,2.3800399,-9.4300003,9.4300003,-0.56708997,44.642345,25.415117,0.56195801,19.608892,5.2329684e-05,-4.1111193,-2.886337,2.8003688,0.01572427,-0.29574823,19.046934,3.3938525,-97.140511,-446.14343,-23.467331,-9.3638296,9.3638296,-0.63818997,0.75011748,1651.8004,2.6971889,3.068604,-91.625145,-438.88754,-6.7049799,-9.5151596,9.5151596,-0.59838998,370.80554,201.23483,169.57071,327.48221,43.323334,156.15823,131.75644,31.664118,24.401785,0.54269642,0.45730361,0.88316429,0.11683572,0.42113239,0.35532489,196.66151,1.2906694,0.032929081,2.273175,1.5862236,0.41249883,175.92188
mol285,O=C(O)C1Cc2ccccc21,73.5,6,0.5,1,3,2.3752093,6.5962768,150,13,6,19,26.181297,1.3779631,8,2,0.1,6,20,1,2,0.1,13,0,5.9493198,5.0938582,3.5942333,3.1665022,0,148.161,11,0,0,9,0,0,0,0,2,0,0,12,7.8449349,5.8449349,5.2876935,4.1329932,0,0.71860999,4.5849624,58,1.9361223,0.91917419,-0.91917419,0.29090151,0.35989326,12.796158,17.061544,0,0,10.324173,14.708499,0,13.118393,49.019615,0,0,0,13.566921,7.7675405,0.66488737,0.60328674,0.15419212,0.3351126,0.39671326,0.18092048,91.995712,83.472473,21.334461,46.367134,54.890373,25.032671,0.91799998,-0.917,0.91799998,-0.917,0.29084969,0.36095965,0.66488737,0.60328674,0.15419212,0.3351126,0.39671326,0.18092048,91.995712,83.472473,21.334461,46.367134,54.890373,25.032671,0.29084969,0.36095965,7.6388888,2.8027682,1.2098299,5.4812407,1.9360536,0.80746067,0.96472508,22.778343,9.7036562,4.1615872,2,0,0,2,8,0,0,0,0,85.668091,14.708499,27.133842,1.41087,0,7.7454643,23.862217,25.385227,6.37115,18.868406,4.4107962,70.572739,0,0,4.0522799,23.862217,0,25.385227,10.781946,0,89.441139,7.7454643,0,37.299999,0.74842983,138.36284,197.96245,1.434,4.29423,-82.470543,-385.37036,-27.08741,-9.6722498,9.6722498,0.02788,25.488539,7.348217,-0.63737887,15.03271,0.0053498419,-4.5100112,-0.61324245,1.8791103,0.15180698,1.836393,15.67009,4.2471652,-82.707809,-384.17236,-43.03289,-9.5810299,9.5810299,-0.14481001,0.66974002,802.92651,2.3279355,4.1080761,-77.008789,-377.2493,-36.798512,-9.7378902,9.7378902,-0.048980001,329.53323,179.74141,149.79181,234.24141,95.291801,165.00262,137.35909,29.94961,27.643534,0.54544246,0.45455754,0.71082795,0.28917208,0.50071621,0.41682926,170.17348,0.99489075,0.10476464,2.0714519,1.4296327,0.67047441,148.92188
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mol297,O=C1CCC(c2ccccc2)c2ccccc12,74.5,8,0.5,1,4,2.7800088,7.8959751,482,27,12,31,36.277115,1.1702296,14,1,0.030303031,12,33,1,1,0.030303031,20,0,9.5959644,9.1877165,6.0313101,5.8271856,0,222.28699,17,0,0,16,0,0,0,0,1,0,0,19,11.664926,10.664926,8.3601732,7.7828231,0,0.56150466,5.2479277,90,1.712339,0.92815703,-0.92815703,0.17612563,0.31465626,32.236782,38.388474,0,8.458519,0,0,0,13.118393,110.29414,0,0,0,13.566921,0,0.93720853,0.63397855,0.062791437,0.062791437,0.36602145,0,202.49631,136.97945,13.566921,13.566921,79.083778,0,0.92900002,-0.926,0.92900002,-0.926,0.17545748,0.31533477,0.93720853,0.63397855,0.062791437,0.062791437,0.36602145,0,202.49631,136.97945,13.566921,13.566921,79.083778,0,0.17545748,0.31533477,12.055402,5.3254437,2.4197531,8.3852787,3.6115484,1.6079842,1.7814023,38.297104,16.262897,6.9670429,1,0,0,0,15,13.566921,0,0,0,182.7276,8.458519,0,3.7950001,0,5.6876111,0,0,33.418941,0,4.4107962,158.78867,37.736813,0,6.8291502,23.862217,0,0,13.967521,0,196.52547,5.6876111,0,17.07,0.67596638,216.06323,328.84329,3.714,3.1968749,-111.06257,-707.45245,7.1774802,-9.5493002,9.5493002,-0.32223001,46.642338,2.8316367,0.14026105,40.497429,0.10009868,-1.5349312,0.78622025,4.3327346,0.04648307,-1.9057829,40.357166,3.0050919,-111.221,-702.61725,12.03095,-9.4236803,9.4236803,-0.46022999,0.5200628,2016.9537,3.0122495,3.0151515,-104.27059,-694.53815,6.5404801,-9.6736298,9.6736298,-0.40413001,440.27097,265.48965,174.78133,409.78268,30.488279,246.63988,161.84752,90.708305,84.792358,0.60301417,0.39698583,0.93075109,0.069248892,0.56020015,0.36760888,251.80341,0.92928129,0.14782232,2.6245337,1.7397578,1.0090719,239.20312
mol301,O=Cc1ccc(N(C)C)cc1,74.5,7,0.42857143,0.75,4,2.5410447,6.5738969,162,13,6,22,31.524424,1.4329283,11,4,0.18181819,6,22,1,4,0.18181819,15,0,6.7422132,5.8867512,3.4637785,2.1100423,1,149.19299,11,0,0,9,0,0,0,1,1,0,0,11,8.2675848,6.6902347,5.236382,3.0412414,0,0.68403846,4.4594316,50,2.2785854,0.77869415,-0.77869415,0.19288667,0.37973827,34.500408,17.061544,4.2653861,18.504883,0,0,0,70.987183,24.509808,0,0,0,13.566921,0,0.92602396,0.59469038,0.073976047,0.073976047,0.40530965,0,169.82921,109.06391,13.566921,13.566921,74.332222,0,0.77399999,-0.778,0.77399999,-0.778,0.19379845,0.38046274,0.92602396,0.59469038,0.073976047,0.073976047,0.40530965,0,169.82921,109.06391,13.566921,13.566921,74.332222,0,0.19379845,0.38046274,9.090909,4.1326532,2.5,6.5231295,2.8546913,1.6685418,1.6928656,25.076723,14.963277,4.5602221,1,0,0,0,8,13.566921,0,0,0,155.29991,6.6995511,0,1.5651,3.1243138,0,20.14522,0,27.047791,65.794373,0,70.572739,0,2.7567475,4.6156502,23.862217,0,3.1243138,3.185575,2.7567475,70.572739,0,85.939598,20.309999,0.67435151,183.39613,221.2392,1.748,5.1210713,-79.368309,-392.00232,-0.97785997,-8.4081697,8.4081697,-0.1036,39.838799,8.8164148,0.17960174,26.026514,0.00021326133,-2.1168902,0.80707639,1.9178084,0.039621916,2.2707708,25.846912,4.5368023,-79.568062,-389.36011,1.15628,-8.6177902,8.6177902,-0.23395,0.51138484,1042.5703,2.6434948,4.1963363,-73.344879,-381.35562,-11.92073,-8.5754404,8.5754404,-0.31707999,350.25598,216.68352,133.57248,316.49564,33.760372,167.71304,103.91939,83.111031,63.793648,0.61864328,0.38135675,0.90361232,0.096387699,0.47882989,0.29669553,189.58904,0.91855234,0.022384703,2.5496016,1.4378556,0.38145909,162.42188
mol305,O=C(Nc1ccccc1)C1CCCCC1=CCc1ccccc1,74.800003,13,0.46153846,0.85714287,7,3.4407332,8.7435036,1308,31,12,46,57.803261,1.2565926,23,5,0.10416666,12,48,2,6,0.125,34,0,13.371985,12.463737,8.4151201,7.7109962,0,305.42099,23,0,0,21,0,0,0,1,1,0,0,25,15.907567,14.200459,11.3265,9.9326534,0,0.45137304,5.643856,114,1.4632884,1.5208176,-1.5208176,0.15277162,0.21412766,53.618797,46.919247,0,8.6190128,12.949531,0,0,61.523602,121.20399,0,0,0,13.566921,0.13689101,0.91632599,0.61666554,0.043020967,0.083673984,0.38333446,0.04065302,291.88464,196.4314,13.703812,26.653343,122.10659,12.949531,1.526,-1.52,1.526,-1.52,0.15203145,0.21447368,0.91632599,0.61666554,0.043020967,0.083673984,0.38333446,0.04065302,291.88464,196.4314,13.703812,26.653343,122.10659,12.949531,0.15203145,0.21447368,17.811199,9.4746094,5.5,13.203322,6.920228,3.972203,3.9726088,54.198238,26.761761,9.5906458,1,0,0,1,19,13.566921,0,0,5.6825762,259.56152,19.649082,0,4.9843702,0,23.269535,23.862217,0,7.5963712,22.05398,0,194.07503,75.473625,2.7567475,9.5258703,23.862217,0,4.4107962,6.37115,20.767498,288.41705,5.2587838,0,29.1,0.66198051,318.53799,461.37457,4.5159998,3.1060286,-153.18091,-1174.1177,8.7044001,-8.7577,8.7577,0.32170999,55.363678,12.004557,-1.0019745,46.247501,0.020241359,-3.3436677,0.28761563,5.5760899,0.1989056,-8.7723246,47.249474,2.5971563,-153.45639,-1161.1342,24.44063,-8.6882,8.6882,0.21636,0.51505965,4244.4604,3.7278788,3.0209055,-143.01523,-1154.3826,11.94873,-8.7424803,8.7424803,0.16315,583.71112,366.85416,216.85695,568.72589,14.9852,559.81946,329.62256,149.99722,230.1969,0.62848586,0.37151417,0.97432768,0.025672289,0.95906937,0.56470156,360.01138,0.93054098,0.20527801,2.9987307,2.4230254,1.3586534,328.21875
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mol323,O=C(OC1CC(C)CCC1C(C)C)c1ccc2ccccc2c1,75.5,11,0.45454547,0.83333331,6,3.3151894,8.7508335,1228,36,10,49,58.670685,1.1973609,26,7,0.13725491,11,51,1,7,0.13725491,39,0,14.28867,13.472174,8.741045,8.0970945,0,310.43698,23,0,0,21,0,0,0,0,2,0,0,25,16.396976,14.68987,11.041714,9.6478672,0,0.45137304,5.643856,120,1.5588717,1.3774499,-1.3774499,0.21350451,0.22347014,78.985489,39.028015,0,0,0,14.708499,0,46.329514,126.21886,0,0,0,13.566921,2.503756,0.90421647,0.58697462,0.050011277,0.095783517,0.41302535,0.045772236,290.56189,188.61905,16.070677,30.779177,132.722,14.708499,1.375,-1.376,1.375,-1.376,0.21381818,0.22383721,0.90421647,0.58697462,0.050011277,0.095783517,0.41302535,0.045772236,290.56189,188.61905,16.070677,30.779177,132.722,14.708499,0.21381818,0.22383721,17.811199,7.9200001,4.3456788,14.249318,6.2675462,3.4106786,3.8829679,55.90062,31.297382,9.463376,1,0,0,0,20,13.566921,0,0,0,268.02005,17.212255,0,5.4573998,0,7.7454643,17.468536,0,40.280178,0,0,128.64822,56.605217,99.978043,9.4494495,34.862103,0,13.232388,9.6542244,5.1459289,180.10751,7.7454643,99.978043,26.299999,0.66396213,321.34106,467.55225,6.6009998,1.9173095,-159.95163,-1242.4458,-78.823669,-8.98032,8.98032,-0.71187001,67.164642,10.297983,-0.54315114,50.479111,0.0053386437,1.3143777,0.63291407,6.5009313,0.076746717,-0.75163287,51.022263,1.9357071,-160.33847,-1224.2632,-49.898571,-8.8238497,8.8238497,-0.76666999,0.18522623,5070.4297,4.0414357,1.8810524,-150.77467,-1222.9338,-69.430168,-9.08008,9.08008,-0.80357999,578.07843,371.37924,206.69919,548.93085,29.147568,510.64645,284.41809,164.68007,226.22839,0.64243746,0.35756251,0.94957852,0.050421476,0.8833515,0.49200603,361.88049,0.92676407,0.11489643,3.9327147,1.5725064,1.3330477,334.96875
mol325,O=C(O)CCCCC(=O)c1cc(OC)ccc1OC,76,11,0.45454547,0.83333331,6,3.2801092,8.1787434,798,25,6,37,52.778515,1.4264463,18,11,0.2972973,6,37,2,11,0.2972973,29,0,11.140685,9.0604782,6.0517406,4.1951408,0,266.293,19,0,0,14,0,0,0,0,5,0,0,19,14.250712,9.8364992,9.0789175,5.1161566,0,0.48546076,5.2479277,86,2.3659844,1.7492648,-1.7492648,0.14839819,0.19887803,103.72957,55.305511,0,8.458519,10.324173,14.708499,0,54.167339,0,0,0,0,27.133842,12.775052,0.77340895,0.32824638,0.13924824,0.22659107,0.67175364,0.087342821,221.66093,94.076233,39.908894,64.941566,192.52628,25.032671,1.752,-1.75,1.752,-1.75,0.14840183,0.19885714,0.77340895,0.32824638,0.13924824,0.22659107,0.67175364,0.087342821,221.66093,94.076233,39.908894,64.941566,192.52628,25.032671,0.14840183,0.19885714,17.052631,9.03125,5.8775511,13.4822,7.0399666,4.5311632,4.9954858,40.652275,25.425726,7.1438589,3,0,0,2,10,13.566921,0,0,0,184.18486,45.091568,27.133842,2.5315001,21.999775,13.433075,23.862217,25.385227,27.047791,70.767738,0,52.929554,75.473625,10.486856,6.9980302,47.724434,21.999775,25.385227,13.672431,0,128.40317,13.433075,70.767738,72.830002,0.74695235,286.60251,356.50601,2.145,7.2711072,-157.96025,-939.95837,-190.89391,-9.1261902,9.1261902,-0.38755,51.159779,11.90744,-1.2596992,31.922018,0.11353764,-3.6796679,1.1449603,2.4927588,0.86692119,3.5790648,33.181717,6.8362012,-158.54253,-932.65198,-186.69818,-9.0301504,9.0301504,-0.50550002,1.202041,4598.1045,4.1553683,6.8211761,-147.64769,-925.4325,-190.68652,-9.2173004,9.2173004,-0.4596,527.11206,380.23215,146.87991,386.64514,140.46693,666.16675,257.03986,233.35223,409.12689,0.72134972,0.27865025,0.73351598,0.26648399,1.2638048,0.48763797,304.47955,1.0213803,0.048480745,3.7297037,1.981419,0.82121897,260.71875
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mol333,S=C(N1CCCCC1)c1ccc(F)cc1,77,9,0.44444445,0.80000001,5,2.8773861,7.494626,378,20,6,29,44.558929,1.5365149,14,2,0.06666667,6,30,1,2,0.06666667,23,0,9.3948584,7.3449349,5.7287841,4.0713673,0,223.315,15,0,0,12,0,1,0,1,0,0,1,16,10.673362,8.0960121,7.2708569,4.9663267,0,0.59002918,5,74,1.8210903,0.8285889,-0.8285889,0.14897509,0.34224173,69.038513,17.061544,40.405357,0,0,0,0,52.796585,33.211121,0,0,11.908636,0,0,0.94693637,0.43630505,0.053063642,0.053063642,0.56369495,0,212.51312,97.916344,11.908636,11.908636,126.50541,0,0.82999998,-0.829,0.82999998,-0.829,0.14819278,0.34258142,0.94693637,0.43630505,0.053063642,0.053063642,0.56369495,0,212.51312,97.916344,11.908636,11.908636,126.50541,0,0.14819278,0.34258142,11.484375,5.3650794,2.9822485,10.058727,4.6513553,2.564023,3.1191144,35.0121,19.627897,6.3815589,1,0,0,0,12,31.384512,0,0,0,174.3965,8.6756124,0,3.0304,0,3.8376627,0,36.879158,3.185575,0,0,79.693756,56.605217,60.152142,6.4172001,0,18.084427,0,3.185575,9.1210184,127.17796,37.592506,45.192028,35.330002,0.75152898,224.42175,297.14755,2.789,4.9099641,-113.40691,-655.03503,-6.8681002,-8.3449297,8.3449297,-0.30498999,38.529179,4.5786495,-0.63392168,29.919485,0.0039546723,-1.0710043,0.86936855,3.4885628,0.047671944,-0.33084354,30.553408,4.033751,-114.79822,-654.27142,-4.7340498,-8.88307,8.88307,-0.53811997,0.47312841,2029.8947,3.0149341,5.6186376,-105.17765,-636.97351,1.46266,-8.5899601,8.5899601,-0.81463999,424.43472,312.61026,111.82447,388.5152,35.919548,259.46652,92.702484,200.7858,166.76404,0.73653316,0.26346681,0.91537088,0.084629141,0.61132252,0.21841399,244.17529,1.0399592,0.14823496,2.7025652,1.3172956,1.0405226,214.73438
mol335,O=C1CCC2(C)C=3CCC4(C)CCCC4C=3CCC2C1,77.5,9,0.44444445,0.80000001,5,2.871006,8.3704844,699,40,0,48,52.761639,1.0992008,28,2,0.039215688,0,51,2,2,0.039215688,49,0,13.134017,12.725768,8.7697678,8.5656443,0,272.43201,20,0,0,19,0,0,0,0,1,0,0,23,13.957819,12.957819,9.5284405,8.9510899,0,0.51481563,5.523562,120,1.6248987,0.94563454,-0.94563454,0.14137371,0.31449816,136.83344,0,8.458519,0,0,0,0,60.909191,50.613747,0,0,0,13.566921,0,0.94982308,0.46264154,0.0501769,0.0501769,0.53735846,0,256.81488,125.08986,13.566921,13.566921,145.29196,0,0.94599998,-0.94400001,0.94599998,-0.94400001,0.14164905,0.31461865,0.94982308,0.46264154,0.0501769,0.0501769,0.53735846,0,256.81488,125.08986,13.566921,13.566921,145.29196,0,0.14164905,0.31461865,13.648394,4.4967132,1.8888888,12.495752,4.0968533,1.7147754,2.5596633,52.912205,31.567797,8.1582804,1,0,0,0,18,13.566921,0,0,0,225.73601,8.458519,0,5.0524998,0,5.6876111,23.862217,0,8.8215923,6.37115,0,0,188.68405,66.652031,8.1396999,23.862217,0,8.8215923,6.37115,0,188.68405,5.6876111,66.652031,17.07,0.65215176,270.38181,417.74326,3.27,3.1057935,-136.17868,-1111.6787,-69.699799,-9.0861397,9.0861397,0.93734002,60.26207,15.780428,-1.7218617,37.73315,0.15976876,-3.3032892,0.04245808,8.4562988,0.013841406,-1.9100327,39.455013,2.7296393,-136.55112,-1095.4672,-35.862228,-9.5859499,9.5859499,0.50307,0.54642296,2977.4849,3.3059456,2.9624434,-129.15402,-1097.6104,-68.390411,-9.2314701,9.2314701,0.86317003,485.01328,381.24747,103.76581,449.05753,35.955757,360.66013,97.954918,277.48166,262.7052,0.78605574,0.21394426,0.92586643,0.074133553,0.74360871,0.20196338,307.08823,0.91597831,0.14799196,2.9411273,1.6040992,1.1314435,297.42188
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mol346,O=C(O)CC1CCC(OC)CC1,77.5,8,0.5,1,4,2.7511475,6.8165073,217,13,0,28,37.321724,1.3329188,16,5,0.17857143,0,28,1,5,0.17857143,27,0,7.4539447,6.1902347,4.4664764,3.3947949,0,172.224,12,0,0,9,0,0,0,0,3,0,0,12,8.9746914,6.2675848,5.7195454,3.4494898,0,0.65002245,4.5849624,54,2.174844,1.1556077,-1.1556077,0.22486268,0.32862771,80.618217,21.966473,0,0,10.324173,14.708499,0,34.805252,0,0,0,0,13.566921,10.271297,0.73762125,0.31484595,0.12798299,0.26237878,0.68515402,0.13439579,137.38994,58.643471,23.838217,48.870888,127.61736,25.032671,1.156,-1.154,1.156,-1.154,0.22491349,0.32928944,0.73762125,0.31484595,0.12798299,0.26237878,0.68515402,0.13439579,137.38994,58.643471,23.838217,48.870888,127.61736,25.032671,0.22491349,0.32928944,10.083333,4.8888888,3.515625,9.3023129,4.4745021,3.1975899,3.4686015,28.914688,20.365313,4.6283131,3,0,0,2,8,2.503756,0,0,0,125.36796,14.708499,27.133842,1.6663001,0,7.7454643,41.330753,25.385227,4.4107962,35.383869,0,0,94.342026,0,4.5007801,34.862103,0,29.796022,6.4686494,0,94.342026,7.7454643,35.383869,46.529999,0.71692777,186.26083,240.22502,1.625,4.7788525,-101.29017,-538.37585,-166.92268,-10.54558,10.54558,1.04619,15.278916,4.0097799,-0.88022667,13.061975,0.010905379,-5.5480466,0.21563374,1.5612274,0.051145487,-3.5806055,13.942202,4.6428766,-101.71588,-532.89264,-148.23187,-10.97182,10.97182,0.92205,0.8175661,1444.6088,2.8961983,4.6355004,-95.211357,-529.29309,-156.16545,-10.75241,10.75241,1.01464,378.42517,294.62354,83.80162,277.60602,100.81914,340.58481,96.707069,210.82191,243.87775,0.7785517,0.22144833,0.73358238,0.26641765,0.90000576,0.25555137,209.64546,0.98369795,0.10554035,2.5240693,1.2775861,0.81999379,175.07812
mol347,N#Cc1c(N)[nH0]([nH0]c1C)Cc1ccccc1,77.5,9,0.44444445,0.80000001,5,2.9147141,7.6899428,449,22,11,28,40.566837,1.4488156,12,5,0.1724138,11,29,0,5,0.1724138,17,1,9.0128489,7.0938582,4.9899602,3.5142369,0,212.256,16,0,0,12,0,0,0,4,0,0,0,17,11.543606,8.2591486,7.7195454,4.8770099,0,0.56510133,5.0874629,80,1.8656895,1.241634,-1.241634,0.10095953,0.23030752,12.796158,49.749577,50.936634,0,0,0,0,20.956217,61.274521,0,27.163528,0,6.6511192,0,0.97102261,0.50558323,0.028977407,0.028977407,0.49441677,0,222.87663,116.04539,6.6511192,6.6511192,113.48237,0,1.24,-1.2410001,1.24,-1.2410001,0.10080645,0.2304593,0.97102261,0.50558323,0.028977407,0.028977407,0.49441677,0,222.87663,116.04539,6.6511192,6.6511192,113.48237,0,0.10080645,0.2304593,12.456747,5.5576558,2.8311112,8.205308,3.5473795,1.7645372,1.8192087,33.521515,15.098484,6.2648497,2,0,0,1,10,27.163528,0,0,17.742489,153.46701,17.890114,0,1.960104,32.897186,18.439579,0,47.661102,9.1278973,0,0,88.215919,0,54.093513,6.1840401,0,49.498936,0,25.729645,2.3279202,139.55269,0,33.326015,67.629997,0.71259785,229.52776,297.86224,1.319,4.8260598,-109.56506,-648.41162,119.4017,-9.0003204,9.0003204,-0.12147,25.107023,4.1111302,-0.6672045,18.367325,0.010660063,-2.5650368,0.3110998,1.8997033,0.36606196,0.40710384,19.034531,4.290843,-109.75372,-645.29138,87.560303,-9.5185804,9.5185804,-0.26704001,0.23507519,2004.2421,3.0728765,4.6347899,-97.718788,-629.54852,98.613533,-9.2690201,9.2690201,-0.30502,442.86996,268.50751,174.36244,435.24258,7.6273837,332.94931,216.38379,94.145065,116.56552,0.60628974,0.39371026,0.98277736,0.017222626,0.75179929,0.48859441,250.48514,0.99040419,0.13508914,2.7611856,1.6733389,1.0148592,214.3125
mol349,Brc1cccc2cc(ccc12)C=O,78,7,0.42857143,0.75,4,2.5356405,7.097064,234,19,10,20,28.73333,1.4366665,7,1,0.047619049,11,21,1,1,0.047619049,9,0,8.413661,6.0414519,4.7384086,3.520726,1,235.08,13,0,1,11,0,0,0,0,1,0,0,14,9.2591486,7.2591486,6.3088617,5.0244045,0,0.64772749,4.8073549,66,1.9820845,0.67366415,-0.67366415,0.22298484,0.43894234,4.4607477,25.592316,4.2653861,18.504883,0,0,0,72.551735,49.019615,0,0,0,13.566921,0,0.9278208,0.71896744,0.072179213,0.072179213,0.28103256,0,174.39468,135.13828,13.566921,13.566921,52.823334,0,0.67299998,-0.67400002,0.67299998,-0.67400002,0.22288261,0.43916914,0.9278208,0.71896744,0.072179213,0.072179213,0.28103256,0,174.39468,135.13828,13.566921,13.566921,52.823334,0,0.22288261,0.43916914,9.5510206,4.0221605,1.92,7.7661924,3.2089069,1.5071923,1.9169991,27.879551,9.9004488,5.6678262,1,0,0,0,12,13.566921,0,0,0,169.41212,0,0,3.4881001,0,0,20.14522,0,27.047791,0,0,114.06014,0,45.954094,5.77595,23.862217,0,0,3.185575,8.2010336,105.85911,0,66.099312,17.07,0.92014045,187.96161,255.48273,3.888,3.4525685,-94.42556,-457.39014,16.686609,-9.1047096,9.1047096,-1.05282,38.276501,2.2718756,0.54398477,32.076756,8.8214656e-05,-2.0962553,0.26272404,3.6641636,0.029685594,0.0008962084,31.53277,3.2959652,-94.270172,-455.63187,12.56582,-9.0295095,9.0295095,-1.05992,0.59973508,1941.1919,2.8736005,3.1077726,-89.213081,-448.94989,15.87589,-9.2125902,9.2125902,-1.0844001,377.81375,156.37589,221.43785,344.65744,33.1563,105.24097,149.24911,65.061974,44.008148,0.41389677,0.58610326,0.9122417,0.087758318,0.27855253,0.3950336,204.22725,1.230081,1.7678412e-06,2.4469984,1.5877395,0.0032535337,191.10938
mol350,Cc1ccc(cc1)CCc1ccc(C)cc1,78,11,0.45454547,0.83333331,6,3.1719527,7.6433506,508,19,12,34,33.915085,0.99750257,18,5,0.14285715,12,35,0,5,0.14285715,23,0,10.033015,10.033015,5.8498411,5.8498411,0,210.31999,16,0,0,16,0,0,0,0,0,0,0,17,11.380469,11.380469,7.7371836,7.7371836,0,0.56510133,5.0874629,78,1.6123732,0.78930646,-0.78930646,0.078596964,0.07421755,42.653858,34.123089,0,0,0,0,0,59.31506,102.45631,0,0,0,0,0,1,0.67814928,0,0,0.32185072,0,238.54832,161.77138,0,0,76.776947,0,0.792,-0.79000002,0.792,-0.79000002,0.078282826,0.074683547,1,0.67814928,0,0,0.32185072,0,238.54832,161.77138,0,0,76.776947,0,0.078282826,0.074683547,12.456747,6.0743804,4.0767999,9.0254297,4.2972898,2.8326099,2.4240556,40.162273,19.677727,7.0146976,0,0,0,0,16,0,0,0,0,225.73601,0,0,4.0885801,0,0,0,0,12.7423,37.736813,0,141.14548,0,66.652031,6.9766002,0,0,0,12.7423,0,178.88228,0,66.652031,0,0.615762,238.54832,341.56055,5.3216,0.0065574385,-99.588356,-621.9032,19.700291,-9.0114002,9.0114002,0.35154,39.577888,1.0915984,-0.45109665,34.616993,0.031605154,-0.4555476,0.012884544,3.5350344,0.049656898,0.28977275,35.068089,0.0074833147,-99.761856,-619.70886,22.77265,-9.0768003,9.0768003,0.05099,0.001858408,3153.937,3.8724537,0.014866069,-94.248558,-611.98749,18.5249,-9.1819201,9.1819201,0.22869,489.23029,299.77591,189.45439,489.23029,0,237.42252,149.66898,110.3215,87.75354,0.61275005,0.38724992,1,0,0.48529807,0.30592746,276.02753,0.85365802,0.022533067,4.0836143,1.2714967,0.61299211,246.375
mol354,O=C1c2ccccc2CC2CCCC(O)=C12,78.5,7,0.42857143,0.75,4,2.5904255,7.7323394,385,28,6,30,38.60078,1.2866926,14,1,0.03125,6,32,2,1,0.03125,24,0,9.0706406,8.2151785,5.8173599,5.3896289,0,214.26399,16,0,0,14,0,0,0,0,2,0,0,18,11.120955,9.1209555,7.7708569,6.6161566,0,0.58587331,5.1699252,88,1.8084176,1.0416737,-1.0416737,0.2082153,0.34915867,42.805553,25.520063,0,8.458519,10.324173,0,0,37.013794,49.019615,0,0,0,13.566921,7.7675405,0.83721071,0.55208749,0.10970218,0.16278927,0.44791248,0.053087082,162.81755,107.36787,21.334461,31.658634,87.108307,10.324173,1.041,-1.0420001,1.041,-1.0420001,0.20845342,0.34932822,0.83721071,0.55208749,0.10970218,0.16278927,0.44791248,0.053087082,162.81755,107.36787,21.334461,31.658634,87.108307,10.324173,0.20845342,0.34932822,11.111111,4.3491125,1.8612126,8.4428749,3.2387052,1.3650938,1.7089989,35.579102,16.262897,6.2261553,2,0,0,2,12,0,0,0,0,135.30211,16.917038,27.133842,3.03757,0,5.6876111,0,25.385227,34.644161,27.297409,0,70.572739,56.605217,0,6.1472301,23.862217,0,29.796022,14.800153,0,146.04636,5.6876111,0,37.299999,0.71347475,194.47618,300.31055,2.5020001,5.1857052,-113.8791,-701.2804,-55.56995,-9.6668701,9.6668701,-0.63462001,206.24953,119.30591,2.1213114,69.170692,0.10523564,-4.749784,0.18866022,23.123287,169.56924,-5.3671007,66.99395,2.4164796,-114.15363,-694.91351,-57.125751,-9.5328503,9.5328503,-0.45964,0.88310927,1785.1478,2.8864398,3.0474148,-106.75375,-688.12415,-53.85247,-9.6549301,9.6549301,-0.37709001,417.89944,273.79568,144.10376,351.39362,66.505814,285.0213,150.15611,129.69193,134.8652,0.65517122,0.34482878,0.84085691,0.15914311,0.68203324,0.35931158,232.70711,1.0017456,0.042891975,2.836935,1.6499872,0.58753997,213.89062
mol355,Brc1ccc2oc(CCC(=O)C)c(c2c1)c1oc(C)cc1,78.5,9,0.44444445,0.80000001,5,3.0269096,8.5168753,888,30,14,36,53.272186,1.4797829,15,6,0.15789473,15,38,1,6,0.15789473,22,0,13.489671,10.300965,7.6084256,5.6058245,1,347.20801,21,0,1,17,0,0,0,0,3,0,0,23,14.982763,11.568549,10.041714,7.2540202,0,0.48250595,5.523562,112,1.7238977,1.4132484,-1.4132484,0.0983878,0.32538679,64.517235,23.535469,42.292599,0,0,0,0,98.769875,43.624847,0,0,0,13.566921,5.0075121,0.93623924,0.55256152,0.063760765,0.063760765,0.44743848,0,272.74002,160.96916,18.574432,18.574432,130.34531,0,1.4170001,-1.4119999,1.4170001,-1.4119999,0.098094568,0.32577905,0.93623924,0.55256152,0.063760765,0.063760765,0.44743848,0,272.74002,160.96916,18.574432,18.574432,130.34531,0,0.098094568,0.32577905,15.879017,6.6299357,3.5045972,12.776382,5.2724533,2.7620611,3.2077563,45.377895,22.478106,8.6020842,1,0,0,0,13,13.566921,0,0,0,219.77049,47.30011,0,5.3585901,0,5.6876111,23.862217,0,10.897642,37.883099,0,107.3146,18.868406,112.60612,8.6078997,42.876907,0,0,10.897642,19.098675,125.95274,5.6876111,112.60612,43.349998,0.86031419,291.31445,403.58279,3.767,2.9882572,-160.23795,-1035.8256,-22.657909,-8.6201496,8.6201496,-0.67866999,20.72448,4.1214037,-5.3101234,13.791006,0.049413543,-4.0798326,-0.022243096,1.5905573,0.078593999,1.1943429,19.10113,2.4975967,-160.39038,-1029.7495,-58.436352,-8.67556,8.67556,-0.75883001,1.2998019,5476.543,3.971535,2.5789897,-150.82928,-1021.0215,-43.02335,-8.7010498,8.7010498,-0.74769998,531.84796,275.23477,256.61316,488.29736,43.550575,390.00766,362.3378,18.621597,27.669868,0.51750648,0.48249349,0.9181146,0.08188539,0.73330671,0.68128079,330.55276,1.1624457,0.041451309,3.1059995,2.1477814,0.63236892,298.6875
mol358,O=C1CCCC2Cc3ccccc3C(=O)C12,78.5,7,0.42857143,0.75,4,2.5904255,7.7323394,385,28,6,30,38.60078,1.2866926,14,0,0,6,32,2,0,0,24,0,9.109025,8.2925291,5.9198856,5.5116372,0,214.26399,16,0,0,14,0,0,0,0,2,0,0,18,11.120955,9.1209555,7.7708569,6.6161566,0,0.58587331,5.1699252,88,1.8063906,0.99402553,-0.99402553,0.17487688,0.29843009,53.563713,17.061544,8.458519,8.458519,0,0,0,28.312479,49.019615,0,0,0,27.133842,0,0.85868394,0.54407007,0.14131603,0.14131603,0.45592991,0,164.87439,104.46593,27.133842,27.133842,87.542297,0,0.99400002,-0.99299997,0.99400002,-0.99299997,0.1750503,0.29909366,0.85868394,0.54407007,0.14131603,0.14131603,0.45592991,0,164.87439,104.46593,27.133842,27.133842,87.542297,0,0.1750503,0.29909366,11.111111,4.3491125,1.8612126,8.3705997,3.2088478,1.3518279,1.6787488,35.579102,17.220898,6.2228727,2,0,0,0,12,27.133842,0,0,0,135.30211,16.917038,0,2.4107699,0,11.375222,23.862217,0,39.054958,18.868406,0,70.572739,56.605217,0,6.0314498,47.724434,0,8.8215923,6.37115,0,146.04636,11.375222,0,34.139999,0.71691644,192.00824,298.86887,1.946,5.2954392,-113.88633,-701.61633,-59.41346,-9.7795801,9.7795801,-0.44775,39.348194,3.6398015,0.36511776,32.084755,0.010619365,-3.9577777,0.59907281,3.0854013,0.55418909,-0.071456529,31.719639,4.7195249,-114.14545,-696.11548,-52.780239,-9.6874704,9.6874704,-0.57464999,0.98999196,1726.3049,2.838469,4.9731946,-106.76417,-689.11078,-59.39233,-9.8531904,9.8531904,-0.52993,410.09164,259.29358,150.79805,352.97321,57.118416,257.73782,149.74246,108.49552,107.99535,0.63228208,0.36771795,0.86071789,0.13928208,0.62848836,0.36514392,229.86914,0.99196291,0.064396217,2.747041,1.493122,0.6971004,216
mol359,Cl.N(CCC(C)CCCC(=C)C)c1ccccc1,78.5,12,1,0,0,3.413789,7.812614,674,17,6,44,54.003559,1.2273536,26,10,0.23255815,6,43,1,11,0.25581396,36,0,12.431487,10.706742,6.6151905,6.0116372,0,267.84399,18,0,0,16,1,0,0,1,0,0,0,17,12.510225,11.803119,8.1815405,7.2732921,0,0.48445687,5.0874629,74,1.3457611e-07,1.2010565,-1.2010565,0.12105981,0.23984979,92.403435,29.857702,16.592377,0,0,0,0,69.361427,88.723511,36.07946,0,0,0.13689101,0,0.99958909,0.58321625,0.00041089309,0.00041089309,0.41678378,0,333.01791,194.30128,0.13689101,0.13689101,138.85352,0,1.2,-1.2,1.2,-1.2,0.12083333,0.23999999,0.99958909,0.58321625,0.00041089309,0.00041089309,0.41678378,0,333.01791,194.30128,0.13689101,0.13689101,138.85352,0,0.12083333,0.23999999,18,10.88,9.6000004,16.23963,9.7530622,8.5648155,8.7992287,48.776619,29.503382,8.3675165,0,0,0,1,16,0,0,0,5.6825762,296.38708,6.6995511,0,5.6731,0,18.01075,0,18.439579,4.4107962,3.185575,0,88.215919,75.473625,154.01106,8.4342699,0,0,4.4107962,3.185575,20.767498,163.68954,18.439579,151.25432,12.03,0.64971858,333.15482,412.24615,5.5669999,2.6512136,-129.59486,-816.98859,-25.471001,-8.4182196,8.4182196,0.62545002,40.003151,10.929113,-0.49654311,29.878065,0.0035888171,1.711557,0.12637593,6.0463719,4.3205037,-6.9803653,30.374607,2.6913955,-129.07288,-809.31976,5.1592002,-8.4247303,8.4247303,0.40762001,0.16970293,8917.6826,5.770123,2.3492928,-120.4114,-803.37726,-20.76963,-8.5882702,8.5882702,0.38047999,667.95435,394.41745,273.5369,666.06378,1.8905414,473.30093,328.24426,120.88056,145.05667,0.59048563,0.40951434,0.99716967,0.0028303454,0.70858276,0.49141723,367.7045,0.90958375,0.042733438,4.7537465,1.549335,0.98269773,294.46875
mol363,O=C(O)C(C)(C)c1ccccc1,79,6,0.5,1,3,2.3822954,6.878418,188,17,6,24,31.800268,1.3250113,12,5,0.20833333,6,24,1,5,0.20833333,17,0,7.2422132,6.3867512,3.8384144,3.4106836,0,164.20399,12,0,0,10,0,0,0,0,2,0,0,12,9.1902342,7.1902347,5.5485473,4.393847,0,0.65002245,4.5849624,58,2.5632811,1.0202121,-1.0202121,0.2642982,0.32406563,25.592316,21.326929,0,0,10.324173,14.708499,0,39.703896,61.274521,0,0,0,13.566921,7.7675405,0.76131994,0.62961936,0.10982155,0.23868006,0.37038064,0.12885851,147.89766,122.31287,21.334461,46.367134,71.95192,25.032671,1.0190001,-1.021,1.0190001,-1.021,0.26496565,0.32419196,0.76131994,0.62961936,0.10982155,0.23868006,0.37038064,0.12885851,147.89766,122.31287,21.334461,46.367134,71.95192,25.032671,0.26496565,0.32419196,10.083333,3.8062284,2.25,7.4624853,2.7311373,1.5754148,1.6984227,27.205517,14.076484,4.7999296,2,0,0,2,9,0,0,0,0,140.06792,14.708499,27.133842,2.0488,0,7.7454643,23.862217,25.385227,3.185575,0,0,88.215919,0,66.652031,4.7103801,23.862217,0,25.385227,3.185575,0,88.215919,7.7454643,66.652031,37.299999,0.69493246,194.2648,236.2877,3.0469999,4.3369765,-90.482811,-477.79932,-71.335289,-9.6682301,9.6682301,0.25867999,34.246964,2.5970194,0.51218522,26.7062,0.015636567,-2.2332854,0.38091472,4.8179784,0.23212914,-0.27078423,26.194014,4.0912457,-90.740524,-473.81216,-58.388969,-9.4900799,9.4900799,0.045899998,0.67567313,967.54272,2.4274104,4.1685233,-84.887428,-468.96811,-76.35688,-9.7249002,9.7249002,0.13786,353.83649,197.11771,156.71878,276.3678,77.468697,200.86295,160.00987,40.398933,40.853077,0.557087,0.442913,0.78106076,0.21893924,0.56767166,0.45221415,194.15681,0.94471914,0.16492006,2.2372515,1.3457161,0.90855569,173.8125
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mol366,OCC=1N=NC(C)C=1,79,5,0.40000001,0.66666669,3,2.0400712,5.6417408,63,6,0,15,25.342234,1.6894822,7,3,0.2,0,15,2,3,0.2,13,0,4.6260977,3.284457,2.394345,1.4309037,1,111.124,8,0,0,5,0,0,0,2,1,0,0,8,5.9831276,3.5689142,3.8256986,1.8020952,0,0.8112781,4,36,2.2734241,0.72684354,-0.72684354,0.28878093,0.53539777,23.761095,42.43652,0,0,10.324173,0,0,18.747677,0,0,18.842079,0,0,7.7675405,0.85156018,0.37214997,0.063731529,0.14843985,0.62785006,0.084708318,103.78737,45.357296,7.7675405,18.091713,76.52179,10.324173,0.77899998,-0.778,0.77899998,-0.778,0.26957637,0.5,0.85156018,0.47269964,0.063731529,0.14843985,0.52730036,0.084708318,103.78737,57.612202,7.7675405,18.091713,64.266884,10.324173,0.26957637,0.5,6.125,2.52,1.4876033,4.4656997,1.7413608,0.98008496,0.9720493,16.469551,8.9724493,2.9877169,3,0,0,1,3,18.842079,0,0,0,67.275421,13.399102,13.566921,0.01349,25.385227,5.513495,0,20.926258,0,33.326015,18.868406,0,0,33.326015,3.1929801,0,58.711243,0,0,18.868406,0,26.439754,33.326015,44.950001,0.76212025,121.87908,145.80901,-0.028000001,3.4564533,-63.673477,-254.27567,38.514278,-10.45895,9.5346098,-5.9236102,54.584301,28.212282,0.58521807,3.4723263,0.016055645,-2.4038804,-7.5132537,28.000275,36.237671,2.3966155,2.8871081,3.0384698,-63.907787,-254.44086,7.9686799,-10.5305,9.8408203,-6.1222501,0.67672265,472.87787,2.0628638,3.3513899,-57.080734,-245.20491,26.895901,-10.37816,9.5763998,-6.0387201,283.79395,189.21184,94.582108,235.5033,48.290649,137.55701,68.761192,94.62973,68.795815,0.6667226,0.3332774,0.82983905,0.17016095,0.48470733,0.24229267,137.7354,1.0170078,0.04993071,2.2553177,0.95827562,0.50395483,109.26562
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mol371,O=C(OCC1(C)CCC(C)C1(C)C)c1ccccc1C(=O)OCC1(C)CCC(C)C1(C)C,79.5,15,0.46666667,0.875,8,3.6924782,9.7044201,3100,60,6,74,90.416283,1.2218416,42,16,0.21052632,6,76,2,16,0.21052632,68,0,21.339735,19.706743,12.183958,10.790112,0,442.63998,32,0,0,28,0,0,0,0,4,0,0,34,23.949383,20.53517,14.750455,11.779258,0,0.35236704,6.0874629,176,1.5907454,2.1515479,-2.1515479,0.13691805,0.14447905,145.02312,68.442757,0,0,0,29.416998,0,59.31506,174.49123,0,0,0,27.133842,5.0075121,0.87901992,0.52266449,0.06316711,0.12098007,0.47733551,0.057812959,447.27216,265.94763,32.141354,61.558353,242.88287,29.416998,2.158,-2.152,2.158,-2.152,0.13670065,0.14451672,0.87901992,0.52266449,0.06316711,0.12098007,0.47733551,0.057812959,447.27216,265.94763,32.141354,61.558353,242.88287,29.416998,0.13670065,0.14451672,26.602076,9.5679016,4.8977294,23.239002,8.3202581,4.2453861,6.0423279,80.493309,51.662693,12.84948,2,0,0,0,26,27.133842,0,0,0,414.68665,34.424511,0,6.9250002,0,15.490929,21.999775,41.852516,62.917175,0,0,70.572739,75.473625,266.60812,12.7579,69.724205,0,8.8215923,6.37115,0,146.04636,57.343445,266.60812,52.599998,0.66843837,508.83051,662.20013,8.2200003,2.7244027,-236.20721,-2220.9827,-195.521,-10.24758,10.24758,-0.57331002,129.26775,21.637196,-2.2144599,60.616901,0.037942957,0.0074028275,0.72400409,11.488359,0.19053458,34.763344,62.83136,2.5696073,-236.94206,-2188.7954,-132.83119,-10.01949,10.01949,-0.62006998,0.22754608,11077.571,5.0026135,2.5880055,-222.98001,-2193.9402,-194.99091,-10.29021,10.29021,-0.57494003,748.98059,514.83899,234.14162,700.78131,48.19931,1111.0225,503.87277,280.69736,607.14978,0.68738627,0.31261373,0.93564677,0.06435322,1.4833796,0.67274475,515.63983,0.94100511,0.070693709,5.1540256,1.951565,1.3703672,470.39062
mol372,O=C1N2CCCCC2=Cc2cc(OC)ccc12,79.5,9,0.44444445,0.80000001,5,2.8192563,7.8853421,480,29,6,32,46.093674,1.4404273,15,2,0.05882353,6,34,2,2,0.05882353,26,0,9.9015388,8.6378279,5.9988756,4.4189377,0,229.27899,17,0,0,14,0,0,0,1,2,0,0,19,11.828063,9.5436058,8.2920246,5.5244045,0,0.56150466,5.2479277,92,1.7267348,1.1635165,-1.1635165,0.22279367,0.29900166,81.221161,38.316223,0,0,0,12.949531,0,77.332092,0,0,0,0,13.566921,2.503756,0.87152928,0.41348845,0.071143918,0.1284707,0.58651155,0.057326794,196.86948,93.402771,16.070677,29.020208,132.48691,12.949531,1.163,-1.164,1.163,-1.164,0.22269991,0.29896906,0.87152928,0.41348845,0.071143918,0.1284707,0.58651155,0.057326794,196.86948,93.402771,16.070677,29.020208,132.48691,12.949531,0.22269991,0.29896906,12.055402,4.9382715,2.1717451,9.0090914,3.6171353,1.5654026,1.9168884,37.345894,21.252106,6.6019197,1,0,0,0,11,13.566921,0,0,0,171.03447,30.611359,0,2.6758001,10.999887,8.3830976,0,18.439579,30.233366,38.140617,0,52.929554,74.248398,5.2434282,6.5858498,23.862217,14.124202,0,14.371325,0,109.53477,41.341545,35.383869,29.540001,0.7157082,225.88968,320.3526,2.5940001,2.1497762,-123.43808,-765.23505,-43.398849,-8.4205399,8.4205399,-0.20209,46.930607,9.3599405,-1.0163991,39.914696,0.0007674059,-1.4626937,1.0411307,3.43681,0.061099283,-6.8227396,40.931095,1.8716266,-123.74953,-760.84045,-49.177792,-8.5023499,8.5023499,-0.43961,0.17343979,2362.5125,3.2099993,2.1370094,-114.46272,-749.62189,-52.168091,-8.4410105,8.4410105,-0.35949999,439.48444,318.90524,120.57921,393.58032,45.904118,370.88678,140.3542,198.32602,230.53258,0.72563487,0.27436513,0.89555007,0.10444993,0.84391332,0.31936103,251.51501,1.0045769,0.03354368,3.4600451,1.4548844,0.63370496,228.23438
mol373,O=C1OC(C)(C)C2CCCCC12,79.5,5,0.40000001,0.66666669,3,2.144737,6.9010563,170,18,0,28,35.386658,1.2638092,16,2,0.068965517,0,29,1,2,0.068965517,28,0,7.7996244,6.9831276,4.8395524,4.22718,1,168.23599,12,0,0,10,0,0,0,0,2,0,0,13,8.7675848,7.0604777,5.6109905,4.2718382,0,0.68129086,4.7004399,66,2.1695154,0.83635861,-0.83635861,0.31820753,0.36898625,68.246178,0,0,0,0,14.708499,0,54.89798,17.402626,0,0,0,13.566921,2.503756,0.82034725,0.51580793,0.093801759,0.17965274,0.4841921,0.085850969,140.54678,88.371284,16.070677,30.779177,82.954674,14.708499,0.83999997,-0.83700001,0.83999997,-0.83700001,0.31666666,0.36917561,0.82034725,0.51580793,0.093801759,0.17965274,0.4841921,0.085850969,140.54678,88.371284,16.070677,30.779177,82.954674,14.708499,0.31666666,0.36917561,8.5917158,2.75,1.3313609,7.9262309,2.5169075,1.2109216,1.6624658,29.872688,20.365313,4.6821108,1,0,0,0,9,13.566921,0,0,0,126.46796,17.212255,0,2.1282001,0,7.7454643,34.862103,0,8.8215923,0,0,0,75.473625,66.652031,4.5619001,34.862103,0,8.8215923,0,0,75.473625,7.7454643,66.652031,26.299999,0.69451302,171.32596,242.2359,2.224,4.7972345,-92.924484,-543.0484,-110.15475,-10.8317,10.8317,1.28325,23.557238,8.24582,-1.2540814,10.719223,0.0039209165,-1.0492681,0.18087143,1.5043414,0.012525441,2.9030612,11.973305,4.3739009,-93.276833,-536.65253,-100.50853,-11.03095,11.03095,1.0510401,0.8107968,841.61841,2.2366507,4.4663167,-87.613808,-534.49243,-111.90085,-10.91346,10.91346,1.16915,349.73215,248.05331,101.67882,289.95062,59.781525,208.36479,85.105171,146.3745,123.25961,0.7092666,0.29073343,0.82906485,0.17093518,0.59578395,0.24334387,197.16031,0.95860964,0.33408266,1.8781644,1.3738265,1.0855769,175.5
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mol375,O(C)c1ccc2c(CC2C#N)c1C,80,8,0.5,1,4,2.6081016,7.0862556,240,19,6,24,33.931606,1.4138168,11,4,0.16,6,25,0,4,0.16,18,1,7.7946196,6.9391575,4.335815,3.4998355,0,173.215,13,0,0,11,0,0,0,1,1,0,0,14,9.4222851,7.7151785,6.2743869,4.4519253,0,0.64772749,4.8073549,68,1.971091,0.75323963,-0.75323963,0.10485676,0.46152878,46.324589,54.350342,0,0,0,0,0,46.329514,12.254904,0,17.742489,0,0,2.503756,0.98605192,0.43915436,0.013948067,0.013948067,0.56084561,0,177.00183,78.830666,2.503756,2.503756,100.67493,0,0.75400001,-0.75400001,0.75400001,-0.75400001,0.10477453,0.46153846,0.98605192,0.43915436,0.013948067,0.013948067,0.56084561,0,177.00183,78.830666,2.503756,2.503756,100.67493,0,0.10477453,0.46153846,9.5510206,3.6300001,1.4268727,6.9090858,2.547195,0.97550869,1.353753,28.596724,14.601277,5.1838603,1,0,0,0,10,17.742489,0,0,0,141.62602,10.962276,0,2.1668739,10.999887,0,0,47.661102,9.5567245,54.252274,4.4107962,35.286369,0,38.569443,4.9789,0,42.059242,0,35.812695,0,54.154774,0,68.709885,33.02,0.69625193,179.50558,248.78207,1.6670001,3.180752,-90.404175,-483.23792,44.189621,-9.0730104,9.0730104,0.18903001,39.890617,12.695243,-0.1786627,22.8622,0.0042409957,-2.6232827,0.016208779,2.3938787,0.018601531,1.9188482,23.040861,3.0781524,-90.61422,-481.03326,26.314541,-9.0519505,9.0519505,-0.099760003,0.42194045,1278.7755,2.7170923,3.4953701,-83.537949,-472.22449,39.326988,-9.2058496,9.2058496,0.034820002,389.53177,264.89059,124.64119,386.04666,3.4850974,199.72749,93.979454,140.24939,105.74804,0.68002307,0.31997696,0.9910531,0.0089468891,0.51273739,0.24126261,209.85178,0.9417057,0.069146529,2.4980454,1.6131246,0.65687925,183.9375
mol377,O(C)C1(OC)CCC2(C)C(CCC3C4CCCC4(C)CCC32)C1,80,10,0.5,1,5,3.0937304,8.7637157,1060,48,0,59,66.719971,1.130847,36,6,0.096774191,0,62,0,6,0.096774191,62,0,15.696965,14.880469,10.066445,8.8417006,0,320.517,23,0,0,21,0,0,0,0,2,0,0,26,16.294682,14.880469,10.963021,8.8417006,0,0.46357921,5.7004399,136,1.5855145,1.392408,-1.392408,0.12174069,0.25267079,195.35953,25.592316,0,1.1085443,0,0,0,60.909191,46.196667,0,0,0,0,5.0075121,0.98501527,0.33549425,0.014984756,0.014984756,0.66450572,0,329.16623,112.11337,5.0075121,5.0075121,222.06038,0,1.397,-1.39,1.397,-1.39,0.12168933,0.2532374,0.98501527,0.33549425,0.014984756,0.014984756,0.66450572,0,329.16623,112.11337,5.0075121,5.0075121,222.06038,0,0.12168933,0.2532374,16.467455,5.5,2.2892821,16.467455,5.5,2.2892821,3.9378698,62.568546,43.18745,9.3618345,2,0,0,0,21,5.0075121,0,0,0,298.16141,0,0,5.4082999,0,0,21.999775,0,17.643185,70.767738,0,0,188.68405,66.652031,9.3093004,21.999775,0,17.643185,0,0,188.68405,0,137.41977,18.459999,0.65060139,334.17377,492.64728,6.4590001,2.301934,-165.98724,-1491.2252,-139.41376,-10.13809,10.13809,2.7971001,108.83569,29.209963,-2.8308721,46.292938,0,-2.6970034,0.69092673,9.9742384,0.043042332,22.667627,49.12381,1.9314997,-166.53006,-1466.9569,-75.858589,-10.77751,10.77751,2.7860999,0.55860627,4263.2847,3.6470914,2.1720705,-157.52739,-1472.9027,-124.6696,-10.33333,10.33333,2.5995901,555.01111,471.95624,83.054909,542.26624,12.744884,659.32281,115.44632,388.90131,543.87653,0.85035449,0.14964548,0.97703671,0.022963293,1.1879452,0.20800722,368.36926,0.90987301,0.16712247,3.4172664,1.4533366,1.3969996,352.26562
mol379,S(C)C(Nc1ccccc1)=C(C#N)C#N,80,8,0.5,1,4,2.8367798,7.5170131,388,19,6,24,38.701141,1.6125475,9,6,0.25,6,24,1,7,0.29166666,15,2,9.0059233,6.3867512,5.4450145,2.6606836,0,215.28,15,0,0,11,0,0,0,3,0,0,1,15,11.096012,7.6817985,7.3123918,3.9663265,0,0.56650949,4.9068904,66,2.3850865,1.0284123,-1.0284123,0.14829537,0.24458382,19.495708,30.002542,49.218025,2.2085397,0,0,0,45.233547,36.764713,19.760618,35.484978,0,0.13689101,0,0.99942559,0.57648987,0.00057443476,0.00057443476,0.4235101,0,238.16867,137.38075,0.13689101,0.13689101,100.92482,0,1.027,-1.029,1.027,-1.029,0.14897761,0.24489796,0.99942559,0.57648987,0.00057443476,0.00057443476,0.4235101,0,238.16867,137.38075,0.13689101,0.13689101,100.92482,0,0.14897761,0.24489796,13.066667,7.3024693,4.1652894,9.375,5.1022377,2.8473656,3.1888986,31.561136,14.098863,6.3069782,2,0,0,1,10,35.484978,0,0,5.6825762,172.99515,15.375164,0,2.4922681,0,18.01075,0,95.322205,0,35.998657,0,88.215919,0,34.976288,6.18327,0,62.118713,0,37.510975,20.767498,88.215919,0,63.910713,59.610001,0.75329095,238.30556,285.78598,2.026,6.391923,-101.69172,-560.0401,111.89416,-9.02458,9.02458,-1.1123199,46.976765,8.6499214,-0.01159623,24.914707,0.043872207,-3.789331,-1.7395027,4.0822978,0.20136991,11.025466,24.926304,6.1614313,-103.25822,-558.38568,106.18935,-9.2924099,9.2924099,-1.0494,0.53944415,1939.5228,3.0015502,6.1885066,-91.567726,-539.53839,122.32321,-9.1561804,9.1561804,-1.4195,432.55145,207.84761,224.70384,432.09402,0.45740765,213.4595,231.22025,16.856226,17.760752,0.48051536,0.51948464,0.99894255,0.0010574642,0.49348927,0.53454971,242.78369,1.0064957,0.17548676,2.6271119,1.474944,1.1005272,213.89062
mol380,ON=C(C)c1ccc(OC)cc1,80,8,0.5,1,4,2.6851485,6.8286514,210,15,6,23,35.458851,1.5416893,11,5,0.2173913,6,23,1,6,0.26086956,16,0,7.1120768,5.809401,3.6073465,2.5713673,0,165.192,12,0,0,9,0,0,0,1,2,0,0,12,8.9746914,6.5604777,5.7743869,3.5436769,0,0.65002245,4.5849624,54,2.2865584,0.93798518,-0.93798518,0.26292777,0.3709141,37.793816,45.015774,0,0,10.324173,0,0,45.466026,24.509808,10.885262,0,0,11.166143,2.503756,0.87214398,0.50372267,0.072842129,0.12785605,0.4962773,0.055013914,163.67068,94.530991,13.6699,23.994072,93.133759,10.324173,0.93599999,-0.93800002,0.93599999,-0.93800002,0.2638889,0.37100214,0.87214398,0.50372267,0.072842129,0.12785605,0.4962773,0.055013914,163.67068,94.530991,13.6699,23.994072,93.133759,10.324173,0.2638889,0.37100214,10.083333,4.8888888,2.7777777,7.4624853,3.5079942,1.9449564,2.1815295,25.878723,13.941277,4.7510386,2,0,0,1,7,10.885262,0,0,0,130.5094,17.661827,16.965525,1.8934,10.999887,2.7567475,25.604103,0,3.185575,54.78373,0,70.572739,0,38.569443,4.78338,0,30.39975,25.604103,8.4290028,0,70.572739,2.7567475,68.709885,41.82,0.7192803,187.66475,229.66289,1.961,1.1462848,-93.220871,-458.78018,-18.648861,-8.8124599,8.8124599,0.026419999,41.78495,8.8518648,-0.50172281,26.430508,0.0059453729,-2.6029358,1.0510383,1.812209,0.068702735,3.6333869,26.93223,1.1205477,-93.521935,-456.35526,-29.59296,-8.7865105,8.7865105,-0.13606,0.25677139,1358.5687,2.8677831,0.91400057,-86.008766,-447.40286,-14.5027,-8.9604597,8.9604597,-0.147,373.22192,247.78331,125.43863,310.48914,62.732796,231.92517,117.66144,122.34468,114.26374,0.66390342,0.33609661,0.83191556,0.16808443,0.62141359,0.31525862,197.39786,0.98880357,0.030470164,2.9471955,1.3399814,0.51445377,167.0625
mol381,S1c2[nH0][nH0]c([nH0]2N=C1C=Cc1ccccc1)c1ccc(OCCCC)cc1,80,18,0.5,1,9,3.8382702,9.1633177,2217,37,17,47,74.388451,1.5827329,20,8,0.16,17,50,2,9,0.18000001,31,0,15.894021,12.472174,9.8354197,6.5998411,0,376.48401,27,0,0,21,0,0,0,4,1,0,1,30,18.47648,14.363597,13.330832,8.806426,0,0.41024774,5.9068904,140,1.1895621,1.6639444,-1.6639444,0.13134016,0.20715402,32.066242,78.859833,8.6756124,11.190562,13.166624,0,0,91.944992,100.97842,18.842079,9.4210396,0,0,2.503756,0.95737678,0.60843408,0.006810178,0.042623192,0.39156589,0.035813015,351.97876,223.69028,2.503756,15.670381,143.95888,13.166624,1.6619999,-1.665,1.6619999,-1.665,0.13176896,0.2072072,0.95737678,0.60843408,0.006810178,0.042623192,0.39156589,0.035813015,351.97876,223.69028,2.503756,15.670381,143.95888,13.166624,0.13176896,0.2072072,20.280001,10.15625,5.3314347,14.957877,7.3965216,3.8462341,4.0976391,58.397861,29.36014,11.036063,3,0,0,0,18,28.263119,0,0,0,281.15506,43.995075,0,4.8766999,10.999887,36.224491,0,20.926258,3.185575,17.356087,0,181.94534,55.379993,70.788986,11.0028,0,62.76548,0.69307917,8.4290028,5.513495,214.16866,39.691349,65.545555,52.299999,0.74156082,367.64914,507.69135,6.0890002,4.3418608,-186.54974,-1324.46,148.50261,-8.4714403,8.4714403,-1.29826,69.544472,23.540932,0.0027600857,44.976341,0.01392407,0.47981578,0.11824306,5.0986505,0.31187043,-4.2036152,44.973579,4.3353143,-188.40681,-1319.4073,89.369003,-8.6615601,8.6615601,-1.23071,0.085888095,11541.889,5.536881,4.7800684,-170.02289,-1293.9562,147.7431,-8.7822704,8.7822704,-1.64159,694.93579,385.68668,309.24911,675.85394,19.081804,641.01123,514.89978,76.437561,126.11147,0.55499613,0.44500387,0.97254163,0.02745837,0.92240357,0.74093145,408.02414,1.0129472,0.0098099783,6.0574436,1.9756151,0.59996152,371.67188
mol384,Fc1ccc(N=Nc2ccccc2)cc1,80,10,0.5,1,5,3.0677631,7.4599185,420,17,12,24,36.490227,1.520426,9,2,0.079999998,12,25,1,3,0.12,12,0,7.968544,6.6961522,4.5682468,3.7320509,0,200.21599,15,0,0,12,0,1,0,2,0,0,0,16,10.510225,8.0960121,7.3433366,5.4494896,0,0.59002918,5,72,1.6166075,0.86667544,-0.86667544,0.14253654,0.23709764,0,51.787575,9.0208454,0,0,0,0,73.529427,36.764713,18.842079,0,11.908636,0,0,0.9410035,0.69874936,0.058996495,0.058996495,0.30125061,0,189.94464,141.04485,11.908636,11.908636,60.808422,0,0.86799997,-0.86699998,0.86799997,-0.86699998,0.14285715,0.23644751,0.9410035,0.69874936,0.058996495,0.058996495,0.30125061,0,189.94464,141.04485,11.908636,11.908636,60.808422,0,0.14285715,0.23644751,11.484375,5.915,3.8109641,7.3860908,3.6697767,2.2949986,1.8070202,29.878138,12.361863,5.8547239,2,0,0,0,11,18.842079,0,0,0,163.20593,13.399102,0,4.5124002,0,0,0,0,0,33.326015,0,167.90968,0,20.473608,5.7665,0,48.286129,0,0,14.634513,158.78867,0,0,24.719999,0.73886019,201.85327,270.97952,4.0650001,1.7460324,-110.87646,-556.40076,56.79937,-9.1100397,9.1100397,-0.54598999,36.443779,0.72528285,-1.4854366,27.263485,0.019302769,-1.1741755,-0.056628969,2.5917599,0.098576218,5.9005799,28.74892,2.1483579,-110.71899,-558.0705,37.143021,-9.25424,9.25424,-0.60097998,0.3908357,2410.6177,3.4698827,1.7575943,-100.72775,-541.05078,50.702,-9.4148998,9.4148998,-0.51700997,416.42862,207.20573,209.2229,380.45166,35.976986,179.85457,181.39626,2.0171728,1.5416832,0.497578,0.50242198,0.91360587,0.086394124,0.4318977,0.43559986,222.50955,1.0593439,0.03770145,3.4123569,1.2824391,0.66257262,189
mol386,Brc1ccccc1c1ccccc1Br,80.5,7,0.42857143,0.75,4,2.5616851,7.3295994,287,20,12,22,29.087946,1.3221793,8,1,0.043478262,12,23,0,1,0.043478262,11,0,10.546724,6.6188021,5.8686614,3.9047005,0,312.004,14,0,2,12,0,0,0,0,0,0,0,15,9.9662552,7.9662552,6.7876935,5.6329932,0,0.61744827,4.9068904,70,1.9888167,0.54888433,-0.54888433,0.11454782,0.11135029,4.5044155,34.123089,0,0,0,0,0,116.17658,73.529427,0,0,0,0,0,1,0.83082861,0,0,0.16917142,0,228.33351,189.70601,0,0,38.627502,0,0.55000001,-0.55000001,0.55000001,-0.55000001,0.11454546,0.11090909,1,0.83082861,0,0,0.16917142,0,228.33351,189.70601,0,0,38.627502,0,0.11454546,0.11090909,10.515555,4.6799998,2.3431952,10.512769,4.678659,2.3424854,3.5132616,32.554344,11.325656,6.6605468,0,0,0,0,14,0,0,0,0,222.63914,0,0,5.0251999,0,0,0,0,0,0,0,153.62683,0,91.908188,6.8726001,0,0,0,0,12.481359,141.14548,0,91.908188,0,1.0337456,228.33351,301.81894,5.4580002,1.7278837,-102.00366,-526.28247,60.914478,-9.5395498,9.5395498,-0.01273,42.765495,1.3734689,0.52994162,29.788166,0.00060545432,-0.2848798,-0.12666021,3.7319958,0.010831906,7.9979172,29.258224,1.7498245,-101.54011,-524.89777,54.46801,-9.5183601,9.5183601,-0.15477,0.2451579,2165.5859,2.6345572,1.3605896,-97.604897,-519.35571,67.2388,-9.7256098,9.7256098,-0.099009998,428.94531,161.91345,267.03186,428.94531,0,89.052399,146.86752,105.1184,57.815121,0.37746876,0.62253124,1,0,0.20760782,0.34239218,245.94144,1.3277649,0.17239405,2.6933398,1.1441669,1.1182845,234.98438
mol389,O=C(OC)C1(C)c2ccccc2N=C1C,80.5,7,0.42857143,0.75,4,2.469681,7.55509,320,27,6,28,41.480671,1.4814526,13,5,0.1724138,6,29,2,5,0.1724138,21,0,9.0731115,7.809401,4.8410606,3.5773504,1,203.241,15,0,0,12,0,0,0,1,2,0,0,16,11.052042,8.6378279,7.1024075,4.5932055,0,0.59002918,5,80,2.2339551,1.1155376,-1.1155376,0.24909937,0.28469089,57.289524,36.557255,0,0,0,14.708499,0,51.958797,36.764713,0,0,0,19.249496,2.503756,0.83353233,0.50438631,0.09931539,0.16646767,0.49561369,0.067152269,182.57028,110.47676,21.753254,36.461754,108.55527,14.708499,1.117,-1.1160001,1.117,-1.1160001,0.24888094,0.28494623,0.83353233,0.50438631,0.09931539,0.16646767,0.49561369,0.067152269,182.57028,110.47676,21.753254,36.461754,108.55527,14.708499,0.24888094,0.28494623,11.484375,4.1076388,1.6457143,8.4733639,2.9583471,1.1619095,1.6711434,32.49231,18.405691,5.8381467,2,0,0,0,9,19.249496,0,0,0,159.91785,30.611359,0,2.2233,0,10.502212,34.862103,0,3.185575,52.169399,0,70.572739,0,69.408775,5.8579001,34.862103,16.78553,0,3.185575,2.7567475,70.572739,10.502212,102.0359,38.66,0.71856964,219.03204,282.84106,2.214,2.1494513,-111.10648,-657.117,-29.32695,-9.1890497,9.1890497,-0.39802,44.284565,14.412895,-0.19687481,21.886372,0.052241646,0.20015898,-1.1337028,3.2777143,0.55364764,5.7890444,22.083246,1.7773447,-111.40797,-652.42261,-38.785339,-9.1456604,9.1456604,-0.57458001,0.28991538,1398.8993,2.6235392,2.0644975,-102.82342,-642.6153,-41.480049,-9.3409204,9.3409204,-0.50375003,405.83661,267.55255,138.28406,365.41656,40.420044,298.8562,154.32501,129.26848,144.53117,0.6592617,0.34073827,0.90040314,0.099596843,0.73639536,0.38026389,232.595,0.97917974,0.19877833,2.5049403,1.5382526,1.1168166,207.5625
mol390,O=C(OCC)[nH0]1[nH0]c(C)cc1C(=O)OCC,80.5,9,0.44444445,0.80000001,5,2.8542697,7.7144408,445,21,5,30,50.684467,1.6894822,14,9,0.30000001,5,30,2,9,0.30000001,23,0,9.5189838,6.9915638,5.0062313,2.7415638,0,226.23199,16,0,0,10,0,0,0,2,4,0,0,16,12.129392,7.4307213,7.5957541,3.1413937,0,0.54356444,5,74,2.5967197,1.5473105,-1.5473105,0.25099072,0.20071036,38.388474,57.929066,6.6995511,0,0,0,33.908009,68.49794,0,0,9.4210396,13.566921,16.070677,2.503756,0.73257792,0.44561467,0.13013461,0.26742211,0.55438536,0.13728748,180.93607,110.06033,32.141354,66.049362,136.92511,33.908009,1.544,-1.549,1.544,-1.549,0.25129533,0.2007747,0.73257792,0.44561467,0.13013461,0.26742211,0.55438536,0.13728748,180.93607,110.06033,32.141354,66.049362,136.92511,33.908009,0.25129533,0.2007747,14.0625,6.6666665,3.7692308,10.708464,4.9760318,2.7712607,3.3303537,32.343102,23.032898,5.8145308,3,0,0,0,6,36.554882,0,0,0,148.15079,52.314625,0,1.37282,0,33.501678,21.999775,41.852516,29.375711,0,0,17.643185,0,123.84026,5.53405,69.724205,18.439579,0,5.513495,0,17.643185,56.914619,99.978043,70.419998,0.78385866,246.98543,288.61325,1.331,4.691947,-137.32112,-781.18408,-90.426857,-10.35629,10.35629,-0.55071998,32.57835,8.9835739,0.58149499,15.501335,0.24571221,-2.0022583,0.64023811,1.4152435,0.68279666,5.7922482,14.919841,4.1881461,-137.88715,-777.70752,-128.79031,-10.4832,10.4832,-0.60852998,0.76079947,2033.7201,2.998255,4.0648966,-125.7188,-763.21436,-123.70201,-10.20396,10.20396,-0.81194001,465.61969,310.8688,154.75089,380.9509,84.6688,479.98145,239.70911,156.11792,240.27232,0.66764534,0.33235466,0.81815886,0.18184111,1.0308443,0.51481742,257.02698,1.0514777,0.095241129,2.9869938,2.0299623,0.92182094,215.15625
mol394,FC(F)(F)C(=O)C(=NNc1ccccc1)C(=O)OCC,81,10,0.5,1,5,3.1153426,8.3669825,848,27,6,31,60.997013,1.9676455,11,8,0.25806451,6,31,3,9,0.29032257,22,0,10.39971,7.0938582,5.5329981,3.3677905,1,288.22501,20,0,0,12,0,3,0,2,3,0,0,20,15.173362,8.052042,9.3583908,4.4789453,0,0.4689956,5.321928,94,2.5787613,2.012296,-2.012296,0.2272121,0.1542733,19.495708,44.808994,0,8.6190128,6.6995511,8.458519,23.754002,43.257484,36.764713,0,49.022301,0,27.133842,2.503756,0.74659836,0.58658636,0.10955874,0.25340161,0.41341367,0.14384288,201.96822,158.6821,29.637598,68.549667,111.83579,38.912071,2.0120001,-2.0109999,2.0120001,-2.0109999,0.22713718,0.15415217,0.74659836,0.58658636,0.10955874,0.25340161,0.41341367,0.14384288,201.96822,158.6821,29.637598,68.549667,111.83579,38.912071,0.22713718,0.15415217,18.049999,8.4444447,6.1199999,13.330985,6.1287184,4.3851209,4.085093,34.731724,20.126278,6.6098595,3,0,0,1,11,36.554882,0,0,9.4210396,175.28081,39.069878,0,2.1489999,0,41.837566,58.724319,20.926258,0,16.663008,0,88.215919,0,80.963104,6.5194702,58.724319,61.543346,7.7595162,0,20.644976,88.215919,37.116081,33.326015,67.760002,0.89284116,270.51788,322.81775,2.37076,6.7847271,-195.89711,-1093.7335,-198.01714,-9.2037601,9.2037601,-0.89371997,48.657684,12.521688,1.8648353,27.124157,0.069570012,-1.8065223,0.026084783,1.5392878,2.4970598,7.3768964,25.259321,6.6351662,-195.49078,-1086.9077,-198.02625,-9.2390699,9.2390699,-1.00954,0.68701279,3375.1956,3.4220288,6.3598967,-178.528,-1061.0084,-202.29309,-9.1922102,9.1922102,-1.03625,493.65912,217.55527,276.10385,411.78589,81.873245,437.72119,555.24487,58.548599,117.52368,0.44069937,0.55930066,0.83415025,0.16584976,0.8866871,1.1247536,280.66898,1.1964973,0.049224742,2.8385284,2.3554287,0.62977433,240.89062
mol395,S1c2[nH0][nH0]c([nH0]2NC1C=CC)c1ccc(OC)cc1,81,12,0.5,1,6,3.2098279,8.1698065,737,27,11,33,57.05632,1.7289795,14,5,0.14285715,11,35,1,6,0.17142858,23,0,11.516086,8.0414515,6.8539448,3.3153841,0,274.34799,19,0,0,13,0,0,0,4,1,0,1,21,13.242276,9.1293917,9.3131933,4.5816817,0,0.51875818,5.3923173,100,1.5553163,1.4485933,-1.4485933,0.14375515,0.24017227,40.002354,56.234402,8.6190128,11.190562,13.166624,0,0,67.767296,44.270424,18.842079,0,3.8753545,0,2.503756,0.92664993,0.5150972,0.023939153,0.073350087,0.4849028,0.049410935,246.92613,137.25891,6.3791108,19.545734,129.21295,13.166624,1.448,-1.45,1.448,-1.45,0.1436464,0.23999999,0.92664993,0.5150972,0.023939153,0.073350087,0.4849028,0.049410935,246.92613,137.25891,6.3791108,19.545734,129.21295,13.166624,0.1436464,0.23999999,13.959184,6.1854935,2.8800001,11.173826,4.8854685,2.2510231,2.8731251,40.317101,22.140898,7.6273475,2,0,0,1,11,18.842079,0,0,9.4210396,190.56262,35.319462,0,2.2771001,10.999887,52.990814,2.3471277,0,0,36.076946,0,111.3726,0,70.788986,7.5830698,0,46.102474,0.69307917,7.5905557,23.401724,105.85911,0,100.92942,51.970001,0.78229946,266.47186,350.69434,2.5480001,5.0377545,-138.55199,-870.85541,128.06123,-8.4071398,8.4071398,-0.43447,49.365936,17.814175,1.6812644,28.335608,0.038080025,-2.2331758,-0.22085658,4.054605,0.30111074,-0.65567303,26.654343,4.6645193,-140.39044,-869.78265,66.432083,-8.79809,8.79809,-0.54358,0.31380662,3835.1414,3.7388651,5.5653362,-124.93002,-845.07959,99.903961,-8.80867,8.80867,-0.75357997,510.99246,305.47031,205.52214,488.00006,22.992399,442.32101,298.00711,99.948181,144.31392,0.59779811,0.40220189,0.95500445,0.044995572,0.86561167,0.58319277,292.67957,1.0784516,0.045222767,3.9313889,1.5822574,0.83603519,254.39062
mol398,O(C)c1cc2CC(C#N)c2cc1OC,81.5,8,0.5,1,4,2.6828392,7.3125787,297,20,6,25,37.988911,1.5195564,11,5,0.1923077,6,26,0,5,0.1923077,19,1,8.2028675,6.9391575,4.442204,2.9938524,0,189.21399,14,0,0,11,0,0,0,1,2,0,0,15,10.129392,7.7151785,6.7955551,3.857738,0,0.61744827,4.9068904,72,1.9645541,1.0074434,-1.0074434,0.10518061,0.34278113,58.526085,58.687981,16.917038,0,0,0,0,37.628201,0,0,17.742489,0,0,5.0075121,0.97425568,0.31041291,0.025744332,0.025744332,0.68958706,0,189.5018,60.378201,5.0075121,5.0075121,134.1311,0,1.0089999,-1.007,1.0089999,-1.007,0.10505451,0.34260178,0.97425568,0.31041291,0.025744332,0.025744332,0.68958706,0,189.5018,60.378201,5.0075121,5.0075121,134.1311,0,0.10505451,0.34260178,10.515555,4.2448978,1.76,7.8041048,3.0707047,1.2483174,1.7117217,29.398724,16.517277,5.3775411,1,0,0,0,9,17.742489,0,0,0,145.66747,21.924551,0,1.867054,21.999775,0,0,47.661102,6.37115,89.636139,4.4107962,35.286369,0,10.486856,5.1603999,0,53.059132,0,37.870548,0,54.154774,0,70.767738,42.25,0.72930723,194.50931,259.44345,1.15274,2.5673428,-104.27406,-559.53754,17.30582,-8.6241198,8.6241198,0.13875,53.752861,18.109724,3.6130261,30.423496,0.0018432763,-5.3615484,0.34019837,2.8385217,0.018142663,2.0390794,26.810471,2.5013328,-104.56525,-556.2132,-2.9241099,-8.5992899,8.5992899,-0.12728,0.58505452,1507.2913,2.822422,2.9408493,-96.24604,-547.51752,13.23661,-8.7938299,8.7938299,-0.00648,407.12225,298.63733,108.48491,392.12766,14.994595,301.32507,109.24431,190.15244,192.08078,0.73353237,0.26646766,0.96316934,0.036830693,0.74013412,0.26833293,219.74304,0.96869814,0.075641841,2.3722181,2.0488997,0.65243268,195.32812
mol399,ClC(=O)C1CC(OC)C(OC)C(OC)C1,81.5,7,0.42857143,0.75,4,2.6064122,7.5469317,350,23,0,32,49.29385,1.5404328,17,7,0.21875,0,32,1,7,0.21875,31,0,9.9905014,7.2236147,5.2912574,2.588335,1,236.69499,15,0,0,10,1,0,0,0,4,0,0,15,11.422285,7.3009648,7.133759,2.6329932,0,0.56650949,4.9068904,70,2.6921623,1.4777806,-1.4777806,0.15226497,0.25518143,96.319901,60.994488,4.9049287,0,10.769726,0,0,46.984573,0,0,0,0,13.566921,7.5112681,0.86787939,0.28235739,0.087442569,0.13212062,0.71764261,0.044678055,209.20389,68.062759,21.07819,31.847916,172.98904,10.769726,1.474,-1.477,1.474,-1.477,0.15264586,0.25524712,0.86787939,0.28235739,0.087442569,0.13212062,0.71764261,0.044678055,209.20389,68.062759,21.07819,31.847916,172.98904,10.769726,0.15264586,0.25524712,13.066667,5.915,2.9822485,13.498098,6.1251526,3.0943058,5.5118608,34.323483,25.71052,5.7993493,4,0,0,0,10,21.07819,0,0,0,195.75832,10.769726,0,1.2068,0,6.0026426,76.26783,0,4.4107962,106.1516,0,0,37.736813,39.148643,5.5974998,56.861881,0,4.4107962,19.405949,0,37.736813,6.0026426,145.30025,44.759998,0.80670196,241.0518,293.41071,0.79247999,4.3536549,-137.48743,-814.69397,-183.31648,-10.05066,10.05066,0.36263999,52.032494,9.6073408,4.0253501,23.584772,0.019691395,-3.7180591,0.1733648,3.2023385,0.22355595,15.444987,19.559422,4.7438951,-137.17332,-798.83527,-165.92377,-10.44671,10.44671,0.11597,0.79559833,1981.8507,2.8936162,3.9915447,-127.42069,-798.55359,-165.7767,-10.28568,10.28568,0.26052001,428.25397,313.81598,114.438,383.1131,45.140881,462.56476,169.02492,199.37799,293.53986,0.7327801,0.26721993,0.89459318,0.1054068,1.0801178,0.39468384,258.8476,1.0707153,0.3762075,2.1284475,1.5304019,1.3054993,221.0625
mol402,ClCc1c(C)c(C)c(C)c(C)c1C,81.800003,6,0.33333334,0.5,4,2.2806838,7.1425867,220,23,6,30,34.700298,1.1566767,17,6,0.2,6,30,0,6,0.2,24,0,9.8410006,8.7071066,5.1553373,4.3535533,1,196.72099,13,0,0,12,1,0,0,0,0,0,0,13,10.171208,9.1712084,6.0021062,5.2949996,0,0.6193822,4.7004399,64,2.8247223,0.56041312,-0.56041312,0.085875206,0.21480349,83.524086,0,0,0,0,0,0,106.98962,0,29.581947,0,0,0,0,1,0.6205101,0,0,0.37948993,0,220.09566,136.57158,0,0,83.524086,0,0.56400001,-0.55900002,0.56400001,-0.55900002,0.08510638,0.21466905,1,0.6205101,0,0,0.37948993,0,220.09566,136.57158,0,0,83.524086,0,0.08510638,0.21466905,11.076923,4.0221605,1.7751479,10.225179,3.6862948,1.6170527,2.8994634,34.635483,19.004519,5.9230604,0,0,0,0,13,0,0,0,0,207.99513,0,0,4.2339001,0,0,0,0,19.113449,0,0,0,0,224.96216,5.9889002,0,0,0,19.113449,0,19.183437,0,205.77872,0,0.67508698,220.09566,291.40094,4.1100001,1.9182855,-93.027588,-552.7038,-22.02634,-8.9227304,8.9227304,0.16177,44.479633,2.593751,-0.8146767,34.342365,0.03272799,-0.5329659,0.29448777,6.3518276,0.0075277979,0.86447114,35.157043,2.3550663,-92.383789,-546.69269,-7.0212798,-9.2846203,9.2846203,-0.40933999,0.27870896,1436.3202,2.7020929,1.7578777,-86.807655,-543.16803,-24.13489,-9.0295095,9.0295095,0.039670002,400.38058,236.41951,163.96109,400.38058,0,133.34061,91.654243,72.45842,41.686356,0.59048694,0.40951306,1,0,0.33303463,0.22891781,234.95006,0.89501268,0.083427005,2.1440525,2.1334691,0.61928242,219.79688
mol403,O=[N+]([O-])c1ccc(cc1)CC(C#N)(c1ccccc1)C(=O)C,81.800003,11,0.45454547,0.83333331,6,3.2150786,8.6333427,1051,36,12,36,56.572575,1.5714605,14,7,0.1891892,12,37,2,7,0.1891892,22,1,12.022431,9.9032593,6.7056437,5.6891575,1,294.31,22,0,0,17,0,0,0,2,3,0,0,23,16.164927,11.587576,10.492036,7.7195454,0,0.4530769,5.523562,110,2.0159335,1.4785681,-1.4785681,0.18338111,0.19996518,54.538052,62.716015,0,8.458519,0,6.6995511,0,23.164757,85.784325,0,17.742489,0,47.497971,0,0.82323152,0.56812978,0.15491751,0.17676851,0.43187022,0.021850994,252.40416,174.18954,47.497971,54.197521,132.41214,6.6995511,1.482,-1.478,1.482,-1.478,0.182861,0.20027064,0.82323152,0.56812978,0.15491751,0.17676851,0.43187022,0.021850994,252.40416,174.18954,47.497971,54.197521,132.41214,6.6995511,0.182861,0.20027064,18.340265,8.203125,4.3083901,12.257514,5.3668728,2.7753475,2.9902053,43.861103,18.178898,8.348032,2,0,0,0,16,31.30941,0,0,0,216.23802,49.089119,0,3.1878541,0,12.773228,23.862217,98.596107,6.37115,18.868406,0,158.78867,0,36.082764,8.1214399,30.947832,31.059357,50.935009,22.972897,2.7567475,177.65706,5.6876111,33.326015,86.68,0.75065392,306.60168,392.0715,3.4960001,8.6521158,-162.15802,-1076.3743,51.32201,-10.1907,10.1907,-1.19519,64.821136,7.1173816,-0.8869167,46.153843,0.021233933,-5.2249837,0.2165934,7.5265813,0.54851961,3.7855048,47.04076,8.4322634,-162.43373,-1065.5784,75.436722,-10.00024,10.00024,-1.3659,1.7585503,4250.3047,3.8002093,8.6815186,-148.76584,-1052.8748,42.6035,-10.33296,10.33296,-1.29953,509.61938,253.93202,255.68738,397.54449,112.07491,376.32724,377.90594,1.7553526,1.578683,0.49827778,0.50172222,0.78008115,0.21991885,0.73844767,0.74154544,309.3277,1.0304633,0.11596204,3.3793502,1.346613,1.1507769,285.60938
mol407,O=[N+]([O-])c1ccccc1C=C1c2ccccc2NC1=O,82,9,0.44444445,0.80000001,5,3.0043113,8.3662996,782,31,12,30,48.629192,1.620973,10,2,0.0625,12,32,3,3,0.09375,17,0,10.368111,8.1961527,6.02493,4.7320509,0,266.25598,20,0,0,15,0,0,0,2,3,0,0,22,14.112519,9.828063,9.6647034,6.7828231,0,0.49991596,5.4594316,106,1.6669354,1.515221,-1.515221,0.18359853,0.21223621,23.371534,44.62505,0,8.6190128,0,19.649082,0,36.764713,61.274521,0,0,0,47.497971,0.13689101,0.72189683,0.6021114,0.19688807,0.27810317,0.3978886,0.081215106,174.65483,145.67409,47.634861,67.283943,96.264679,19.649082,1.517,-1.515,1.517,-1.515,0.18325643,0.21254125,0.72189683,0.6021114,0.19688807,0.27810317,0.3978886,0.081215106,174.65483,145.67409,47.634861,67.283943,96.264679,19.649082,0.18325643,0.21254125,14.917356,6.405827,3.1224489,9.9141445,4.1563697,1.990526,2.0603423,37.673931,13.80607,7.3202324,1,0,0,1,13,13.566921,0,0,5.6825762,152.9301,60.279682,0,3.0875001,0,30.35515,23.862217,50.935009,6.37115,0,0,144.33105,17.643185,5.513495,7.60391,30.947832,0,50.935009,6.37115,26.70982,141.14548,22.901968,0,74.919998,0.78610802,241.93877,338.70154,3.1719999,4.5811491,-148.65771,-922.78375,57.09066,-8.90938,8.90938,-0.85597003,70.817116,23.734087,-2.1574473,32.527775,0.042443283,-6.8611598,-0.37560228,3.4186459,0.32610959,11.469768,34.685223,4.7339234,-148.93433,-916.58508,48.23875,-8.7988997,8.7988997,-0.96355999,1.1281012,2775.9651,3.2289202,4.7165465,-135.83624,-901.1778,29.23007,-8.8676004,8.8676004,-1.0261101,464.67175,247.04791,217.62384,355.98541,108.68634,374.7717,329.70013,29.42407,45.071564,0.53166115,0.46833888,0.76610082,0.23389916,0.80652994,0.70953339,270.80981,1.1033659,0.13132675,3.2479279,1.2958976,1.1770176,241.3125
mol408,O=C(OC)C1=NNC(C)=C1,82,6,0.5,1,3,2.3319473,6.3110805,120,10,0,17,30.325609,1.7838594,7,4,0.23529412,0,17,3,4,0.23529412,14,0,5.7882738,4.0773501,2.7910604,1.3273503,0,139.134,10,0,0,6,0,0,0,2,2,0,0,10,7.5604777,4.4391575,4.736382,1.7271802,0,0.72192812,4.321928,46,2.3354018,1.0954164,-1.0954164,0.28616503,0.28626409,37.793816,17.061544,6.6995511,15.318564,0,0,14.708499,31.002581,0,0,9.4210396,0,17.442276,2.503756,0.77193707,0.39729521,0.13126567,0.22806291,0.60270482,0.09679725,117.2971,60.369652,19.946032,34.65453,91.58197,14.708499,0.98799998,-0.98900002,0.98799998,-0.98900002,0.31680161,0.31749243,0.79744095,0.39729521,0.1057618,0.20255904,0.60270482,0.09679725,121.17245,60.369652,16.070677,30.779177,91.58197,14.708499,0.31680161,0.31749243,8.1000004,3.4082839,1.9911112,5.697825,2.2910638,1.2890133,1.305408,19.031551,11.846449,3.5686612,3,0,0,0,4,32.409,0,0,0,87.574928,23.911806,0,1.06099,0,7.7454643,34.862103,3.9819686,0,71.466629,0,17.643185,0,33.326015,3.3872001,34.862103,33.326015,3.9819686,2.7567475,0,17.643185,7.7454643,68.709885,38.66,0.78979695,151.95163,177.44055,1.283,3.2161896,-83.099037,-353.71924,14.14329,-10.92146,10.00211,-6.36971,26.34553,18.998648,1.2422342,6.4967909,0.02688605,-1.8564667,-0.60412592,0.48734975,1.1245617,0.93998021,5.2545567,3.0721967,-83.400909,-353.28278,-18.801121,-10.90097,10.25166,-6.4885602,0.46229535,790.81824,2.3840847,3.0264916,-74.938965,-342.41544,-2.0773699,-10.57912,9.9967604,-6.4375,324.88263,199.83279,125.04986,278.22287,46.659782,188.64215,118.04707,74.782936,70.595085,0.61509222,0.38490778,0.85637957,0.14362042,0.58064705,0.36335292,160.79115,1.0536712,0.035460565,2.8675189,0.88283348,0.53998178,132.04688
mol410,S(Cc1ccccc1)C(SCc1ccccc1)=C(C#N)C(=O)OCC,82,12,0.5,1,6,3.3828871,9.0215349,1614,33,12,44,69.065804,1.5696775,19,11,0.24444444,12,45,2,12,0.26666668,30,1,15.608023,11.894823,9.8629065,5.9855809,0,369.509,25,0,0,20,0,0,0,1,2,0,2,26,17.907566,13.786246,12.240713,8.2315111,0,0.41335541,5.7004399,116,1.8788195,1.7007173,-1.7007173,0.17978145,0.18295112,51.212452,72.296585,22.508045,0,0,0,14.708499,23.164757,122.54904,39.521236,17.742489,0,13.566921,2.503756,0.9189539,0.57678598,0.042316448,0.081046082,0.42321402,0.038729634,348.9946,219.0482,16.070677,30.779177,160.72559,14.708499,1.7029999,-1.699,1.7029999,-1.699,0.17968291,0.18304886,0.9189539,0.57678598,0.042316448,0.081046082,0.42321402,0.038729634,348.9946,219.0482,16.070677,30.779177,160.72559,14.708499,0.17968291,0.18304886,21.301775,12.398438,7.6370807,17.368616,10.017875,6.1288519,6.9598646,56.373066,28.864933,10.833107,2,0,0,0,21,31.30941,0,0,0,317.728,17.212255,0,5.2282839,0,7.7454643,34.862103,68.587364,6.37115,3.185575,0,176.43184,0,132.23222,10.5158,34.862103,31.059357,0,26.158472,0,210.89897,28.671722,97.765099,50.09,0.75259101,379.77377,490.98245,5.5149999,1.9056576,-175.92688,-1265.2074,20.698721,-8.5038605,8.5038605,-1.52072,59.925545,5.0264874,-0.21801877,39.47411,0.080761515,-1.8372066,-0.52467024,4.2229452,0.28069827,11.645909,39.692131,2.0935769,-179.22923,-1259.1757,8.8443403,-9.4651699,9.4651699,-1.38143,0.347287,6598.7461,4.2258902,2.5197279,-163.98152,-1236.7061,37.879051,-8.94238,8.94238,-1.7408299,657.29712,350.8548,306.44232,638.40771,18.889376,597.50568,520.64551,44.41246,76.860191,0.53378415,0.46621585,0.97126204,0.028737957,0.90903443,0.79210073,411.55661,1.043949,0.032364469,3.8814342,2.9121583,0.69827497,353.95312
mol416,ClCCOc1ccc(cc1)C=CC(=O)c1ccc(OCCCl)cc1,82.5,18,0.5,1,9,3.8297908,8.8103285,1724,31,12,42,63.953171,1.5226946,18,9,0.20930232,12,43,2,10,0.23255815,29,0,14.594461,11.10193,8.5967083,5.8034182,1,365.25598,24,0,0,19,2,0,0,0,3,0,0,25,17.20046,12.786246,11.723877,7.9158163,0,0.42571631,5.643856,112,1.5676732,1.6355112,-1.6355112,0.11377472,0.21004634,41.295124,106.53503,0,8.458519,0,0,0,87.992867,36.764713,59.163895,0,0,13.566921,5.0075121,0.94822955,0.56439412,0.051770434,0.051770434,0.43560588,0,340.21014,202.49591,18.574432,18.574432,156.28867,0,1.6339999,-1.637,1.6339999,-1.637,0.11383109,0.2101405,0.94822955,0.56439412,0.051770434,0.051770434,0.43560588,0,340.21014,202.49591,18.574432,18.574432,156.28867,0,0.11383109,0.2101405,20.313601,11.583767,7.4243975,17.317402,9.8028355,6.2497663,7.0733185,52.208275,25.307726,9.9143381,1,0,0,0,18,13.566921,0,0,0,302.02228,30.38307,0,4.8179002,21.999775,5.6876111,0,80.219391,30.233366,0,0,158.78867,17.643185,88.784142,9.8678503,23.862217,21.999775,0,16.858006,0,158.78867,103.55019,78.297287,35.529999,0.78827721,358.78458,463.35983,5.085,2.1728489,-190.28285,-1167.8051,-68.698303,-9.0655699,9.0655699,-0.69810998,72.768379,15.906276,-1.2975298,48.562412,0.040552795,-4.8622627,1.4153906,3.4422059,0.087925464,3.4015453,49.85994,1.1773496,-189.00198,-1153.1708,-71.658257,-8.9925404,8.9925404,-0.68537003,0.40220082,13338.205,6.0429645,2.0164509,-175.25046,-1146.545,-58.794559,-9.1348,9.1348,-0.74610001,654.81805,333.30353,321.51453,619.64972,35.168354,544.61798,526.31927,11.788981,18.298653,0.50900173,0.49099827,0.94629294,0.053707063,0.83170879,0.80376416,386.11725,1.0849524,0.011190495,5.3115807,1.9087793,0.56188625,336.65625
mol418,O=C(CC#N)c1ccccc1,82.5,7,0.42857143,0.75,4,2.5454869,6.5837879,164,12,6,18,26.87784,1.4932134,7,3,0.16666667,6,18,1,3,0.16666667,10,1,5.9493198,5.0938582,3.2955213,2.8677905,0,145.161,11,0,0,9,0,0,0,1,1,0,0,11,8.1044483,6.1044478,5.342535,4.0580783,0,0.68403846,4.4594316,48,2.2446206,0.77348238,-0.77348238,0.22860648,0.37619737,10.739311,50.327751,0,8.458519,0,0,0,0,61.274521,0,17.742489,0,13.566921,0,0.91631013,0.57111967,0.083689854,0.083689854,0.42888033,0,148.54259,92.583931,13.566921,13.566921,69.525581,0,0.773,-0.773,0.773,-0.773,0.22897801,0.37645537,0.91631013,0.57111967,0.083689854,0.083689854,0.42888033,0,148.54259,92.583931,13.566921,13.566921,69.525581,0,0.22897801,0.37645537,9.090909,4.7928996,2.8444445,5.5573983,2.7644045,1.5557208,1.3966271,22.409552,9.2704487,4.413806,2,0,0,0,8,31.30941,0,0,0,117.35902,8.458519,0,1.782984,0,5.6876111,0,47.661102,27.047791,0,0,88.215919,18.868406,0,4.1002498,23.862217,31.059357,0,19.787321,0,107.08433,5.6876111,0,40.860001,0.71039915,162.10951,204.33722,1.209,5.4277368,-76.961136,-349.85892,19.497419,-10.20975,10.20975,-0.69450998,23.949024,2.1064188,-0.24435484,20.18955,0.0013247939,-2.9075451,0.64170384,1.5496391,0.085349917,-0.53961194,20.433905,5.0568681,-77.072548,-347.16873,21.584089,-9.9158401,9.9158401,-0.69483,0.86886042,1005.6048,2.6320171,5.5167413,-70.619728,-339.59869,22.97271,-10.28605,10.28605,-0.78105998,337.05814,175.73401,161.32413,312.12347,24.934662,135.84239,124.70354,14.409891,11.138845,0.52137595,0.47862402,0.92602265,0.073977336,0.40302363,0.36997637,172.90962,0.94789344,0.016532522,2.4327235,1.3046756,0.3127968,153.14062
mol420,OC12CC=CCC2(O)CC=CC1,83,5,0.40000001,0.66666669,3,2.0746634,6.9107509,166,21,0,26,33.689182,1.2957377,14,2,0.074074075,0,27,2,2,0.074074075,25,0,7.0322552,6.1378284,4.411087,3.9638734,0,166.22,12,0,0,10,0,0,0,0,2,0,0,13,8.6568546,6.6568542,5.6642137,4.6642137,0,0.68129086,4.7004399,66,2.2114067,1.1212974,-1.1212974,0.18755949,0.34344044,34.123089,17.061544,0,0,20.648346,0,0,34.805252,49.019615,0,0,0,0,15.535081,0.78863949,0.58039749,0.090746045,0.21136051,0.41960248,0.12061448,135.00951,99.359947,15.535081,36.183426,71.832977,20.648346,1.124,-1.122,1.124,-1.122,0.18683274,0.34313726,0.78863949,0.58039749,0.090746045,0.21136051,0.41960248,0.12061448,135.00951,99.359947,15.535081,36.183426,71.832977,20.648346,0.18683274,0.34313726,8.5917158,2.75,1.2345679,7.4606686,2.3546045,1.045406,1.4639103,28.539103,15.304898,4.6375356,2,0,0,2,10,0,0,0,0,126.46796,0,27.133842,1.1486,50.770454,0,0,0,0,0,0,70.572739,75.473625,0,4.6647601,0,50.770454,0,0,0,146.04636,0,0,40.459999,0.70540786,171.19293,235.63672,0.212,0.66500902,-91.679138,-527.31488,-77.710243,-9.5252304,9.5252304,1.18538,23.296585,3.4589589,1.1593056,20.423878,0.00058375613,-2.3486679,0.20992316,3.7977698,0.42431155,-4.5945268,19.264572,0.30562395,-91.977592,-522.00824,-62.919861,-9.7530003,9.7530003,0.89833999,0.24005018,744.09479,2.1157897,0.31889027,-86.203545,-517.2934,-69.094421,-9.6071796,9.6071796,1.05181,341.54712,233.929,107.61812,281.59955,59.947567,262.93619,120.74753,126.31088,142.18867,0.68490988,0.31509009,0.82448232,0.17551771,0.76983875,0.35353109,190.73357,0.99495697,0.48933285,1.7480251,1.3538787,1.2227843,167.0625
mol421,O=C1Cc2cc(OC)cc(C)c21,83,7,0.42857143,0.75,4,2.4349732,6.8634858,187,16,6,22,29.668934,1.3485879,10,3,0.13043478,6,23,1,3,0.13043478,16,0,7.1783037,6.3618073,3.928304,3.1118073,0,162.188,12,0,0,10,0,0,0,0,2,0,0,13,8.7151785,7.0080719,5.7195454,4.0268402,0,0.68129086,4.7004399,64,2.0003548,0.7980777,-0.7980777,0.21047552,0.43591562,57.23444,29.78545,0,8.458519,0,0,0,47.674564,0,0,0,0,13.566921,2.503756,0.89906853,0.40035033,0.10093147,0.10093147,0.59964967,0,143.15297,63.745243,16.070677,16.070677,95.478409,0,0.79799998,-0.79799998,0.79799998,-0.79799998,0.21052632,0.43609023,0.89906853,0.40035033,0.10093147,0.10093147,0.59964967,0,143.15297,63.745243,16.070677,16.070677,95.478409,0,0.21052632,0.43609023,8.5917158,3.0470915,1.3313609,6.3585672,2.1864231,0.93219805,1.1585431,25.871929,13.80607,4.6446576,1,0,0,0,8,13.566921,0,0,0,119.11798,19.420795,0,1.74239,10.999887,5.6876111,0,0,33.418941,54.252274,0,35.286369,0,38.569443,4.57655,23.862217,10.999887,0,14.800153,0,54.154774,5.6876111,68.709885,26.299999,0.7223419,159.22365,224.53079,1.865,3.3266516,-89.185661,-444.83353,-11.3397,-9.2639704,9.2639704,-0.32256001,45.760746,24.852472,-0.55122244,20.709835,1.2630694e-05,-3.1243045,-2.4693587,3.0548966,0.17808722,-0.38711369,21.261057,3.186348,-89.464417,-442.69205,-33.10202,-9.1776896,9.1776896,-0.47143999,0.36459458,1042.1073,2.5348186,3.0250356,-83.462273,-435.8959,-25.627041,-9.3217497,9.3217497,-0.37020001,356.90771,254.3036,102.60411,315.00241,41.905319,202.93428,81.878082,151.69949,121.0562,0.71251923,0.2874808,0.88258779,0.11741219,0.56859034,0.22940966,186.99637,0.96594375,0.039321944,2.3613946,1.6969602,0.46825892,167.90625
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mol424,O=Cc1ccc(OC)c(OC)c1C(=O)OC,83,7,0.42857143,0.75,4,2.593312,7.7491145,408,26,6,28,41.923,1.49725,12,8,0.2857143,6,28,2,8,0.2857143,20,0,9.2732925,7.2320509,4.4763026,2.1993587,1,224.21199,16,0,0,11,0,0,0,0,5,0,0,16,12.129392,8.0080719,7.6886005,3.0580783,0,0.54356444,5,74,2.8401432,1.6359719,-1.6359719,0.18143433,0.21107879,77.201515,49.127785,21.182425,18.504883,0,14.708499,0,24.509808,0,0,0,0,27.133842,7.5112681,0.7942571,0.2466021,0.14442682,0.2057429,0.75339788,0.061316065,190.52641,59.154919,34.645111,49.353611,180.72511,14.708499,1.636,-1.636,1.636,-1.636,0.18154034,0.21088019,0.7942571,0.2466021,0.14442682,0.2057429,0.75339788,0.061316065,190.52641,59.154919,34.645111,49.353611,180.72511,14.708499,0.18154034,0.21088019,14.0625,6.6666665,3.0297265,10.59404,4.9187779,2.2005379,3.2568583,31.371515,20.782484,5.7756839,2,0,0,0,8,27.133842,0,0,0,165.06783,39.136806,0,1.3029,21.999775,7.7454643,31.145109,0,54.095581,106.1516,0,35.286369,0,10.486856,5.6272998,58.724319,21.999775,0,16.858006,0,35.286369,7.7454643,126.29682,61.830002,0.78572273,239.88002,285.35767,1.43174,3.9129739,-137.664,-767.73547,-157.8969,-9.4886503,9.4886503,-0.77424002,66.432739,13.334354,1.638384,34.359669,0.12991259,-4.1501102,1.1638616,2.0616753,0.63345724,15.383265,32.721283,3.8601899,-138.17145,-762.50287,-162.43304,-9.3385696,9.3385696,-0.82078999,0.29860002,1793.2737,2.8280942,3.5166423,-128.16507,-754.12122,-159.22238,-9.5316,9.5316,-0.77086997,431.31491,328.41101,102.90389,356.87088,74.444031,537.2804,168.35077,225.50711,368.92963,0.76141816,0.23858182,0.82740211,0.17259787,1.2456801,0.39031985,242.5022,1.0846235,0.098479837,2.6484394,1.8658506,0.83111989,206.71875
mol433,O=C1OC(C=Cc2ccccc2)Cc2ccccc12,83.5,11,0.45454547,0.83333331,6,3.2143795,8.1691418,758,27,12,33,41.675167,1.2628839,14,2,0.057142857,12,35,2,3,0.085714288,21,0,10.451807,9.6353102,6.3491278,5.7051773,0,250.297,19,0,0,17,0,0,0,0,2,0,0,21,13.07914,11.372033,9.3264999,7.932653,0,0.51875818,5.3923173,98,1.4646263,1.2522132,-1.2522132,0.23528597,0.24248031,19.440624,56.089561,0,0,0,14.708499,0,16.671984,122.54904,0,0,0,13.566921,2.503756,0.87464207,0.63247448,0.065452904,0.12535791,0.36752552,0.059905007,214.75121,155.2917,16.070677,30.779177,90.238686,14.708499,1.2539999,-1.253,1.2539999,-1.253,0.23524721,0.24261771,0.87464207,0.63247448,0.065452904,0.12535791,0.36752552,0.059905007,214.75121,155.2917,16.070677,30.779177,90.238686,14.708499,0.23524721,0.24261771,13.959184,6.6352043,3.5555556,9.6523895,4.4847713,2.360611,2.2783558,40.8591,18.178898,7.5694494,1,0,0,0,16,13.566921,0,0,0,204.78607,17.212255,0,3.4814701,0,7.7454643,17.468536,0,33.418941,18.868406,0,176.43184,17.643185,0,7.4825501,34.862103,0,0,16.025373,0,195.30025,25.388649,0,26.299999,0.69909084,245.53038,358.03214,4.3060002,4.5768771,-130.48122,-806.56549,-13.51537,-9.1300402,9.1300402,-0.53876001,56.430386,8.8132992,0.6738922,43.186729,0.039227135,-2.7463968,0.62845588,3.3650274,0.1030662,0.39764586,42.512836,4.3535485,-130.71288,-801.58643,-14.07673,-9.09764,9.09764,-0.639,0.75674254,3876.7786,3.9355702,4.2984972,-122.11462,-792.40131,-14.88438,-9.2410698,9.2410698,-0.61540997,497.90295,279.26724,218.63571,445.38266,52.520313,350.20114,273.95053,60.631546,76.250595,0.56088692,0.43911308,0.89451694,0.10548303,0.70335215,0.55020869,279.64017,0.97903728,0.012919286,4.007504,1.4485115,0.45550507,255.65625
mol446,O=C(Nc1c(C)cccc1C)c1[nH0]cc([nH0]c1)C(C)(C)C,84.5,11,0.45454547,0.83333331,6,3.2919841,8.4667931,994,32,12,42,59.99691,1.4284979,21,9,0.20930232,12,43,1,9,0.20930232,30,0,13.189426,11.386751,6.9891028,5.3213673,0,283.375,21,0,0,17,0,0,0,3,1,0,0,22,15.620955,12.499636,9.7867126,6.5763688,0,0.46827638,5.4594316,108,1.8374751,1.5560025,-1.5560025,0.17747007,0.20590305,70.680344,61.518311,6.6995511,8.6190128,0,12.949531,0,41.912434,93.007744,0,0,5.6825762,19.249496,0.13689101,0.88136125,0.49925479,0.078229062,0.11863878,0.50074518,0.040409714,282.43741,159.98914,25.068964,38.018494,160.46675,12.949531,1.559,-1.559,1.559,-1.559,0.17703657,0.20525979,0.88136125,0.49925479,0.078229062,0.11863878,0.50074518,0.040409714,282.43741,159.98914,25.068964,38.018494,160.46675,12.949531,0.17703657,0.20525979,17.355371,7.0507812,4.4875345,12.844377,5.1330543,3.2258313,3.1395657,48.024654,27.215347,8.4854441,3,0,0,1,13,24.932074,0,0,5.6825762,239.48383,33.048183,0,3.64324,0,56.840595,0,0,35.746861,0,0,87.358269,0,169.38683,8.4601202,23.862217,33.57106,0,11.884645,20.767498,87.358269,5.2587838,166.63008,54.880001,0.68421149,320.4559,414.16287,2.6015301,3.7873168,-147.7235,-1038.7257,14.69395,-8.9331799,8.9331799,-0.82620001,77.462448,10.290009,1.3752497,53.549248,0.13626236,0.75384092,1.486468,6.463779,0.72904867,5.5366821,52.174,3.2388117,-148.0547,-1032.651,13.67822,-9.2917299,9.2917299,-0.92386001,0.51973307,4470.8315,3.972038,3.5525498,-135.23184,-1016.4191,-3.7634001,-9.0434599,9.0434599,-0.97119999,549.95795,385.93719,164.02075,517.21893,32.73901,601.67609,255.70836,221.91644,345.96774,0.70175767,0.29824236,0.94046998,0.05953002,1.0940402,0.46495983,330.11514,0.93813366,0.041023385,4.154089,1.7064905,0.84137881,302.0625
mol448,O=C1c2ccccc2C(C)C1c1ccccc1,84.800003,8,0.5,1,4,2.7541864,7.8980927,473,28,12,31,36.277115,1.1702296,14,2,0.060606062,12,33,1,2,0.060606062,20,0,9.7591009,9.350853,5.9688668,5.7647429,0,222.28699,17,0,0,16,0,0,0,0,1,0,0,19,11.828063,10.828063,8.287694,7.7103434,0,0.56150466,5.2479277,92,1.7588781,0.95383298,-0.95383298,0.17961393,0.30548486,23.535469,38.388474,0,8.458519,0,0,0,4.4170794,129.04181,0,0,0,13.566921,0,0.93759704,0.67626595,0.062402964,0.062402964,0.32373405,0,203.84135,147.02582,13.566921,13.566921,70.382462,0,0.95599997,-0.95200002,0.95599997,-0.95200002,0.17887029,0.30567226,0.93759704,0.67626595,0.062402964,0.062402964,0.32373405,0,203.84135,147.02582,13.566921,13.566921,70.382462,0,0.17887029,0.30567226,12.055402,4.9382715,2.0618014,8.3852787,3.3489804,1.3701167,1.6518903,38.297104,16.262897,6.9458308,1,0,0,0,15,13.566921,0,0,0,182.7276,8.458519,0,3.7702,0,5.6876111,0,0,33.418941,0,8.8215923,158.78867,0,33.326015,6.83705,23.862217,0,0,18.378317,0,158.78867,5.6876111,33.326015,17.07,0.67596638,217.40828,328.84329,3.642,3.0095153,-111.04532,-708.84882,16.351521,-9.4667397,9.4667397,-0.34827,52.783482,11.050611,1.1228721,34.271954,0.047876481,-0.97048813,0.067931294,4.0312061,0.060567975,3.3139033,33.149082,2.7823324,-111.21834,-703.46637,13.4439,-9.3378401,9.3378401,-0.46169999,0.55824697,2052.1716,3.038434,2.815191,-104.26425,-696.0401,9.9118404,-9.6000299,9.6000299,-0.43842,439.1257,249.12473,190.00096,411.36417,27.761536,238.16324,180.88092,59.123764,57.282322,0.56731987,0.43268013,0.93677998,0.063220024,0.5423578,0.41191149,252.61607,0.96150094,0.1148385,2.9562569,1.3856579,1.0018113,231.1875
mol449,O=C1CCCc2[nH0](C)ccc21,85,5,0.40000001,0.66666669,3,2.1151943,6.6342177,137,15,5,22,31.524424,1.4329283,11,1,0.043478262,5,23,1,1,0.043478262,17,0,6.6314826,5.776021,3.9622586,2.8291152,0,149.19299,11,0,0,9,0,0,0,1,1,0,0,12,7.8449349,6.2675848,5.2876935,3.3914115,0,0.71860999,4.5849624,58,2.095885,0.73018038,-0.73018038,0.2257963,0.48320127,95.982483,8.5307722,0,8.458519,0,0,0,29.65753,0,0,0,0,13.566921,0,0.91314179,0.27673173,0.086858183,0.086858183,0.72326827,0,142.6293,43.224453,13.566921,13.566921,112.97177,0,0.73299998,-0.73000002,0.73299998,-0.73000002,0.22510232,0.48356164,0.91314179,0.27673173,0.086858183,0.086858183,0.72326827,0,142.6293,43.224453,13.566921,13.566921,112.97177,0,0.22510232,0.48356164,7.6388888,2.8027682,1.2098299,5.6431446,2.0002854,0.83696085,1.0261728,25.076723,14.963277,4.4020863,1,0,0,0,7,13.566921,0,0,0,119.64149,15.158071,0,1.90327,0,7.5867038,0,0,29.804539,18.868406,0,34.85754,37.736813,32.897186,4.2962499,23.862217,1.8990928,0,5.9423227,0,91.462761,5.6876111,32.897186,22,0.69963247,156.19623,213.24483,1.355,5.7219815,-79.37233,-408.5889,-3.1179299,-8.7743397,8.7743397,0.39039999,10.61268,3.1171317,0.040444471,10.335944,0.083558202,-1.4780954,-0.2706508,1.411117,0.028242724,-4.0644202,10.2955,5.0599651,-79.603775,-406.84641,-17.835171,-8.8577299,8.8577299,0.24105,0.55772835,754.82288,2.2493048,5.6761546,-73.366196,-398.52658,-23.25429,-9.0031996,9.0031996,0.29414001,340.04306,274.70358,65.33947,306.91986,33.123196,201.35773,47.697811,209.36412,153.65993,0.80784941,0.19215056,0.90259117,0.097408831,0.59215361,0.14026992,179.12968,0.95838118,0.076970205,2.0998187,1.5319161,0.58256328,155.67188
mol453,BrC(C)C(Br)C(=O)O,85,4,0.5,1,2,1.9437546,5.6679201,65,8,0,14,25.793194,1.842371,6,4,0.30769232,0,13,1,4,0.30769232,12,0,7.4380846,2.6547005,3.8948765,1.1993587,1,245.89799,8,0,2,4,0,0,0,0,2,0,0,7,6.7320509,2.7320509,3.5534179,1.2440169,0,0.75787848,3.8073549,32,3.499558,0.80848974,-0.80848974,0.33929276,0.40867376,17.061544,4.2653861,0,0,10.324173,14.708499,0,0,105.99738,0,0,0,13.566921,7.7675405,0.73304886,0.73309219,0.12282966,0.26695117,0.26690781,0.14412151,127.3243,127.33183,21.334461,46.367134,46.3596,25.032671,0.80800003,-0.80800003,0.80800003,-0.80800003,0.33910891,0.40841585,0.73304886,0.73309219,0.12282966,0.26695117,0.26690781,0.14412151,127.3243,127.33183,21.334461,46.367134,46.3596,25.032671,0.33910891,0.40841585,8,3.1111112,2.8125,12.888314,5.3723669,5.152823,8.6550941,18.744759,10.097242,3.7580853,2,0,0,2,5,0,0,0,0,121.16256,14.708499,27.133842,1.6179,0,7.7454643,32.422867,25.385227,0,0,0,0,0,125.2342,3.87398,23.862217,0,25.385227,8.5606508,0,0,7.7454643,125.2342,37.299999,1.371518,173.69144,179.28894,1.898,3.2724626,-84.256462,-307.69977,-88.870491,-11.2173,11.2173,-0.53109998,10.85614,4.7648206,-0.95861149,8.3278198,0.027376546,-2.6849759,0.68113893,0.43288618,0.33240965,-3.3779023,9.2864313,2.9939659,-84.001137,-306.67572,-89.828888,-11.58687,11.58687,-0.72793001,0.60290515,1031.9749,2.0485995,3.6817093,-80.739662,-307.60141,-94.539886,-11.40237,11.40237,-1.37218,311.39127,98.555176,212.83609,237.89273,73.498528,79.632584,171.97156,114.28091,92.338974,0.3164995,0.68350053,0.76396728,0.23603274,0.25573158,0.55226839,165.60275,1.7244655,0.28255269,1.6423743,1.0441278,0.87301528,142.59375
mol454,S=C(Cc1cccc(c1)CC(=S)C(=O)O)C(=O)O,85,10,0.5,1,5,3.1737585,8.0257387,673,23,6,28,48.367107,1.7273967,10,8,0.2857143,6,28,4,8,0.2857143,18,0,10.884028,6.7236147,5.8157873,3.7355807,0,282.34,18,0,0,12,0,0,0,0,4,0,2,18,13.706742,7.7067423,8.3967543,4.932653,0,0.50325835,5.1699252,84,2.3775036,1.5803852,-1.5803852,0.17454539,0.20780915,17.061544,79.830566,0,0,20.648346,29.416998,0,30.188908,49.019615,0,0,0,27.133842,15.535081,0.65505123,0.45335427,0.15871795,0.34494877,0.54664576,0.18623082,176.10063,121.87745,42.668922,92.734268,146.95746,50.065342,1.58,-1.58,1.58,-1.58,0.17468354,0.20759493,0.65505123,0.45335427,0.15871795,0.34494877,0.54664576,0.18623082,176.10063,121.87745,42.668922,92.734268,146.95746,50.065342,0.17468354,0.20759493,16.055555,7.5555553,5.6804733,13.580791,6.3237252,4.7172465,4.7711778,36.795929,15.12807,7.3227482,6,0,0,4,8,62.769024,0,0,0,99.268044,37.786201,54.267685,1.22454,0,17.77528,47.724434,50.770454,6.37115,37.736813,0,70.572739,0,90.384056,7.4319601,47.724434,0,50.770454,6.37115,0,108.30955,17.77528,90.384056,138.78,0.87154335,268.8349,323.95404,0.29499999,2.9963245,-144.96831,-829.0589,-88.400558,-9.4607697,9.4607697,-2.0996201,51.06205,9.0991077,-4.2502046,26.930664,0.080158032,-7.2946105,0.32263941,2.0030177,6.8436675,12.626462,31.180868,3.5142188,-148.30963,-827.64569,-90.710548,-9.87117,9.87117,-1.91752,0.75770158,3662.1265,3.6014755,2.8756235,-135.31572,-810.78723,-71.17897,-9.8069601,9.8069601,-2.58653,471.76553,293.66376,178.10178,304.64331,167.12221,463.98871,281.40082,115.56197,182.58792,0.62247819,0.37752181,0.64575154,0.35424846,0.98351556,0.59648448,279.04999,1.1908369,0.16315961,2.8069584,1.4769517,1.1338153,237.09375
mol457,OCC1C2C=CC(C2)C1CO,85.199997,5,0.40000001,0.66666669,3,2.1706996,6.6246939,140,13,0,25,32.264111,1.2905644,14,4,0.15384616,0,26,1,4,0.15384616,25,0,6.4798493,5.585422,4.2654486,3.6329932,0,154.209,11,0,0,9,0,0,0,0,2,0,0,12,7.8449349,5.8449349,5.3637033,3.9494898,0,0.71860999,4.5849624,58,2.0825765,1.0440657,-1.0440657,0.20056935,0.37804589,55.494904,25.592316,0,0,20.648346,0,0,8.701313,24.509808,0,0,0,0,15.535081,0.75954944,0.32393429,0.10323563,0.24045056,0.67606574,0.13721493,114.29834,48.746201,15.535081,36.183426,101.73557,20.648346,1.044,-1.044,1.044,-1.044,0.20019157,0.37835249,0.75954944,0.32393429,0.10323563,0.24045056,0.67606574,0.13721493,114.29834,48.746201,15.535081,36.183426,101.73557,20.648346,0.20019157,0.37835249,7.6388888,2.8027682,1.024,7.075542,2.5744472,0.93360007,1.6559644,26.779102,15.304898,4.2634473,2,0,0,2,9,0,0,0,0,100.37659,0,27.133842,0.4093,50.770454,0,0,41.852516,17.643185,0,0,35.286369,18.868406,0,4.1888599,0,50.770454,17.643185,0,0,54.154774,41.852516,0,40.459999,0.71028298,150.48177,217.10924,-0.252,2.4623723,-86.104568,-474.39432,-70.174088,-9.5213499,9.5213499,1.28453,54.368404,33.522583,-0.46438915,18.288612,0.020463135,-3.6340911,-0.40198043,3.5036199,3.4084589,-0.5648945,18.753,1.8939149,-86.422577,-466.00137,-58.511848,-9.5316,9.5316,1.09881,0.63537544,663.10156,2.0736487,2.7794437,-81.04348,-464.7977,-60.935249,-9.7729197,9.7729197,1.04238,330.31595,263.49765,66.818298,268.48013,61.835796,275.09152,69.758301,196.67934,205.33324,0.79771399,0.20228602,0.81279802,0.18720198,0.83281338,0.21118662,178.2308,0.95940274,0.42851862,1.6617771,1.3708916,1.0878215,160.73438
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mol468,S=C(N1CCOCC1)c1ccccc1OC,86,8,0.5,1,4,2.804951,7.7122855,432,23,6,31,49.957176,1.6115218,15,4,0.125,6,32,1,4,0.125,25,0,10.126284,7.6378284,5.735508,3.0773504,0,237.323,16,0,0,12,0,0,0,1,2,0,1,17,11.380469,8.3889055,7.8256984,3.9831634,0,0.56510133,5.0874629,78,1.9313656,1.2401346,-1.2401346,0.087936893,0.30417514,70.65239,85.28035,31.384512,0,0,0,0,20.930517,36.764713,0,0,0,0,5.0075121,0.97997153,0.25079089,0.020028448,0.020028448,0.74920911,0,245.01248,62.70274,5.0075121,5.0075121,187.31726,0,1.238,-1.24,1.238,-1.24,0.088045232,0.30403227,0.97997153,0.25079089,0.020028448,0.020028448,0.74920911,0,245.01248,62.70274,5.0075121,5.0075121,187.31726,0,0.088045232,0.30403227,12.456747,6.0743804,3.0297265,11.139965,5.3891511,2.6719167,3.7521849,36.725895,23.350105,6.72293,2,0,0,0,10,33.888268,0,0,0,185.81691,19.637888,0,1.4749,10.999887,3.8376627,10.999887,78.731674,3.185575,35.383869,0,70.572739,0,50.435455,6.7087002,10.999887,14.124202,0,8.4290028,0,70.572739,79.445023,80.575897,53.790001,0.75262243,250.01999,315.32809,1.182,4.6286812,-120.72328,-750.08099,-25.778681,-8.2163296,8.2163296,-0.11164,62.853825,11.140527,4.1898642,40.486,0.028056597,-2.940244,1.3800589,4.226676,0.26331407,5.5925059,36.296139,4.1023617,-122.5358,-747.07336,-24.75563,-8.7001896,8.7001896,-0.23373,0.60238338,1982.0864,2.889957,5.1679182,-112.18573,-733.3335,-16.16329,-8.4710703,8.4710703,-0.63761997,450.16748,378.16507,72.002419,434.1897,15.977777,468.16837,89.282997,306.16266,378.88538,0.84005415,0.15994585,0.96450704,0.03549296,1.0399871,0.19833285,260.45212,1.0302993,0.18199067,2.6413214,1.6318784,1.1267973,230.34375
mol470,O=C1C(CC1=C(C)C)=C(C)C,86.5,6,0.5,1,3,2.4360549,6.5930772,158,13,0,25,29.574156,1.1829662,14,4,0.16,0,25,3,6,0.23999999,22,0,7.615355,7.2071066,3.911231,3.7071068,0,150.22099,11,0,0,10,0,0,0,0,1,0,0,11,8.5938578,7.5938582,5.036581,4.4592309,0,0.68403846,4.4594316,54,2.415391,0.59798771,-0.59798771,0.31066799,0.48046157,72.833794,0,0,8.458519,0,0,0,74.990707,4.4170794,0,0,0,13.566921,0,0.92214864,0.53351867,0.077851333,0.077851333,0.46648133,0,160.7001,92.974709,13.566921,13.566921,81.292313,0,0.59299999,-0.597,0.59299999,-0.597,0.31365937,0.48073703,0.92214864,0.53351867,0.077851333,0.077851333,0.46648133,0,160.7001,92.974709,13.566921,13.566921,81.292313,0,0.31365937,0.48073703,9.090909,3.1640625,1.6,7.0900249,2.399437,1.1831275,1.5465516,27.737103,16.262897,4.6338787,1,0,0,0,9,13.566921,0,0,0,142.27646,8.458519,0,2.632,0,5.6876111,23.862217,0,0,12.7423,0,0,18.868406,133.30406,4.6371999,23.862217,0,0,12.7423,0,18.868406,5.6876111,133.30406,17.07,0.64288443,174.26703,233.66719,1.3049999,2.7333462,-77.722145,-405.55252,-4.5061698,-9.6728802,9.6728802,-0.20708001,5.0547915,4.0558825,0.7151382,9.2299767,6.7427445e-06,-2.7114294,-0.24555285,0.91426438,0.022257196,-8.899786,8.5148392,2.4493511,-78.001129,-403.38608,-20.153521,-10.01325,10.01325,-0.44521999,0.57911259,1030.415,2.6190319,2.5897517,-73.452225,-398.56152,-20.01799,-9.7143402,9.7143402,-0.26073,379.78497,260.68021,119.10478,357.34766,22.437328,154.58336,71.105553,141.57541,83.477806,0.68638891,0.31361109,0.94092095,0.059079032,0.40702862,0.18722582,209.95813,0.83980989,0.039090086,2.8346016,1.4423752,0.56043512,178.875
mol471,OC1c2ccccc2C=C1C,86.5,5,0.40000001,0.66666669,3,2.1474566,6.6291604,138,15,6,21,25.800104,1.2285764,10,2,0.090909094,6,22,1,2,0.090909094,15,0,6.4113154,5.9641018,3.7402496,3.4820509,0,146.189,11,0,0,10,0,0,0,0,1,0,0,12,7.8449349,6.8449349,5.2876935,4.7103434,0,0.71860999,4.5849624,58,2.0908773,0.77469862,-0.77469862,0.27194718,0.49416953,12.796158,25.592316,4.9049287,0,10.324173,0,0,25.373297,61.274521,0,0,0,0,7.7675405,0.87778586,0.63779968,0.052471705,0.12221411,0.36220032,0.069742404,129.94122,94.415359,7.7675405,18.091713,53.617577,10.324173,0.77600002,-0.77499998,0.77600002,-0.77499998,0.27190721,0.49419355,0.87778586,0.63779968,0.052471705,0.12221411,0.36220032,0.069742404,129.94122,94.415359,7.7675405,18.091713,53.617577,10.324173,0.27190721,0.49419355,7.6388888,2.8027682,1.2098299,5.5528107,1.9644289,0.82048529,0.99164557,25.069929,10.93207,4.4734054,1,0,0,1,10,0,0,0,0,123.53506,0,13.566921,2.2323999,25.385227,0,0,0,6.37115,3.185575,0,70.572739,24.111834,33.326015,4.5163798,0,25.385227,0,16.025373,0,70.572739,17.643185,33.326015,20.23,0.6789664,148.03293,215.3111,2.0109999,1.6694313,-75.348381,-380.4104,-1.7944,-8.8072395,8.8072395,-0.12931,27.1392,14.219881,0.72491574,15.606164,0.0048697605,-1.959313,-0.96549398,1.8912323,0.095324643,-3.6174519,14.881248,1.2901787,-75.52874,-379.0163,-12.02726,-8.8217297,8.8217297,-0.30081999,0.33063629,764.92841,2.2874577,1.6264123,-70.766991,-372.74011,-6.3517499,-8.9317398,8.9317398,-0.22651,339.59232,196.00552,143.58678,299.83231,39.760021,152.1003,111.27975,52.418747,40.820534,0.57717896,0.42282107,0.88291836,0.11708163,0.44789085,0.32768631,178.94975,0.92160124,0.040288184,2.3832138,1.4163831,0.47835672,158.625
mol473,O=C1[nH0+]2ccccc2Cc2cc(C)cc(C)c12,86.5,8,0.5,1,4,2.6874769,7.9063091,458,30,12,31,41.673759,1.3443148,14,2,0.060606062,12,33,1,2,0.060606062,20,0,10.02667,9.1712084,5.810019,4.9004827,0,224.28299,17,0,0,15,0,0,0,1,1,0,0,19,11.991199,10.413849,8.1647034,6.5124388,1,0.56150466,5.2479277,94,1.8114474,1.5613036,-0.56130362,0.32249394,0.3105846,56.391323,21.326929,29.919392,0,0,0,12.949531,68.630783,36.764713,0,0,0,0,0,0.94269681,0.46638751,0,0.057303205,0.53361249,0.057303205,213.03314,105.39549,0,12.949531,120.58717,12.949531,1.564,-0.56099999,1.564,-0.56099999,0.32225063,0.31016043,0.94269681,0.46638751,0,0.057303205,0.53361249,0.057303205,213.03314,105.39549,0,12.949531,120.58717,12.949531,0.32225063,0.31016043,12.055402,4.5918369,2.0618014,8.3158751,3.0863533,1.3572525,1.5097488,37.6371,18.242899,6.8481197,1,0,1,0,13,13.566921,0,0,0,182.80153,19.649082,0,2.18361,1.8990928,5.2587838,0,0,39.361263,18.868406,0,105.43027,0,66.652031,6.50875,25.761309,0,0,15.499047,0,124.29868,5.2587838,66.652031,20.950001,0.68953323,225.98267,325.26785,3.369,6.6087184,-114.18668,-725.80176,169.47914,-12.83655,12.83655,-5.4837699,60.124821,4.3120961,7.4041867,50.828278,0.0042943647,-41.386139,0.78004473,4.5810928,0.27475518,-0.38098487,43.424091,6.8906631,-114.37858,-720.20764,167.45377,-12.8251,12.8251,-5.5959702,1.1404589,2052.752,3.0253112,6.5701952,-105.88895,-709.56604,157.66698,-12.94579,12.94579,-5.7143698,441.76074,302.45343,139.30734,430.67163,11.089127,473.03714,78.151413,163.14609,394.88574,0.68465436,0.31534564,0.97489786,0.025102109,1.0707994,0.17690891,245.58176,0.94596756,0.016760146,3.0563033,1.8579344,0.39567202,237.09375
mol476,N#CC(=Nc1ccccc1)C#N,86.5,7,0.42857143,0.75,4,2.6552029,6.8411775,214,13,6,17,24.593016,1.446648,5,3,0.17647059,6,17,1,4,0.23529412,8,2,6.2283921,4.8867512,3.3051107,2.4106836,0,155.16,12,0,0,9,0,0,0,3,0,0,0,12,8.8115549,6.1044478,5.8637033,3.6329932,0,0.65002245,4.5849624,52,2.2163363,0.85732901,-0.85732901,0.2533268,0.26433659,0,28.026482,40.59901,0,6.6995511,0,0,24.509808,36.764713,0,35.484978,5.6825762,0,0,0.93034637,0.57627124,0.031966407,0.069653645,0.42372879,0.037687235,165.38499,102.44208,5.6825762,12.382127,75.325043,6.6995511,0.85699999,-0.85900003,0.85699999,-0.85900003,0.25320888,0.26426077,0.93034637,0.57627124,0.031966407,0.069653645,0.42372879,0.037687235,165.38499,102.44208,5.6825762,12.382127,75.325043,6.6995511,0.25320888,0.26426077,10.083333,5.6122451,3.515625,5.5528107,2.8965304,1.7226435,1.3403237,22.473965,8.1060352,4.6377802,3,0,0,0,7,41.167557,0,0,0,119.64149,13.399102,0,1.806268,0,2.7567475,0,95.322205,0,16.78553,0,88.215919,0,2.7567475,4.4762998,0,78.904243,0,33.203491,2.7567475,88.215919,2.7567475,0,59.939999,0.72636628,177.76712,213.61122,0.52600002,3.1463161,-79.74073,-366.42581,123.79662,-9.8914099,9.8914099,-1.0996,30.003231,6.580214,1.2838726,18.656458,0.010763982,-1.0937296,-0.068088897,1.1854162,0.11363972,3.6384676,17.372585,2.8900676,-79.769142,-366.38675,113.0203,-9.6941795,9.6941795,-1.0634201,0.41982189,1049.8121,2.6011531,3.4190915,-70.538292,-352.67441,122.49185,-9.9541702,9.9541702,-1.29106,356.80688,170.4498,186.35709,342.53696,14.269925,146.07549,160.08073,15.907284,14.005257,0.47770885,0.52229118,0.96000659,0.039993413,0.40939647,0.44864812,182.48482,0.98602319,0.12568887,2.3405516,1.1963831,0.82978702,157.35938
mol477,O=C(OCCCC)C1=C(NC(C)=C(C(=O)OCCCC)C1c1occc1)C,87,14,0.5,1,7,3.3746986,9.2506533,1803,41,5,56,80.482117,1.4371808,29,15,0.2631579,5,57,4,15,0.2631579,48,0,16.593283,14.052042,9.5692539,7.2355809,0,375.465,27,0,0,21,0,0,0,1,5,0,0,28,19.81119,14.982763,13.006437,8.3104954,0,0.39086518,5.8073549,130,2.1855254,2.2715881,-2.2715881,0.12854514,0.20551775,102.97221,78.416862,21.342918,0,0,29.416998,0,79.407791,54.89798,0,0,0,27.270733,7.5112681,0.83999723,0.42141646,0.086686976,0.16000278,0.57858354,0.073315814,337.03775,169.08777,34.782001,64.198997,232.14899,29.416998,2.2739999,-2.2720001,2.2739999,-2.2720001,0.12840809,0.20554577,0.83999723,0.42141646,0.086686976,0.16000278,0.57858354,0.073315814,337.03775,169.08777,34.782001,64.198997,232.14899,29.416998,0.12840809,0.20554577,23.280613,11.869978,6.237401,18.801125,9.5024137,4.9608755,6.6168914,61.406998,40.027004,10.513651,2,0,0,1,16,27.133842,0,0,5.6825762,285.2858,58.785889,0,4.2010002,18.01075,15.490929,69.724205,41.852516,5.4488211,21.391991,4.4107962,55.192799,75.473625,133.30406,10.17187,79.231552,0,18.01075,21.744263,0,130.66643,57.343445,133.30406,77.769997,0.71362352,401.23676,526.13879,4.0669999,4.5477872,-212.35039,-1706.1262,-171.64999,-8.6514502,8.6514502,-0.14663,34.725159,12.637516,-3.6083214,27.655544,0.035907581,-2.7455838,-0.25347191,3.4870005,1.5406693,-8.8373384,31.263866,3.9874375,-213.09464,-1687.7341,-171.48141,-8.8045902,8.8045902,-0.25279,0.34608805,6408.6284,4.1314054,4.1188869,-197.99547,-1681.3015,-176.74367,-8.63943,8.63943,-0.19948,686.68433,506.85101,179.83336,631.45197,55.232403,1152.5792,408.58139,327.01764,743.9978,0.73811352,0.26188648,0.91956651,0.080433466,1.6784701,0.59500611,439.67456,0.99218625,0.12135451,4.1571298,2.1870136,1.4481767,378.42188
mol478,[nH0]1c(C)cc2ccccc2c1c1ccccc1,87,8,0.5,1,4,2.7475598,7.9017339,480,26,16,30,35.101002,1.1700333,13,2,0.0625,17,32,0,2,0.0625,15,0,9.7207165,9.2735023,5.7625976,5.3153839,0,219.28699,17,0,0,16,0,0,0,1,0,0,0,19,11.664926,10.957819,8.3433371,7.5268402,0,0.56150466,5.2479277,90,1.7221422,0.8378734,-0.8378734,0.094212659,0.29986906,23.912788,49.353413,0,0,0,0,0,33.211121,110.29414,0,0,0,5.6825762,0,0.97445506,0.67064565,0.025544945,0.025544945,0.32935435,0,216.77145,149.18784,5.6825762,5.6825762,73.266197,0,0.83700001,-0.838,0.83700001,-0.838,0.094384708,0.29952267,0.97445506,0.67064565,0.025544945,0.025544945,0.32935435,0,216.77145,149.18784,5.6825762,5.6825762,73.266197,0,0.094384708,0.29952267,12.055402,5.3254437,2.5599999,7.9409904,3.406234,1.5991392,1.5911101,37.92831,15.531691,7.1223993,1,0,0,0,14,5.6825762,0,0,0,194.11902,13.399102,0,4.2102199,0,16.78553,0,0,2.7567475,0,0,187.5201,0,33.326015,7.1915998,0,16.78553,0,2.7567475,11.088251,176.43184,0,33.326015,12.89,0.66206914,222.45403,331.21466,4.2818999,1.6295564,-105.51384,-668.78125,74.677399,-8.7976503,8.7976503,-0.53737003,55.844475,1.6971678,0.15821418,41.364243,0.00029545435,-0.46256617,-0.39049879,5.1949358,0.082897983,7.9783325,41.206028,1.9288012,-105.61342,-665.4873,61.926201,-8.7749996,8.7749996,-0.62142003,0.25853306,1988.5323,3.0113406,1.711733,-97.883499,-654.44958,65.264236,-8.9838104,8.9838104,-0.66562998,457.99393,265.89865,192.09525,451.21078,6.7831373,222.55717,160.97581,73.803413,61.581364,0.58057249,0.41942751,0.98518944,0.014810541,0.48593917,0.35148025,257.16946,0.91031766,0.11434975,2.7511106,2.0323911,0.9303056,240.89062
mol482,O=C1OC(NC1=CC(C)C)c1ccccc1,87,9,0.44444445,0.80000001,5,2.945709,7.6859541,454,20,6,31,44.87101,1.4474519,15,4,0.125,6,32,2,5,0.15625,24,0,9.4352989,8.1188021,5.4086933,4.2260675,0,217.26799,16,0,0,13,0,0,0,1,2,0,0,17,11.543606,9.1293917,7.6647038,5.4543605,0,0.56510133,5.0874629,80,1.8543772,1.2985806,-1.2985806,0.23576292,0.22070974,29.857702,36.557255,18.014954,0,0,0,14.708499,2.2085397,111.02478,0,0,0,16.207567,0,0.86474687,0.56628442,0.070905671,0.13525315,0.43371561,0.064347468,197.66322,129.44089,16.207567,30.916067,99.138405,14.708499,1.302,-1.3,1.302,-1.3,0.23502304,0.22076923,0.86474687,0.56628442,0.070905671,0.13525315,0.43371561,0.064347468,197.66322,129.44089,16.207567,30.916067,99.138405,14.708499,0.23502304,0.22076923,12.456747,5.5576558,3.25,9.4653683,4.1386857,2.3836906,2.4483864,35.585896,19.932104,6.3185143,1,0,0,1,11,13.566921,0,0,5.6825762,171.03447,23.911806,0,2.467,18.01075,7.7454643,34.862103,0,7.5963712,2.7567475,0,105.85911,6.0398216,66.652031,6.1442699,34.862103,0,22.421547,11.982144,0,105.85911,7.7454643,66.652031,38.330002,0.70494926,228.5793,308.20374,3.0339999,4.0878239,-117.86602,-699.29211,-37.196678,-9.4826298,9.4826298,-0.11307,38.638245,15.419591,1.3712204,23.435324,0.007387266,-2.3038068,0.22266607,2.6758714,0.21969923,-3.1225963,22.064104,4.081284,-118.19694,-696.3974,-46.064381,-9.5982399,9.5982399,-0.27340999,0.6968627,2306.782,3.2584076,3.8580182,-109.31521,-685.78076,-50.681709,-9.3853197,9.3853197,-0.23089001,458.79538,287.06,171.73538,403.95544,54.839928,373.75211,223.256,115.32461,150.49611,0.62568194,0.37431803,0.88046974,0.11953025,0.8146379,0.48661345,257.93188,0.96987873,0.091404289,3.4333897,1.2663794,1.0380216,224.01562
mol483,BrC(C(=O)NC1CCCCC1)(C(F)(F)F)C(F)(F)F,87,8,0.5,1,4,2.868139,8.228075,660,33,0,31,61.831478,1.9945638,12,5,0.16129032,0,31,1,5,0.16129032,30,0,11.25288,6.112884,6.4251699,3.5664966,1,356.104,19,0,1,10,0,6,0,1,1,0,0,19,14.897341,6.1902347,8.4990187,3.6051717,0,0.48546076,5.2479277,98,2.8646498,1.9080384,-1.9080384,0.22109653,0.18426563,45.79982,4.2653861,0,8.6190128,0,12.949531,18.091003,17.402626,69.72879,0,71.451813,0,13.566921,0.13689101,0.82922775,0.65755451,0.052302271,0.17077225,0.34244549,0.11846999,217.26746,172.28705,13.703812,44.744347,89.724754,31.040535,1.91,-1.908,1.91,-1.908,0.22094241,0.18448637,0.82922775,0.65755451,0.052302271,0.17077225,0.34244549,0.11846999,217.26746,172.28705,13.703812,44.744347,89.724754,31.040535,0.22094241,0.18448637,17.052631,5.7800002,3.5555556,17.408211,5.9075375,3.6373651,5.4126134,33.895515,23.244484,5.9775534,1,0,0,1,16,13.566921,0,0,5.6825762,218.9097,12.949531,0,3.6935999,18.01075,20.777815,27.844185,0,0,0,0,0,94.342026,135.71477,5.8783698,23.862217,89.760681,33.529781,3.9819686,0,94.342026,5.2587838,45.954094,29.1,1.1502113,262.01181,309.59875,3.86852,4.7168393,-227.20679,-1243.4084,-352.1702,-10.57886,10.57886,-1.37527,19.312038,5.6377659,-5.5990872,13.078369,0.013861259,-3.324774,0.11389689,1.3138176,1.0430546,-0.84567273,18.677456,4.721005,-225.65717,-1231.455,-320.60184,-11.06496,11.06496,-1.8539701,0.56136316,3305.4194,3.0466661,4.3609967,-209.19785,-1199.8313,-361.52002,-10.21789,10.21789,-2.1298499,447.05627,186.20909,260.84717,422.27991,24.776358,355.65936,497.69641,74.638084,142.03705,0.41652271,0.58347726,0.94457889,0.055421118,0.79555839,1.1132747,269.28879,1.5127211,0.092634827,2.9608364,1.3024684,0.90115923,235.40625
mol487,Brc1cc(Br)c(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1,87.5,8,0.5,1,4,2.892611,8.67733,954,33,16,36,56.572575,1.5714605,14,6,0.15789473,16,38,0,6,0.15789473,22,0,15.233084,10.041451,8.3461571,5.342093,0,426.104,22,0,2,17,0,0,0,0,3,0,0,24,15.853006,11.438793,10.452397,7.0873537,0,0.46637034,5.5849624,118,1.8114964,1.5489891,-1.5489891,0.14033027,0.29941714,32.305271,38.316223,33.834076,0,10.324173,0,0,154.64963,43.624847,0,0,0,0,12.775052,0.92910635,0.64773041,0.039207812,0.070893645,0.35226959,0.031685837,302.73004,211.04953,12.775052,23.099226,114.77975,10.324173,1.548,-1.548,1.548,-1.548,0.14018089,0.2997416,0.92910635,0.64773041,0.039207812,0.070893645,0.35226959,0.031685837,302.73004,211.04953,12.775052,23.099226,114.77975,10.324173,0.14018089,0.2997416,16.84375,6.8571429,3.5916824,15.458867,6.2664247,3.2720895,4.403265,47.761101,21.716898,9.3071175,1,0,0,1,14,0,0,0,0,249.83907,47.30011,13.566921,6.0468402,25.385227,0,0,0,24.980858,19.014692,4.4107962,111.96931,0,163.80365,9.2789803,19.014692,25.385227,0,34.635082,6.110209,105.85911,0,158.56021,46.509998,0.98177922,325.82928,434.01202,4.7410002,3.1646698,-174.93768,-1150.4337,-3.4404299,-9.0414696,9.0414696,-0.24405,26.991896,4.2948565,-8.132494,16.868315,0.015828386,-2.5725174,0.61565131,3.2371843,1.1662345,1.96006,25.000809,2.5471759,-174.82248,-1141.0435,-38.54932,-9.0360003,9.0360003,-0.49287999,0.53033364,5959.9673,3.7399356,2.8358006,-165.4622,-1137.281,-21.74118,-9.1103296,9.1103296,-0.25593999,594.33325,255.36203,338.97122,581.57922,12.754049,395.30042,524.72742,83.609184,129.42702,0.42966136,0.57033867,0.9785406,0.021459423,0.66511577,0.8828842,353.89618,1.3220214,0.30109209,2.589649,2.3739164,1.4209886,322.3125
mol488,O=C1OC(=CC1=Cc1oc(C)cc1)CC(C)C,87.5,10,0.5,1,5,3.0993981,7.8503747,561,19,5,33,44.40715,1.3456712,16,6,0.17647059,5,34,3,7,0.20588236,26,0,10.318603,9.0938578,5.7525072,4.7318864,0,232.27899,17,0,0,14,0,0,0,0,3,0,0,18,12.413849,9.9996357,8.0417137,5.8313704,0,0.54234898,5.1699252,86,1.7855282,1.2378337,-1.2378337,0.24127871,0.37206462,51.184631,27.728603,16.917038,0,0,14.708499,0,76.468605,37.495354,0,0,0,16.070677,2.503756,0.86307669,0.54525232,0.076413728,0.13692331,0.45474765,0.060509589,209.79424,132.53839,18.574432,33.282932,110.53877,14.708499,1.239,-1.2359999,1.239,-1.2359999,0.24132365,0.37297735,0.86307669,0.54525232,0.076413728,0.13692331,0.45474765,0.060509589,209.79424,132.53839,18.574432,33.282932,110.53877,14.708499,0.24132365,0.37297735,13.432098,5.7600002,3.7288942,10.037908,4.2190266,2.6878021,2.491188,37.714687,22.281313,6.6125565,1,0,0,0,10,13.566921,0,0,0,171.68491,45.091568,0,3.45822,0,7.7454643,34.862103,0,15.308438,17.93635,0,52.929554,36.511589,99.978043,6.5051999,44.36945,0,4.4107962,19.326645,0,71.797958,25.388649,99.978043,39.439999,0.71031767,243.07716,327.0072,3.1110001,3.1839809,-128.87859,-760.43225,-53.342651,-8.5934401,8.5934401,-1.04435,24.850792,20.622404,-3.7616329,7.328855,0.047393683,-4.1841865,-0.44029546,1.7361304,0.16522713,-4.443697,11.090488,3.1024148,-129.31912,-755.26923,-78.876503,-8.7521296,8.7521296,-1.05785,0.46218833,3155.7981,3.6859517,3.109956,-120.7776,-748.22156,-72.49099,-8.6907101,8.6907101,-1.08223,485.89474,312.29718,173.59756,429.06723,56.827534,386.93622,214.56659,138.69963,172.36963,0.642726,0.357274,0.88304561,0.11695441,0.79633754,0.44159067,273.74332,0.99925089,0.029923974,4.1599584,1.2285998,0.71961236,232.45312
mol494,[Si](OC1(C#N)c2ccccc2CCc2ccccc2C1(O[Si](C)(C)C)C#N)(C)(C)C,88,8,0.375,0.60000002,5,2.8150067,9.6278095,1879,60,12,60,91.167618,1.5194603,30,12,0.19354838,12,62,0,12,0.19354838,48,2,20.74394,16.033016,17.192015,6.1118073,0,434.686,30,0,0,24,0,0,0,2,2,0,0,32,22.208897,17.794682,13.97904,8.1506138,0,0.37005648,6,164,2.2481468,1.9230534,-1.9230534,0.12010098,0.17034346,98.255569,34.123089,59.783451,0,0,0,0,141.72714,98.03923,0,35.484978,0,0,9.496006,0.98008847,0.59706795,0.019911548,0.019911548,0.40293205,0,467.41345,284.74734,9.496006,9.496006,192.16211,0,1.916,-1.918,1.916,-1.918,0.12056367,0.17101148,0.98008847,0.59706795,0.019911548,0.019911548,0.40293205,0,467.41345,284.74734,9.496006,9.496006,192.16211,0,0.12056367,0.17101148,24.638672,9.0944004,4.8595042,22.225266,8.1732397,4.3558502,6.0550804,76.807793,66.908211,13.699755,4,0,0,0,26,44.980984,0,0,0,410.57462,0,0,6.2491078,0,37.685028,10.828566,95.322205,12.7423,37.736813,0,141.14548,0,171.32101,12.397,10.828566,62.118713,0,45.945793,0,178.88228,0,209.00604,66.040001,0.69798905,476.90945,622.76904,2.52774,2.5814478,-204.17989,-1958.4662,-46.749722,-9.2548904,9.2548904,0.13278,111.32749,24.170774,2.2707572,65.476501,0.047067132,-0.89259738,-13.735179,25.701811,0.244496,9.6665154,63.20575,2.68365,-205.02805,-1936.9994,-53.621189,-9.3358402,9.3358402,-0.18162,0.3746931,5304.394,3.4932532,3.1369352,-189.23582,-1911.5074,-62.081791,-9.3639202,9.3639202,0.032269999,649.49615,390.94113,258.55499,649.49615,0,749.04321,495.90848,132.38614,253.13474,0.60191447,0.3980855,1,0,1.1532682,0.76352799,483.1951,0.9567008,0.60832703,2.6712353,2.2747917,2.0834386,454.35938
mol498,Clc1ccccc1C=C(C#N)C(=O)OCC,88,9,0.44444445,0.80000001,5,2.9250064,7.704535,463,21,6,26,43.972603,1.6912539,10,6,0.23076923,6,26,2,7,0.26923078,17,1,9.4914618,7.0938582,5.0992842,3.6118073,0,235.67,16,0,0,12,1,0,0,1,2,0,0,16,11.966255,8.2591486,7.6850705,4.9150147,0,0.54356444,5,72,2.4328346,1.1369294,-1.1369294,0.2675409,0.27370852,17.315905,44.808994,22.508045,0,0,0,14.708499,45.466026,66.346657,0,17.742489,0,13.566921,2.503756,0.87435395,0.59447056,0.065603361,0.12564607,0.40552941,0.060042705,214.18813,145.62585,16.070677,30.779177,99.341446,14.708499,1.136,-1.136,1.136,-1.136,0.26760563,0.27376762,0.87435395,0.59447056,0.065603361,0.12564607,0.40552941,0.060042705,214.18813,145.62585,16.070677,30.779177,99.341446,14.708499,0.26760563,0.27376762,14.0625,7.3499999,4.4236112,10.630298,5.4429507,3.2254326,3.6162617,32.671928,14.88607,6.4377789,2,0,0,0,12,31.30941,0,0,0,189.32768,17.212255,0,2.8363841,0,7.7454643,34.862103,68.587364,3.185575,3.185575,0,74.073341,17.643185,72.474655,6.2014999,34.862103,31.059357,0,22.972897,3.5006065,70.572739,46.314907,72.474655,50.09,0.78993666,244.9673,298.34036,2.8280001,4.8281922,-125.50903,-669.18787,-21.09586,-9.9057503,9.9057503,-0.84402001,35.227291,4.1366043,-1.0192156,25.34037,0.0011157538,-1.5090724,0.53201646,1.8385209,0.12791036,3.3786652,26.359585,5.0270052,-124.89938,-663.13098,-21.30621,-9.9924002,9.9924002,-0.87165999,0.5794661,2352.3467,3.1593556,4.8673396,-114.49771,-653.64258,-12.93122,-9.6980801,9.6980801,-0.98010999,458.70822,232.48167,226.22653,418.51886,40.189365,264.09918,256.99335,6.2551422,7.1058416,0.50681823,0.49318179,0.91238576,0.087614223,0.57574546,0.56025451,252.99963,1.0701631,0.09919332,3.3267949,1.2705998,1.047773,220.21875
mol501,O=C1OC(=CC1=Cc1oc(cc1)c1ccccc1OC)CC(C)C,88.5,13,0.46153846,0.85714287,7,3.5170431,8.8500338,1479,33,11,44,59.337868,1.3485879,20,8,0.17391305,11,46,3,9,0.19565217,32,0,14.036252,12.403259,7.9422297,6.3092365,0,324.37601,24,0,0,20,0,0,0,0,4,0,0,26,17.104084,13.982763,11.562881,8.2371836,0,0.43739632,5.7004399,124,1.4789766,1.7676798,-1.7676798,0.16895759,0.25758389,65.594673,66.044823,16.917038,0,0,14.708499,0,82.230736,62.005161,0,0,0,16.070677,5.0075121,0.89108652,0.50311804,0.064149506,0.10891346,0.49688193,0.044763949,292.79242,165.31409,21.07819,35.78669,163.26503,14.708499,1.768,-1.766,1.768,-1.766,0.16911764,0.25764439,0.89108652,0.50311804,0.064149506,0.10891346,0.49688193,0.044763949,292.79242,165.31409,21.07819,35.78669,163.26503,14.708499,0.16911764,0.25764439,18.781065,8.5895061,4.8034024,13.77442,6.207952,3.4350367,3.5629559,51.743858,28.570141,9.2906771,1,0,0,0,15,13.566921,0,0,0,243.3774,56.053844,0,4.8253999,10.999887,7.7454643,34.862103,0,9.8596172,53.320217,0,132.13669,36.511589,71.895454,9.2302999,44.36945,10.999887,4.4107962,19.121252,8.6343956,142.3707,25.388649,102.0359,48.669998,0.71662742,328.57913,452.64246,4.7270002,3.6109686,-178.43411,-1215.8689,-56.065418,-8.2185497,8.2185497,-1.0809799,59.63028,28.69503,-2.8246815,32.174263,0.039170459,-4.1666064,0.19463225,4.5024014,0.31435472,-5.9752145,34.998943,3.7087452,-178.94879,-1208.2665,-76.814407,-8.2729502,8.2729502,-1.04083,0.50457025,7269.4678,4.7339859,3.254823,-166.964,-1195.8597,-72.245392,-8.3365602,8.3365602,-1.1148,610.27454,407.32156,202.95297,550.42419,59.850334,720.14453,358.41495,204.36859,361.72958,0.66743988,0.33256012,0.90192884,0.098071165,1.1800337,0.58730114,362.14206,0.98072863,0.016440412,5.1843448,1.6837844,0.66473758,330.75
mol502,O=C[nH0]1c2ccccc2c(C)c1C,88.5,6,0.5,1,3,2.3080299,7.1322675,218,21,9,24,33.931606,1.4138168,11,3,0.12,10,25,1,3,0.12,14,0,7.7422132,6.8867512,4.268465,3.3273504,0,173.215,13,0,0,11,0,0,0,1,1,0,0,14,9.4222851,7.8449349,6.2532187,4.4711971,0,0.64772749,4.8073549,68,2.1646554,0.85583526,-0.85583526,0.25596476,0.33493561,34.500408,23.761095,4.2653861,0,22.995895,0,0,51.958797,36.764713,0,0,0,13.566921,0,0.80532354,0.54463917,0.07223624,0.19467649,0.45536083,0.12244024,151.2504,102.29043,13.566921,36.562817,85.522781,22.995895,0.85600001,-0.85600001,0.85600001,-0.85600001,0.25584114,0.33528039,0.80532354,0.54463917,0.07223624,0.19467649,0.45536083,0.12244024,151.2504,102.29043,13.566921,36.562817,85.522781,22.995895,0.25584114,0.33528039,9.5510206,3.6300001,1.4268727,6.45082,2.3618262,0.89907283,1.1719781,28.596724,14.963277,5.3009858,1,0,0,0,9,13.566921,0,0,0,153.01744,13.399102,0,2.2964399,0,1.8990928,43.578609,0,5.9423227,0,0,75.289841,0,66.652031,5.35605,23.862217,1.8990928,0,5.9423227,4.7171016,70.572739,0,86.368423,22,0.69203019,187.81322,250.29977,2.6359999,1.780013,-90.461418,-493.64386,13.74435,-8.56668,8.56668,-0.24538,27.366837,4.0253243,-0.62299633,20.62813,2.8430597e-05,-1.8922145,-0.43778569,3.1501191,2.5431778,0.0010216992,21.251125,1.644312,-90.664322,-491.58649,-0.33092001,-8.6276102,8.6276102,-0.34029001,0.51226711,1086.3762,2.5043635,1.5919026,-83.628342,-481.69574,-8.7427902,-8.6222496,8.6222496,-0.35843,369.69241,231.45125,138.24117,313.84198,55.850426,198.12227,118.33443,93.210083,79.787834,0.62606436,0.37393564,0.84892732,0.1510727,0.53591108,0.32008889,201.8573,0.92892241,0.024833051,2.2987404,1.8462229,0.36224717,186.46875
mol503,OC1OC2(CCCCC2)Cc2ccccc21,88.599998,8,0.5,1,4,2.6831167,7.7187243,397,26,6,34,42.612118,1.2532976,18,1,0.027777778,6,36,0,1,0.027777778,30,0,9.4848537,8.6293917,6.2282643,5.5302391,0,218.29599,16,0,0,14,0,0,0,0,2,0,0,18,11.010225,9.3031187,7.7912235,6.4520717,0,0.58587331,5.1699252,88,1.7459025,1.1752781,-1.1752781,0.18107601,0.3090899,62.094486,21.326929,0,11.154908,10.324173,0,0,19.611166,75.123558,0,0,0,0,10.271297,0.90188265,0.50025135,0.04893272,0.098117344,0.49974865,0.049184624,189.31105,105.00602,10.271297,20.595469,104.9005,10.324173,1.177,-1.173,1.177,-1.173,0.18096857,0.3094629,0.90188265,0.50025135,0.04893272,0.098117344,0.49974865,0.049184624,189.31105,105.00602,10.271297,20.595469,104.9005,10.324173,0.18096857,0.3094629,11.111111,4.3491125,2.0799999,9.4988022,3.6763413,1.7434039,2.1825523,38.246273,21.593725,6.3391576,2,0,0,1,14,2.503756,0,0,0,177.21053,0,13.566921,3.0485699,25.385227,0,10.999887,0,6.37115,18.868406,0,70.572739,102.86853,0,6.2117801,10.999887,25.385227,0,14.897653,0,183.78317,0,0,29.459999,0.69147789,209.90651,315.69482,3.451,1.0267979,-116.32307,-771.88641,-95.61338,-9.4316301,9.4316301,0.30371001,34.86393,6.5035543,-1.8684056,28.247807,0.012517304,-0.64581823,0.28426275,3.8886271,0.33987197,-4.0728388,30.116211,0.89827555,-116.65181,-760.79364,-78.970741,-9.4137096,9.4137096,0.01842,0.24652594,1678.4705,2.7728984,0.6763941,-109.46794,-757.87909,-82.915329,-9.5083599,9.5083599,0.21119,423.13477,305.77347,117.36131,378.06305,45.071709,359.89536,137.66481,188.41216,222.23055,0.72263849,0.27736154,0.89348143,0.10651857,0.85054547,0.32534507,243.69856,0.98937351,0.17500049,2.6028914,1.4728063,1.0888691,220.64062
mol505,FC(F)(F)c1[nH0][nH0]2c(N=C(C)C=C2c2ccccc2)[nH0]1,89,9,0.44444445,0.80000001,5,2.9673944,8.3708735,758,31,11,29,51.49152,1.7755697,9,3,0.096774191,11,31,2,3,0.096774191,18,0,10.386849,7.4641018,5.8202281,3.4880338,0,278.237,20,0,0,13,0,3,0,4,0,0,0,22,14.328063,8.6293917,9.4485083,4.8323517,0,0.49991596,5.4594316,110,1.7412443,1.5511215,-1.5511215,0.2927455,0.13913479,21.704248,32.291866,0,0,0,26.872137,9.0455017,31.002581,61.274521,9.4210396,41.408482,5.6825762,0,0,0.82572395,0.62332368,0.023806056,0.17427608,0.37667635,0.15047002,197.10274,148.7892,5.6825762,41.600216,89.913757,35.917641,1.551,-1.552,1.551,-1.552,0.29271439,0.13917525,0.82572395,0.62332368,0.023806056,0.17427608,0.37667635,0.15047002,197.10274,148.7892,5.6825762,41.600216,89.913757,35.917641,0.29271439,0.13917525,14.917356,5.6528926,3.1224489,10.223417,3.789551,2.0595188,1.937108,34.952137,18.067863,6.6927943,3,0,0,0,12,20.786192,0,0,0,171.23936,40.27124,0,3.4208901,0,37.981853,0,2.7567475,5.513495,16.78553,7.7595162,105.85911,0,80.105446,6.6665001,0,96.890976,10.516264,5.513495,1.8990928,105.85911,2.7567475,33.326015,43.07,0.86663711,238.70296,321.05362,2.07476,7.8115921,-176.43073,-992.37292,-4.5307999,-10.06824,10.06824,-1.15332,47.324829,5.5428576,2.2764189,28.97374,0.0036635632,-1.5016786,-0.30809221,3.1529617,0.92346019,9.9596977,26.697319,8.2737646,-175.85373,-992.22729,-59.641891,-10.03409,10.03409,-1.33333,0.72629088,3126.8589,3.3523295,7.8651104,-158.17041,-955.51013,-48.965199,-10.09419,10.09419,-1.4621,475.20435,215.42418,259.78015,433.37854,41.82579,334.12292,403.1788,44.355965,69.055878,0.45332959,0.54667044,0.91198355,0.088016436,0.70311421,0.84843248,264.99557,1.1714472,0.14096346,2.6341515,2.2897956,0.98899484,237.51562
mol506,Clc1ccc(O)c([N+](=O)[O-])c1,89,5,0.40000001,0.66666669,3,2.2397416,6.6242061,148,14,6,15,30.338696,2.0225797,4,2,0.13333334,6,15,1,2,0.13333334,8,0,6.0768681,3.2320509,3.1173425,1.7380339,0,173.55499,11,0,0,6,1,0,0,1,3,0,0,11,8.4307213,3.8533711,5.1090608,2.4663265,0,0.68403846,4.4594316,52,2.5185201,1.0184674,-1.0184674,0.29635522,0.34783405,16.774651,16.824192,0,8.458519,10.324173,0,6.6995511,24.509808,29.581947,0,0,0,33.931049,7.7675405,0.62083185,0.61851525,0.26924649,0.37916815,0.38148475,0.10992166,96.149117,95.790344,41.698589,58.722313,59.081085,17.023724,1.0190001,-1.018,1.0190001,-1.018,0.29636899,0.34774068,0.62083185,0.61851525,0.26924649,0.37916815,0.38148475,0.10992166,96.149117,95.790344,41.698589,58.722313,59.081085,17.023724,0.29636899,0.34774068,9.090909,3.5999999,2.2145329,7.4451408,2.8832083,1.7384502,1.9514447,18.913172,6.0488281,3.8948958,1,0,0,1,6,0,0,0,0,85.555214,49.089119,13.566921,1.9801,25.385227,7.0856161,0,50.935009,0,0,0,56.430161,0,47.148819,4.0111198,7.0856161,25.385227,50.935009,5.2434282,6.2573543,52.929554,0,39.148643,66.050003,0.97915298,154.87143,177.25014,2.1600001,5.5475812,-102.41019,-423.00763,-19.61545,-9.8916101,9.8916101,-0.91667998,29.956526,3.4089677,0.96412641,18.600588,0.062943831,-8.1887426,0.41641021,1.2235768,0.16911566,6.2440395,17.636461,5.4939742,-101.82287,-420.60876,-17.843451,-9.9486399,9.9486399,-1.15657,1.3232985,1060.5315,2.4719701,5.6730318,-92.338821,-409.56042,-34.037071,-9.7136297,9.7136297,-0.97741997,322.42624,117.06429,205.36192,193.10828,129.31795,119.28852,209.05844,88.29763,89.769928,0.36307311,0.63692689,0.59892237,0.40107766,0.36997151,0.64839154,163.72108,1.2815876,0.043811291,1.7825315,1.5747751,0.3731043,135.42188
mol507,[S+2]([O-])([O-])(OCC(O)C1OC(=O)C(OC)=C1OC)c1ccc(C)cc1,89,13,0.46153846,0.85714287,7,3.4413002,8.8659096,1426,38,6,42,68.815323,1.63846,18,11,0.25581396,6,43,2,11,0.25581396,35,0,14.200905,9.6712084,8.3795662,3.851624,0,358.367,24,0,0,15,0,0,0,0,8,0,1,25,17.905413,10.576985,11.296061,4.9519253,0,0.42571631,5.643856,122,1.8870696,2.5386217,-2.5386217,0.12604319,0.15321766,110.78335,56.089561,24.876232,8.458519,10.324173,4.1846013,14.708499,45.466026,0,0,0,32.016521,21.015774,12.775052,0.72108865,0.32660383,0.19315432,0.27891135,0.67339617,0.085757025,245.67368,111.27338,65.80735,95.02462,229.42493,29.217274,2.54,-2.539,2.54,-2.539,0.12598425,0.15320992,0.72108865,0.32660383,0.19315432,0.27891135,0.67339617,0.085757025,245.67368,111.27338,65.80735,95.02462,229.42493,29.217274,0.12598425,0.15320992,20.313601,8.5895061,4.8034024,18.196926,7.6558971,4.2658558,5.8047414,47.718273,34.775726,8.5024319,5,0,0,1,12,50.528542,0,0,0,209.32794,50.64959,13.566921,0.49101999,25.385227,55.917152,86.927742,20.926258,3.185575,82.805328,0,70.572739,0,33.326015,8.1247597,113.57898,25.385227,1.5507339,26.60973,0,70.572739,28.671722,112.6769,108.36,0.85382974,340.6983,419.71716,0.97474003,7.4662838,-213.55832,-1438.5889,-265.62885,-9.2065296,9.2065296,-0.99245,48.852013,19.683109,2.8893063,33.442875,0.023944981,-7.2861848,0.53679276,2.376261,0.45108211,-7.210969,30.553568,7.886837,-215.58064,-1424.238,-121.60058,-9.3057699,9.3057699,-1.80152,1.6178983,6233.2451,4.170548,6.9240065,-198.98398,-1408.7965,-262.12256,-9.3032198,9.3032198,-0.79126,605.25897,419.94769,185.31129,442.87531,162.38368,1066.6671,470.50537,234.6364,596.16174,0.69383138,0.30616859,0.73171204,0.26828793,1.7623317,0.77736205,356.57086,1.1557313,0.076367684,4.3771915,1.5230076,1.2096239,310.07812
mol508,O=C(OC)c1[nH0][nH0](CO)c(C)c1,89,7,0.42857143,0.75,4,2.5394223,6.8563161,199,15,5,22,38.481842,1.7491747,10,6,0.27272728,5,22,1,6,0.27272728,16,0,6.9425945,4.7844572,3.423516,1.3273503,0,170.168,12,0,0,7,0,0,0,2,3,0,0,12,9.1378279,5.1462646,5.6850705,1.7271802,0,0.65002245,4.5849624,56,2.449621,1.380726,-1.380726,0.22725835,0.27045813,44.493366,25.592316,19.442305,6.6995511,10.324173,0,14.708499,31.002581,0,0,9.4210396,0,13.566921,10.271297,0.73657638,0.34638384,0.12849264,0.26342362,0.65361619,0.13493098,136.65115,64.261841,23.838217,48.870888,121.26021,25.032671,1.38,-1.38,1.38,-1.38,0.22753623,0.27028987,0.73657638,0.34638384,0.12849264,0.26342362,0.65361619,0.13493098,136.65115,64.261841,23.838217,48.870888,121.26021,25.032671,0.22753623,0.27028987,10.083333,4.296875,2.25,7.5724158,3.133575,1.6031834,1.9773943,23.593929,15.78607,4.299582,3,0,0,1,4,22.987961,0,0,0,107.42486,30.611359,13.566921,0.19431999,25.385227,26.185041,10.999887,0,29.375711,35.383869,0,17.643185,0,53.823444,4.0727301,34.862103,43.824806,0,5.513495,0,38.140617,7.7454643,68.709885,64.349998,0.80265003,185.52205,212.00771,-0.50300002,3.8275707,-104.40282,-498.76004,-64.318657,-9.7833099,9.7833099,0.13687,17.73089,2.986748,-0.43655357,12.048384,2.0846908e-05,-2.3281121,0.29287839,1.0385121,3.5355301,1.3643469,12.484938,3.5479193,-104.83399,-499.62393,-97.228302,-9.8631001,9.8631001,0.09928,0.52529156,1181.1045,2.6345425,3.8324854,-94.891579,-485.7301,-84.087479,-9.88943,9.88943,-0.15158001,370.73517,259.68192,111.05323,276.60324,94.131935,358.36105,153.25346,148.62869,205.1076,0.70045131,0.29954869,0.74609387,0.25390616,0.96662283,0.4133772,192.42035,1.0813973,0.028655021,2.7716839,1.4840381,0.46918494,157.35938
mol509,O=C1OC(Cc2ccccc12)c1ccccc1,89,9,0.44444445,0.80000001,5,2.8853006,7.8777628,500,26,12,29,37.258541,1.2847773,12,1,0.032258064,12,31,1,1,0.032258064,18,0,9.2971058,8.4806099,5.6824613,5.0385108,0,224.25899,17,0,0,15,0,0,0,0,2,0,0,19,11.664926,9.957819,8.3433371,6.9494896,0,0.56150466,5.2479277,90,1.6398221,1.1375216,-1.1375216,0.25902385,0.26641333,19.440624,47.558788,0,0,0,14.708499,0,16.671984,98.03923,0,0,0,13.566921,2.503756,0.85514987,0.61547375,0.075630344,0.14485013,0.38452628,0.06921979,181.71063,130.78189,16.070677,30.779177,81.707916,14.708499,1.1390001,-1.137,1.1390001,-1.137,0.25899911,0.26649076,0.85514987,0.61547375,0.075630344,0.14485013,0.38452628,0.06921979,181.71063,130.78189,16.070677,30.779177,81.707916,14.708499,0.25899911,0.26649076,12.055402,5.3254437,2.5599999,8.3852787,3.6115484,1.7011817,1.7814023,36.005516,15.992484,6.6845956,1,0,0,0,14,13.566921,0,0,0,173.16908,17.212255,0,3.23627,0,7.7454643,10.999887,0,33.418941,18.868406,0,158.78867,6.4686494,0,6.4855499,34.862103,0,0,16.025373,0,177.65706,7.7454643,0,26.299999,0.71176273,212.48981,315.0755,3.6619999,4.8301315,-118.20142,-708.69037,-26.988779,-9.6914396,9.6914396,-0.53068,53.114796,7.5540695,1.2579696,40.017433,0.025921004,-2.5774257,0.47790506,3.2492845,0.079151474,1.7901847,38.759464,4.6199651,-118.41591,-704.58142,-27.399481,-9.4920197,9.4920197,-0.64797002,0.75984883,2299.0706,3.2018516,4.5202122,-110.52406,-695.77325,-30.11377,-9.7736502,9.7736502,-0.60580999,439.32626,241.57426,197.752,385.81107,53.515186,275.15308,224.84402,43.822266,50.309063,0.54987442,0.4501256,0.87818807,0.12181194,0.62630695,0.51179284,244.29675,1.0222632,0.071063995,3.2246256,1.317257,0.85961527,219.375
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mol515,ON=C1CCCCC1,89,5,0.40000001,0.66666669,3,2.0596514,5.6422834,64,7,0,19,27.1471,1.4287947,11,1,0.052631579,0,19,1,2,0.10526316,18,0,4.9299612,4.0355339,3.1307135,2.7071068,1,113.16,8,0,0,6,0,0,0,1,1,0,0,8,5.8199911,4.112884,3.9318516,2.8164966,0,0.8112781,4,34,2.1526299,0.58323163,-0.58323163,0.4228361,0.45605448,49.353413,0,0,0,10.324173,0,0,34.805252,8.701313,10.885262,0,0,11.166143,0,0.82840085,0.52347732,0.089161128,0.17159916,0.47652268,0.082438029,103.74524,65.557968,11.166143,21.490316,59.677586,10.324173,0.58700001,-0.583,0.58700001,-0.583,0.42078364,0.45626071,0.82840085,0.52347732,0.089161128,0.17159916,0.47652268,0.082438029,103.74524,65.557968,11.166143,21.490316,59.677586,10.324173,0.42078364,0.45626071,6.125,3.1111112,1.8,5.4008284,2.6874444,1.52703,1.8143032,19.796722,12.025277,3.2720456,2,0,0,1,5,10.885262,0,0,0,79.042473,6.6995511,16.965525,1.7807,0,2.7567475,25.604103,0,0,19.399862,0,0,94.342026,0,3.3148799,0,19.399862,25.604103,0,0,94.342026,2.7567475,0,32.59,0.69245279,125.23556,163.41908,1.2410001,0.86554664,-62.73996,-284.09146,-29.083611,-9.89995,9.89995,1.13175,7.8823495,2.8090239,-0.14203477,9.54951,0.0148794,-1.386814,0.13480912,0.79685354,0.013079492,-5.4227266,9.6915445,0.52204788,-62.995762,-282.33984,-34.94717,-10.12748,10.12748,0.80111998,0.14981699,445.29361,1.9837036,0.98164201,-57.922295,-276.01312,-18.07165,-10.15733,10.15733,0.76907003,295.84976,218.54607,77.30368,242.22546,53.62429,128.28654,45.068047,141.24239,83.218498,0.73870629,0.26129371,0.81874484,0.18125515,0.43362057,0.15233424,146.41072,0.92813534,0.20049234,1.7250336,1.3023169,0.77240747,121.92188
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mol519,O=C1C=C2CCCC(OC(=O)C)C2(C)CC1,89.5,8,0.5,1,4,2.7001867,7.7221894,405,26,0,34,45.054482,1.3251319,18,4,0.11428571,0,35,3,4,0.11428571,32,0,9.914979,8.6902342,5.9330087,5.0849338,1,222.284,16,0,0,13,0,0,0,0,3,0,0,17,11.759149,9.052042,7.5206923,5.5494952,0,0.56510133,5.0874629,84,2.0963714,1.1368918,-1.1368918,0.22809696,0.273745,95.695168,13.4357,0,8.458519,0,14.708499,0,47.060158,20.956217,0,0,0,27.133842,2.503756,0.80715054,0.42467138,0.1288861,0.19284949,0.57532865,0.063963383,185.60576,97.653969,29.637598,44.346096,132.29788,14.708499,1.137,-1.137,1.137,-1.137,0.22779244,0.27352682,0.80715054,0.42467138,0.1288861,0.19284949,0.57532865,0.063963383,185.60576,97.653969,29.637598,44.346096,132.29788,14.708499,0.22779244,0.27352682,12.456747,4.704,2.4882812,10.474344,3.9062507,2.0469606,2.5572135,37.288273,23.509726,6.1393094,2,0,0,0,11,27.133842,0,0,0,164.33493,25.670774,0,2.3975999,0,13.433075,65.19297,0,0,3.185575,0,17.643185,94.342026,66.652031,5.9836001,58.724319,0,0,9.6542244,0,111.98521,13.433075,66.652031,43.369999,0.71519816,229.95186,310.80057,1.522,3.7043054,-124.6488,-801.11005,-131.13535,-10.1072,10.1072,-0.071610004,29.608536,11.238522,-3.1550424,20.995476,0.095681041,-2.9443874,0.31897691,4.1269202,0.11645376,-7.1670403,24.150518,2.6149464,-125.05881,-787.67413,-109.64793,-10.27015,10.27015,-0.31441,0.48903462,1797.5532,2.8437197,3.1822226,-117.0666,-785.73877,-127.775,-10.25925,10.25925,-0.17241,423.54724,314.80029,108.74697,357.57288,65.974388,357.92792,123.6453,206.05331,234.28262,0.74324715,0.25675285,0.84423369,0.15576629,0.84507197,0.29192799,247.66307,0.99790794,0.18608139,2.2978156,1.7808003,0.99121225,222.75
mol520,Brc1c(Br)c(C)c(Br)c(OC)c1OC,89.5,6,0.33333334,0.5,4,2.3594894,7.3626356,271,25,6,23,40.228386,1.7490603,9,5,0.2173913,6,23,0,5,0.2173913,17,0,12.70838,6,6.1706862,2,0,388.88098,14,0,3,9,0,0,0,0,2,0,0,14,10.878315,6.4641018,6.5401111,2.5773504,0,0.59167278,4.8073549,68,2.8670244,0.88708293,-0.88708293,0.13723341,0.38801485,65.043678,30.096731,16.917038,0,0,0,0,151.83076,0,0,0,0,0,5.0075121,0.98137748,0.58326799,0.018622506,0.018622506,0.41673198,0,263.88821,156.83827,5.0075121,5.0075121,112.05745,0,0.88800001,-0.88599998,0.88800001,-0.88599998,0.13738738,0.38826185,0.98137748,0.58326799,0.018622506,0.018622506,0.41673198,0,263.88821,156.83827,5.0075121,5.0075121,112.05745,0,0.13738738,0.38826185,12.071428,4.6799998,2.0204082,16.823709,6.6904464,2.9445498,8.0398655,32.595139,17.540863,6.651679,0,0,0,0,10,0,0,0,0,240.56502,21.924551,0,4.5196199,21.999775,0,0,0,3.185575,70.767738,0,9.1653137,0,181.67516,6.9555001,0,21.999775,0,13.672431,9.1653137,0,0,241.95602,18.459999,1.252665,268.89572,310.44293,4.2497401,0.73486459,-129.0546,-647.4848,-31.222651,-9.6488504,9.6488504,-0.72780001,64.090492,5.4890513,3.5499754,36.553349,0.070371278,-1.6832236,1.3849798,3.86411,0.026439756,16.72863,33.003372,0.62660432,-128.57312,-644.38446,-42.89045,-9.6634703,9.6634703,-0.92369998,0.17156351,3521.3159,3.0091522,0.38861421,-123.6703,-641.97437,-27.837,-9.6794004,9.6794004,-0.64927,444.67682,200.9666,243.71021,435.67197,9.0048561,178.45834,215.92725,42.743607,37.468903,0.45193857,0.54806143,0.97974968,0.020250339,0.40132144,0.48558241,265.59637,1.6314902,0.12432726,2.3974679,1.6920455,0.84534889,238.35938
mol521,O=C(OCC)c1ccc[nH0]c1c1[nH0]cccc1C(=O)OCC,89.5,11,0.45454547,0.83333331,6,3.1159005,8.6586704,1021,34,12,38,61.421246,1.6163486,16,9,0.23076923,12,39,2,9,0.23076923,25,0,12.405736,9.878315,6.9323554,4.5748973,0,300.314,22,0,0,16,0,0,0,2,4,0,0,23,15.949383,11.120955,10.68507,5.897377,0,0.4530769,5.523562,106,2.0979347,1.9050734,-1.9050734,0.15533839,0.16359243,59.084148,76.973526,13.399102,0,0,29.416998,0,86.514969,0,0,0,0,38.498993,5.0075121,0.76392156,0.42092416,0.14084551,0.23607843,0.57907581,0.095232926,235.97174,130.02148,43.506508,72.923508,178.87378,29.416998,1.904,-1.906,1.904,-1.906,0.15546219,0.16369359,0.76392156,0.42092416,0.14084551,0.23607843,0.57907581,0.095232926,235.97174,130.02148,43.506508,72.923508,178.87378,29.416998,0.15546219,0.16369359,18.340265,9.333333,4.75,13.1461,6.5747046,3.3039994,3.9287148,44.236687,25.879313,8.2891235,4,0,0,0,12,38.498993,0,0,0,211.18391,47.823612,0,2.497,0,49.061989,21.999775,41.852516,54.095581,0,0,110.51495,0,66.652031,7.9380999,69.724205,33.57106,0,6.37115,5.513495,105.00145,57.343445,66.652031,78.379997,0.75846791,308.89526,395.94818,2.07953,1.9210739,-171.87665,-1205.4478,-95.105957,-9.8852596,9.8852596,-0.82748002,61.392799,9.2425127,-0.23962732,38.818207,0.37238869,-1.3484547,0.66046798,3.1826384,0.40261954,9.1165838,39.057835,2.0481863,-172.35382,-1193.0608,-106.55324,-9.8107996,9.8107996,-0.85132003,0.28451198,2757.1953,3.0300233,2.0203595,-157.87718,-1179.5774,-102.60156,-10.02224,10.02224,-0.87919003,500.59036,337.32727,163.26309,425.66589,74.924484,642.27112,311.17944,174.06419,331.09171,0.67385888,0.32614109,0.85032773,0.14967224,1.2830274,0.62162495,326.08594,1.0453089,0.43789905,2.445519,1.9839855,1.6182963,287.29688
mol523,O=C1OC(CC)(CC)C2(OC(C)(C)C1CC2)C,89.5,6,0.33333334,0.5,4,2.3484793,7.9525075,412,39,0,41,51.562675,1.2576263,24,7,0.16666667,0,42,1,7,0.16666667,41,0,11.630523,10.405777,6.7310929,5.7104721,1,240.34299,17,0,0,14,0,0,0,0,3,0,0,18,12.897341,10.483128,7.8013892,5.7551303,0,0.54234898,5.1699252,96,2.4661658,1.2657205,-1.2657205,0.21223031,0.28769004,102.36926,0,0,0,0,14.708499,0,91.048286,37.495354,0,0,0,13.566921,5.0075121,0.87402171,0.55685234,0.070305549,0.12597826,0.44314766,0.055672713,230.9129,147.11807,18.574432,33.282932,117.07777,14.708499,1.266,-1.265,1.266,-1.265,0.21248025,0.28774703,0.87402171,0.55685234,0.070305549,0.12597826,0.44314766,0.055672713,230.9129,147.11807,18.574432,33.282932,117.07777,14.708499,0.21248025,0.28774703,13.432098,4,1.7777778,12.704885,3.7695701,1.6704836,2.817174,43.04903,31.026968,6.6355267,2,0,0,0,13,16.070677,0,0,0,212.48477,17.212255,0,3.0659001,0,7.7454643,45.861992,0,4.4107962,0,0,0,75.473625,166.63008,6.5697999,45.861992,0,4.4107962,0,0,75.473625,7.7454643,166.63008,35.529999,0.68549174,264.19583,350.61401,3.596,4.2423844,-133.7829,-1000.2788,-142.14268,-10.44805,10.44805,1.18088,69.572563,22.450542,-1.0074986,27.969358,0.0602354,2.527822,0.88092738,7.1084247,0.039302871,11.103079,28.976856,3.8748891,-134.28188,-983.16266,-104.68797,-10.78504,10.78504,0.96950001,0.70160168,1537.5334,2.5292778,3.9532678,-126.23436,-984.5249,-145.71329,-10.77846,10.77846,1.07152,430.04434,292.2261,137.81827,385.68604,44.35833,369.95822,174.3401,154.40782,195.61813,0.67952549,0.32047454,0.89685172,0.10314827,0.86027926,0.40540028,273.80334,0.96071148,0.37530556,2.1629307,1.629928,1.3250588,250.17188
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mol530,O=C(O)C1CCCCC1C(=O)OCCO,90,8,0.5,1,4,2.8158534,7.5166616,378,20,0,31,44.751163,1.443586,16,7,0.22580644,0,31,2,7,0.22580644,29,0,8.5165129,6.3973413,5.1680622,3.7271802,1,216.233,15,0,0,10,0,0,0,0,5,0,0,15,11.259149,6.5520415,7.1639023,3.8164966,0,0.56650949,4.9068904,68,2.4776928,1.7514457,-1.7514457,0.15193063,0.22423019,42.653858,46.96413,0,0,20.648346,29.416998,0,17.402626,17.402626,0,0,0,27.133842,18.038837,0.56643236,0.36409664,0.20564699,0.43356767,0.63590336,0.22792068,124.42324,79.977928,45.17268,95.238022,139.68333,50.065342,1.751,-1.751,1.751,-1.751,0.1519132,0.22444318,0.56643236,0.36409664,0.20564699,0.43356767,0.63590336,0.22792068,124.42324,79.977928,45.17268,95.238022,139.68333,50.065342,0.1519132,0.22444318,13.066667,6.5540166,3.8109641,11.49184,5.7074351,3.2919924,4.3725953,32.278687,21.323313,5.3316135,4,0,0,3,8,13.566921,0,0,0,111.76801,31.920755,40.700764,0.4129,25.385227,15.490929,58.724319,67.237747,8.8215923,0,0,0,75.473625,0,5.1128602,58.724319,25.385227,34.206818,0,0,75.473625,57.343445,0,83.830002,0.78814971,219.66127,274.35522,0.176,5.6081023,-134.64124,-780.11902,-247.75571,-10.87638,10.87638,0.92282999,19.983639,6.5004888,-2.5375135,16.913471,0.070072249,-6.396481,0.4031662,2.5826902,0.501674,-6.4862494,19.450983,4.7374387,-135.19916,-769.8205,-225.04874,-11.05357,11.05357,0.77442998,0.94364172,1697.2607,2.8016462,5.3203316,-125.81395,-765.55206,-230.51614,-10.97424,10.97424,0.8229,408.06454,294.47992,113.58464,261.64941,146.41512,515.63434,198.8867,180.89528,316.74762,0.7216503,0.27834967,0.64119619,0.35880384,1.2636096,0.48739028,238.54395,1.0678172,0.13164942,2.6691787,1.3703004,0.96847212,202.5
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mol534,ClC1(Cl)C(=O)C(Cl)(Cl)C2OC1C=C2C,90.199997,5,0.40000001,0.66666669,3,2.1024513,7.3818145,242,28,0,20,36.928787,1.8464394,6,1,0.047619049,0,21,2,1,0.047619049,19,0,10.084121,4.7320509,5.4313493,2.4880338,0,275.94598,14,0,0,8,4,0,0,0,2,0,0,15,10.723615,5.0165076,6.2757277,2.8818808,0,0.61744827,4.9068904,82,2.4019337,1.1410427,-1.1410427,0.18383765,0.31398058,12.796158,12.796158,9.8098574,0,8.458519,0,0,20.956217,130.58269,0,0,0,13.566921,2.503756,0.88400644,0.79259169,0.075994968,0.11599359,0.20740831,0.039998621,186.94109,167.60959,16.070677,24.529196,43.860695,8.458519,1.1440001,-1.1390001,1.1440001,-1.1390001,0.18356644,0.31431079,0.88400644,0.79259169,0.075994968,0.11599359,0.20740831,0.039998621,186.94109,167.60959,16.070677,24.529196,43.860695,8.458519,0.18356644,0.31431079,10.515555,2.7692308,1.2222222,13.801505,3.7119193,1.664672,3.6592908,28.404758,11.113242,5.5349631,2,0,0,0,11,16.070677,0,0,0,182.6703,8.458519,0,2.6306,0,5.6876111,47.799404,0,0,3.185575,0,17.643185,0,189.92059,5.6299,34.862103,0,0,16.122873,0,17.643185,5.6876111,189.92059,26.299999,1.0980757,211.47028,251.29959,3.39972,3.9056895,-140.55833,-694.034,-56.026489,-10.48741,10.48741,-0.60759997,37.666328,14.565446,3.9575591,17.973709,0.17267425,-3.1797445,0.246488,3.3468983,0.13038468,1.3611113,14.01615,4.1521034,-137.43269,-684.13989,-59.909271,-10.93058,10.93058,-1.14131,0.729029,1706.3384,2.4866836,3.1978245,-125.48429,-677.02069,-68.427139,-10.41259,10.41259,-0.56550997,380.77774,104.03338,276.74435,342.66916,38.108566,119.01418,315.21182,172.71097,196.19763,0.27321288,0.72678715,0.89991915,0.10008086,0.31255552,0.82781053,221.44254,1.3857929,0.28636169,1.8586104,1.399932,0.99459398,199.125
mol536,S=C=Nc1cc(OC)c(OC)cc1C(c1oc(C)cc1)c1oc(C)cc1,90.5,10,0.5,1,5,3.1061199,9.1677961,1519,40,16,45,71.984207,1.599649,19,10,0.21276596,16,47,2,11,0.23404256,29,0,15.846403,12.541451,8.4429207,5.342093,0,369.44098,26,0,0,20,0,0,0,1,4,0,1,28,18.681435,14.1459,12.566412,7.0873537,0,0.41210872,5.8073549,134,1.8412887,2.0319731,-2.0319731,0.0793119,0.22824815,75.587631,62.14957,50.751118,31.384512,0,0,0,113.23331,22.275568,0,0,5.6825762,0,10.015024,0.95769745,0.40747753,0.042302549,0.042302549,0.59252244,0,355.38171,151.20648,15.6976,15.6976,219.87283,0,2.0339999,-2.0320001,2.0339999,-2.0320001,0.079154372,0.22834645,0.95769745,0.40747753,0.042302549,0.042302549,0.59252244,0,355.38171,151.20648,15.6976,15.6976,219.87283,0,0.079154372,0.22834645,20.727041,9.4674559,4.716269,15.780857,7.1239133,3.519043,4.3239021,55.077068,30.894934,10.44305,2,0,0,0,13,37.067089,0,0,0,251.67737,67.465691,0,5.19314,21.999775,13.945737,0,0,24.980858,106.56796,4.4107962,105.85911,0,125.08766,10.2068,19.014692,38.785305,0,39.87851,2.7567475,105.85911,13.945737,182.6118,89.190002,0.75996274,371.07932,486.1304,4.3977399,1.8217893,-195.17455,-1476.936,-4.8920698,-8.64958,8.64958,-0.74041998,59.138222,12.806966,-0.17754368,31.641903,0.040869042,-5.8914943,0.76680845,3.7938452,5.1967497,10.087831,31.819447,1.6457342,-197.17662,-1463.7363,-34.206982,-8.8136196,8.8136196,-0.81379998,1.238261,5150.0659,3.7336521,2.5558393,-181.32742,-1449.3152,-19.544279,-8.8937397,8.8937397,-1.0103101,653.6947,478.14017,175.55453,632.29517,21.399508,972.53711,356.72684,302.58563,615.81024,0.73144263,0.2685574,0.96726376,0.032736242,1.4877542,0.5457086,400.26999,1.0388043,0.40693393,3.0543036,2.0817299,1.9483824,355.64062
mol542,O=[N+]([O-])c1cc([N+](=O)[O-])c(OCCOC(=O)C)cc1OCCOC(=O)C,90.5,14,0.5,1,7,3.5748138,9.1125689,1859,35,6,42,73.955078,1.7608353,16,14,0.33333334,6,42,4,14,0.33333334,32,0,13.960038,8.9831276,7.2116561,3.6547005,1,372.28598,26,0,0,14,0,0,0,2,10,0,0,26,19.689871,9.7067423,12.218122,4.4543605,0,0.39124358,5.7004399,120,2.6290443,2.8620234,-2.8620234,0.10737424,0.11744183,75.342575,122.77,0,16.917038,0,29.416998,13.399102,0,0,0,0,0,94.995941,10.015024,0.59260207,0.28940067,0.28940067,0.40739793,0.71059936,0.11799728,215.02962,105.01096,105.01096,147.82706,257.84573,42.816101,2.8610001,-2.8599999,2.8610001,-2.8599999,0.10730514,0.11748252,0.59260207,0.28940067,0.28940067,0.40739793,0.71059936,0.11799728,215.02962,105.01096,105.01096,147.82706,257.84573,42.816101,0.10730514,0.11748252,24.038462,12.456747,9.1745148,18.636497,9.5523195,6.9804387,6.8469911,45.528687,29.583311,8.3549414,2,0,0,0,10,27.133842,0,0,0,186.72385,137.61026,0,1.3868001,21.999775,29.662161,69.724205,185.57504,0,0,0,35.286369,0,82.652382,8.4006796,83.895439,21.999775,101.87002,10.486856,5.513495,35.286369,99.195961,66.652031,162.7,0.89253533,362.85669,417.11066,1.0514801,8.1813183,-243.88699,-1566.4952,-209.51083,-10.72181,10.72181,-1.64043,67.107941,14.374599,-7.9733911,30.599876,0.17070153,-3.6654699,1.4972384,2.4634213,1.5255097,18.002102,38.573269,7.5776687,-244.79149,-1551.1105,-188.90482,-10.65716,10.65716,-1.82048,1.4803607,8128.938,4.6728148,8.0860376,-223.77908,-1535.9625,-228.71262,-10.8996,10.8996,-1.69414,638.18054,407.41687,230.76369,372.16437,266.0162,1165.6198,659.98413,176.6532,505.63556,0.63840377,0.36159623,0.58316469,0.41683531,1.8264732,1.0341651,371.55493,1.23248,0.042931512,4.161808,2.5388088,0.86232334,302.0625
mol545,O=NN1c2ccccc2CCC1CCc1ccc(N(C)C)cc1,90.800003,13,0.46153846,0.85714287,7,3.4754291,8.7212629,1310,36,12,46,64.576416,1.4038351,23,7,0.14583333,12,48,1,7,0.14583333,35,0,13.774468,12.02458,8.1547346,6.1723208,0,309.41299,23,0,0,19,0,0,0,3,1,0,0,25,16.233841,13.372033,11.185872,7.9158163,0,0.45137304,5.643856,118,1.4640442,1.2326665,-1.2326665,0.054147199,0.22733591,66.414955,62.857712,0,0,0,0,0,122.46442,61.274521,16.965525,0,0,0,0,1,0.6082375,0,0,0.3917625,0,329.97714,200.70447,0,0,129.27266,0,1.229,-1.2309999,1.229,-1.2309999,0.054515865,0.22745734,1,0.6082375,0,0,0.3917625,0,329.97714,200.70447,0,0,129.27266,0,0.054515865,0.22745734,17.811199,8.3927336,4.3456788,13.639378,6.3431497,3.2518325,3.7615919,52.878239,28.74176,9.3005867,2,0,0,0,17,31.589249,0,0,0,268.61749,13.399102,0,4.1879401,6.1261058,0,3.9819686,24.098869,6.37115,123.23322,0,141.14548,37.736813,5.513495,9.5915003,0,19.702038,30.224974,10.353119,5.513495,216.61909,0,65.794373,35.91,0.68553078,329.97714,451.34805,4.1750002,2.9026918,-159.93913,-1176.87,62.080898,-7.9229498,7.9229498,0.049910001,82.369446,14.693492,-0.91057104,58.00251,0.15534101,-1.5376004,1.7135059,7.1223984,1.8412277,0.68219388,58.913082,2.5931187,-160.28197,-1167.2471,63.840118,-8.2377195,8.2377195,-0.11661,0.49713194,5988.2153,4.3992581,2.2017715,-146.72333,-1152.577,63.505531,-8.2965403,8.2965403,-0.11175,582.87274,359.9223,222.95042,582.64423,0.22854108,442.34451,274.45197,136.97188,167.89255,0.61749727,0.38250276,0.99960792,0.00039209428,0.7589041,0.4708609,355.93268,0.95747179,0.068977959,4.4240661,1.46605,1.1619215,323.15625
mol547,FC(F)(F)c1ccc(c([N+](=O)[O-])c1)C(c1ccccc1)C(=O)C,91,10,0.5,1,5,3.099025,8.7914419,1116,37,12,35,62.995579,1.7998737,12,6,0.16666667,12,36,2,6,0.16666667,22,0,12.002005,9.1961527,6.6245689,5.2647429,1,323.26999,23,0,0,16,0,3,0,1,3,0,0,24,17.198307,10.620955,10.714232,7.1488485,0,0.43892586,5.5849624,118,2.1741416,1.7486451,-1.7486451,0.23883113,0.16967796,31.524988,40.359661,8.458519,0,0,6.6995511,9.0455017,33.211121,73.529427,0,35.725906,0,47.497971,0,0.77891123,0.66408902,0.16604625,0.22108875,0.33591098,0.055042502,222.80962,189.96442,47.497971,63.243023,96.088219,15.745053,1.75,-1.749,1.75,-1.749,0.23885715,0.16981132,0.77891123,0.66408902,0.16604625,0.22108875,0.33591098,0.055042502,222.80962,189.96442,47.497971,63.243023,96.088219,15.745053,0.23885715,0.16981132,19.326389,7.9200001,4.7593293,13.787792,5.5560355,3.2962942,3.3306723,41.338516,18.941484,7.8567615,1,0,0,0,18,13.566921,0,0,0,213.51001,49.089119,0,4.6459999,0,12.773228,23.862217,50.935009,9.5567245,0,12.170312,141.14548,0,80.963104,7.7181401,30.947832,44.880341,58.694523,13.967521,2.7567475,141.14548,5.6876111,33.326015,62.889999,0.85960484,286.05264,376.06812,4.39676,6.2225699,-209.61488,-1305.04,-130.85535,-9.9185305,9.9185305,-1.36181,62.509129,9.3512297,-3.4959176,39.415192,0.15210453,-5.8654966,1.6087964,5.6542754,1.5955248,6.3275304,42.91111,6.4289823,-209.11954,-1289.2192,-104.49409,-9.8642197,9.8642197,-1.62754,1.3252789,4098.1626,3.5605075,6.2450085,-192.61745,-1265.78,-146.2207,-10.07659,10.07659,-1.44918,499.46326,213.29945,286.16382,414.95209,84.511162,373.27402,500.50052,72.864365,127.22648,0.42705733,0.57294267,0.83079606,0.16920395,0.74735034,1.0020767,304.37799,1.1698773,0.17126952,2.9437277,1.7331451,1.2182536,276.32812
mol551,O=C(CCC)c1ccc(O)cc1,91,8,0.5,1,4,2.6897535,6.831584,211,14,6,24,31.800268,1.3250113,12,5,0.20833333,6,24,1,5,0.20833333,17,0,7.0790763,6.2236147,4.0597582,3.6320274,0,164.20399,12,0,0,10,0,0,0,0,2,0,0,12,8.9746914,6.9746914,5.736382,4.5816817,0,0.65002245,4.5849624,54,2.2673137,0.92589235,-0.92589235,0.23470685,0.38863274,40.767555,25.520063,0,8.458519,10.324173,0,0,57.720928,18.747677,0,0,0,13.566921,7.7675405,0.82688224,0.53481305,0.11666247,0.17311779,0.46518695,0.056455307,151.21474,97.80307,21.334461,31.658634,85.070312,10.324173,0.926,-0.926,0.926,-0.926,0.23434125,0.38876891,0.82688224,0.53481305,0.11666247,0.17311779,0.46518695,0.056455307,151.21474,97.80307,21.334461,31.658634,85.070312,10.324173,0.23434125,0.38876891,10.083333,4.8888888,3.1141868,7.4624853,3.5079942,2.1805048,2.1815295,27.205517,14.076484,4.8459344,2,0,0,1,8,13.566921,0,0,0,126.46796,16.917038,13.566921,2.375,25.385227,5.6876111,0,0,27.047791,0,0,70.572739,37.736813,38.569443,4.73453,23.862217,25.385227,0,8.4290028,0,108.30955,5.6876111,33.326015,37.299999,0.69493246,182.87338,236.2877,2.368,1.8187066,-90.482277,-457.91174,-71.047859,-9.3991804,9.3991804,-0.35923001,24.404264,4.1910491,-0.36358592,21.800745,0.0011829238,-1.6532054,0.79564655,1.7924207,0.055397414,-4.1767802,22.164331,1.88021,-90.76268,-453.52966,-70.241203,-9.2139597,9.2139597,-0.44246,0.26648298,1243.077,2.7514217,1.8955258,-84.87896,-449.24304,-71.85054,-9.4310303,9.4310303,-0.39695999,369.26242,232.73972,136.52271,296.88345,72.378975,215.51697,126.42003,96.217003,89.096947,0.6302827,0.3697173,0.80399042,0.19600959,0.58364177,0.34235823,202.17459,0.95632505,0.088319711,2.736846,1.2305011,0.81335324,171.70312
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mol574,ON=C(CC)C1CC2(C)CCC1C2(C)C,92.5,6,0.5,1,3,2.4825389,7.5428123,324,26,0,38,47.273605,1.2440422,23,7,0.17948718,0,39,1,8,0.20512821,38,0,10.377555,9.4831276,6.1685538,5.744947,1,209.33299,15,0,0,13,0,0,0,1,1,0,0,16,11.267585,9.5604782,6.9596553,5.8443003,0,0.59002918,5,84,2.2155364,0.87611824,-0.87611824,0.28148198,0.30358666,100.53804,0,0,0,10.324173,0,0,34.805252,74.990707,10.885262,0,0,11.166143,0,0.91145664,0.54323101,0.046006192,0.088543333,0.45676902,0.042537145,221.21927,131.84737,11.166143,21.490316,110.86221,10.324173,0.87900001,-0.87699997,0.87900001,-0.87699997,0.28100115,0.30330673,0.91145664,0.54323101,0.046006192,0.088543333,0.45676902,0.042537145,221.21927,131.84737,11.166143,21.490316,110.86221,10.324173,0.28100115,0.30330673,11.484375,3.5,1.3961219,10.777512,3.2687471,1.2987486,2.3485973,40.11824,25.143761,6.1802521,2,0,0,1,12,10.885262,0,0,0,185.28485,6.6995511,16.965525,3.6889999,0,2.7567475,25.604103,0,8.8215923,19.399862,0,0,75.473625,133.30406,6.3073802,0,19.399862,34.425694,0,0,75.473625,2.7567475,133.30406,32.59,0.65308958,242.70958,320.52725,3.431,1.0107685,-108.69164,-750.16882,11.93183,-9.17869,9.17869,0.95613003,310.89713,207.27,-0.89984769,54.328743,0.29001358,-0.62093633,-3.3768239,41.982548,0.046831589,11.412578,55.026604,0.92864686,-109.01451,-734.91217,60.609371,-8.3376398,8.3376398,-0.6728,0.16909638,1666.0476,2.8211415,0.90525413,-101.88947,-738.35034,-5.06248,-9.2905998,9.2905998,0.72737002,438.82104,323.12424,115.69682,390.00162,48.819416,284.02621,101.4661,207.42743,182.5601,0.73634624,0.26365376,0.88874871,0.11125131,0.64724839,0.23122433,265.17545,0.88448614,0.22925937,2.5665965,1.4683838,1.2289131,236.67188
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mol577,O=C1OC(OC(=O)C1=Cc1oc(C)cc1)(C)C,92.5,9,0.44444445,0.80000001,5,2.9414842,7.8712215,517,23,5,29,43.232708,1.4907831,12,4,0.13333334,5,30,3,5,0.16666667,22,0,9.7732925,7.7320509,5.121027,3.4880338,0,236.22299,17,0,0,12,0,0,0,0,5,0,0,18,12.629392,8.5080719,7.8718104,4.3770099,0,0.54234898,5.1699252,90,1.9307933,1.5980136,-1.5980136,0.1890898,0.28820261,38.388474,12.796158,19.125578,1.1085443,0,0,29.416998,93.007744,0,0,0,0,32.141354,2.503756,0.71962667,0.55868369,0.1516273,0.28037331,0.44131634,0.12874602,164.4265,127.65285,34.645111,64.062111,100.83575,29.416998,1.597,-1.598,1.597,-1.598,0.18910457,0.28848562,0.71962667,0.55868369,0.1516273,0.28037331,0.44131634,0.12874602,164.4265,127.65285,34.645111,64.062111,100.83575,29.416998,0.18910457,0.28848562,13.432098,4.9382715,3.2632675,9.9567862,3.5857904,2.3306828,2.1001732,33.131516,20.782484,5.9399743,2,0,0,0,8,27.133842,0,0,0,138.96791,53.845306,0,1.80752,0,15.490929,69.724205,0,10.897642,12.692922,0,35.286369,17.643185,99.978043,5.7684999,79.231552,0,0,14.083217,0,35.286369,33.134113,99.978043,65.739998,0.79834533,228.4886,295.89075,2.201,4.6419077,-143.19289,-818.14081,-141.1691,-9.3195105,9.3195105,-1.45401,33.454735,15.115213,-10.462816,8.4533806,0.063214324,-2.9951441,-0.35400715,1.0108372,0.50615358,9.1660948,18.916197,4.4571385,-143.71159,-810.79553,-159.14619,-9.4532003,9.4532003,-1.382,0.82474685,2333.2068,3.1427913,4.2040024,-133.31125,-802.24591,-158.41071,-9.3790302,9.3790302,-1.45423,440.89813,259.34744,181.55072,331.52405,109.37411,414.17786,290.11804,77.796715,124.0598,0.58822525,0.41177472,0.75192887,0.24807115,0.93939573,0.65801603,248.20729,1.0957651,0.062892906,3.4569361,1.2066015,0.86694628,215.57812
mol579,O=C(C=Cc1ccc(N(C)C)cc1)CCc1ccccc1,92.5,14,0.5,1,7,3.6049252,8.4290228,1166,26,12,42,53.528042,1.2744772,21,8,0.18604651,12,43,2,9,0.20930232,29,0,12.620528,11.765066,7.1719995,5.8498411,1,279.383,21,0,0,19,0,0,0,1,1,0,0,22,15.07914,13.501789,10.147867,8.0824833,0,0.46827638,5.4594316,100,1.5398586,1.2462534,-1.2462534,0.12551214,0.23484051,58.054726,46.919247,0,8.458519,0,0,0,96.360481,98.03923,0,0,0,13.566921,0,0.95778793,0.64706659,0.042212065,0.042212065,0.35293341,0,307.83221,207.96663,13.566921,13.566921,113.43249,0,1.243,-1.248,1.243,-1.248,0.12550281,0.23477565,0.95778793,0.64706659,0.042212065,0.042212065,0.35293341,0,307.83221,207.96663,13.566921,13.566921,113.43249,0,0.12550281,0.23477565,17.355371,9.2091837,6.328125,12.470724,6.4982491,4.4032016,3.8589461,49.344654,25.895348,8.8517723,1,0,0,0,17,13.566921,0,0,0,277.72644,15.158071,0,3.96767,3.1243138,5.6876111,23.862217,0,6.37115,84.662781,0,176.43184,36.511589,2.7567475,8.9573002,23.862217,0,3.1243138,6.37115,2.7567475,214.16866,23.330795,65.794373,20.309999,0.65272117,321.39914,428.02808,4.1560001,1.6655648,-140.83029,-949.25555,32.892132,-7.9709601,7.9709601,0.04445,69.993652,13.04711,-0.5359385,45.322468,0.016893933,-1.4714246,0.70809108,3.9024775,0.14890285,6.9966102,45.858406,1.4670576,-141.11197,-941.83728,36.352779,-8.2164402,8.2164402,0.00053000002,0.50910252,6017.5278,4.6409731,1.5755358,-131.37065,-931.6424,25.435551,-7.8901401,7.8901401,-0.049090002,585.71515,364.00714,221.70801,570.8623,14.852848,452.46088,276.69159,142.29913,175.76929,0.62147468,0.37852532,0.9746415,0.025358485,0.77249306,0.47239959,343.99219,0.92491782,0.05258083,4.7159848,1.5228207,1.0813993,302.0625
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mol606,O=C1OC=2CCCCC=2C(c2ccccc2)C1(C)C,94.5,8,0.5,1,4,2.7171364,8.2485142,612,34,6,39,48.205257,1.2360322,20,3,0.073170729,6,41,2,3,0.073170729,33,0,11.609025,10.792529,7.0961881,6.4838157,1,256.345,19,0,0,17,0,0,0,0,2,0,0,21,13.457819,11.750712,9.1041899,7.7103434,0,0.51875818,5.3923173,104,1.8575915,1.1500456,-1.1500456,0.23772964,0.24495555,63.980789,29.78545,0,0,0,14.708499,0,76.71769,61.274521,0,0,0,16.070677,0,0.88276279,0.58682209,0.061212853,0.1172372,0.41317788,0.05602435,231.75845,154.06288,16.070677,30.779177,108.47474,14.708499,1.149,-1.15,1.149,-1.15,0.23759791,0.2452174,0.88276279,0.58682209,0.061212853,0.1172372,0.41317788,0.05602435,231.75845,154.06288,16.070677,30.779177,108.47474,14.708499,0.23759791,0.2452174,13.959184,5.4131112,2.4921579,11.114812,4.251431,1.9364488,2.4870448,44.859859,24.73814,7.6025219,1,0,0,0,15,13.566921,0,0,0,207.71896,25.670774,0,4.1813002,0,7.7454643,34.862103,0,3.185575,8.4290028,4.4107962,88.215919,75.473625,66.652031,7.4549999,34.862103,0,0,16.025373,0,163.68954,7.7454643,66.652031,26.299999,0.68224537,262.53763,375.73724,3.7060001,4.0426798,-134.12558,-970.49359,-62.1007,-9.2235003,9.2235003,0.25018001,45.166607,12.002775,-0.074419685,38.345703,0.12846981,-1.9458693,0.069649912,5.635118,0.057617061,-11.01511,38.420124,3.588484,-134.47203,-959.26251,-53.16288,-9.4201603,9.4201603,-0.02358,0.78739929,2215.4727,2.9398203,3.739327,-126.20203,-955.46747,-67.049728,-9.3241901,9.3241901,0.11215,476.5112,317.27899,159.23221,431.38202,45.129166,364.55356,183.11703,158.04678,181.43652,0.66583741,0.33416256,0.90529251,0.094707459,0.76504719,0.38428697,289.38022,0.94499624,0.27032039,2.4457676,1.9203408,1.2716119,271.26562
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mol619,O=[N+]([O-])c1cc2CCC(Nc2cc1CCC(=O)C)C,95,9,0.44444445,0.80000001,5,3.0153339,8.2122917,700,28,6,37,57.633266,1.5576559,18,6,0.15789473,6,38,2,6,0.15789473,30,0,11.232436,9.0604782,6.5325136,5.2009592,1,262.30899,19,0,0,14,0,0,0,2,3,0,0,20,13.991199,9.7067423,8.9692345,6.0873537,0,0.5023343,5.321928,96,1.9912335,1.2844882,-1.2844882,0.213791,0.23176011,96.991058,12.558806,17.077532,0,0,6.6995511,0,78.062737,0,0,0,0,47.634861,0,0.79023451,0.48527291,0.18390095,0.20976549,0.51472706,0.025864542,204.69014,125.6976,47.634861,54.334412,133.32695,6.6995511,1.283,-1.284,1.283,-1.284,0.21434139,0.23208722,0.79023451,0.48527291,0.18390095,0.20976549,0.51472706,0.025864542,204.69014,125.6976,47.634861,54.334412,133.32695,6.6995511,0.21434139,0.23208722,15.39,6.6352043,3.9861591,12.081697,5.1333795,3.0488899,3.2642071,41.248276,22.551725,7.1956244,1,0,0,1,12,13.566921,0,0,5.6825762,168.81253,55.78867,0,2.8629401,0,30.783978,27.844185,50.935009,6.37115,37.736813,0,35.286369,37.736813,72.165527,7.35041,30.947832,0,50.935009,10.353119,23.524246,110.75999,5.6876111,66.652031,74.919998,0.74567205,259.02454,351.77527,2.3989999,8.6682396,-148.0092,-950.16339,-35.730968,-8.9948101,8.9948101,-0.72553998,50.567089,10.307006,-3.1467795,31.387209,0.066459402,-5.20472,0.7563923,3.4849277,0.3427363,4.5650945,34.533989,7.8200908,-148.42033,-939.52783,-14.80177,-9.3539495,9.3539495,-0.88950002,1.4401459,3345.9146,3.5715015,8.2113476,-136.15977,-928.01178,-50.105259,-9.1297998,9.1297998,-0.76874,496.4032,314.2764,182.12679,382.84491,113.55828,403.21661,233.8508,132.14961,169.36581,0.63310713,0.36689287,0.77123779,0.22876219,0.81227642,0.47109044,292.79312,1.0110073,0.044518072,3.4419796,1.822654,0.72623384,259.45312
mol620,O=[N+]([O-])c1ccc(cc1)C(=O)OCC1(C)CCC(C)C1(C)C,95,12,0.5,1,6,3.3770785,8.5939245,1142,37,6,45,65.604599,1.4578799,23,9,0.19565217,6,46,2,9,0.19565217,38,0,13.588279,11.508072,7.5884261,6.3027477,0,305.37399,22,0,0,17,0,0,0,1,4,0,0,23,16.543606,12.259149,10.171339,7.1977072,0,0.4530769,5.523562,116,1.8281124,1.5683184,-1.5683184,0.18735449,0.19821832,99.229912,44.571644,0,0,0,21.408051,0,41.912434,74.990707,0,0,0,47.497971,2.503756,0.78498447,0.50255221,0.1505557,0.21501555,0.49744776,0.064459853,260.70471,166.90488,50.001724,71.409775,165.20961,21.408051,1.572,-1.567,1.572,-1.567,0.18702289,0.19846842,0.78498447,0.50255221,0.1505557,0.21501555,0.49744776,0.064459853,260.70471,166.90488,50.001724,71.409775,165.20961,21.408051,0.18702289,0.19846842,18.340265,6.8571429,3.7530863,14.914719,5.5178261,2.9969897,3.7407649,49.56424,29.273762,8.3870735,1,0,0,0,16,13.566921,0,0,0,242.98836,57.842854,0,4.2140002,0,14.83108,10.999887,71.861267,31.458588,0,0,70.572739,37.736813,136.06081,8.3664904,41.94772,0,55.345802,3.185575,2.7567475,108.30955,28.671722,133.30406,72.120003,0.72805673,332.11447,419.43707,4.9990001,4.5833168,-172.57336,-1228.5194,-84.91671,-10.78887,10.78887,-1.60427,80.647629,14.891726,-2.6126325,44.956944,0.00012711996,-4.4576154,1.3552041,7.23563,0.87734526,12.207997,47.569576,4.6601892,-173.07101,-1210.5745,-35.876461,-10.5364,10.5364,-1.69565,1.121362,5225.8403,4.1367764,4.7496929,-160.61253,-1206.6667,-93.927338,-10.82845,10.82845,-1.66725,537.66699,340.93344,196.73355,423.09073,114.57626,535.94739,308.28146,144.19989,227.66589,0.63409775,0.36590222,0.78690106,0.21309893,0.99680167,0.57336879,338.06403,1.009553,0.08492016,3.6573749,1.5498109,1.0657979,302.48438
mol621,ON=C(C)C1CC2(C)CCC1C2(C)C,95.5,6,0.5,1,3,2.3999686,7.3403697,264,24,0,35,44.266689,1.2647625,21,6,0.16666667,0,36,1,7,0.19444445,35,0,9.6704483,8.776021,5.6078939,5.1842871,1,195.306,14,0,0,12,0,0,0,1,1,0,0,15,10.560478,8.8533716,6.4216504,5.3062954,0,0.61744827,4.9068904,80,2.2340117,0.82547182,-0.82547182,0.29875204,0.32222208,92.007271,0,0,0,10.324173,0,0,44.851616,56.243034,10.885262,0,0,11.166143,0,0.90468973,0.54615676,0.049522206,0.095310248,0.45384327,0.045788039,203.98718,123.14606,11.166143,21.490316,102.33144,10.324173,0.82999998,-0.82599998,0.82999998,-0.82599998,0.29759037,0.32203391,0.90468973,0.54615676,0.049522206,0.095310248,0.45384327,0.045788039,203.98718,123.14606,11.166143,21.490316,102.33144,10.324173,0.29759037,0.32203391,10.515555,2.9951999,1.2222222,9.8207693,2.7816048,1.1301875,1.9512498,37.024654,22.957348,5.711482,2,0,0,1,11,10.885262,0,0,0,169.47636,6.6995511,16.965525,3.2988999,0,2.7567475,25.604103,0,8.8215923,19.399862,0,0,56.605217,133.30406,5.8456802,0,19.399862,34.425694,0,0,56.605217,2.7567475,133.30406,32.59,0.65959901,225.47749,296.09805,2.9560001,0.78703684,-101.71383,-677.06018,135.88365,-8.2578402,8.2578402,1.01796,235.15109,139.71353,-1.3085397,52.323986,0.20994648,-1.0453562,-0.77691633,32.428425,0.11624268,12.17697,53.447556,0.35307506,-102.06985,-670.68622,150.68579,-9.2048998,9.2048998,0.75532001,0.14476332,1399.8187,2.6771834,0.72880381,-95.176582,-664.00836,121.7191,-8.4116001,8.4116001,0.67464,411.11508,298.11987,112.99522,359.06207,52.052998,247.43948,93.334045,185.12465,154.10544,0.72514945,0.27485058,0.87338585,0.12661417,0.60187405,0.22702657,242.48262,0.89544982,0.3062312,2.3113616,1.3912266,1.279065,218.10938
mol624,O=C1C(COC(=O)c2ccccc2)C2CCC1(C)C2(C)C,96,10,0.5,1,5,3.1661377,8.4732924,937,37,6,43,55.408352,1.2885664,22,7,0.15555556,6,45,2,7,0.15555556,37,0,12.887517,11.662772,7.6424646,6.7414174,0,286.371,21,0,0,18,0,0,0,0,3,0,0,23,15.250712,12.543606,9.8768454,7.8138967,0,0.48250595,5.523562,118,1.5906844,1.4482653,-1.4482653,0.20288272,0.21454868,66.189331,44.808994,8.458519,0,0,14.708499,0,41.912434,93.007744,0,0,0,27.133842,2.503756,0.85154784,0.5508706,0.099214278,0.14845218,0.44912943,0.049237899,254.37703,164.55777,29.637598,44.346096,134.16534,14.708499,1.45,-1.448,1.45,-1.448,0.20275863,0.214779,0.85154784,0.5508706,0.099214278,0.14845218,0.44912943,0.049237899,254.37703,164.55777,29.637598,44.346096,134.16534,14.708499,0.20275863,0.214779,15.879017,5.5709877,2.3964498,12.858867,4.4605303,1.9021074,2.731303,48.755447,27.882553,8.1718197,2,0,0,0,16,27.133842,0,0,0,227.56891,25.670774,0,3.4848001,0,13.433075,34.862103,20.926258,35.869385,0,0,88.215919,37.736813,99.978043,7.9833498,58.724319,0,8.8215923,3.185575,0,125.95274,34.359333,99.978043,43.369999,0.70318758,298.72311,407.24695,3.3139999,1.035199,-154.75378,-1108.0205,-96.200378,-9.8783503,9.8783503,-0.26519999,316.78467,202.47249,0.51150626,70.960976,0.54349458,-2.6711445,1.8962672,34.756191,0.17286411,6.4181395,70.396896,2.478106,-155.03409,-1083.704,4.9448199,-6.7106199,6.7106199,-2.96137,0.43411314,3785.208,3.6356359,1.1261554,-145.39874,-1088.4552,-100.66067,-9.9366102,9.9366102,-0.37832001,518.42633,328.35727,190.06903,465.26346,53.162861,476.11804,275.21994,138.28825,200.8981,0.63337308,0.36662689,0.89745337,0.10254661,0.91839099,0.53087574,316.90894,0.98093253,0.12309075,3.5818357,1.418717,1.2566617,291.9375
mol625,BrCC(O)C1OC(=O)C(OC)=C1OC,96,7,0.42857143,0.75,4,2.5342555,7.3422561,288,21,0,25,42.433018,1.6973207,11,7,0.28,0,25,2,7,0.28,23,0,9.4059753,5.3618073,5.0458813,1.5302567,1,267.07498,14,0,1,8,0,0,0,0,5,0,0,14,10.715178,5.5938582,6.6505957,1.7415817,0,0.59167278,4.8073549,66,2.7047944,1.7184404,-1.7184404,0.18620165,0.22577232,67.271065,39.028015,13.363448,8.458519,10.324173,0,14.708499,0,43.624847,0,0,0,16.070677,12.775052,0.76120305,0.32120022,0.12784851,0.23879698,0.67879975,0.11094847,171.7459,72.470581,28.84573,53.878403,153.15372,25.032671,1.719,-1.719,1.719,-1.719,0.18615474,0.22571263,0.76120305,0.32120022,0.12784851,0.23879698,0.67879975,0.11094847,171.7459,72.470581,28.84573,53.878403,153.15372,25.032671,0.18615474,0.22571263,12.071428,5.1855955,2.3431952,12.677973,5.467711,2.4781294,4.9513922,28.474724,20.021276,5.1817608,2,0,0,1,6,13.566921,0,0,0,147.71091,39.136806,13.566921,0.17200001,25.385227,7.7454643,69.799179,18.737934,0,81.254593,0,0,0,45.954094,5.0724802,56.861881,25.385227,0,23.424154,0,0,26.483398,116.72183,64.989998,1.0264043,225.6243,260.20447,0.48074001,3.1681077,-135.73714,-700.3739,-167.71577,-9.6033802,9.6033802,-0.60987002,40.597794,15.511299,8.7072001,20.443758,0.02853797,-4.6995549,0.48338395,1.0078239,0.28777546,3.1229899,11.736559,2.3411255,-136.03725,-693.10461,-182.06491,-9.7015896,9.7015896,-0.73465002,0.5571146,2316.1472,2.9448724,3.1125438,-127.42027,-689.86267,-167.95609,-9.7478504,9.7478504,-0.66109002,417.63016,257.94962,159.68053,312.49124,105.13891,443.41541,274.49081,98.269112,168.92461,0.61765087,0.3823491,0.74824876,0.25175124,1.0617418,0.65725815,236.8067,1.3792301,0.17877206,2.2801692,1.6144501,0.9640885,193.64062
mol626,O=[N+]([O-])C1=CN(Cc2ccccc2)C(=O)C=C1,96,9,0.44444445,0.80000001,5,2.9784887,7.8725867,536,23,6,27,45.388245,1.6810461,10,3,0.10714286,6,28,4,3,0.10714286,18,0,8.9450808,6.8259091,5.0545087,3.4635956,0,230.22299,17,0,0,12,0,0,0,2,3,0,0,18,12.250712,8.0960121,8.1647034,4.9494896,0,0.54234898,5.1699252,84,1.8505344,1.4148134,-1.4148134,0.20304391,0.21523388,24.509808,76.620132,0,0,0,19.649082,0,2.2085397,61.274521,0,0,0,47.497971,0,0.71027339,0.47886178,0.2049446,0.28972659,0.52113825,0.084782004,164.61301,110.98103,47.497971,67.147049,120.77902,19.649082,1.413,-1.415,1.413,-1.415,0.20311394,0.2155477,0.71027339,0.47886178,0.2049446,0.28972659,0.52113825,0.084782004,164.61301,110.98103,47.497971,67.147049,120.77902,19.649082,0.20311394,0.2155477,13.432098,6.25,3.7288942,8.86654,4.0066886,2.334909,2.0897334,32.393929,15.12607,6.1961551,1,0,0,0,11,13.566921,0,0,0,157.49504,53.580132,0,1.9694999,0,15.468714,23.862217,50.935009,3.185575,2.7567475,0,140.71664,0,18.439579,6.1414399,30.947832,3.1243138,50.935009,5.9423227,0,159.15622,5.2587838,0,66.129997,0.78647065,231.76006,292.72928,1.932,3.5358374,-132.03854,-748.35022,24.10294,-9.7180796,9.7180796,-1.0583301,44.274052,6.113174,-2.5110137,33.591496,0.0041670576,-6.0316801,0.94854671,3.0962343,0.1651309,0.52043462,36.102509,3.7938333,-132.32071,-744.05121,34.092468,-9.72223,9.72223,-1.16834,0.67307371,2215.7996,3.1023507,3.8358636,-120.45518,-728.4834,0.99190003,-9.7016296,9.7016296,-1.18958,425.36252,240.50423,184.85831,303.34869,122.01383,339.83246,261.57449,55.645916,78.257965,0.56541002,0.43459001,0.7131533,0.2868467,0.79892433,0.61494488,240.66719,1.1046838,0.15612669,2.679105,1.5626092,1.0585914,208.40625
mol628,O=[N+]([O-])c1ccccc1NC(=O)c1ccccc1,96,9,0.44444445,0.80000001,5,3.0234296,8.0442839,626,25,12,28,46.526054,1.6616447,10,4,0.13793103,12,29,2,4,0.13793103,15,0,9.3681107,7.1961522,5.2809134,3.9880338,0,242.23399,18,0,0,13,0,0,0,2,3,0,0,19,12.957819,8.6733618,8.6815405,5.7996597,0,0.52150291,5.2479277,88,1.8642393,1.5294362,-1.5294362,0.19235483,0.20710671,14.463444,42.416508,6.6995511,8.6190128,0,19.649082,0,36.764713,61.274521,0,0,0,47.497971,0.13689101,0.71672505,0.61330861,0.20054951,0.28327495,0.38669142,0.082725421,170.23775,145.67409,47.634861,67.283943,91.847595,19.649082,1.531,-1.528,1.531,-1.528,0.19203135,0.20746073,0.71672505,0.61330861,0.20054951,0.28327495,0.38669142,0.082725421,170.23775,145.67409,47.634861,67.283943,91.847595,19.649082,0.19203135,0.20746073,14.409972,6.9632001,3.9958377,9.586792,4.5096192,2.5365577,2.4018211,34.153931,13.80607,6.6665463,1,0,0,1,11,13.566921,0,0,5.6825762,148.51303,60.279682,0,2.8471,0,30.35515,0,50.935009,27.047791,0,0,158.78867,0,5.513495,6.7491598,30.947832,0,50.935009,3.185575,23.524246,158.78867,5.2587838,0,74.919998,0.78230602,237.52168,309.64099,2.7920001,2.1129508,-137.60268,-795.4812,22.145411,-9.4304104,9.4304104,-1.11746,61.576908,7.6205955,-2.2766054,44.319714,0.029391639,-5.691102,1.980197,3.8553662,2.2667036,3.7716439,46.596317,1.8746976,-137.86453,-788.78351,35.666698,-9.4100199,9.4100199,-0.73881,0.71891057,2629.9487,3.2950051,1.9805059,-125.58904,-777.7832,6.7811799,-9.2511597,9.2511597,-1.16974,444.22723,221.88753,222.33969,339.31079,104.91644,339.70981,339.73505,0.45216519,0.025245812,0.49949107,0.50050896,0.76382256,0.23617743,0.7647208,0.76477766,247.9584,1.0916051,0.027027884,3.3309031,1.546158,0.54760575,221.90625
mol635,Brc1ccc(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1,96.5,8,0.5,1,4,2.8707612,8.5380926,850,30,16,36,53.272186,1.4797829,15,6,0.15789473,16,38,0,6,0.15789473,22,0,13.346474,10.118802,7.4475102,5.4254265,0,347.20801,21,0,1,17,0,0,0,0,3,0,0,23,14.982763,11.568549,10.041714,7.2540202,0,0.48250595,5.523562,112,1.7806312,1.5472431,-1.5472431,0.14045961,0.29975501,30.053064,42.581608,33.834076,0,10.324173,0,0,123.27969,43.624847,0,0,0,0,12.775052,0.92208648,0.60605818,0.043090176,0.077913553,0.39394182,0.034823373,273.37329,179.67958,12.775052,23.099226,116.79292,10.324173,1.546,-1.5470001,1.546,-1.5470001,0.14036222,0.29993537,0.92208648,0.60605818,0.043090176,0.077913553,0.39394182,0.034823373,273.37329,179.67958,12.775052,23.099226,116.79292,10.324173,0.14036222,0.29993537,15.879017,6.6299357,3.5045972,12.857669,5.3078775,2.7813802,3.2498538,45.377895,21.520105,8.5872965,1,0,0,1,13,0,0,0,0,219.77049,47.30011,13.566921,5.21104,25.385227,0,0,0,24.980858,19.014692,4.4107962,126.5574,0,117.84955,8.4365797,19.014692,25.385227,0,34.635082,3.0551045,123.50229,0,112.60612,46.509998,0.85725188,296.4725,405.02448,3.908,1.9977432,-160.21526,-1052.5198,-10.58439,-8.7553701,8.7553701,-0.0118,24.282198,3.4351289,-4.5796952,16.691736,0.0037039537,-5.3949556,0.38810569,2.9122982,0.12769409,0.85122633,21.271431,2.4527683,-160.37392,-1049.2352,-49.684158,-8.8579502,8.8579502,-0.19373,0.86175722,4622.5151,3.6487517,1.5701115,-150.80276,-1037.3051,-28.923861,-8.8794804,8.8794804,-0.10505,560.55127,300.77811,259.77313,521.24292,39.308323,465.00296,401.86902,41.00499,63.133942,0.53657562,0.46342441,0.92987561,0.07012441,0.82954586,0.71691757,331.88733,1.1757308,0.26410258,2.722156,2.3269231,1.3989408,295.3125
mol636,O=C1C(=Cc2ccccc2)CCc2cc(OC)cc(C)c21,96.5,12,0.5,1,6,3.239825,8.4775343,936,34,12,39,48.361412,1.2400362,18,4,0.097560972,12,41,2,5,0.12195122,27,0,12.349512,11.533015,7.166338,6.3498411,1,278.35098,21,0,0,19,0,0,0,0,2,0,0,23,14.819627,13.112519,10.185872,8.4931669,0,0.48250595,5.523562,110,1.6065536,1.2087463,-1.2087463,0.1569728,0.28781447,59.272438,55.377766,0,8.458519,0,0,0,79.540634,61.274521,0,0,0,13.566921,2.503756,0.94260359,0.56031746,0.05739639,0.05739639,0.43968257,0,263.92389,156.88583,16.070677,16.070677,123.10873,0,1.212,-1.211,1.212,-1.211,0.15676567,0.28736582,0.94260359,0.56031746,0.05739639,0.05739639,0.43968257,0,263.92389,156.88583,16.070677,16.070677,123.10873,0,0.15676567,0.28736582,15.879017,7.0507812,3.5045972,11.409887,4.9752216,2.4385495,2.703177,47.046272,22.551725,8.4798822,1,0,0,0,17,13.566921,0,0,0,234.19452,19.420795,0,4.2160902,10.999887,5.6876111,0,0,36.604515,57.437847,0,123.50229,36.511589,38.569443,8.4801502,23.862217,10.999887,0,21.171303,0,161.23911,23.330795,68.709885,26.299999,0.68409312,279.99457,406.8905,4.303,3.8352952,-143.98012,-981.69147,-18.291071,-9.1291399,9.1291399,-0.40604001,70.935669,10.220108,0.16981854,51.631092,0.013489407,-3.2774611,1.6351135,4.435689,0.080131188,3.0001767,51.461273,3.5310142,-144.27106,-970.63715,-18.12413,-9.0527897,9.0527897,-0.42052999,0.75537974,4245.3193,3.9053395,3.5011797,-135.07481,-965.60101,-20.84823,-9.2218504,9.2218504,-0.47106999,531.11682,354.7529,176.36389,505.26611,25.850683,429.96051,213.57668,178.38901,216.38383,0.66793764,0.33206236,0.95132768,0.048672315,0.80954039,0.4021275,314.19577,0.96461248,0.058721419,3.8038502,1.7703241,0.92176813,288.5625
mol637,ClCc1cc(CCl)c(C)cc1C,96.5,6,0.5,1,3,2.4112027,6.875752,191,17,6,24,31.800268,1.3250113,12,4,0.16666667,6,24,0,4,0.16666667,18,0,8.8367014,6.5689139,4.9653749,3.3618073,1,203.112,12,0,0,10,2,0,0,0,0,0,0,12,9.1378279,7.1378284,5.6850705,4.2708569,0,0.65002245,4.5849624,56,2.5373919,0.57843292,-0.57843292,0.10785747,0.20812748,64.678902,8.5307722,0,0,0,0,0,46.329514,24.509808,59.163895,0,0,0,0,1,0.63973904,0,0,0.36026096,0,203.21289,130.00322,0,0,73.209671,0,0.57999998,-0.57800001,0.57999998,-0.57800001,0.10689655,0.20761245,1,0.63973904,0,0,0.36026096,0,203.21289,130.00322,0,0,73.209671,0,0.10689655,0.20761245,10.083333,4.296875,2.25,10.439736,4.4636922,2.3434997,3.8833141,29.961515,13.958484,5.5210567,0,0,0,0,12,0,0,0,0,194.67134,0,0,4.3138399,0,0,0,0,12.7423,0,0,35.286369,0,183.31619,5.5440001,0,0,0,12.7423,0,73.653244,0,144.94931,0,0.78573751,203.21289,258.49854,4.0240002,3.0472052,-95.13932,-476.9426,-21.41234,-9.3763504,9.3763504,-0.16011,27.63203,1.4936436,-0.042351402,22.10606,0.0085747764,-1.035558,0.17454542,2.9972117,0.01977752,0.85199487,22.148411,3.9377921,-93.612343,-470.67914,-21.00049,-9.6882801,9.6882801,-0.72273999,0.5111562,1623.2169,2.8269653,2.8303795,-86.902527,-466.01236,-16.745371,-9.42733,9.42733,-0.26157001,399.66064,191.23096,208.42967,399.66064,0,110.91396,120.47235,17.198717,9.5583963,0.47848335,0.52151662,1,0,0.27752033,0.30143663,223.64934,1.042101,0.073217712,2.3400877,1.6864173,0.63319898,194.90625
mol638,Brc1cccc(c1)C(=O)c1ccc(OC)c(OC)c1,96.5,10,0.5,1,5,3.1046598,8.1972761,720,29,12,32,48.536037,1.5167512,13,6,0.18181819,12,33,1,6,0.18181819,20,0,12.230158,9.0414515,6.4702506,4.059401,0,321.16998,19,0,1,15,0,0,0,0,3,0,0,20,13.828063,10.413849,9.1513968,5.7659864,0,0.5023343,5.321928,94,1.9141618,1.3182448,-1.3182448,0.14659879,0.2619704,56.6646,55.45002,16.917038,8.458519,0,0,0,61.274521,68.134659,0,0,0,13.566921,5.0075121,0.93493474,0.51837897,0.065065287,0.065065287,0.48162103,0,266.89935,147.98361,18.574432,18.574432,137.49017,0,1.319,-1.317,1.319,-1.317,0.14632297,0.26195899,0.93493474,0.51837897,0.065065287,0.065065287,0.48162103,0,266.89935,147.98361,18.574432,18.574432,137.49017,0,0.14632297,0.26195899,15.39,7.1358023,3.7616327,12.824318,5.8818207,3.0743449,3.9700177,40.524307,20.291691,7.8295207,1,0,0,0,13,13.566921,0,0,0,232.27046,30.38307,0,3.7706001,21.999775,5.6876111,0,0,30.233366,70.767738,0,126.5574,0,56.440948,7.7844501,23.862217,21.999775,0,16.858006,3.0551045,123.50229,5.6876111,116.72183,35.529999,0.87127542,285.47379,368.62051,3.95474,4.0452685,-147.97653,-879.28143,-45.901711,-9.1989803,9.1989803,-0.64908999,77.062729,13.200098,2.4203026,46.434624,0.041429128,-5.6118956,1.7089635,3.2212179,0.14477652,12.456399,44.01432,3.7642612,-148.05798,-873.06293,-52.918468,-9.1032801,9.1032801,-0.66600001,0.86369836,4691.7358,3.8220758,3.6919041,-139.21442,-865.15027,-45.3293,-9.2790203,9.2790203,-0.68695003,524.86975,299.06714,225.80261,486.5451,38.32465,394.46954,297.38205,73.264519,97.087509,0.56979305,0.43020695,0.92698258,0.073017448,0.75155705,0.56658256,300.6293,1.1839687,0.051988456,3.5293331,1.673447,0.80472243,271.26562
mol642,O=C1N2CCCCC2Cc2ccccc12,96.5,7,0.42857143,0.75,4,2.553652,7.5372267,326,25,6,30,40.497643,1.3499215,15,0,0,6,32,1,0,0,25,0,8.7777472,7.9222851,5.749558,4.7474003,0,201.269,15,0,0,13,0,0,0,1,1,0,0,17,10.250712,8.6733618,7.3601732,5.7079082,0,0.61261392,5.0874629,82,1.7721223,0.98805362,-0.98805362,0.25817487,0.33904752,61.200684,21.326929,0,0,0,12.949531,0,49.268696,36.764713,0,0,0,13.566921,0,0.8640722,0.51056808,0.06954632,0.1359278,0.48943195,0.066381477,168.56102,99.600327,13.566921,26.516451,95.477142,12.949531,0.99000001,-0.98699999,0.99000001,-0.98699999,0.25757575,0.33941236,0.8640722,0.51056808,0.06954632,0.1359278,0.48943195,0.066381477,168.56102,99.600327,13.566921,26.516451,95.477142,12.949531,0.25757575,0.33941236,10.173011,4.1076388,1.7439446,8.0401917,3.1870768,1.3327539,1.7083141,34.783894,19.336105,6.0003128,1,0,0,0,12,13.566921,0,0,0,157.88409,12.949531,0,2.23737,0,8.3830976,3.9819686,18.439579,30.233366,18.868406,0,70.572739,56.605217,0,5.8821502,23.862217,3.1243138,0,10.353119,0,146.04636,23.698362,0,20.309999,0.69125706,195.07747,291.16376,2.4030001,3.8071151,-104.01349,-646.91132,-19.54726,-9.3212004,9.3212004,-0.12777001,35.132614,3.2551315,0.53451174,33.147984,0.050491471,-0.69175464,0.69070095,3.1403794,0.090022571,-5.152071,32.613472,3.3280613,-104.25288,-642.61584,-20.534081,-9.5903997,9.5903997,-0.37276,0.54795498,1530.288,2.7573895,3.4915824,-96.610466,-632.96173,-26.373449,-9.2168598,9.2168598,-0.30928001,401.07184,281.57559,119.49626,365.36523,35.706608,278.75983,117.94281,162.07932,160.81702,0.70205772,0.29794228,0.91097206,0.089027964,0.69503713,0.29406905,226.36575,0.96575314,0.062980436,2.7510316,1.4991711,0.69039625,208.40625
mol643,O=C1C(=Cc2ccccc2)C2CCC1(C)C2(C)C,97,8,0.5,1,4,2.8321443,8.0489445,561,32,6,38,43.495815,1.1446267,20,4,0.1,6,40,2,5,0.125,32,0,11.363914,10.955666,6.7813101,6.5771856,1,240.34599,18,0,0,17,0,0,0,0,1,0,0,20,12.966255,11.966255,8.4661617,7.8888116,0,0.53921634,5.321928,104,1.7488304,0.93268973,-0.93268973,0.17785549,0.31283686,59.715405,25.592316,0,8.458519,0,0,0,34.074608,117.51756,0,0,0,13.566921,0,0.94760299,0.63786376,0.052397043,0.052397043,0.36213621,0,245.3584,165.15909,13.566921,13.566921,93.766243,0,0.93699998,-0.93400002,0.93699998,-0.93400002,0.17716116,0.31263384,0.94760299,0.62933415,0.052397043,0.052397043,0.37066588,0,245.3584,162.95055,13.566921,13.566921,95.974777,0,0.17716116,0.31263384,13.005,4.25,1.7383431,10.214063,3.2866976,1.3289937,1.8650297,44.057861,22.82214,7.3691583,1,0,0,0,16,13.566921,0,0,0,221.31892,8.458519,0,4.0952001,0,5.6876111,23.862217,0,7.5963712,3.185575,0,88.215919,55.379993,99.978043,7.4038,23.862217,0,4.4107962,6.37115,0,125.95274,23.330795,99.978043,17.07,0.65834534,258.92532,365.07587,3.8199999,3.105063,-120.04504,-808.36389,76.812698,-9.1936502,9.1936502,-0.40253001,328.63901,216.68068,0.44614807,61.110176,0.24686247,-2.3681593,-5.3476329,45.392231,0.07628423,11.675008,60.440361,2.7285385,-120.43369,-843.17682,22.50564,-9.21661,9.21661,-0.46079001,0.57730097,2249.7991,3.0595207,1.7787532,-113.29343,-828.07477,65.6679,-8.901,8.901,-0.47909999,470.96603,291.25571,179.42873,440.93616,30.029896,272.90659,167.58643,111.82697,105.32016,0.61842185,0.38098016,0.93623769,0.063762337,0.57946128,0.35583547,286.91006,0.91446072,0.19208446,2.8465021,1.456407,1.2475489,262.82812
mol644,ClCc1ccc(OC)c(CCl)c1C,97,7,0.42857143,0.75,4,2.480453,7.1192713,236,20,6,25,37.857574,1.514303,12,5,0.2,6,25,0,5,0.2,19,0,9.2449493,6.5689139,5.0837302,2.8677905,1,219.11099,13,0,0,10,2,0,0,0,1,0,0,13,9.8449354,7.1378284,6.239912,3.7103434,0,0.6193822,4.7004399,60,2.6250269,0.78194994,-0.78194994,0.10278609,0.44452327,68.076416,40.79797,0,0,0,0,0,35.419662,12.254904,59.163895,0,0,0,2.503756,0.98852628,0.50107193,0.01147372,0.01147372,0.49892807,0,215.71284,109.34222,2.503756,2.503756,108.87439,0,0.78200001,-0.78100002,0.78200001,-0.78100002,0.10230179,0.4455826,0.98852628,0.50107193,0.01147372,0.01147372,0.49892807,0,215.71284,109.34222,2.503756,2.503756,108.87439,0,0.10230179,0.4455826,11.076923,5.0242214,2.2684309,11.436269,5.2018061,2.3541737,4.5760965,30.763515,15.874484,5.7534142,0,0,0,0,11,0,0,0,0,198.71278,10.962276,0,4.01402,10.999887,0,0,0,9.5567245,35.383869,0,35.286369,0,155.23361,5.7255001,0,10.999887,0,14.800153,0,73.653244,0,147.00717,9.2299995,0.81405509,218.2166,269.15991,3.6059999,3.2726204,-109.01193,-559.22974,-49.741631,-9.1431904,9.1431904,-0.063819997,40.474854,7.4705353,-0.0050265077,27.534519,0.02060545,-2.1974664,0.58796257,3.8478727,0.026342714,1.0133568,27.539547,4.2937527,-107.55862,-552.39758,-47.716141,-9.2778902,9.2778902,-0.54263002,0.59825218,1814.2303,2.877492,3.0061145,-99.609673,-547.75464,-42.33189,-9.1958704,9.1958704,-0.16571,409.83389,230.52745,176.24969,408.59842,1.2354616,180.27248,137.65102,54.277756,42.621452,0.56248999,0.43005157,0.99698544,0.0030145424,0.43986717,0.33587027,231.37943,1.0534974,0.066922896,2.407896,1.7582172,0.62290972,207.98438
mol645,O=C(C=Cc1oc(cc1)c1ccccc1OC)c1occc1,97,12,0.5,1,6,3.4451706,8.5899477,1190,29,16,36,49.75568,1.3821023,14,6,0.15789473,16,38,2,7,0.18421052,20,0,11.983846,10.350853,6.7686305,5.1040592,1,294.306,22,0,0,18,0,0,0,0,4,0,0,24,15.363597,12.242276,10.775188,7.357738,0,0.46637034,5.5849624,112,1.4191326,1.8362606,-1.8362606,0.12031873,0.25033942,27.206198,82.413422,21.182425,8.458519,8.458519,0,0,98.03923,24.509808,0,0,0,13.566921,7.5112681,0.89861995,0.49297768,0.072347544,0.10138007,0.50702232,0.029032527,261.8096,143.62723,21.07819,29.536709,147.71909,8.458519,1.839,-1.837,1.839,-1.837,0.12017401,0.25040826,0.89861995,0.49297768,0.072347544,0.10138007,0.50702232,0.029032527,261.8096,143.62723,21.07819,29.536709,147.71909,8.458519,0.12017401,0.25040826,16.84375,8.203125,4.3083901,11.185024,5.3304482,2.7557721,2.7100542,44.223103,22.010899,8.413106,1,0,0,0,13,13.566921,0,0,0,218.01039,49.803867,0,4.4443002,10.999887,5.6876111,0,0,34.759857,54.39856,0,187.32948,17.643185,5.2434282,8.2768497,42.876907,10.999887,0,16.141069,8.6343956,178.69508,23.330795,35.383869,52.580002,0.73968089,291.34631,397.88239,3.2880001,5.3693385,-163.67276,-1020.2802,-9.5113096,-8.4377604,8.4377604,-0.87519002,53.446663,12.252347,1.7156571,32.334465,0.046971221,-4.4754958,0.44182903,3.3780308,0.10669269,4.9930177,30.618809,4.7884283,-164.10658,-1015.2784,-43.267658,-8.3769197,8.3769197,-0.68719,1.1670916,5676.8867,4.3919315,4.6273055,-152.60619,-1002.375,-30.19191,-8.5292301,8.5292301,-0.90407997,556.79852,346.10016,210.69833,495.20087,61.597641,636.47821,387.05286,135.40182,249.42535,0.6215896,0.3784104,0.88937175,0.11062825,1.1431032,0.69513988,318.49628,1.0289295,0.015206858,4.3108368,1.859277,0.53159553,286.03125
mol646,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc(C)c1,97,14,0.5,1,7,3.5737171,9.9901199,3402,80,6,43,75.842514,1.7637794,8,11,0.25581396,6,43,1,11,0.25581396,36,0,16.143045,8.8094015,8.2381897,4.3213673,0,553.21198,35,0,0,16,0,17,0,1,1,0,0,35,28.267584,9.5604782,15.142865,5.2490187,0,0.31599712,6.129283,194,3.4577355,4.0347586,-4.0347586,0.11409273,0.07956671,19.495708,17.061544,0,8.6190128,0,0,37.627407,45.466026,24.509808,0,202.44681,0,13.566921,0.13689101,0.86086464,0.77555728,0.037144735,0.13913535,0.22444271,0.1019906,317.59891,286.12646,13.703812,51.331219,82.803673,37.627407,4.0349998,-4.0370002,4.0349998,-4.0370002,0.11400248,0.079514489,0.86086464,0.77555728,0.037144735,0.13913535,0.22444271,0.1019906,317.59891,286.12646,13.703812,51.331219,82.803673,37.627407,0.11400248,0.079514489,33.028572,9.6321545,5.053854,27.381012,7.9388657,4.1479149,6.2106905,44.865345,30.814655,7.7645521,1,0,0,1,31,13.566921,0,0,5.6825762,321.97565,19.649082,0,6.9429202,0,43.797562,23.862217,0,3.185575,0,0,70.572739,0,290.40469,8.0492697,23.862217,254.32193,20.528027,3.185575,20.767498,70.572739,5.2587838,33.326015,29.1,1.2458444,368.93011,444.04584,9.2941999,4.2028227,-474.14847,-3277.592,-793.94873,-9.2970505,9.2970505,-1.12727,56.874611,9.9805651,5.8843336,32.821831,0.040597454,4.7524691,0.72450191,3.1516836,0.96519446,10.155436,26.937494,4.1570983,-469.9653,-3191.6494,-745.21735,-9.3414898,9.3414898,-1.81306,0.46894717,10336.188,4.322494,4.2326951,-432.06766,-3140.634,-845.82983,-9.3350601,9.3350601,-1.59632,598.99615,143.03535,455.96082,570.97296,28.023191,577.14764,1840.7139,312.92548,1263.5662,0.23879176,0.76120824,0.95321643,0.046783593,0.96352476,3.0729976,378.4335,1.7030095,0.073647164,4.5429177,1.3534586,1.2328576,324.84375
mol647,O=C(C)C(=CN)c1ccccc1,97,6,0.5,1,3,2.4521687,6.8721547,197,15,6,23,32.768898,1.4247346,11,4,0.17391305,6,23,2,5,0.2173913,15,0,6.9497004,5.9641018,3.7368162,3.1993587,0,161.20399,12,0,0,10,0,0,0,1,1,0,0,12,8.9746914,6.9746914,5.7532187,4.4687619,0,0.65002245,4.5849624,54,2.4410191,0.9204179,-0.9204179,0.17555849,0.33433861,15.004698,25.592316,17.238026,8.458519,0,0,0,37.702133,61.274521,0,0,0,13.566921,6.6511192,0.89100099,0.6425997,0.10899904,0.10899904,0.3574003,0,165.27022,119.19469,20.21804,20.21804,66.293556,0,0.92000002,-0.921,0.92000002,-0.921,0.17608696,0.3344191,0.89100099,0.6425997,0.10899904,0.10899904,0.3574003,0,165.27022,119.19469,20.21804,20.21804,66.293556,0,0.17608696,0.3344191,10.083333,4.8888888,2.7777777,6.9079466,3.2198112,1.7730441,1.8535236,26.836723,12.323277,4.9635239,1,0,0,1,9,13.566921,0,0,17.742489,133.16751,8.458519,0,1.5752,32.897186,5.6876111,23.862217,0,3.185575,0,0,108.61585,0,33.326015,4.92874,23.862217,0,0,3.185575,36.082764,105.43027,5.6876111,33.326015,43.09,0.68152243,185.48825,236.53513,1.191,4.7156529,-84.928062,-437.96506,-0.63677001,-8.4696798,8.4696798,0.34382999,39.376282,6.2453704,1.0993046,21.820318,0.042038314,-1.5997152,0.36093593,1.8801332,0.10649931,9.027483,20.721014,3.0727327,-85.11145,-435.14706,2.9372201,-8.9523401,8.9523401,-0.080480002,0.5084579,1053.3474,2.5562181,4.0448937,-78.469299,-427.74826,-1.12395,-8.79356,8.79356,-0.054359999,369.46707,211.84633,157.62074,327.95209,41.514961,194.89862,145.1687,54.225586,49.729916,0.57338351,0.42661649,0.88763553,0.11236444,0.52751285,0.39291379,199.80292,0.95528293,0.078183047,2.5319538,1.4772493,0.70796543,168.75
mol649,N#C[nH0]1c2ccccc2c(C)c1C,97,6,0.5,1,3,2.3080299,7.1322675,218,21,9,23,30.768896,1.3377781,10,3,0.125,10,24,0,3,0.125,13,1,7.7038283,6.809401,4.2217774,3.3273504,0,170.215,13,0,0,11,0,0,0,2,0,0,0,14,9.4222851,7.8449349,6.2532187,4.4711971,0,0.64772749,4.8073549,68,2.1655354,0.71317124,-0.71317124,0.26461491,0.35218844,34.500408,23.761095,0,24.790518,0,0,0,51.958797,36.764713,0,17.742489,0,0,0,1,0.56177247,0,0,0.43822756,0,189.51802,106.466,0,0,83.052017,0,0.713,-0.713,0.713,-0.713,0.26507714,0.35203367,1,0.56177247,0,0,0.43822756,0,189.51802,106.466,0,0,83.052017,0,0.26507714,0.35203367,9.5510206,3.6300001,1.4268727,6.133719,2.2340765,0.84657359,1.054092,28.22793,13.57207,5.2959108,1,0,0,0,9,17.742489,0,0,0,151.25847,13.399102,0,2.5873239,0,1.8990928,0,47.232273,5.9423227,0,0,75.289841,0,66.652031,5.2423,0,32.95845,0,22.115242,4.7171016,70.572739,0,66.652031,28.719999,0.68052822,189.51802,250.12187,2.905,2.5515585,-84.899216,-464.24612,88.408234,-8.6599398,8.6599398,-0.24638,21.837879,2.5777566,-0.59070832,17.579884,4.1567637e-05,-0.81582093,-0.27826858,1.9571388,0.60596925,0.0013278881,18.170591,2.3723087,-85.011063,-463.24768,73.858971,-8.80159,8.80159,-0.43206999,0.48052469,1060.8817,2.4965172,2.5102131,-77.205025,-451.07391,69.246552,-8.6738901,8.6738901,-0.43171,371.78119,213.05124,158.72995,371.78119,0,151.90553,113.17446,54.321285,38.731075,0.57305545,0.42694455,1,0,0.40858853,0.30441147,202.29797,0.90464705,0.025429636,2.3228781,1.7948987,0.37042177,188.15625
mol651,O=C1Cc2c1c(C)cc(C)c2C,97.5,6,0.5,1,3,2.2679915,6.8883042,177,18,6,24,28.965803,1.2069085,12,3,0.12,6,25,1,3,0.12,18,0,7.6927052,7.2844572,4.2385812,4.0344572,0,160.216,12,0,0,11,0,0,0,0,1,0,0,13,8.878315,7.878315,5.6090608,5.0317106,0,0.68129086,4.7004399,66,2.1220369,0.6200493,-0.6200493,0.27093023,0.47043297,57.829098,4.2653861,0,8.458519,0,0,0,65.077194,12.254904,0,0,0,13.566921,0,0.91596931,0.56300944,0.084030665,0.084030665,0.43699053,0,147.8851,90.899017,13.566921,13.566921,70.553001,0,0.62099999,-0.61900002,0.62099999,-0.61900002,0.27053139,0.47172859,0.91596931,0.56300944,0.084030665,0.084030665,0.43699053,0,147.8851,90.899017,13.566921,13.566921,70.553001,0,0.27053139,0.47172859,8.5917158,2.75,1.1479592,6.3585672,1.9732467,0.803783,1.0455852,28.163515,14.076484,4.899334,1,0,0,0,10,13.566921,0,0,0,130.88504,8.458519,0,2.35063,0,5.6876111,0,0,39.790092,18.868406,0,17.643185,0,99.978043,4.8687501,23.862217,0,0,15.927875,0,36.511589,5.6876111,99.978043,17.07,0.672333,161.45203,238.29858,2.464,3.3610704,-82.066078,-439.10202,12.58368,-9.4165401,9.4165401,-0.32192001,39.598522,19.494383,-0.53225571,19.743204,3.1152529e-05,-1.886138,-2.6047196,3.5400584,0.78850001,-0.57443559,20.275459,2.856797,-82.295807,-437.09729,-7.6549902,-9.5373402,9.5373402,-0.54931998,0.57517415,946.93738,2.4311273,3.0607948,-77.239349,-430.89212,-5.2202401,-9.4701099,9.4701099,-0.36166,361.86752,238.25003,123.61749,329.56647,32.301037,147.95328,76.519226,114.63255,71.434044,0.65839022,0.34160978,0.91073793,0.089262053,0.40886033,0.21145646,198.64789,0.90421724,0.056260075,2.1724722,1.8669155,0.51529318,177.1875
mol653,O=[N+]([O-])c1cc(OC)c(OC)cc1C(c1oc(C)cc1)c1oc(C)cc1,97.5,10,0.5,1,5,3.08161,9.1699152,1496,41,16,45,70.20237,1.5600526,19,10,0.21276596,16,47,1,10,0.21276596,30,0,14.938155,12.041451,7.9720898,5.342093,0,357.362,26,0,0,19,0,0,0,1,6,0,0,28,18.84457,13.438793,12.439091,7.0873537,0,0.41210872,5.8073549,136,1.8681437,2.2460027,-2.2460027,0.12376649,0.20649663,90.051071,59.47805,50.751118,0,0,6.6995511,0,98.769875,0,0,0,0,33.931049,10.015024,0.85517234,0.40811464,0.12566945,0.14482768,0.59188539,0.019158229,299.05011,142.71594,43.946072,50.645622,206.9798,6.6995511,2.2449999,-2.244,2.2449999,-2.244,0.12383074,0.20677362,0.85517234,0.40811464,0.12566945,0.14482768,0.59188539,0.019158229,299.05011,142.71594,43.946072,50.645622,206.9798,6.6995511,0.12383074,0.20677362,20.727041,9,4.54321,15.174585,6.5003905,3.2496998,3.7938743,52.021069,29.690933,9.5324097,0,0,0,0,13,0,0,0,0,233.42984,101.39674,0,4.5950398,21.999775,7.0856161,0,50.935009,24.980858,89.782425,4.4107962,105.85911,0,79.89563,9.4035397,26.100309,21.999775,50.935009,39.87851,2.7567475,105.85911,0,137.41977,90.559998,0.77418464,349.69574,461.59787,3.0517399,5.5440207,-208.87378,-1558.4105,-36.853649,-8.9595499,8.9595499,-0.84276998,61.818546,12.183501,-6.5163956,24.631891,0.032955516,-6.2575607,1.3009092,3.7549231,4.8197856,19.914364,31.148287,4.8439269,-209.55251,-1543.4991,-64.084221,-9.11411,9.11411,-1.0212801,0.53440714,4494.5317,3.5464027,5.5184445,-193.51418,-1531.3488,-69.294693,-9.11621,9.11621,-0.92488998,611.83673,398.00751,213.82921,524.24463,87.592094,893.52692,479.83273,184.17831,413.69415,0.65051264,0.34948736,0.85683745,0.14316253,1.4604008,0.78424966,382.60675,1.0615041,0.4463473,2.8417423,2.145082,1.8985461,336.65625
mol655,ClC1=CC=CC=2C1=NC(c1ccccc1)C=2c1ccccc1,97.5,9,0.44444445,0.80000001,5,2.9431334,8.668067,951,36,12,35,44.980629,1.2851608,13,2,0.052631579,12,38,4,2,0.052631579,22,0,12.58666,11.005553,7.5795445,6.5653839,0,302.784,22,0,0,20,1,0,0,1,0,0,0,25,14.940947,13.23384,10.843337,9.4494896,0,0.47938794,5.643856,120,1.567306,1.1171857,-1.1171857,0.13112608,0.23513484,4.4170794,66.669319,6.6995511,0,0,0,0,16.671984,176.64079,0,0,0,5.6825762,0,0.97946906,0.71896243,0.020530924,0.020530924,0.28103757,0,271.09872,198.99535,5.6825762,5.6825762,77.78595,0,1.117,-1.117,1.117,-1.117,0.13070725,0.2354521,0.97946906,0.71896243,0.020530924,0.020530924,0.28103757,0,271.09872,198.99535,5.6825762,5.6825762,77.78595,0,0.13070725,0.2354521,15.5232,6.8571429,3.04,10.997705,4.7712369,2.0876737,2.3851209,47.148308,15.951691,9.0676689,1,0,0,0,20,5.6825762,0,0,0,255.14583,6.6995511,0,5.1675901,0,2.7567475,0,3.9819686,6.37115,23.47171,0,232.54697,0,39.148643,9.2659998,0,16.78553,3.9819686,13.057331,3.185575,229.36139,2.7567475,39.148643,12.36,0.72743177,276.78131,416.23697,5.7119999,3.9971051,-143.82533,-983.29187,140.95197,-8.8368397,8.4036703,-5.4008398,148.60478,49.588036,1.7406362,46.702049,0.078031719,-3.6423452,-0.61998343,42.126644,55.250725,10.730002,44.961414,4.4907331,-143.0643,-975.61914,116.78388,-8.8678198,8.4553804,-5.4026599,0.55194485,3735.7673,3.5125575,3.4253254,-132.07205,-963.95392,125.69113,-8.8879499,8.47402,-5.4956298,530.98199,264.69376,266.28824,523.67957,7.3023801,295.6629,297.44394,1.5944877,1.7810427,0.49849856,0.50150144,0.98624742,0.013752596,0.5568229,0.56017715,313.89188,1.0165867,0.098369718,2.8168731,2.3702598,0.88348252,297.84375
mol656,O=C([nH0]1c2ccccc2c(C)c1C)c1ccccc1,97.5,9,0.44444445,0.80000001,5,2.8928335,8.2238178,650,32,15,34,44.883511,1.3201032,15,4,0.11111111,16,36,1,4,0.11111111,19,0,11.051615,10.196153,6.3629785,5.4880338,0,249.31299,19,0,0,17,0,0,0,1,1,0,0,21,13.405413,11.828063,9.1983776,7.621027,0,0.51875818,5.3923173,102,1.7490863,1.1225023,-1.1225023,0.23440191,0.24956398,36.708946,45.088024,0,0,0,12.949531,0,76.468605,73.529427,0,0,0,13.566921,0,0.89734697,0.63320827,0.05252156,0.10265303,0.36679173,0.050131463,231.795,163.56496,13.566921,26.516451,94.746506,12.949531,1.124,-1.122,1.124,-1.122,0.23398577,0.24955437,0.89734697,0.63320827,0.05252156,0.10265303,0.36679173,0.050131463,231.795,163.56496,13.566921,26.516451,94.746506,12.949531,0.23398577,0.24955437,13.959184,5.7800002,2.4921579,9.3516932,3.7771046,1.5970341,1.8590696,41.823895,19.336105,7.772646,1,0,0,0,14,13.566921,0,0,0,207.71896,26.348633,0,3.94664,0,7.1578765,0,0,32.990112,0,0,163.50577,0,66.652031,7.7582502,23.862217,1.8990928,0,9.1278973,4.7171016,158.78867,5.2587838,66.652031,22,0.68253762,258.31146,365.27365,4.3210001,3.6417196,-126.12793,-844.21686,48.07719,-8.3841896,8.3841896,-0.46647,55.723263,4.2197537,-0.27556923,36.34914,0.086669892,-1.6601129,0.041834917,4.8174973,0.099150099,10.208368,36.624706,3.3430603,-126.34797,-839.57745,28.39967,-8.4255695,8.4255695,-0.60837001,0.52243167,2585.2715,3.2201836,3.3309088,-117.09942,-826.48926,21.443239,-8.44098,8.44098,-0.59314001,471.85245,272.63126,199.22119,446.41916,25.433302,306.43753,223.52618,73.410065,82.911354,0.57778919,0.42221078,0.94609904,0.053900961,0.6494351,0.47372049,280.04724,0.9547078,0.086722456,3.0985758,1.7980127,0.91248953,261.14062
mol657,O=C1OC(OC(=O)C1)(C)C,97.800003,4,0.25,0.33333334,3,1.9717262,6.3525534,109,11,0,18,27.548876,1.530493,8,2,0.11111111,0,18,2,2,0.11111111,16,0,5.8400998,4.2071066,2.9318516,1.7071068,1,144.12599,10,0,0,6,0,0,0,0,4,0,0,10,7.776021,4.3618073,4.4948006,1.8164966,0,0.72192812,4.321928,50,2.5338519,1.1118027,-1.1118027,0.24666543,0.25342721,34.123089,0,8.701313,1.1085443,0,29.416998,0,37.495354,0,0,0,0,32.141354,0,0.56948185,0.48701546,0.2247857,0.43051818,0.51298457,0.20573248,81.428299,69.636711,32.141354,61.558353,73.349945,29.416998,1.1109999,-1.112,1.1109999,-1.112,0.24662466,0.25359711,0.56948185,0.48701546,0.2247857,0.43051818,0.51298457,0.20573248,81.428299,69.636711,32.141354,61.558353,73.349945,29.416998,0.24662466,0.25359711,8.1000004,2.5599999,2.2857144,6.6326399,2.0443733,1.7880816,1.3559592,19.102345,14.493656,3.2747488,2,0,0,0,4,27.133842,0,0,0,75.73394,34.424511,0,0.21259999,0,15.490929,69.724205,0,0,0,0,0,18.868406,66.652031,3.0880001,69.724205,0,0,0,0,18.868406,15.490929,66.652031,52.599998,0.84652776,142.98665,170.25549,1.0470001,3.0377469,-93.689339,-416.48532,-166.05869,-11.6787,11.6787,0.308,9.4425478,8.1845341,-8.2645016,1.1149831,0.057664279,-1.0652221,0.0038141801,0.40418288,0.16603078,-0.32263148,9.3794851,2.2775578,-94.086632,-413.96655,-163.70999,-11.71216,11.71216,0.22702999,0.47363687,599.71674,2.0398674,2.6322472,-87.150887,-408.28827,-174.10094,-11.66359,11.66359,0.28240001,308.06329,182.06137,126.00193,183.05887,125.00444,202.27019,140.11415,56.059448,62.156044,0.59098691,0.40901309,0.59422481,0.40577516,0.65658647,0.45482257,153.882,1.1387733,0.35206237,1.7654719,1.0499936,1.0475401,126.5625
mol661,ClC1N2Oc3ccc[nH0]c3C2=C(C(=O)OC(C)C)C(Cl)C1Cl,98,9,0.44444445,0.80000001,5,2.9208956,8.6726589,925,40,6,35,66.606445,1.9030412,13,5,0.13513513,6,37,2,5,0.13513513,29,0,14.062304,8.5414515,8.0236053,4.0653839,1,363.62799,22,0,0,14,3,0,0,2,3,0,0,24,16.016144,9.3174725,10.413591,4.8962822,0,0.46637034,5.5849624,120,1.8865135,1.6766275,-1.6766275,0.17484909,0.18419497,42.33823,45.603035,20.615238,0,0,14.708499,0,62.005161,0,88.745842,0,0,25.151855,2.503756,0.85956877,0.59139341,0.091674559,0.14043121,0.40860656,0.048756655,259.3075,178.40662,27.655613,42.364113,123.265,14.708499,1.6720001,-1.675,1.6720001,-1.675,0.17523924,0.18447761,0.85956877,0.59139341,0.091674559,0.14043121,0.40860656,0.048756655,259.3075,178.40662,27.655613,42.364113,123.265,14.708499,0.17523924,0.18447761,16.84375,6.4814816,2.9219532,16.814493,6.4696693,2.9164474,4.944737,44.454308,22.241692,8.4751816,2,0,0,0,13,19.249496,0,0,0,228.19655,44.972237,0,3.1470001,11.218763,30.26964,55.079411,0,2.7567475,3.185575,0,55.257473,0,189.34138,8.3774996,34.862103,33.742939,0,31.403055,2.7567475,52.500725,7.7454643,184.09796,51.66,0.9250142,301.67163,393.10532,2.849,4.083334,-193.60614,-1262.7269,-22.01125,-9.3559504,9.3559504,-1.20912,60.055992,26.988199,-1.4821252,27.767563,0.081718586,-3.0744121,-0.13788933,3.4290018,0.33456016,1.9274,29.249687,5.4054537,-191.52158,-1248.7681,-52.720161,-9.4511099,9.4511099,-1.46355,0.78956985,4141.7422,3.3749154,3.7059197,-173.99554,-1233.8892,-46.016762,-9.3231897,9.3231897,-1.22525,543.89349,276.67038,267.22308,506.65891,37.234573,462.5929,447.59869,9.4472961,14.994209,0.50868487,0.49131513,0.93154067,0.06845931,0.85052109,0.82295281,329.56235,1.2330945,0.10605977,2.9267876,2.1884503,0.9531616,294.89062
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mol667,S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)c1ccc(OCC)cc1,98,16,0.5,1,8,3.6713693,9.0651989,1855,40,17,41,75.20488,1.8342654,15,6,0.13636364,17,44,1,6,0.13636364,26,0,14.641603,9.9032593,8.8962593,4.8885164,0,369.405,26,0,0,17,0,0,0,5,3,0,1,29,18.095648,11.405413,12.652199,6.6397595,0,0.42228913,5.8579812,140,1.281971,1.924948,-1.924948,0.14085752,0.17920683,39.514507,74.357094,13.741035,11.190562,13.166624,6.6995511,0,94.485641,19.760618,18.842079,0,3.8753545,33.931049,2.503756,0.81878304,0.52217788,0.12139133,0.18121697,0.47782212,0.059825648,271.89154,173.3985,40.310158,60.176334,158.66937,19.866175,1.924,-1.926,1.924,-1.926,0.14085239,0.17912772,0.81878304,0.52217788,0.12139133,0.18121697,0.47782212,0.059825648,271.89154,173.3985,40.310158,60.176334,158.66937,19.866175,0.14085239,0.17912772,19.322235,8.56633,4.2244897,14.768619,6.4721065,3.1653423,3.6763105,50.727894,24.490105,9.7741728,2,0,0,1,15,18.842079,0,0,9.4210396,214.81622,75.950066,0,3.4675,10.999887,60.076431,0,71.861267,3.185575,0.69307917,0,146.65897,2.3471277,73.545731,9.7794104,7.0856161,46.102474,51.628086,10.776131,26.158472,141.14548,20.926258,65.545555,97.790001,0.82712442,332.06787,446.61359,3.842,4.2369413,-197.98541,-1356.2596,143.32974,-8.6411695,8.6411695,-1.75562,72.265152,18.490774,-0.28816062,45.257698,0.023401476,-5.9162188,-0.099658214,6.3226404,0.59826106,2.2702997,45.545856,4.2963681,-199.9194,-1350.2267,98.817947,-8.9604197,8.9604197,-1.82528,0.89156312,8180.7207,4.7059183,4.8639832,-178.52835,-1320.4661,105.61559,-8.9915104,8.9915104,-1.86401,610.73602,328.64899,282.08704,506.37888,104.35716,632.32068,543.29962,46.561958,89.021034,0.53811955,0.46188045,0.82912886,0.17087114,1.035342,0.88958174,362.1785,1.1211609,0.06657549,4.5638952,1.7754215,1.1775867,329.48438
mol670,Clc1[nH0]c(c[nH0]c1C(C)(C)C)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,98.5,12,0.5,1,6,3.507652,9.3236151,2111,45,12,42,83.422829,1.9862579,14,9,0.20930232,12,43,1,9,0.20930232,30,0,15.513757,10.309402,8.1047096,4.7707257,0,425.75998,28,0,0,17,1,6,0,3,1,0,0,29,21.491199,11.369879,12.586372,5.89043,0,0.38060221,5.8579812,150,2.011961,2.3781176,-2.3781176,0.17555751,0.13490655,45.088024,44.924091,6.6995511,17.62977,0,12.949531,18.091003,36.764713,85.824982,0,71.451813,5.6825762,19.249496,0.13689101,0.84606129,0.60113859,0.068777733,0.15393871,0.39886141,0.085160986,308.38293,219.11047,25.068964,56.109501,145.38197,31.040535,2.3770001,-2.381,2.3770001,-2.381,0.17543122,0.1348173,0.84606129,0.60113859,0.068777733,0.15393871,0.39886141,0.085160986,308.38293,219.11047,25.068964,56.109501,145.38197,31.040535,0.17543122,0.1348173,24.271107,8.6257086,6.4975009,19.697603,6.9429708,5.1993966,4.8842812,48.879101,27.200897,9.1629181,3,0,0,1,19,24.932074,0,0,5.6825762,279.49219,42.058941,0,6.3667002,0,56.840595,0,0,35.746861,0,15.519032,73.215691,0,231.64412,9.0715199,23.862217,123.33174,15.519032,11.884645,23.839277,70.143913,5.2587838,139.12669,54.880001,0.94829905,364.49243,448.97229,4.9860501,6.419148,-286.02557,-1769.5341,-280.72269,-9.8345604,9.8345604,-1.42093,76.595177,8.7748623,3.055486,51.356113,0.016722299,1.0212117,1.5064795,6.2759604,1.2476989,8.665041,48.300629,6.5398259,-283.88828,-1754.6492,-266.99393,-9.9211302,9.9211302,-1.7092299,0.78362656,10202.355,4.8951702,6.1664009,-258.91541,-1715.2158,-305.83035,-9.6911697,9.6911697,-1.48655,616.37915,250.03131,366.34784,559.41998,56.959152,594.3244,872.27423,116.31654,277.94983,0.40564531,0.59435469,0.90759075,0.092409275,0.96421885,1.4151585,370.09625,1.2938576,0.040569622,4.6743121,1.6846031,0.94149536,329.0625
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mol672,OC1(C#Cc2ccccc2)Cc2ccccc21,98.5,10,0.5,1,5,3.0739305,7.8457646,552,22,12,29,33.8619,1.1676517,12,3,0.096774191,12,31,0,4,0.12903225,18,1,9.3504725,8.9032593,5.6687474,5.4451408,0,220.271,17,0,0,16,0,0,0,0,1,0,0,19,11.717332,10.717332,8.2786055,7.778605,0,0.56150466,5.2479277,92,1.4840127,1.0403492,-1.0403492,0.2035419,0.35762206,19.440624,38.388474,0,0,10.324173,0,0,28.926888,117.40131,0,0,0,0,7.7675405,0.9185971,0.69334728,0.034949716,0.08140289,0.30665275,0.046453174,204.1573,154.09575,7.7675405,18.091713,68.153275,10.324173,1.04,-1.04,1.04,-1.04,0.20384616,0.3576923,0.9185971,0.68341005,0.034949716,0.08140289,0.31658998,0.046453174,204.1573,151.88721,7.7675405,18.091713,70.361809,10.324173,0.20384616,0.3576923,12.055402,4.9382715,2.4197531,8.1440439,3.2455418,1.5555556,1.5548139,36.963516,13.118484,6.8493171,1,0,0,1,16,0,0,0,0,196.32756,0,13.566921,2.793478,25.385227,0,0,34.061146,9.5567245,18.868406,0,158.78867,0,0,6.7479801,0,25.385227,0,43.617874,0,177.65706,0,0,20.23,0.6790455,222.24901,324.38327,4.0110002,1.6744235,-109.71259,-642.36597,95.271149,-9.2825298,9.2825298,-0.15851,39.069828,6.7125607,-0.095464677,28.915716,0.00040649573,-2.6575153,-0.60936052,2.9428997,0.05774074,1.1076063,29.011181,1.708226,-109.88424,-640.70276,69.575447,-9.1233902,9.1233902,-0.23027,0.33002514,2780.5522,3.5529318,1.5460013,-102.79212,-629.82837,85.61779,-9.4149303,9.4149303,-0.23579,474.42792,267.61099,204.87653,430.53738,43.890537,278.31543,213.07159,62.734463,65.243843,0.56407094,0.43183911,0.90748745,0.092512555,0.58663374,0.44911268,259.07315,0.94416606,0.091706432,3.5408344,1.4571812,1.0722734,233.29688
mol675,O=C(OCC)C=1N=NC(C)C=1C(=O)OCC,98.5,9,0.44444445,0.80000001,5,2.8368549,7.7165256,440,22,0,29,49.55645,1.7088431,13,9,0.31034482,0,29,4,9,0.31034482,25,0,9.4416342,6.9142137,4.9552741,2.9142137,1,225.224,16,0,0,10,0,0,0,2,4,0,0,16,12.129392,7.3009648,7.6125908,3.3248971,0,0.54356444,5,74,2.6281216,1.5550094,-1.5550094,0.20023809,0.20221294,38.388474,53.663681,0,8.9080906,0,14.708499,14.708499,56.243034,0,9.4210396,9.4210396,0,27.133842,5.0075121,0.74092007,0.4512828,0.13527295,0.25907993,0.5487172,0.12380698,176.04536,107.22646,32.141354,61.558353,130.37724,29.416998,1.571,-1.572,1.571,-1.572,0.20050924,0.19847329,0.74092007,0.4512828,0.13527295,0.25907993,0.5487172,0.12380698,176.04536,107.22646,32.141354,61.558353,130.37724,29.416998,0.20050924,0.19847329,14.0625,6.6666665,3.495199,10.708464,4.9760318,2.5697837,3.3303537,31.67631,21.279692,5.7056742,4,0,0,0,6,45.975922,0,0,0,134.55084,47.823612,0,0.51758999,0,21.004423,69.724205,46.263313,0,33.326015,0,0,0,99.978043,5.7052999,69.724205,33.326015,4.4107962,0,0,0,62.856941,99.978043,77.32,0.79552656,237.60371,283.1131,1.062,3.0320675,-136.7021,-779.9942,-76.150078,-11.18526,10.21497,-6.57866,77.138657,37.681335,-2.4863973,8.0643988,0.011931563,-0.57674146,-3.894309,28.866461,42.322674,6.4088397,10.550797,2.8332655,-137.23267,-772.74829,-107.65776,-11.20076,10.47836,-6.7364402,0.53340209,1766.0222,2.800211,3.1139205,-124.99179,-762.96539,-90.666771,-10.81705,10.17026,-6.5900898,432.89246,264.09442,168.798,367.39697,65.495483,410.13867,262.4809,95.296425,147.65776,0.61006939,0.38993061,0.84870267,0.15129736,0.94743776,0.60634208,253.35712,1.082889,0.13308044,2.5970464,1.8969098,0.94740742,207.98438
mol677,[S+2]([O-])([O-])(Oc1ccccc1C(C)C)c1ccc([N+](=O)[O-])cc1,99,11,0.45454547,0.83333331,6,3.2934315,8.6179113,1092,34,12,37,63.933414,1.7279302,15,7,0.18421052,12,38,1,7,0.18421052,25,0,12.909352,9.1961527,7.997345,5.092093,0,321.353,22,0,0,15,0,0,0,1,5,0,1,23,16.328062,10.543606,10.309367,6.7708569,0,0.4530769,5.523562,112,1.9299946,1.6217953,-1.6217953,0.18381605,0.15928617,62.826031,62.660931,11.512783,0,0,10.884152,0,2.2085397,86.514969,0,0,32.016521,38.876144,0,0.73405915,0.51907688,0.23054521,0.26594082,0.48092312,0.035395611,225.72325,159.61618,70.89267,81.776817,147.8839,10.884152,1.625,-1.6210001,1.625,-1.6210001,0.18338461,0.15916102,0.73405915,0.51907688,0.23054521,0.26594082,0.48092312,0.035395611,225.72325,159.61618,70.89267,81.776817,147.8839,10.884152,0.18338461,0.15916102,18.340265,7.7134986,4.75,14.959727,6.2266445,3.8055599,4.2340412,44.411896,26.046104,8.2990627,2,0,0,0,14,32.016521,0,0,0,197.91457,65.546997,0,3.4858999,8.545414,55.257305,8.583149,50.935009,3.185575,1.5507339,4.4107962,141.14548,0,74.652206,8.1441202,55.257305,8.545414,52.485741,12.839799,2.7567475,141.14548,0,75.235176,89.190002,0.82370627,307.50006,390.13058,3.9760001,1.7986108,-178.92621,-1167.0239,-59.665359,-9.2884398,9.2884398,-2.13694,45.921234,9.3725595,-7.3459802,37.368996,0.0030059493,-7.7809978,1.1405543,4.2876382,1.1227013,-6.2515178,44.714977,3.1685255,-180.6274,-1155.2113,101.14183,-9.4512596,9.4512596,-2.4447899,0.22945091,4703.3794,3.8257258,2.3830814,-165.70378,-1135.7754,-72.964279,-9.37325,9.37325,-1.96429,544.47394,317.63931,226.83458,402.23047,142.24345,516.16388,367.69885,90.804741,148.46504,0.58338761,0.41661242,0.73875064,0.26124933,0.94800484,0.67532873,321.91656,1.1234891,0.11107994,3.4348702,1.8299639,1.1447961,286.03125
mol678,O=C(OC)c1ccccc1NC(=O)c1ccccc1,99,10,0.5,1,5,3.0929837,8.2045403,728,27,12,32,48.536037,1.5167512,13,6,0.18181819,12,33,2,6,0.18181819,19,0,10.420897,8.6961527,5.7586546,4.2380338,0,255.27299,19,0,0,15,0,0,0,1,3,0,0,20,13.664926,10.250712,9.2195454,6.1329932,0,0.5023343,5.321928,92,1.8800178,1.6502682,-1.6502682,0.17909053,0.19477656,27.206198,60.092724,0,8.6190128,0,27.65803,0,49.019615,61.274521,0,0,0,27.133842,2.6406472,0.78215933,0.53127819,0.11293419,0.21784069,0.46872178,0.1049065,206.21207,140.06862,29.774488,57.432518,123.57597,27.65803,1.653,-1.65,1.653,-1.65,0.17906836,0.19454545,0.78215933,0.53127819,0.11293419,0.21784069,0.46872178,0.1049065,206.21207,140.06862,29.774488,57.432518,123.57597,27.65803,0.17906836,0.19454545,15.39,7.6952662,4.2314048,10.563126,5.160316,2.7861178,2.8688982,38.57431,18.703691,7.3407679,2,0,0,1,12,27.133842,0,0,5.6825762,182.35196,36.861336,0,2.7255001,0,31.014997,10.999887,0,54.095581,35.383869,0,158.78867,0,2.7567475,7.21767,58.724319,0,0,6.37115,20.767498,158.78867,13.004248,35.383869,55.400002,0.73685145,263.64459,346.4375,2.7980001,2.1945689,-141.67484,-866.39233,-65.342133,-8.9960299,8.9960299,-0.53250998,64.639328,8.0785666,-1.535741,47.625225,0.01807679,-3.0366366,1.7698522,3.5704491,1.9069592,3.577157,49.160965,3.0794787,-141.98582,-863.73523,-60.656269,-9.2956696,9.2956696,-0.48010001,0.47016531,2972.5876,3.4124391,2.4845662,-130.9623,-850.36121,-65.725929,-8.8042097,8.8042097,-0.62537998,487.15973,298.71429,188.44545,430.24252,56.917229,493.77472,310.935,110.26882,182.83971,0.61317521,0.38682479,0.88316518,0.11683484,1.0135787,0.6382609,275.28848,1.0169606,0.026264494,3.2527249,2.1124983,0.52714717,251.01562
mol682,O(C)c1ccc(cc1)c1[nH0]cc2ccccc2c1,99.199997,11,0.45454547,0.83333331,6,3.1375964,8.0099335,633,27,16,31,41.474369,1.3378829,13,3,0.090909094,17,33,0,3,0.090909094,16,0,10.128964,9.2735023,5.8589211,4.7647429,0,235.286,18,0,0,16,0,0,0,1,1,0,0,20,12.372033,10.957819,8.8645048,6.8409014,0,0.53921634,5.321928,94,1.5246869,1.0358423,-1.0358423,0.080684818,0.33587345,46.160652,70.608086,0,0,0,0,0,38.973251,73.529427,0,0,0,5.6825762,2.503756,0.96552509,0.50825465,0.034474902,0.034474902,0.49174535,0,229.27142,120.68901,8.1863317,8.1863317,116.76874,0,1.035,-1.035,1.035,-1.035,0.08115942,0.33623189,0.96552509,0.50825465,0.034474902,0.034474902,0.49174535,0,229.27142,120.68901,8.1863317,8.1863317,116.76874,0,0.08115942,0.33623189,13.005,5.9698215,2.9629629,8.7901516,3.9323697,1.9146518,1.9203403,38.730309,17.447691,7.3528109,1,0,0,0,14,5.6825762,0,0,0,204.86,17.661827,0,3.9103999,10.999887,16.78553,0,0,0,35.383869,0,187.09126,0,5.2434282,7.3730998,0,27.785418,0,5.2434282,11.088251,176.00302,0,35.383869,22.120001,0.6882202,237.45775,341.87604,3.809,1.2479527,-119.39822,-725.59644,40.083912,-8.4888401,8.4888401,-0.63349003,62.967773,7.4837971,-0.10687527,47.884434,0.0029508877,-1.6538126,0.091340609,5.1221209,0.051532175,2.3831313,47.99131,1.3546535,-119.56597,-722.45343,31.875299,-8.40275,8.40275,-0.67517,0.32841018,3307.7219,3.7494404,1.2409097,-110.60007,-710.63776,34.66798,-8.6298304,8.6298304,-0.75041997,472.49597,301.15393,166.31192,455.58429,16.911669,311.69431,172.13284,134.84201,139.56148,0.63736826,0.3519859,0.96420783,0.035792198,0.65967613,0.36430541,266.72357,0.98536211,0.014201726,3.9762025,1.4094079,0.47384802,238.78125
mol686,Brc1cc([N+](=O)[O-])c(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1,99.5,9,0.44444445,0.80000001,5,3.0075727,8.9317675,1208,37,16,38,65.021767,1.7110991,14,7,0.175,16,40,1,7,0.175,23,0,14.532833,10.041451,7.9529324,5.342093,0,392.20499,24,0,1,17,0,0,0,1,5,0,0,26,17.430357,11.438793,11.363081,7.0873537,0,0.43739632,5.7004399,128,1.8351313,1.9817146,-1.9817146,0.15229084,0.23403665,42.307968,33.885735,33.834076,8.458519,10.324173,0,6.6995511,98.769875,43.624847,0,0,0,33.931049,12.775052,0.80367315,0.58254623,0.14388336,0.19632685,0.41745377,0.052443486,260.88101,189.10083,46.7061,63.729824,135.51003,17.023724,1.984,-1.9809999,1.984,-1.9809999,0.15221775,0.23422514,0.80367315,0.58254623,0.14388336,0.19632685,0.41745377,0.052443486,260.88101,189.10083,46.7061,63.729824,135.51003,17.023724,0.15221775,0.23422514,18.781065,7.7091413,4.0655999,14.923692,6.0604258,3.1714983,3.7684968,47.4151,21.682898,9.1389627,1,0,0,1,13,0,0,0,0,207.99004,87.93071,13.566921,5.1192398,25.385227,7.0856161,0,50.935009,24.980858,19.014692,4.4107962,108.91421,0,120.6063,9.1020203,26.100309,25.385227,50.935009,34.635082,5.811852,105.85911,0,112.60612,92.330002,0.9143874,324.61084,428.92651,3.878,6.5368209,-196.23946,-1325.8967,-4.2049499,-9.3424702,9.3424702,-0.73174,39.883377,6.1875243,-4.9841676,20.732281,0.14288987,-10.772435,0.78757221,3.3583481,0.86884218,8.6747608,25.716448,6.3858128,-196.51591,-1316.689,-32.366039,-9.4021101,9.4021101,-0.98277003,2.0310836,5369.3076,3.7000072,6.3696165,-182.51627,-1305.1698,-35.87006,-9.4224501,9.4224501,-0.88230997,589.55371,269.0751,320.47864,475.63721,113.91652,533.84497,634.86823,51.403553,101.02322,0.45640469,0.54359531,0.80677503,0.193225,0.90550691,1.0768623,354.88181,1.2313524,0.18838578,2.8389235,2.4239471,1.2321901,318.51562
mol687,O=C(C=COC(=O)c1ccccc1)CCc1ccccc1,99.5,14,0.5,1,7,3.6034091,8.4338379,1178,25,12,37,48.936237,1.322601,16,7,0.18421052,12,38,3,8,0.21052632,23,0,11.567162,10.342417,6.7485571,5.9004827,0,280.323,21,0,0,18,0,0,0,0,3,0,0,22,14.916003,12.208896,10.25402,8.1910715,0,0.46827638,5.4594316,98,1.5089151,1.4840753,-1.4840753,0.20095348,0.19716315,40.226299,69.689514,0,8.458519,0,14.708499,0,35.419662,98.03923,0,0,0,29.637598,0,0.85027283,0.55066806,0.10006639,0.14972718,0.44933197,0.049660791,251.83322,163.0965,29.637598,44.346096,133.08284,14.708499,1.487,-1.488,1.487,-1.488,0.2004035,0.19690861,0.85027283,0.55066806,0.10006639,0.14972718,0.44933197,0.049660791,251.83322,163.0965,29.637598,44.346096,133.08284,14.708499,0.2004035,0.19690861,17.355371,9.9039783,6.7429762,11.86419,6.629189,4.440485,3.7452359,44.754688,21.323313,8.3654852,2,0,0,0,16,27.133842,0,0,0,231.98598,25.670774,0,3.55897,0,13.433075,34.862103,0,30.233366,18.868406,0,213.77606,18.868406,0,8.0767498,58.724319,0,0,6.37115,0,251.51288,13.433075,0,43.369999,0.70515084,296.17932,397.53622,3.5899999,5.594276,-151.09686,-951.44232,-40.941391,-9.5106096,9.5106096,-0.42482001,70.734268,12.13776,0.89849448,40.936115,0.092429429,-4.0073113,0.45962173,3.2389174,0.52829397,13.869421,40.037621,5.0593586,-151.44337,-942.44427,-45.546558,-9.3956604,9.3956604,-0.36895999,1.0632718,5487.9419,4.424614,5.0969567,-141.30701,-934.48639,-46.188782,-9.6462803,9.6462803,-0.43483001,549.3761,323.89584,225.48024,481.67947,67.696609,481.63309,335.51462,98.415588,146.1185,0.58957034,0.41042969,0.8767755,0.12322453,0.87669104,0.61071938,323.22644,0.98439896,0.036165833,4.4300504,1.4107175,0.84247673,284.76562
mol688,O=[N+]([O-])c1ccc(cc1)C(=O)OCC1CC2(C)CCC1C2(C)C,99.5,12,0.5,1,6,3.4415169,8.7121449,1306,38,6,46,66.983276,1.4561582,23,8,0.16666667,6,48,2,8,0.16666667,40,0,13.872735,11.792529,8.1609058,6.8752275,0,317.38498,23,0,0,18,0,0,0,1,4,0,0,25,16.828062,12.543606,10.743819,7.7701864,0,0.45137304,5.643856,128,1.4696602,1.5829293,-1.5829293,0.18561986,0.19656371,99.229912,44.571644,0,0,0,21.408051,0,50.613747,56.243034,0,0,0,47.497971,2.503756,0.7782774,0.48703519,0.15525202,0.22172259,0.51296479,0.066470571,250.65834,156.85851,50.001724,71.409775,165.20961,21.408051,1.5880001,-1.58,1.5880001,-1.58,0.18513854,0.19683544,0.7782774,0.48703519,0.15525202,0.22172259,0.51296479,0.066470571,250.65834,156.85851,50.001724,71.409775,165.20961,21.408051,0.18513854,0.19683544,17.811199,6.3786983,3.1327875,14.623865,5.1873021,2.529211,3.2981915,51.324238,29.273762,8.6472406,1,0,0,0,17,13.566921,0,0,0,231.59694,57.842854,0,4.2140002,0,14.83108,10.999887,71.861267,35.869385,0,0,70.572739,56.605217,102.73479,8.6097898,41.94772,0,59.756599,3.185575,2.7567475,127.17796,28.671722,99.978043,72.120003,0.73815584,322.06812,429.97015,4.8629999,4.6255412,-178.10396,-1281.7965,-69.069389,-10.69363,10.69363,-1.60851,90.648407,29.141291,-2.8537886,46.407593,0.00380667,-5.1235051,0.77101827,6.7018838,0.19878857,7.6228113,49.261383,4.6276803,-178.60078,-1268.4446,-26.85688,-10.53092,10.53092,-1.71461,1.1269659,5841.1299,4.2899799,4.7608361,-165.73819,-1260.5198,-83.793358,-10.8229,10.8229,-1.6545,552.67487,359.28345,193.3914,433.70401,118.97083,570.54211,305.55841,165.89204,264.98367,0.65008104,0.34991896,0.78473634,0.21526369,1.0323287,0.55287194,342.73355,1.0419945,0.098030634,3.8155162,1.4690856,1.1946322,304.59375
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mol696,O=[N+]([O-])c1ccccc1C(O)C(O)c1ccccc1,100,9,0.44444445,0.80000001,5,2.9981515,8.2163019,694,29,12,32,50.591316,1.5809786,13,6,0.18181819,12,33,1,6,0.18181819,20,0,10.00899,7.850853,5.7538705,4.6487174,0,259.26099,19,0,0,14,0,0,0,1,4,0,0,20,13.828063,9.2507124,9.1090612,6.4663267,0,0.5023343,5.321928,94,1.9786299,1.7638233,-1.7638233,0.15693884,0.21785671,12.254904,53.155819,9.8098574,0,20.648346,6.6995511,0,14.463444,85.784325,0,0,0,33.931049,15.535081,0.69552362,0.59343779,0.19607446,0.30447638,0.40656221,0.10840193,175.46835,149.7139,49.466129,76.814026,102.56848,27.347897,1.7640001,-1.762,1.7640001,-1.762,0.15702948,0.21793416,0.69552362,0.59343779,0.19607446,0.30447638,0.40656221,0.10840193,175.46835,149.7139,49.466129,76.814026,102.56848,27.347897,0.15702948,0.21793416,15.39,7.1358023,3.7616327,11.081227,5.0356116,2.6129315,2.936882,37.61631,15.467691,7.0173159,2,0,0,2,14,0,0,0,0,167.63861,40.6306,27.133842,2.5527999,50.770454,7.0856161,0,50.935009,6.37115,0,0,158.78867,12.937299,2.7567475,6.9679999,7.0856161,50.770454,50.935009,19.308449,2.7567475,158.78867,0,0,86.279999,0.77704793,252.28238,333.64865,2.6530001,4.3173785,-149.88519,-936.92029,-39.561508,-9.8450899,9.8450899,-0.56349999,61.736691,4.7681379,1.0770591,40.241848,0.12268423,-6.807858,0.78334188,4.7216687,1.1557782,11.099012,39.164787,4.6078954,-150.2612,-927.85455,-21.59425,-9.6272898,9.6272898,-0.66712999,1.0745804,2685.4858,3.218421,4.5356936,-138.43547,-916.76099,-43.901741,-10.00214,10.00214,-0.64643002,459.12012,249.97841,209.14172,335.63824,123.4819,440.96191,368.50772,40.836681,72.454185,0.54447275,0.45552725,0.73104668,0.26895335,0.96044993,0.80263901,278.04239,1.0800432,0.06815666,3.1489341,1.4936589,0.82208687,240.04688
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mol702,O=C(O)c1ccc(OCCCCCCCC)cc1,100.5,14,0.5,1,7,3.5781188,7.9573474,820,20,6,40,51.411381,1.2852845,22,11,0.27500001,6,40,1,11,0.27500001,33,0,11.022859,9.7591486,6.6990042,5.7784739,0,250.338,18,0,0,15,0,0,0,0,3,0,0,18,13.217332,10.510225,8.7363825,6.6734333,0,0.50325835,5.1699252,78,1.920387,1.4468541,-1.4468541,0.20129035,0.23823594,66.189331,49.002129,0,0,10.324173,14.708499,0,57.720928,62.254242,0,0,0,13.566921,10.271297,0.82794213,0.50631827,0.083926298,0.17205787,0.49368173,0.088131569,235.16663,143.81339,23.838217,48.870888,140.22414,25.032671,1.449,-1.4450001,1.449,-1.4450001,0.20082815,0.23875433,0.82794213,0.50631827,0.083926298,0.17205787,0.49368173,0.088131569,235.16663,143.81339,23.838217,48.870888,140.22414,25.032671,0.20082815,0.23875433,16.055555,9.8684807,7.2589793,13.235535,8.0360403,5.8576202,5.9089603,43.475445,26.924555,7.3563185,2,0,0,2,13,0,0,0,0,211.76041,25.670774,27.133842,4.1241002,10.999887,7.7454643,0,46.311485,27.047791,0,0,70.572739,113.21043,38.569443,7.2272301,23.862217,10.999887,25.385227,8.4290028,0,183.78317,28.671722,33.326015,46.529999,0.67824817,284.03751,369.09497,4.704,5.5646553,-138.1678,-818.00409,-146.84056,-9.5830402,9.5830402,-0.37939,33.15617,10.318884,-0.94728774,28.811825,0.035954405,-2.7947152,0.47386396,2.2895362,0.15390231,-8.7738934,29.759113,5.1622095,-138.65808,-813.33093,-135.54617,-9.4436903,9.4436903,-0.50812,0.50585318,6706.5381,5.175899,5.1064525,-130.0378,-805.57495,-139.58942,-9.65203,9.65203,-0.44273999,550.62073,382.21921,168.4015,447.42706,103.19366,553.83563,243.34018,213.81772,310.49548,0.69416064,0.30583939,0.81258667,0.18741332,1.0058388,0.44193792,317.41928,0.91856623,0.014659117,5.1110544,1.0944862,0.61882007,272.53125
mol704,O=C(OC1CC(C)CCC1C(C)C)C(Cc1ccccc1)c1ccccc1,100.5,11,0.45454547,0.83333331,6,3.3295026,9.2545891,1838,40,12,59,68.979538,1.1691446,32,10,0.16393442,12,61,1,10,0.16393442,48,0,16.805178,15.988681,10.336181,9.6922302,1,364.52899,27,0,0,25,0,0,0,0,2,0,0,29,19.225405,17.518297,13.041714,11.647867,0,0.40063059,5.8579812,136,1.6544627,1.6724353,-1.6724353,0.16156976,0.1860286,89.573105,51.824173,0,0,0,14.708499,0,30.521019,187.49338,0,0,0,13.566921,2.503756,0.92111766,0.59992456,0.041186709,0.078882359,0.40007544,0.037695654,359.41168,234.08508,16.070677,30.779177,156.10577,14.708499,1.67,-1.673,1.67,-1.673,0.16167665,0.18589361,0.92111766,0.59992456,0.041186709,0.078882359,0.40007544,0.037695654,359.41168,234.08508,16.070677,30.779177,156.10577,14.708499,0.16167665,0.18589361,21.702734,10.683761,6.237401,17.419827,8.498353,4.9283361,5.4829564,66.941376,37.856625,11.263285,1,0,0,0,24,13.566921,0,0,0,331.25403,17.212255,0,6.01687,0,7.7454643,41.330753,0,19.603539,18.868406,4.4107962,176.43184,56.605217,99.978043,11.0552,34.862103,0,13.232388,17.250595,0,251.90547,7.7454643,99.978043,26.299999,0.65168095,390.19086,559.36725,7.1630001,1.593171,-185.75014,-1619.5846,-80.899971,-9.4181499,9.4181499,0.30724001,70.687004,8.1501179,-0.51346797,52.879799,0.042967837,1.1381501,0.42392179,7.2917881,0.45237932,1.8984126,53.393265,1.6181169,-186.20079,-1593.2034,-44.435162,-9.3280296,9.3280296,0.082690001,0.20021617,6035.1372,4.0689049,1.5400717,-175.34082,-1595.6661,-68.352638,-9.5319204,9.5319204,0.17265999,655.99988,439.95648,216.0434,637.21881,18.781042,734.72729,361.44061,223.91307,373.28671,0.6706655,0.32933453,0.97137034,0.028629644,1.1200113,0.55097663,439.94028,0.90478402,0.11908839,3.5989642,2.3354363,1.2419733,402.89062
mol705,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(OC)[nH0]1c2ccccc2c(CC)c1C,100.5,7,0.42857143,0.75,4,2.5808218,8.7433872,801,52,15,50,89.894211,1.7978842,18,10,0.19607843,16,51,4,10,0.19607843,31,0,17.173264,11.671208,9.0199003,5.5427108,0,446.37198,32,0,0,19,0,0,0,4,9,0,0,33,24.162407,13.1459,15.043019,7.3088617,0,0.3448742,6.044394,160,1.056469e-08,3.0396943,-3.0396943,0.12228587,0.1149448,68.028839,81.681938,0,0,18.782692,6.6995511,32.598614,41.912434,55.51239,0,0,13.566921,101.79314,10.271297,0.57360297,0.51771456,0.29159105,0.426397,0.48228544,0.13480596,247.13559,223.05618,125.63136,183.71222,207.79163,58.080856,3.039,-3.0369999,3.039,-3.0369999,0.12240869,0.11491603,0.57360297,0.51771456,0.29159105,0.426397,0.48228544,0.13480596,247.13559,223.05618,125.63136,183.71222,207.79163,58.080856,0.12240869,0.11491603,28.23875,12.63015,6.5759635,20.199871,8.9294434,4.6108413,5.6366749,57.060272,28.299726,10.802993,2,0,0,1,15,13.566921,0,0,0,221.63597,165.45268,13.566921,4.2433901,25.385227,30.472578,10.999887,152.80502,5.9423227,54.252274,0,110.57621,0,104.02792,11.1926,56.118954,27.284319,152.80502,11.185751,12.987344,124.72751,7.3166366,102.0359,188.92,0.8601979,430.84781,518.91779,4.9549999,1.0681151,-276.70047,-2017.8296,-32.465031,-8.5805197,8.5805197,-2.5243199,71.987045,15.529226,-18.696423,43.390671,0.076325163,-13.043283,2.0324512,7.0202894,3.3770406,3.938082,62.087093,1.6261654,-277.53412,-2000.7391,-20.50503,-8.6149197,8.6149197,-2.4937501,0.18867791,11867.285,5.1561699,0.88199943,-252.02318,-1978.1177,-98.56604,-8.6304798,8.6304798,-2.5144801,700.20447,353.54596,346.65851,421.10284,279.10159,1074.4261,1052.8019,6.8874521,21.624285,0.50491816,0.49508184,0.60139984,0.39860016,1.5344464,1.5035635,441.83435,1.1795619,0.052032471,4.7649512,2.0502818,1.0869153,378.42188
mol707,O=C(c1ccccc1)c1ccc2CCc3cccc1c32,101,9,0.44444445,0.80000001,5,2.9748271,8.362422,750,34,16,34,38.960144,1.1458867,14,2,0.054054055,17,37,1,2,0.054054055,19,0,11.095964,10.687716,6.976615,6.772491,0,258.32001,20,0,0,19,0,0,0,0,1,0,0,23,13.526733,12.526733,9.8433371,9.2659864,0,0.51481563,5.523562,112,1.5060421,0.99356681,-0.99356681,0.1949745,0.28849,21.478622,42.653858,0,8.458519,0,0,0,26.236786,122.54904,0,0,0,13.566921,0,0.9422546,0.69102818,0.057745401,0.057745401,0.30897185,0,221.37683,162.35275,13.566921,13.566921,72.591003,0,0.99400002,-0.99400002,0.99400002,-0.99400002,0.19517103,0.28873238,0.9422546,0.69102818,0.057745401,0.057745401,0.30897185,0,221.37683,162.35275,13.566921,13.566921,72.591003,0,0.19517103,0.28873238,13.648394,5.6528926,2.390625,9.2005177,3.7236187,1.5481997,1.712961,43.577103,16.262897,8.0993176,1,0,0,0,18,13.566921,0,0,0,202.95317,8.458519,0,4.1693401,0,5.6876111,0,0,36.604515,37.736813,0,181.57777,0,0,8.1230497,23.862217,0,0,12.7423,5.1459289,214.16866,5.6876111,0,17.07,0.68623406,234.94374,376.43134,4.8049998,3.1798122,-127.67715,-859.21283,42.603191,-8.6507397,8.6507397,-0.58548999,77.074699,13.528122,1.2201656,47.255676,0.008000561,-1.5940746,0.79601622,4.984663,0.11586853,10.502222,46.035511,2.8167315,-127.82284,-853.94073,32.428471,-8.6827297,8.6827297,-0.64521998,0.5365622,2920.2939,3.362283,2.9981153,-119.6524,-843.93243,34.372631,-8.7407904,8.7407904,-0.68080002,486.24011,273.55927,212.68085,462.92133,23.318768,271.91791,211.40475,60.87841,60.513138,0.56260121,0.43739882,0.9520427,0.047957312,0.55922556,0.43477443,283.2695,0.9891988,0.089793906,3.3542724,1.6236062,1.0051289,261.14062
mol709,S(CC)C(SCC)=C1CCCC(C1=C(C#N)C#N)=C(SCC)SCC,101,10,0.5,1,5,3.1030879,9.0593252,1402,39,0,51,76.371635,1.4974831,26,14,0.27450982,0,51,3,17,0.33333334,46,2,18.743155,12.949747,12.646338,6.2855339,0,410.69501,25,0,0,19,0,0,0,2,0,0,4,25,18.65649,13.828063,12.175294,7.128087,0,0.40217918,5.643856,112,3.1226146,1.2255689,-1.2255689,0.11084321,0.15513664,125.4299,0,42.807552,0,0,0,0,73.230522,74.990707,79.042473,35.484978,0,0,0,1,0.60964531,0,0,0.39035469,0,430.98615,262.74869,0,0,168.23746,0,1.23,-1.223,1.23,-1.223,0.1105691,0.15535568,1,0.60964531,0,0,0.39035469,0,430.98615,262.74869,0,0,168.23746,0,0.1105691,0.15535568,23.040001,13.211238,6.5850339,23.786739,13.65799,6.8146338,12.995163,64.576614,38.86338,11.850563,2,0,0,0,23,35.484978,0,0,0,376.99448,0,0,6.0376682,0,0,0,164.25647,0,12.7423,0,0,56.605217,262.18222,11.8687,0,62.118713,0,45.945793,0,56.605217,68.934258,262.18222,47.580002,0.76339823,430.98615,537.98267,6.296,5.2583008,-172.62494,-1465.1748,82.39138,-8.3872499,8.3872499,-1.10535,60.354561,12.500495,-1.0645461,33.943943,0.30277333,-1.8464293,-2.8059387,8.3113117,0.2436627,8.1019745,35.008492,4.8288059,-178.93945,-1458.2074,61.375568,-9.4720097,9.4720097,-1.25556,0.64974499,5290.9253,3.5892699,5.2590117,-161.24413,-1426.4032,110.39782,-8.9202805,8.9202805,-1.39799,637.10175,395.65921,241.44255,637.10175,0,486.66083,295.28424,154.21664,191.37657,0.62102985,0.37897015,1,0,0.76386672,0.4634805,455.91098,1.024736,0.36121482,2.9544907,2.3695366,1.7756828,400.78125
mol713,O=[N+]([O-])c1oc(cc1)C(=O)OCC,101,8,0.5,1,4,2.7635043,7.0703893,263,15,5,20,35.525951,1.7762976,7,5,0.25,5,20,2,5,0.25,13,0,6.8502622,4.3618073,3.5617173,1.8677903,0,185.13499,13,0,0,7,0,0,0,1,5,0,0,13,9.8449354,4.8533711,6.1470656,2.3569367,0,0.6193822,4.7004399,60,2.3378541,1.6001756,-1.6001756,0.2776145,0.22286865,25.051062,44.267742,0,0,0,0,36.11655,22.775711,0,0,0,0,16.070677,36.434803,0.50960755,0.41657057,0.29054055,0.49039245,0.58342946,0.19985193,92.094513,75.281197,52.505482,88.622032,105.43536,36.11655,1.599,-1.601,1.599,-1.601,0.27767354,0.22298564,0.50960755,0.41657057,0.29054055,0.49039245,0.58342946,0.19985193,92.094513,75.281197,52.505482,88.622032,105.43536,36.11655,0.27767354,0.22298564,11.076923,5.0242214,3,7.8616371,3.4523873,2.0051303,2.0878012,22.097551,13.698449,4.2156968,1,0,0,0,5,13.566921,0,0,0,87.111946,75.055107,0,1.3645,0,14.83108,10.999887,71.861267,29.311037,9.5073462,0,35.286369,0,38.346008,4.1318898,51.455067,0,50.935009,5.4488211,5.0199933,35.286369,28.671722,33.326015,85.260002,0.90044248,180.71655,205.60448,1.05,6.043643,-121.27809,-555.61047,-65.805939,-10.73008,10.73008,-1.68874,12.696967,5.5980563,0.84449542,9.1752291,0.00075274124,-14.987865,0.18110657,0.55810034,0.14922163,-2.8162775,8.3307333,6.1619987,-121.74577,-553.88611,-75.47126,-10.63445,10.63445,-1.71542,2.4879274,1576.4344,2.9180565,6.1010551,-111.18282,-541.14111,-92.104118,-10.78677,10.78677,-1.60186,371.44485,222.74969,148.69514,215.50221,155.94263,356.17676,238.06093,74.05455,118.11583,0.59968448,0.40031555,0.58017284,0.41982713,0.95889544,0.6409052,192.07562,1.2156191,0.048297852,2.978807,1.1078682,0.65464562,152.29688
mol714,O=C(OCC)C(C=Cc1cccc(c1)C=CC(C(=O)OCC)C(=O)OCC)C(=O)OCC,101,16,0.5,1,8,3.8478806,9.707407,3411,45,6,62,87.914352,1.4179734,30,20,0.32258064,6,62,6,22,0.3548387,50,0,18.867916,15.60193,10.502872,7.7151785,1,446.496,32,0,0,24,0,0,0,0,8,0,0,32,23.93251,17.104084,15.370141,9.4277468,0,0.33729008,6,144,2.5970221,2.9817007,-2.9817007,0.093504846,0.10552638,51.184631,136.58212,0,0,0,58.833996,0,91.662697,85.784325,0,0,0,54.267685,10.015024,0.74788243,0.49501258,0.13163771,0.2521176,0.50498742,0.12047988,365.21378,241.72974,64.282707,123.11671,246.60075,58.833996,2.9749999,-2.984,2.9749999,-2.984,0.093781516,0.105563,0.74788243,0.49501258,0.13163771,0.2521176,0.50498742,0.12047988,365.21378,241.72974,64.282707,123.11671,246.60075,58.833996,0.093781516,0.105563,30.03125,17.4375,11.328125,23.39978,13.470703,8.6981878,9.850359,68.65979,44.29221,12.078471,4,0,0,0,20,54.267685,0,0,0,341.1698,68.849022,0,3.1977999,0,30.981857,139.44841,83.705032,15.192742,0,0,105.85911,35.286369,133.30406,11.8022,139.44841,0,8.8215923,6.37115,0,105.85911,149.97327,133.30406,105.2,0.73904508,488.33047,604.15259,3.905,5.2043877,-262.34555,-1979.3011,-298.86313,-9.2477598,9.2477598,-0.46485001,47.628986,8.3810225,-4.4998121,42.10025,0.12791657,-3.5465829,0.5808838,4.0817871,0.96075886,-7.6428733,46.600063,5.3366823,-263.25934,-1964.765,-287.76071,-9.2143002,9.2143002,-0.51839,0.62292206,15828.031,5.9539428,5.3149943,-245.24428,-1953.2075,-293.70312,-9.32407,9.32407,-0.52891999,860.06885,573.8418,286.22708,736.29352,123.77535,1707.1793,854.10162,287.61469,853.0777,0.66720444,0.33279553,0.85608667,0.1439133,1.9849333,0.9930619,515.34418,1.0098863,0.050008371,5.8146596,2.5300021,1.3003062,442.125
mol716,O=C1N2CCc3ccccc3C2=Cc2ccccc12,101,9,0.44444445,0.80000001,5,2.845685,8.2228479,624,35,12,32,42.407413,1.3252317,13,0,0,12,35,2,0,0,21,0,10.465828,9.6103659,6.5531697,5.5856042,0,247.297,19,0,0,17,0,0,0,1,1,0,0,22,12.819627,11.242276,9.3433371,7.6910715,0,0.53475124,5.4594316,108,1.5727979,1.1177784,-1.1177784,0.23214369,0.27489865,34.670948,45.088024,0,0,0,12.949531,0,37.628201,85.784325,0,0,0,13.566921,0,0.88455445,0.59637195,0.05906675,0.11544555,0.40362808,0.0563788,203.17151,136.97945,13.566921,26.516451,92.708504,12.949531,1.119,-1.118,1.119,-1.118,0.23145665,0.2745975,0.88455445,0.59637195,0.05906675,0.11544555,0.40362808,0.0563788,203.17151,136.97945,13.566921,26.516451,92.708504,12.949531,0.23145665,0.2745975,12.719008,5.0800781,2.0860119,8.5208607,3.319721,1.336766,1.4887831,40.490311,17.149691,7.4966035,1,0,0,0,15,13.566921,0,0,0,187.21861,19.649082,0,3.1965699,0,8.3830976,0,18.439579,36.604515,18.868406,0,143.90222,17.643185,0,7.5495501,23.862217,3.1243138,0,12.7423,2.7567475,160.01389,41.341545,0,20.309999,0.70379281,229.68796,351.37756,3.675,3.3824713,-124.97121,-821.63501,33.391991,-8.3523397,8.3523397,-0.68136001,59.13361,3.0850332,0.36040139,51.846107,0.02273131,-1.7042468,1.1255493,4.9141273,0.067947783,-1.8599392,51.485706,3.2641866,-125.12275,-816.71454,26.53558,-8.3150702,8.3150702,-0.79685003,0.47044253,2573.168,3.2257051,3.1829476,-115.7726,-803.78333,19.87467,-8.4127998,8.4127998,-0.81601,450.7644,261.836,188.92841,414.88226,35.882137,292.99448,211.22195,72.9076,81.77253,0.58087105,0.41912892,0.92039716,0.079602867,0.64999473,0.46858615,258.77612,1.0003165,0.022525923,3.1786387,1.792253,0.47707039,247.21875
mol719,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(Cc1ccccc1)c1cccc2ccccc21,101.5,10,0.60000002,1.5,4,2.9566524,8.977644,1120,53,22,52,88.142006,1.6950387,17,7,0.12962963,23,54,4,7,0.12962963,27,0,17.936604,13.29001,10.037854,7.8438582,0,475.41299,35,0,0,24,0,0,0,3,8,0,0,37,25.534805,15.802754,16.684448,11.065646,0,0.32906306,6.2094536,176,9.2806758e-09,2.9511652,-2.9511652,0.10629341,0.11839291,19.440624,96.309311,0,8.458519,18.782692,6.6995511,13.399102,6.6256189,147.05885,0,0,0,115.36006,7.7675405,0.63171571,0.62925869,0.2798979,0.36828429,0.37074134,0.088386409,277.89291,276.81207,123.12761,162.00896,163.0898,38.881344,2.95,-2.948,2.95,-2.948,0.10644068,0.11838534,0.63171571,0.62925869,0.2798979,0.36828429,0.37074134,0.088386409,277.89291,276.81207,123.12761,162.00896,163.0898,38.881344,0.10644068,0.11838534,29.554419,14.235294,8.2404737,20.019096,9.5225935,5.4625468,5.4466777,63.291481,23.310518,12.332993,2,0,0,1,22,13.566921,0,0,0,258.04568,138.80884,13.566921,5.3819699,25.385227,26.94446,0,152.80502,30.233366,18.868406,0,252.15051,0,13.513671,12.64945,45.119064,25.385227,152.80502,11.614578,13.416171,265.87299,5.6876111,0,174.75999,0.82681024,439.90189,574.99652,6.2639999,2.2107234,-280.97137,-2325.9307,36.60598,-9.1905899,9.1905899,-2.4751501,91.612587,11.478099,-17.911665,55.142002,0.11801169,-5.4976406,2.4702251,7.7762117,1.9895114,14.628037,73.053665,2.1745298,-281.59839,-2246.3333,65.911034,-9.0041103,9.0041103,-2.61147,0.52886677,8692.7412,4.276051,2.2708526,-257.20755,-2292.2109,-9.1996098,-9.3817196,9.3817196,-2.48209,642.94653,278.20432,364.74219,399.35812,243.58838,820.7027,1075.26,86.537888,254.55728,0.43270209,0.56729788,0.62113738,0.37886259,1.2764713,1.6723942,468.05585,1.147561,0.13945824,3.8571291,1.7641805,1.4404104,414.28125
mol720,O=C1N2CCCCC2Cc2cc(C)cc(C)c12,101.5,8,0.5,1,4,2.6874769,7.9063091,458,30,6,36,46.803318,1.3000922,19,2,0.052631579,6,38,1,2,0.052631579,31,0,10.623047,9.7675848,6.5769081,5.5747504,0,229.323,17,0,0,15,0,0,0,1,1,0,0,19,11.991199,10.413849,8.1647034,6.5124388,0,0.56150466,5.2479277,94,1.8054353,1.0343063,-1.0343063,0.24687548,0.32387879,86.792999,12.796158,0,0,0,12.949531,0,78.926224,24.509808,0,0,0,13.566921,0,0.88448089,0.50972432,0.059104398,0.11551914,0.49027568,0.056414735,203.02519,117.00295,13.566921,26.516451,112.53869,12.949531,1.036,-1.035,1.036,-1.035,0.24613899,0.32367149,0.88448089,0.50972432,0.059104398,0.11551914,0.49027568,0.056414735,203.02519,117.00295,13.566921,26.516451,112.53869,12.949531,0.24613899,0.32367149,12.055402,4.5918369,2.0618014,9.8168802,3.6874933,1.6374371,2.1293929,40.971066,23.708933,6.8870063,1,0,0,0,14,13.566921,0,0,0,189.50108,12.949531,0,2.8542099,0,8.3830976,3.9819686,18.439579,36.604515,18.868406,0,35.286369,56.605217,66.652031,6.8295498,23.862217,3.1243138,0,16.724268,0,110.75999,23.698362,66.652031,20.309999,0.67443556,229.54164,340.02209,3.0710001,3.5395761,-117.52778,-798.62201,-32.744171,-9.2315798,9.2315798,-0.07632,43.576614,4.2989511,0.38127461,38.950058,0.033840284,-0.49540478,1.0694331,4.2424579,0.15474595,-5.0181227,38.568783,3.2026696,-117.82368,-791.50195,-31.2876,-9.4847298,9.4847298,-0.44663,0.5382024,2108.0789,3.0319331,3.4245965,-109.58776,-782.94476,-41.437351,-9.0246496,9.0246496,-0.20682,451.32233,330.8797,120.44263,425.21909,26.103245,342.79138,124.65812,210.43707,218.13326,0.73313391,0.26686609,0.94216275,0.057837252,0.75952673,0.2762064,265.70715,0.95364988,0.055733826,3.0668325,1.7634234,0.72401822,240.46875
mol721,O=C(OCC)C(C)C(O)(c1ccccc1)c1ccccc1,101.5,9,0.44444445,0.80000001,5,2.9308419,8.5378523,854,35,12,41,53.407532,1.3026228,20,9,0.21428572,12,42,1,9,0.21428572,29,0,12.32167,11.05796,7.1037049,6.1831746,1,284.35498,21,0,0,18,0,0,0,0,3,0,0,22,15.294683,12.587576,10.102407,8.1168089,0,0.46827638,5.4594316,104,2.1906447,1.6622941,-1.6622941,0.16148791,0.22770098,29.857702,66.135925,0,0,10.324173,14.708499,0,23.164757,141.29672,0,0,0,13.566921,10.271297,0.84200847,0.60874188,0.077065028,0.15799154,0.39125809,0.080926508,260.45511,188.2997,23.838217,48.870888,121.0263,25.032671,1.661,-1.664,1.661,-1.664,0.16134858,0.22776443,0.84200847,0.60874188,0.077065028,0.15799154,0.39125809,0.080926508,260.45511,188.2997,23.838217,48.870888,121.0263,25.032671,0.16134858,0.22776443,17.355371,8.0222225,3.8548484,13.012812,5.9212909,2.8111022,3.6691735,47.42186,24.73814,8.4142599,2,0,0,1,17,13.566921,0,0,0,245.58594,17.212255,13.566921,3.4331999,25.385227,7.7454643,34.862103,20.926258,10.781946,0,0,176.43184,0,66.652031,8.1796799,34.862103,25.385227,4.4107962,6.37115,0,176.43184,28.671722,66.652031,46.529999,0.69222963,309.32599,410.78131,3.927,0.57287085,-153.54581,-1132.5663,-83.634621,-9.44067,9.44067,0.29617,62.104897,7.119421,-0.98719376,46.582886,0.017546959,0.37246126,0.58210909,7.8747559,0.54139519,-0.071821824,47.57008,0.37807539,-153.92453,-1112.9169,-58.331841,-9.3407497,9.3407497,0.081710003,0.14259727,2700.5601,3.0817435,0.68066514,-144.02348,-1112.1989,-76.47187,-9.5904398,9.5904398,0.15673999,504.59579,331.42776,173.16803,460.63782,43.957985,550.50153,288.15161,158.25974,262.34991,0.65681833,0.34318167,0.91288477,0.087115236,1.0909753,0.57105434,325.8797,0.97262144,0.38827369,2.5420475,1.8623277,1.5839908,292.35938
mol724,O=C(c1ccccc1)C(=O)c1cccc2ccccc21,101.8,10,0.5,1,5,3.0639687,8.3587685,790,32,16,32,39.921799,1.2475562,12,3,0.088235296,17,34,2,3,0.088235296,15,0,10.744699,9.9282036,6.3902993,5.9820509,1,260.29199,20,0,0,18,0,0,0,0,2,0,0,22,13.949383,11.949383,9.7708569,8.6161566,0,0.49991596,5.4594316,104,1.6418296,1.2703918,-1.2703918,0.18379369,0.2229123,4.4170794,51.184631,0,0,16.917038,0,0,4.4170794,147.05885,0,0,0,27.133842,0,0.8245883,0.71122855,0.10804763,0.1754117,0.28877148,0.067364067,207.07764,178.60977,27.133842,44.05088,72.518753,16.917038,1.2690001,-1.2690001,1.2690001,-1.2690001,0.18360914,0.22301024,0.8245883,0.71122855,0.10804763,0.1754117,0.28877148,0.067364067,207.07764,178.60977,27.133842,44.05088,72.518753,16.917038,0.18360914,0.22301024,14.917356,6.8400002,3.2766211,9.5310955,4.2559366,1.9993684,2.028187,41.285515,15.034484,7.9599051,2,0,0,0,16,27.133842,0,0,0,198.53609,16.917038,0,3.9054,0,11.375222,0,0,54.095581,0,0,216.86414,0,0,7.9050999,47.724434,0,0,6.37115,5.1459289,211.71822,11.375222,0,34.139999,0.70909363,251.12852,367.07706,4.1960001,3.8384035,-134.80064,-859.53168,16.60367,-9.0087605,9.0087605,-0.98799002,69.60833,5.6644793,3.1965446,53.929092,0.041552812,-1.7761505,1.3956594,5.6328645,1.767133,2.9446864,50.732548,3.8494694,-134.97321,-852.15796,16.686131,-8.8765898,8.8765898,-0.96688002,0.56403989,3080.9116,3.4404023,3.4879439,-125.8827,-843.16162,10.04462,-9.0810404,9.0810404,-1.0482399,484.24097,233.15375,251.0872,427.59158,56.649361,295.8721,318.62964,17.933443,22.75754,0.48148292,0.51851708,0.88301408,0.11698589,0.61100185,0.65799814,277.02463,1.0198156,0.089757487,3.4406817,1.5585489,1.0308129,255.23438
mol727,O1CCOc2cc(Nc3ccc4cc(OC)ccc4c3)ccc12,102,14,0.5,1,7,3.4975612,8.7104912,1304,36,16,40,57.924744,1.4481187,17,4,0.093023255,17,43,0,4,0.093023255,26,0,12.835111,11.110366,7.5620728,5.4641018,0,307.349,23,0,0,19,0,0,0,1,3,0,0,26,15.648053,12.819627,11.313994,7.5656462,0,0.46357921,5.7004399,124,1.2630799,1.6351733,-1.6351733,0.081692278,0.21275628,38.396759,106.60728,25.536053,0,0,0,0,90.201408,24.509808,0,0,0,0.13689101,7.5112681,0.9738881,0.41775212,0.026111891,0.026111891,0.58224785,0,285.25131,122.35938,7.6481595,7.6481595,170.5401,0,1.633,-1.635,1.633,-1.635,0.082057565,0.21284404,0.9738881,0.41775212,0.026111891,0.026111891,0.58224785,0,285.25131,122.35938,7.6481595,7.6481595,170.5401,0,0.082057565,0.21284404,16.467455,7.4861112,3.8194444,12.279867,5.5020761,2.7764053,2.9375982,48.281483,24.992519,8.9007673,0,0,0,1,14,0,0,0,5.6825762,226.4689,46.285931,0,4.3632002,32.999664,18.01075,0,41.852516,0,35.383869,0,163.93459,0,21.24378,9.1214705,0,32.999664,0,15.730285,28.670174,158.78867,41.852516,35.383869,39.720001,0.72569478,292.89948,423.52377,4.0539999,1.6914638,-166.21732,-1102.3489,-29.344549,-7.7969499,7.7969499,-0.34496,95.825798,16.167168,1.2208885,60.674412,0.030244231,-3.9339857,0.71412104,5.1484485,0.13672972,13.091408,59.453526,1.4552217,-166.59042,-1097.9846,-39.949959,-7.8730898,7.8730898,-0.41462001,0.32522854,6867.7573,4.7270651,1.6411179,-154.14638,-1082.418,-36.890381,-7.9879498,7.9879498,-0.42765,566.67877,387.27017,179.40862,531.29572,35.383064,632.41217,293.33307,207.86156,339.0791,0.68340331,0.31659666,0.93756062,0.062439371,1.1159977,0.51763552,324.44943,1.0392739,0.021090446,4.947453,1.2809042,0.71849632,295.73438
mol730,O=C(OC)C=CC(=O)OC,102,7,0.42857143,0.75,4,2.6185758,6.2803855,141,9,0,18,27.548876,1.530493,8,6,0.35294119,0,17,3,7,0.41176471,14,0,5.7876935,4.1547008,2.5436769,0.91068363,0,144.12599,10,0,0,6,0,0,0,0,4,0,0,9,7.9831276,4.5689139,4.7019072,1.3164966,0,0.68007702,4.1699252,38,3.2184293,1.1501619,-1.1501619,0.24910474,0.27404407,74.505119,34.123089,0,0,0,29.416998,0,0,0,0,0,0,27.133842,5.0075121,0.63828897,0.18885952,0.18885952,0.361711,0.81114048,0.17285147,108.62821,32.141354,32.141354,61.558353,138.04521,29.416998,1.152,-1.15,1.152,-1.15,0.24913195,0.27391306,0.63828897,0.18885952,0.18885952,0.361711,0.81114048,0.17285147,108.62821,32.141354,32.141354,61.558353,138.04521,29.416998,0.24913195,0.27391306,10,5.7600002,5.5308642,7.4767003,4.1497393,3.8643796,3.1026359,19.102345,14.493656,3.5165033,2,0,0,0,4,27.133842,0,0,0,102.93385,34.424511,0,-0.1114,0,15.490929,69.724205,0,0,70.767738,0,35.286369,0,0,3.3171999,69.724205,0,0,0,0,35.286369,15.490929,70.767738,52.599998,0.80856162,170.18657,178.24986,0.472,0.0092736185,-93.661484,-381.32684,-151.24669,-11.44787,11.44787,-0.99181002,17.896599,9.0784168,-4.7605853,9.4322529,5.0882903e-05,-2.9188738,0.11155058,0.19252218,1.1119376,-0.91819477,14.192838,0.22052664,-94.057373,-378.54813,-148.15295,-11.16284,11.16284,-0.81107998,0.00098313042,1049.4344,2.698401,0.012649111,-87.09536,-372.98779,-144.56967,-11.34955,11.34955,-0.99823999,344.24469,278.71729,65.527405,246.9697,97.274994,321.08231,75.356514,213.18988,245.72578,0.80964875,0.19035125,0.71742487,0.28257513,0.93271536,0.21890394,170.8049,1.019797,0.019048611,3.0310719,1.0060998,0.41833854,141.32812
mol731,S(C)C(SC)=C(C#N)C(=O)N,102,5,0.40000001,0.66666669,3,2.2694089,6.6314626,158,14,0,19,37.200848,1.9579394,8,7,0.3888889,0,18,2,8,0.44444445,15,1,7.8823018,4,5.1406407,0.75,0,188.27499,11,0,0,6,0,0,0,2,1,0,2,10,8.8533716,4.4391575,5.1674323,1.0749149,0,0.64681429,4.321928,44,4.0411644,1.0897276,-1.0897276,0.23987038,0.33516964,25.592316,6.1606631,22.508045,17.238026,0,12.949531,0,41.447479,0,39.521236,17.742489,0,13.566921,6.6511192,0.83691651,0.58476996,0.099411234,0.16308352,0.41523004,0.063672282,170.21025,118.92924,20.21804,33.167572,84.448586,12.949531,1.087,-1.089,1.087,-1.089,0.2401104,0.33516988,0.83691651,0.58476996,0.099411234,0.16308352,0.41523004,0.063672282,170.21025,118.92924,20.21804,33.167572,84.448586,12.949531,0.2401104,0.33516988,11,5.625,3.2653062,10.872495,5.5528107,3.2198036,5.4884458,24.696344,14.263656,4.915441,2,0,0,1,7,31.30941,0,0,17.742489,130.95897,12.949531,0,0.47688401,32.897186,5.2587838,23.862217,47.661102,0,66.567924,0,0,0,64.439079,4.8865399,23.862217,31.059357,0,19.787321,32.897186,0,5.2587838,127.82143,66.879997,0.87089235,203.37782,216.18631,0.60000002,4.9343562,-86.759972,-410.17041,8.9736795,-8.8656998,8.8656998,-1.00674,27.434021,5.0132756,-1.2129339,8.0877123,0.021900089,-5.9339428,-0.54628706,1.2694652,0.48691246,13.587955,9.3006458,5.5349283,-89.927452,-412.64725,4.1069198,-9.8378801,9.8378801,-1.36685,0.69843996,1065.5031,2.3789265,6.2792244,-79.053772,-393.35492,25.355511,-9.0671597,9.0671597,-1.59913,358.41086,161.03976,197.37109,317.0401,41.370735,175.05022,214.93712,36.331337,39.886906,0.44931608,0.55068392,0.88457173,0.11542824,0.48840657,0.59969479,203.19675,1.1413848,0.18279691,2.0071507,1.5992638,0.85815233,164.95312
mol732,S1c2[nH0][nH0]c([nH0]2NC1c1occc1)COc1ccccc1,102,12,0.5,1,6,3.3655899,8.4543219,1012,27,16,33,60.142487,1.8224996,12,4,0.11111111,16,36,0,4,0.11111111,20,0,11.786141,7.9032593,7.3670678,3.5082538,0,300.34201,21,0,0,14,0,0,0,4,2,0,1,24,14.070704,9.2507124,10.398979,4.9663267,0,0.49641782,5.5849624,114,1.2731867,1.8319974,-1.8319974,0.11362082,0.25397962,0,69.617264,41.416233,11.190562,13.166624,0,0,49.019615,56.52533,18.842079,0,3.8753545,0,5.0075121,0.9179281,0.49605304,0.033063531,0.08207193,0.50394696,0.049008399,246.61108,133.2699,8.8828669,22.049492,135.39069,13.166624,1.8329999,-1.8329999,1.8329999,-1.8329999,0.11347517,0.25368249,0.9179281,0.49605304,0.033063531,0.08207193,0.50394696,0.049008399,246.61108,133.2699,8.8828669,22.049492,135.39069,13.166624,0.11347517,0.25368249,14.583333,6.6299357,3.2,11.148985,4.9952183,2.384058,2.6519816,41.545517,21.870483,8.0914574,2,0,0,1,11,18.842079,0,0,9.4210396,183.21265,46.281738,0,2.9319999,10.999887,52.990814,0,0,7.776741,10.200425,0,143.40872,2.3471277,58.389229,7.7779698,9.5073462,46.102474,0.69307917,15.367297,17.888229,164.33498,0,32.21954,65.110001,0.82063544,268.66058,365.98712,2.109,5.9994903,-156.73518,-992.55267,134.55351,-8.7792702,8.7792702,-0.78110999,43.040398,14.369944,3.6822798,22.57621,0.0053445254,-3.510015,-0.87998962,3.4724412,0.34443691,3.4964473,18.89393,5.6344757,-158.62267,-994.10095,56.862011,-9.0851898,9.0851898,-0.20238,0.62394828,4542.7305,3.889112,6.5200043,-141.40552,-965.33215,99.098503,-9.2218304,9.2218304,-1.06262,536.33954,292.12082,244.21872,505.15823,31.181307,535.45746,447.65292,47.902115,87.804581,0.54465652,0.45534348,0.94186276,0.058137249,0.99835539,0.83464462,301.55023,1.1336334,0.08387766,3.7097411,1.7585918,1.074402,264.9375
mol733,Clc1ccccc1C=C(C#N)c1scc([nH0]1)c1sccc1,102,11,0.45454547,0.83333331,6,3.2684441,8.4805565,978,28,16,30,50.677391,1.6892464,9,4,0.125,16,32,1,5,0.15625,14,1,13.173963,8.6961527,8.2754431,4.3987174,0,328.84698,21,0,0,16,1,0,0,2,0,0,2,23,14.656489,10.53517,10.275188,6.357738,0,0.48250595,5.523562,108,1.5197324,1.1767323,-1.1767323,0.15280885,0.22031425,24.160297,36.331627,20.299505,39.521236,0,0,0,26.718348,109.27203,14.230966,17.742489,0,5.6825762,0,0.98066884,0.5907163,0.019331181,0.019331181,0.40928373,0,288.27649,173.64641,5.6825762,5.6825762,120.31267,0,1.176,-1.177,1.176,-1.177,0.15306123,0.22005098,0.98066884,0.5907163,0.019331181,0.019331181,0.40928373,0,288.27649,173.64641,5.6825762,5.6825762,120.31267,0,0.15306123,0.22005098,15.879017,7.5130072,3.8548484,12.728726,5.9511862,3.0256491,3.6071916,44.341137,16.798862,9.2231369,2,0,0,0,17,23.425066,0,0,0,248.75269,15.375164,0,5.6154842,0,16.78553,0,47.661102,4.115149,0,0,148.29247,17.643185,101.70402,9.0703001,0,47.844887,0,20.716896,10.801331,137.49113,17.643185,101.70402,36.68,0.83689433,293.95908,392.93729,4.6040001,1.7422804,-145.08531,-893.46368,139.74187,-8.7210798,8.7210798,-0.98553002,42.159252,7.3134665,-0.60651332,26.244078,0.0025465053,-1.4583683,-0.045975693,2.770854,0.089291304,5.8742805,26.850592,2.8239379,-147.25867,-893.0307,121.82774,-8.9399204,8.9399204,-1.10814,0.42370749,5322.1294,4.0229607,2.9396796,-131.99493,-867.4881,149.92468,-9.1433897,9.1433897,-1.4100699,546.82983,279.70377,267.12607,542.39758,4.4322643,328.93164,314.40738,12.577703,14.524252,0.51150054,0.48849943,0.9918946,0.0081053814,0.60152465,0.57496381,319.14005,1.1167467,0.053983107,3.9965863,1.5713738,0.92857748,294.46875
mol736,O=C(Oc1cccc(N=[N+]([O-])c2cccc(OC(=O)C)c2)c1)C,102,13,0.46153846,0.85714287,7,3.5007758,8.7327719,1342,30,12,37,61.837166,1.6712748,14,8,0.21052632,12,38,3,9,0.23684211,23,0,12.554471,9.6188021,6.6972671,4.6427345,1,314.297,23,0,0,16,0,0,0,2,5,0,0,24,16.819626,11.120955,10.935561,6.4206867,0,0.43892586,5.5849624,112,1.7798523,1.7851912,-1.7851912,0.14788234,0.15568069,94.297028,51.040127,0,0,6.6995511,29.416998,0,36.764713,39.328522,0,26.386564,0,32.141354,0,0.78404516,0.42591542,0.10168906,0.21595487,0.57408458,0.11426581,247.81696,134.62115,32.141354,68.257904,181.4537,36.11655,1.785,-1.7869999,1.785,-1.7869999,0.14789917,0.15556799,0.78404516,0.42591542,0.10168906,0.21595487,0.57408458,0.11426581,247.81696,134.62115,32.141354,68.257904,181.4537,36.11655,0.14789917,0.15556799,19.326389,9.4746094,6.7901235,13.533203,6.5174561,4.6079283,3.834872,43.705101,22.670898,8.3289137,4,0,0,0,10,53.520405,0,0,0,185.28485,67.304466,0,3.4628999,21.999775,19.414993,47.724434,26.836138,0,16.663008,0,141.14548,0,82.652382,8.0877399,51.648499,38.662785,26.836138,10.486856,5.513495,141.14548,15.490929,66.652031,93.709999,0.79021883,316.07486,397.73413,3.217,7.5988922,-184.40207,-1161.5217,-36.83493,-9.6611795,9.6611795,-0.98926002,69.781181,16.41571,-8.0569544,36.892941,0.073780775,-4.6566877,0.40697104,4.3828406,0.32375702,11.608939,44.949894,7.0971422,-184.93083,-1153.8169,-58.437241,-9.4082804,9.4082804,-1.1634099,1.4830563,5873.0039,4.3227491,7.4823871,-169.15118,-1138.2095,-73.209976,-9.6078196,9.6078196,-1.19564,573.43555,374.43985,198.99573,456.14957,117.28602,668.37512,355.60535,175.44412,312.76978,0.65297633,0.34702367,0.79546785,0.20453216,1.1655627,0.62013131,330.73227,1.1004436,0.095096037,4.1383815,1.7470006,1.2761794,285.60938
mol737,O=C1Cc2cc(C)c(C)c(C)c21,102.5,6,0.5,1,3,2.2679915,6.8883042,177,18,6,24,28.965803,1.2069085,12,3,0.12,6,25,1,3,0.12,18,0,7.6927052,7.2844572,4.2385812,4.0344572,0,160.216,12,0,0,11,0,0,0,0,1,0,0,13,8.878315,7.878315,5.6090608,5.0317106,0,0.68129086,4.7004399,66,2.1157377,0.61981881,-0.61981881,0.27101693,0.47060809,57.829098,4.2653861,0,8.458519,0,0,0,65.077194,12.254904,0,0,0,13.566921,0,0.91596931,0.56300944,0.084030665,0.084030665,0.43699053,0,147.8851,90.899017,13.566921,13.566921,70.553001,0,0.62,-0.62,0.62,-0.62,0.27096775,0.47096774,0.91596931,0.56300944,0.084030665,0.084030665,0.43699053,0,147.8851,90.899017,13.566921,13.566921,70.553001,0,0.27096775,0.47096774,8.5917158,2.75,1.1479592,6.3585672,1.9732467,0.803783,1.0455852,28.163515,14.076484,4.899334,1,0,0,0,10,13.566921,0,0,0,130.88504,8.458519,0,2.35063,0,5.6876111,0,0,39.790092,18.868406,0,17.643185,0,99.978043,4.8687501,23.862217,0,0,15.927875,0,36.511589,5.6876111,99.978043,17.07,0.672333,161.45203,238.29858,2.464,3.2353303,-82.062263,-440.54095,14.61258,-9.2988596,9.2988596,-0.31549999,42.694435,19.574615,-0.55182904,21.617779,0.00013182584,-1.885118,-2.5149782,4.5944481,1.014122,-0.57755864,22.169607,2.8118,-82.283707,-438.40448,2.9885499,-9.4652901,9.4652901,-0.5359,0.56323403,947.52057,2.4318757,2.9149961,-77.234673,-431.96457,-2.7330899,-9.3822699,9.3822699,-0.36087,359.24734,239.19249,120.05485,327.32489,31.922441,148.29935,74.434006,119.13763,73.865334,0.66581559,0.33418438,0.9111408,0.08885923,0.41280568,0.20719431,197.33998,0.90421724,0.057293758,2.1549559,1.8442988,0.5158127,177.1875
mol738,ClN(C=C1C(=O)C2(C)CCC1C2(C)C)c1ccccc1,102.5,9,0.44444445,0.80000001,5,3.0087366,8.3503351,772,36,6,40,56.951694,1.4237924,20,5,0.11904762,6,42,2,6,0.14285715,34,0,12.945021,10.955666,7.4815331,6.2885108,0,289.806,20,0,0,17,1,0,0,1,1,0,0,22,14.543606,11.966255,9.3768454,7.4805636,0,0.49991596,5.4594316,114,1.6972321,1.0080775,-1.0080775,0.16549653,0.28940848,85.369408,25.592316,0,8.458519,0,0,0,75.072655,93.007744,0,0,0,13.566921,0,0.95493728,0.60334402,0.045062713,0.045062713,0.39665598,0,287.50064,181.64732,13.566921,13.566921,119.42024,0,1.012,-1.0089999,1.012,-1.0089999,0.16501977,0.28939545,0.95493728,0.60334402,0.045062713,0.045062713,0.39665598,0,287.50064,181.64732,13.566921,13.566921,119.42024,0,0.16501977,0.28939545,14.917356,5.0253062,2.1176472,12.961879,4.3323345,1.8151492,2.8077598,47.33786,25.222139,8.2267427,1,0,0,0,16,13.566921,0,0,0,256.76163,15.158071,0,4.5559001,3.4565461,5.6876111,23.862217,0,4.4107962,3.185575,0,105.43027,37.736813,141.54434,8.2475996,23.862217,0,7.867342,3.185575,2.7567475,143.16708,5.6876111,138.78758,20.309999,0.7273491,301.06757,398.44141,3.368,3.0797679,-145.30547,-1013.2485,36.283772,-8.83885,8.83885,-0.31494999,317.71481,187.32396,1.0379171,77.526138,0.085460462,-3.2591908,-2.2986145,43.384373,0.045014657,11.801473,76.466621,5.6611147,-144.61061,-998.94275,121.82116,-6.66505,6.66505,-2.9587901,0.78962076,3450.9519,3.450768,3.8091645,-134.18582,-992.21149,0.51363999,-8.7605896,8.7605896,-0.40088999,508.30707,296.80646,211.50061,485.52765,22.779417,300.36813,213.40411,85.305855,86.964027,0.58391172,0.41608828,0.95518571,0.044814285,0.59091866,0.41983306,305.9679,1.0043093,0.087104164,3.4481828,1.5938329,1.0176765,288.5625
mol739,Brc1ccc([S+2]([O-])([O-])N=C(SC)SC)cc1,102.5,9,0.44444445,0.80000001,5,2.9269185,7.6973228,453,22,6,26,53.707939,2.06569,10,6,0.23076923,6,26,1,7,0.26923078,19,0,12.711307,5.809401,8.8612843,1.8213673,0,340.28601,16,0,1,9,0,0,0,1,2,0,3,16,12.181798,6.5604777,7.4915304,2.6329932,0,0.54356444,5,76,2.5004144,1.0267398,-1.0267398,0.28076148,0.22336031,52.354332,37.818829,0,0,0,4.1846013,0,65.957283,43.624847,39.521236,8.0752068,32.016521,0,0,0.87233025,0.66723043,0.11291201,0.12766975,0.33276954,0.014757747,247.35173,189.1951,32.016521,36.201126,94.357758,4.1846013,1.024,-1.025,1.024,-1.025,0.28125,0.22341463,0.87233025,0.66723043,0.11291201,0.12766975,0.33276954,0.014757747,247.35173,189.1951,32.016521,36.201126,94.357758,4.1846013,0.28125,0.22341463,14.0625,6.0743804,4.0767999,17.630804,7.7322774,5.2486048,8.5203915,36.961929,24.57807,7.4932475,3,0,0,0,11,40.091728,0,0,0,215.58589,20.757282,0,2.8371,0,48.171688,6.6407428,0,0,80.112862,0,73.627838,0,110.39317,7.6518798,48.171688,15.179776,1.5507339,0,3.0551045,70.572739,0,180.41626,46.5,1.0502183,283.55286,324.01453,4.3000002,4.815743,-133.26505,-736.18341,-13.75869,-9.2951097,9.2951097,-0.97443998,22.226448,5.4209142,-3.1517613,17.533045,0.0062342691,-6.4404483,0.052933421,1.3260714,0.49597365,-2.1127498,20.684807,5.5847549,-137.5184,-737.71411,103.3592,-10.30435,10.30435,-1.68287,1.4834822,4862.79,3.7802517,4.6770401,-124.91653,-709.62842,-11.51462,-9.3508997,9.3508997,-1.05887,483.41214,194.30342,289.1087,432.793,50.619133,198.96671,296.33643,94.805267,97.369705,0.40194157,0.5980584,0.89528781,0.10471217,0.41158816,0.61300987,291.34155,1.3465841,0.098770544,2.9439158,1.7537032,0.92520744,252.70312
mol741,O=[N+]([O-])c1cccc2c1oc(CCC(=O)C)c2c1oc(C)cc1,102.5,9,0.44444445,0.80000001,5,3.0774291,8.7893038,1122,35,14,38,59.721378,1.5716152,15,7,0.175,15,40,2,7,0.175,23,0,12.78942,10.300965,7.2211833,5.6118073,1,313.30899,23,0,0,17,0,0,0,1,5,0,0,25,16.560114,11.568549,10.969234,7.2708569,0,0.45137304,5.643856,122,1.7718897,1.8787775,-1.8787775,0.16679539,0.24476148,74.519928,27.563503,33.834076,0,8.458519,0,6.6995511,74.260063,12.254904,0,0,0,47.497971,5.0075121,0.76675463,0.47922218,0.18099345,0.23324536,0.52077782,0.052251905,222.43248,139.02045,52.505482,67.663551,151.07558,15.158071,1.882,-1.878,1.882,-1.878,0.16631243,0.24494143,0.76675463,0.47922218,0.18099345,0.23324536,0.52077782,0.052251905,222.43248,139.02045,52.505482,67.663551,151.07558,15.158071,0.16631243,0.24494143,17.811199,7.4861112,3.8194444,12.396849,5.1168327,2.5748317,2.7579391,45.031895,22.444105,8.4064684,1,0,0,0,12,13.566921,0,0,0,177.92148,87.93071,0,4.4309902,0,12.773228,23.862217,50.935009,10.897642,37.883099,0,104.25949,18.868406,69.408775,8.4309397,49.962524,0,50.935009,10.897642,18.800318,125.95274,5.6876111,66.652031,89.169998,0.78622621,290.09604,398.49725,2.865,8.6154642,-181.53395,-1215.8408,-20.355249,-8.9060402,8.9060402,-1.32893,33.981075,6.8074636,-1.5263731,21.553425,0.038217563,-11.329161,0.44116727,2.0237656,0.25422612,3.1170366,23.0798,8.2673416,-182.06908,-1204.3812,-44.506851,-9.0077801,9.0077801,-1.43958,2.523737,4251.3052,3.683619,8.2042465,-167.88228,-1193.5413,-56.59206,-8.9997501,8.9997501,-1.3899,522.55609,301.18723,221.36887,390.25934,132.29675,566.83435,415.73074,79.818352,151.10361,0.57637298,0.42362699,0.74682766,0.25317234,1.084734,0.79557151,330.76328,1.0889418,0.037287656,3.2154343,2.172261,0.62090075,287.71875
mol745,BrC1=C(=NN=C1c1ccccc1)N1N=C(SC1=N)C(=O)c1sccc1,102.5,13,0.46153846,0.85714287,7,3.4527485,8.9822197,1540,38,11,34,66.83477,1.9657285,9,4,0.10810811,11,37,6,5,0.13513513,20,0,15.729356,8.6188021,9.6143885,4.1160254,0,431.31799,25,0,1,16,0,0,0,5,1,0,2,28,17.38854,10.275657,12.147867,5.8914113,0,0.43513325,5.8073549,136,1.3677492,1.7192643,-1.7192643,0.12166254,0.1659793,6.4739256,41.048264,8.9517593,50.221867,8.458519,0,0,67.570068,95.205368,33.073044,0,0,25.763725,0,0.89837992,0.65805888,0.076503225,0.10162009,0.34194115,0.025116865,302.54431,221.6122,25.763725,34.222244,115.15434,8.458519,1.72,-1.7180001,1.72,-1.7180001,0.12151163,0.16589057,0.89837992,0.65805888,0.076503225,0.10162009,0.34194115,0.025116865,302.54431,221.6122,25.763725,34.222244,115.15434,8.458519,0.12151163,0.16589057,18.367348,7.9349999,3.7040815,14.935331,6.3932281,2.9638479,3.8193989,49.313137,19.946863,10.27516,5,0,0,1,14,41.83004,0,0,0,220.23546,48.190872,17.742489,3.8169701,0,14.363835,0,0,28.406193,53.044128,0,170.99026,0,109.45132,10.60962,23.862217,52.990814,31.671967,7.5990806,0,139.3183,11.362043,109.45132,81.239998,0.97117001,336.76654,444.12204,6.7870002,4.395577,-184.85608,-1222.7854,220.13263,-9.15238,8.6394796,-5.61554,80.142807,43.582584,-0.1036183,27.998001,0.062302284,-2.8863547,-4.1021705,4.5584426,0.32214135,8.0436497,28.10162,4.3274469,-187.7804,-1222.684,164.73624,-9.3898497,10.41827,-6.6237898,0.51956093,7357.728,4.130219,3.9428606,-167.30185,-1188.4493,207.92691,-9.3263702,8.7193203,-5.80018,596.4483,256.44391,340.00439,527.95343,68.494896,441.0835,584.12756,83.560509,143.04407,0.42995158,0.57004839,0.88516206,0.11483794,0.73951674,0.97934318,351.57095,1.3434736,0.041963946,4.3559265,1.8052082,0.8923161,321.04688
mol747,S(c1ccccc1)C1OC(=O)c2ccccc21,102.5,9,0.44444445,0.80000001,5,2.9261501,7.8701491,515,24,12,27,39.859715,1.4762857,10,2,0.068965517,12,29,1,2,0.068965517,16,0,9.814744,7.7735028,6.240139,4.2767091,0,242.298,17,0,0,14,0,0,0,0,2,0,1,19,11.664926,9.2507124,8.3433371,6.1329932,0,0.56150466,5.2479277,90,1.595916,1.1447238,-1.1447238,0.25816855,0.25516334,6.3931408,44.8624,6.8809905,0,0,14.708499,0,36.764713,93.290039,0,0,0,16.070677,0,0.85943687,0.66732943,0.073391989,0.14056315,0.33267057,0.067171156,188.19128,146.12543,16.070677,30.779177,72.845032,14.708499,1.147,-1.145,1.147,-1.145,0.25806451,0.25502184,0.85943687,0.66732943,0.073391989,0.14056315,0.33267057,0.067171156,188.19128,146.12543,16.070677,30.779177,72.845032,14.708499,0.25806451,0.25502184,12.055402,5.3254437,2.5599999,9.2856369,4.0292397,1.9094098,2.2008269,35.811932,16.086069,6.9520764,1,0,0,0,14,13.566921,0,0,0,181.07333,17.212255,0,3.5153999,0,7.7454643,10.999887,0,30.233366,1.5507339,0,158.78867,4.8338084,32.21954,6.7009501,34.862103,0,1.5507339,11.204958,0,158.78867,7.7454643,32.21954,26.299999,0.77404279,218.97046,313.02921,4.0710001,4.1646004,-119.852,-693.9173,-3.68256,-8.8664904,8.8664904,-0.8211,44.68195,10.202466,0.20755488,27.876442,0.0072640404,-2.5976508,-0.31501317,2.5926502,0.11936709,4.318141,27.668886,3.9590282,-121.5572,-694.69379,-22.569349,-9.3631496,9.3631496,-0.84671003,0.66901129,2519.7527,3.2248094,3.7047076,-112.08331,-677.48865,-5.4341402,-9.2277403,9.2277403,-0.97960001,450.26074,229.65755,220.6032,392.21176,58.049004,263.41721,252.59067,9.0543537,10.82655,0.51005459,0.48994544,0.87107694,0.12892307,0.58503258,0.56098753,251.74052,1.0461494,0.016388597,3.4382505,1.5237825,0.44015783,231.60938
mol748,O=C(N(Nc1ccccc1N=Nc1ccccc1)c1ccccc1)C,102.8,13,0.46153846,0.85714287,7,3.4512537,9.0013561,1590,35,18,43,63.832172,1.4844692,18,7,0.15555556,18,45,2,8,0.17777778,25,0,13.832793,11.582904,7.9208755,6.1487174,1,330.39099,25,0,0,20,0,0,0,4,1,0,0,27,17.484917,13.786246,12.237184,8.8601732,0,0.42433795,5.7548876,124,1.531273,1.6996092,-1.6996092,0.14075106,0.15980582,31.543835,79.814056,6.6995511,8.6190128,12.949531,0,0,73.529427,98.03923,18.842079,3.8753545,0,13.566921,0,0.92368907,0.59817433,0.039043859,0.076310948,0.4018257,0.037267089,320.96255,207.85301,13.566921,26.516451,139.62599,12.949531,1.701,-1.704,1.701,-1.704,0.14050558,0.15962441,0.92368907,0.59817433,0.039043859,0.076310948,0.4018257,0.037267089,320.96255,207.85301,13.566921,26.516451,139.62599,12.949531,0.14050558,0.15962441,19.753086,10.364081,6,13.346126,6.8774076,3.9277911,3.6714699,52.404274,23.275726,9.9337311,3,0,0,1,15,32.409,0,0,9.4210396,250.72737,39.747734,0,5.4819999,3.0017917,23.147013,23.862217,0,0,33.326015,0,247.00458,0,44.353004,10.02847,23.862217,33.326015,3.0017917,0,28.915218,247.00458,5.2587838,33.326015,57.060001,0.7086494,347.479,466.22629,4.9489999,2.8183925,-171.37593,-1262.78,143.15924,-8.6189003,8.6189003,-0.5341,88.983521,12.661994,-1.0034133,59.157917,0.041412607,-0.61286664,1.4581358,6.149478,0.78081876,9.5145874,60.161331,2.5168641,-171.64366,-1260.7887,122.45093,-8.6087704,8.6087704,-0.57357001,0.52551025,5181.5645,3.9601929,2.697938,-155.4949,-1232.9294,114.54878,-8.6200399,8.6200399,-0.60854,602.44458,345.76157,256.68298,569.00458,33.439999,588.14044,437.38782,89.078583,150.75262,0.57393092,0.42606905,0.94449282,0.055507176,0.97625649,0.72602171,366.013,1.0027516,0.23489849,3.5188105,1.8973248,1.7054383,329.48438
mol750,BrC1=C(Br)C2CCC(C)(C1=O)C2(C)C,103,5,0.40000001,0.66666669,3,2.0775774,7.3852582,239,31,0,28,41.249222,1.4731865,14,3,0.10344828,0,29,2,3,0.10344828,27,0,11.827734,7.4915638,6.507237,4.3391519,0,322.04001,14,0,2,11,0,0,0,0,1,0,0,15,10.723615,7.7236147,6.3212028,4.5891519,0,0.61744827,4.9068904,82,2.4519341,0.65981966,-0.65981966,0.26831675,0.44085476,61.967613,2.2522078,0,8.458519,0,0,0,61.027477,99.867882,0,0,0,13.566921,0,0.94510442,0.70592314,0.054895554,0.054895554,0.29407686,0,233.5737,174.46228,13.566921,13.566921,72.678337,0,0.66299999,-0.65799999,0.66299999,-0.65799999,0.26696834,0.44224924,0.94510442,0.70592314,0.054895554,0.054895554,0.29407686,0,233.5737,174.46228,13.566921,13.566921,72.678337,0,0.26696834,0.44224924,10.515555,2.7692308,1.0414201,13.063446,3.4990726,1.3329613,3.2649961,35.597103,18.842897,6.3634415,1,0,0,0,12,13.566921,0,0,0,213.80499,8.458519,0,4.013,0,5.6876111,23.862217,0,4.4107962,6.110209,0,0,37.736813,191.88623,6.4499002,23.862217,0,4.4107962,6.110209,0,37.736813,5.6876111,191.88623,17.07,1.0453228,247.14061,308.07709,3.868,4.3366261,-113.78459,-658.61993,77.405533,-6.5132999,6.5132999,-2.3144701,231.59348,125.50671,0.92781663,67.051956,0.2121487,-1.3499166,0.18591799,30.528683,0.065442771,8.5779648,66.030159,3.6165183,-113.52789,-641.38593,79.567673,-6.71943,6.71943,-3.0797999,0.62370455,2112.262,2.5610554,3.0673811,-109.25489,-636.17487,-10.60509,-10.04555,10.04555,-0.90649003,406.41095,173.77042,232.64055,377.12427,29.286695,115.20979,153.07748,58.870125,37.867691,0.42757314,0.57242686,0.92793822,0.072061777,0.283481,0.37665686,241.30104,1.424168,0.49405688,1.6849647,1.5644183,1.1843479,226.125
mol754,N#CC=1=Nc2ccccc2C=1C,103,6,0.33333334,0.5,4,2.3426573,6.8760843,181,17,0,19,25.839857,1.3599925,7,2,0.1,0,20,4,2,0.1,15,1,6.7038283,5.809401,3.7481706,3.0773504,0,155.17999,12,0,0,10,0,0,0,2,0,0,0,13,8.552042,6.8449349,5.8256984,4.3020949,0,0.68129086,4.7004399,62,2.0587924,0.71474195,-0.71474195,0.29460567,0.35468876,15.004698,23.761095,20.299505,0,6.6995511,0,0,33.211121,36.764713,0,17.742489,0,5.6825762,0,0.9222061,0.5868153,0.035702255,0.077793919,0.4131847,0.042091664,146.78362,93.400902,5.6825762,12.382127,65.764847,6.6995511,0.62099999,-0.62199998,0.62099999,-0.62199998,0.24798712,0.32636657,0.96429777,0.57293957,0.035702255,0.035702255,0.4270604,0,153.48317,91.19236,5.6825762,5.6825762,67.973389,0,0.24798712,0.32636657,8.5917158,3.3950617,1.4400001,5.287755,1.9842972,0.80768013,0.87437314,24.46755,9.6324492,4.6599631,2,0,0,0,9,23.425066,0,0,0,124.05856,6.6995511,0,1.939074,0,2.7567475,0,51.64307,0,23.156679,0,70.572739,0,33.326015,4.7270999,0,47.844887,3.9819686,22.972897,0,70.572739,2.7567475,33.326015,36.150002,0.70474678,159.16576,220.19255,1.079,5.2022977,-77.504265,-384.12085,119.27705,-9.4715595,8.7416,-5.6388698,57.899132,41.085773,1.5155232,16.0012,0.032307781,-0.32119772,-2.5322835,3.3032517,0.24485122,0.0088822031,14.485677,5.2464046,-77.581276,-383.21942,95.250343,-9.3930397,8.8150797,-5.7023001,0.67376781,956.05151,2.48212,5.5561576,-69.996185,-372.00217,106.18941,-9.6236801,8.8857498,-5.7937899,350.23761,188.91016,161.32747,330.66928,19.568335,135.25967,115.51047,27.582687,19.749205,0.53937709,0.46062291,0.94412839,0.055871595,0.38619402,0.329806,180.27142,0.94802594,0.015948588,2.2836583,1.5808496,0.288398,163.6875
mol757,ON=C(C)CCc1oc2ccc(C)cc2c1c1oc(C)cc1,103.5,10,0.5,1,5,3.1265702,8.6477394,1027,32,14,41,59.135471,1.4423286,19,8,0.18604651,15,43,1,9,0.20930232,27,0,13.011889,11.300965,7.3459277,6.1058245,1,297.354,22,0,0,18,0,0,0,1,3,0,0,24,15.68987,12.568549,10.579719,7.8313704,0,0.46637034,5.5849624,116,1.6992458,1.6122694,-1.6122694,0.15295909,0.28522056,73.059425,23.535469,33.834076,0,10.324173,0,0,116.1725,12.254904,10.885262,0,0,11.166143,5.0075121,0.91055268,0.524867,0.054596558,0.089447327,0.475133,0.034850769,269.74164,155.48633,16.173656,26.497828,140.75314,10.324173,1.614,-1.6109999,1.614,-1.6109999,0.15303594,0.28553694,0.91055268,0.524867,0.054596558,0.089447327,0.475133,0.034850769,269.74164,155.48633,16.173656,26.497828,140.75314,10.324173,0.15303594,0.28553694,16.84375,7.2664361,3.7530863,12.1495,5.1527615,2.6285985,2.8456123,47.855068,24.602934,8.6565685,2,0,0,1,13,10.885262,0,0,0,205.51044,45.541142,16.965525,5.09231,0,2.7567475,25.604103,0,14.083217,57.282959,0,104.25949,18.868406,99.978043,8.7448797,19.014692,19.399862,25.604103,14.083217,16.043571,125.95274,2.7567475,99.978043,58.869999,0.71705198,296.23947,414.68961,3.513,1.0380973,-161.78406,-1128.5177,1.07423,-8.2382097,8.2382097,-0.28163001,33.34795,6.176867,-3.8830471,21.320166,0.021266039,-3.9405951,0.18444031,2.3118269,2.7742682,3.333385,25.203213,0.81083846,-162.27699,-1121.0626,-42.468842,-8.3771696,8.3771696,-0.43122,1.0040814,3852.3313,3.5993569,0.68455607,-150.28845,-1108.4745,-14.03881,-8.3437099,8.3437099,-0.36319,558.45239,367.93188,190.52054,503.05286,55.39957,593.84204,306.92859,177.41135,286.91345,0.65884197,0.34115806,0.90079802,0.099201955,1.0633709,0.54960561,338.94388,0.98441213,0.09660247,2.9045255,2.8196037,0.90275383,302.0625
mol758,S(C1(C#N)CC1(SC(C)(C)C)C#N)C(C)(C)C,103.5,7,0.42857143,0.75,4,2.7193151,7.9120259,492,22,0,37,54.205498,1.4650134,20,12,0.32432431,0,37,0,12,0.32432431,35,2,13.051023,9.7071066,7.3538103,4.4571066,0,268.44901,17,0,0,13,0,0,0,2,0,0,2,17,13.535534,10.121321,7.4926405,4.6642137,0,0.52255934,5.0874629,92,2.8518634,0.95687246,-0.95687246,0.13865355,0.20382397,94.009033,40.59901,0,0,0,0,0,0,112.48607,39.521236,35.484978,0,0,0,1,0.58209282,0,0,0.41790721,0,322.10031,187.49228,0,0,134.60805,0,0.95300001,-0.958,0.95300001,-0.958,0.13955928,0.20354906,1,0.58209282,0,0,0.41790721,0,322.10031,187.49228,0,0,134.60805,0,0.13955928,0.20354906,15.058824,4.2806182,2.8797061,15.169822,4.3142371,2.9034255,3.849777,44.215858,27.744141,7.6153131,2,0,0,0,15,35.484978,0,0,0,272.37943,0,0,3.5222681,0,0,0,95.322205,0,0,0,0,18.868406,264.39517,7.5995002,0,62.118713,0,33.203491,0,18.868406,0,264.39517,47.580002,0.73679501,322.10031,364.34692,4.29,1.6515163,-118.84941,-823.19763,72.744102,-9.0246201,9.0246201,-0.25724,45.05505,7.8269725,-1.2776213,21.926624,0,4.4168143,-1.1960782,5.588624,0.064823076,10.908906,23.204247,1.6367849,-122.10426,-817.87177,70.858818,-10.03066,10.03066,0.080569997,0.28004417,2556.7534,3.0861251,1.9034059,-110.26845,-798.25427,88.080231,-9.6252899,9.6252899,-0.87869,482.64838,284.40317,198.24521,482.64838,0,271.03622,189.91891,86.157951,81.117302,0.58925539,0.41074458,1,0,0.56156039,0.39349332,308.72723,0.97895932,0.13300996,3.2960498,1.380037,1.2020868,274.21875
mol763,S(Cc1ccccc1)C(SCc1ccccc1)=C(C#N)C(=O)N,103.5,12,0.5,1,6,3.3421288,8.7684336,1298,30,12,39,63.072037,1.6172317,16,9,0.22499999,12,40,2,10,0.25,25,1,14.070018,10.187716,8.9516754,5.2784739,0,340.47101,23,0,0,18,0,0,0,2,1,0,2,24,16.493353,12.07914,11.202708,7.5244045,0,0.43892586,5.5849624,108,1.8236194,1.7225128,-1.7225128,0.15175146,0.21204114,38.416294,48.814522,22.508045,17.238026,0,12.949531,0,4.4170794,122.54904,39.521236,17.742489,0,13.566921,6.6511192,0.90368742,0.59367925,0.058709491,0.09631256,0.40632072,0.037603069,311.20673,204.44789,20.21804,33.167572,139.92642,12.949531,1.724,-1.721,1.724,-1.721,0.15139212,0.21208599,0.90368742,0.59367925,0.058709491,0.09631256,0.40632072,0.037603069,311.20673,204.44789,20.21804,33.167572,139.92642,12.949531,0.15139212,0.21208599,19.326389,10.78,6.7901235,15.4615,8.5308266,5.329185,5.7347555,51.150688,23.009312,9.985323,2,0,0,1,19,31.30941,0,0,17.742489,266.26108,12.949531,0,4.1504841,32.897186,5.2587838,23.862217,47.661102,6.37115,3.185575,0,176.43184,0,98.906212,9.7719402,23.862217,31.059357,0,26.158472,32.897186,210.89897,5.2587838,64.439079,66.879997,0.7631585,344.3743,446.13406,4.1760001,5.3658438,-158.11865,-1083.3408,63.96817,-8.8317699,8.8317699,-1.08287,60.197685,5.9876175,-0.87729168,36.924015,0.025575621,-4.6262941,-0.55180341,4.466207,0.68765807,13.346071,37.801308,5.3415833,-161.29662,-1080.2258,60.70134,-9.4984398,9.4984398,-1.33338,0.63813615,5544.6362,4.0354919,5.8773112,-145.99062,-1057.8638,88.56118,-8.9147501,8.9147501,-1.73734,592.41565,295.85031,296.56531,553.11139,39.304253,510.04593,510.38889,0.71499658,0.34295818,0.49939653,0.50060344,0.93365425,0.066345736,0.86095965,0.86153853,368.69559,1.0386646,0.026896387,3.8660054,2.2957621,0.63402945,327.79688
mol764,N=1NC(C)=C(C)C=1c1ccccc1,103.5,7,0.42857143,0.75,4,2.5501595,7.095953,238,17,6,24,31.931604,1.3304836,11,3,0.12,6,25,3,3,0.12,16,0,7.7811785,6.8867512,4.3078971,3.6606836,0,171.22299,13,0,0,11,0,0,0,2,0,0,0,14,9.2591486,7.8449349,6.2876935,4.9711971,0,0.64772749,4.8073549,66,1.9471818,1.6038432,-0.60384321,0.34651935,0.47125518,55.969574,23.535469,0,6.6995511,6.6995511,0,8.6190128,18.747677,61.274521,0,0,0,3.8753545,0,0.89648449,0.45247132,0.020900333,0.10351551,0.54752868,0.082615174,166.22679,83.897552,3.8753545,19.193918,101.52316,15.318564,0.74299997,-0.74299997,0.74299997,-0.74299997,0.20726784,0.26244953,1,0.61630017,0,0,0.38369986,0,185.42072,114.27481,0,0,71.145905,0,0.20726784,0.26244953,9.5510206,4.0221605,1.92,6.45082,2.6169817,1.2097924,1.2985907,28.894724,13.345277,5.2942314,1,0,1,0,9,9.4210396,0,9.4210396,0,142.27646,13.399102,0,2.2878001,17.888229,2.7567475,0,0,3.185575,22.60533,0,88.215919,0,66.652031,5.4488702,0,16.663008,17.888229,9.1278973,0,88.215919,2.7567475,66.652031,26.33,0.67239642,185.42072,256.14502,4.5929999,3.7649167,-85.447601,-467.01849,111.69062,-9.6940699,9.4258003,-5.76998,48.517727,17.428116,3.6649466,19.660421,0.00032824645,-45.735676,-0.50995058,1.6135828,4.7110333,10.325231,15.995474,3.296129,-85.623459,-464.99213,74.857262,-9.6142998,9.6925097,-5.9684901,1.932505,1219.0442,2.6682632,3.8224039,-77.825645,-454.64938,92.783318,-9.7301197,9.4801197,-5.8885198,391.39368,294.14621,97.247475,381.64767,9.7459831,388.27298,30.924698,196.89871,357.34827,0.75153542,0.24846461,0.97509927,0.024900718,0.99202669,0.079011746,209.39404,0.94386494,0.14771608,2.7632694,1.0748777,1.0620308,181.40625
mol766,OC1c2ccc(OC)cc2CC21CCC(O)(CC2)c1ccc(cc1)C(C)(C)C,104,15,0.46666667,0.875,8,3.6256304,9.2898245,2128,52,12,60,73.562141,1.2260357,32,9,0.14285715,12,63,0,9,0.14285715,51,0,17.457012,16.154337,10.35225,9.2580719,0,380.52798,28,0,0,25,0,0,0,0,3,0,0,31,20.15649,17.449383,13.167399,10.974693,0,0.39893496,5.9541965,160,1.3681844,1.8910961,-1.8910961,0.11137243,0.20443726,106.03999,60.282696,0,0,20.648346,0,0,76.850533,117.51756,0,0,0,0,18.038837,0.90313143,0.53184438,0.045167331,0.096868597,0.46815562,0.051701266,360.69077,212.40692,18.038837,38.687183,186.97102,20.648346,1.893,-1.891,1.893,-1.891,0.11146329,0.20465362,0.90313143,0.53184438,0.045167331,0.096868597,0.46815562,0.051701266,360.69077,212.40692,18.038837,38.687183,186.97102,20.648346,0.11146329,0.20465362,21.240376,7.6018324,3.8797061,17.806242,6.328887,3.2141943,4.024775,67.743378,36.898624,11.169131,2,0,0,2,24,0,0,0,0,330.87839,10.962276,27.133842,5.4373698,61.77034,0,0,0,12.7423,54.252274,0,123.50229,81.942268,105.22147,11.18256,0,61.77034,0,24.454376,0,217.84431,0,135.36191,49.689999,0.67789602,399.37796,561.33679,5.7729998,2.7783628,-199.62039,-1676.0372,-107.98043,-8.7869196,8.7869196,0.32262,113.25804,20.978077,-1.2413757,64.71386,0.011112614,-0.16775347,0.91682631,10.675154,0.19931167,15.963011,65.955238,2.3661158,-200.15277,-1659.8547,-74.186317,-8.7360697,8.7360697,0.00164,0.77485061,9294.2822,4.9421353,2.5374906,-188.07283,-1654.9215,-107.1605,-8.8756504,8.8756504,0.16876,671.89069,488.34082,183.5499,599.26807,72.62262,924.42914,347.09286,304.79089,577.3363,0.72681582,0.27318415,0.89191306,0.10808696,1.3758624,0.51659125,428.50949,0.95448917,0.046252005,4.9709272,1.733047,1.0690614,398.67188
mol769,O=C1N(CNc2ccccc2CC)C(=O)c2ccccc21,104,10,0.5,1,5,3.1777685,8.4856968,945,34,12,37,55.262905,1.493592,16,5,0.12820514,12,39,2,5,0.12820514,25,0,11.796726,10.033015,6.9906039,5.2153606,0,280.327,21,0,0,17,0,0,0,2,2,0,0,23,14.819627,11.53517,10.219545,7.0816817,0,0.48250595,5.523562,110,1.5719253,1.6262418,-1.6262418,0.16170809,0.16577381,28.026482,64.754272,8.6190128,0,0,25.899061,0,47.674564,80.022194,0,0,0,27.270733,0,0.81163251,0.54901165,0.096613482,0.18836747,0.45098838,0.091753989,229.09653,154.9675,27.270733,53.169796,127.29883,25.899061,1.627,-1.627,1.627,-1.627,0.1616472,0.1659496,0.81163251,0.54901165,0.096613482,0.18836747,0.45098838,0.091753989,229.09653,154.9675,27.270733,53.169796,127.29883,25.899061,0.1616472,0.1659496,15.879017,7.0507812,3.2,11.334827,4.9405928,2.2104473,2.6667032,44.392689,22.047312,8.184288,2,0,0,1,14,27.133842,0,0,5.6825762,203.10104,32.598614,0,2.9145701,0,31.652632,0,18.01075,57.281158,18.868406,0,141.14548,0,36.082764,8.1251698,47.724434,3.1243138,0,9.5567245,20.767498,160.01389,28.528318,33.326015,49.41,0.72130007,282.26633,388.6413,3.2149999,4.7213817,-149.60637,-994.67456,7.0004902,-8.0929499,8.0929499,-1.23967,57.716564,22.63714,-2.9351928,34.169735,0.014218126,-0.98923981,-0.23419945,3.8406355,0.22521789,-2.7109623,37.104927,4.6140366,-149.93233,-989.44324,-12.88818,-8.2193899,8.2193899,-1.26112,0.34470326,3994.2109,3.7747052,3.3970466,-137.55389,-973.05444,-22.85813,-8.5931902,8.5931902,-1.21448,531.90497,305.53333,226.37163,450.77136,81.133591,497.10269,368.30664,79.161682,128.79605,0.57441336,0.42558664,0.84746599,0.15253399,0.93457055,0.69242942,307.48572,0.99472874,0.077200457,3.7261596,1.6876364,1.0353123,281.8125
mol770,Brc1ccc(cc1OC)CC(=O)O,104,7,0.42857143,0.75,4,2.6733842,7.085041,256,16,6,22,36.293957,1.6497253,9,5,0.22727273,6,22,1,5,0.22727273,15,0,8.6668291,5.4391575,4.4672246,2.4451406,0,245.07199,13,0,1,9,0,0,0,0,3,0,0,13,9.8449354,6.1378284,6.130229,3.2828231,0,0.6193822,4.7004399,60,2.3827741,1.1544569,-1.1544569,0.22863026,0.30040383,35.780636,42.752148,0,0,10.324173,14.708499,0,70.343193,12.254904,0,0,0,13.566921,10.271297,0.76728344,0.50683534,0.11351436,0.23271655,0.49316469,0.11920219,161.13089,106.43632,23.838217,48.870888,103.56546,25.032671,1.154,-1.155,1.154,-1.155,0.2287695,0.30043289,0.76728344,0.50683534,0.11351436,0.23271655,0.49316469,0.11920219,161.13089,106.43632,23.838217,48.870888,103.56546,25.032671,0.2287695,0.30043289,11.076923,5.0242214,3.3240998,10.285489,4.6343198,3.0489311,3.6666343,27.297136,14.002863,5.295094,2,0,0,2,8,0,0,0,0,146.978,25.670774,27.133842,2.1580701,10.999887,7.7454643,23.862217,25.385227,3.185575,54.252274,0,55.984657,0,51.197521,5.2757802,23.862217,10.999887,25.385227,8.4290028,3.0551045,71.797958,7.7454643,81.337959,46.529999,0.97441238,210.00177,251.50746,2.46,4.7252965,-112.34279,-534.50281,-97.65937,-9.2428398,9.2428398,-0.26949999,31.40624,7.1136417,0.34520981,24.257448,0.0047395192,-6.4159966,0.67413431,2.1450815,0.088430755,-2.788805,23.912237,4.5611787,-112.40982,-532.35297,-100.42254,-9.1927795,9.1927795,-0.43234,0.85948718,2248.6628,3.0291121,4.4546571,-105.78569,-526.74432,-98.041672,-9.36092,9.36092,-0.21962,399.77863,214.35341,185.42522,297.33499,102.44363,247.36383,214.16612,28.928202,33.19772,0.53618026,0.46381971,0.74374908,0.25625089,0.61875206,0.53571177,219.71272,1.2823651,0.074945338,2.3940287,1.6927842,0.65539277,191.10938
mol772,N=1NC(C)=C(C=1C)C(C)(C)C,104,4,0.5,1,2,1.9822816,6.6472259,139,14,0,27,33.852638,1.2538013,16,6,0.22222222,0,27,2,6,0.22222222,25,0,7.9472136,7,3.9472136,3.25,0,152.241,11,0,0,9,0,0,0,2,0,0,0,11,8.6462641,7.2320509,4.9265389,3.6100423,0,0.68403846,4.4594316,56,2.7219424,0.63843226,-0.63843226,0.2854026,0.47418806,77.37989,0,0,8.6190128,0,0,0,39.703896,56.243034,9.4210396,0,0,0,3.8753545,0.98015106,0.5595271,0.019848958,0.019848958,0.44047287,0,191.36687,109.24332,3.8753545,3.8753545,85.998909,0,0.61799997,-0.61900002,0.61799997,-0.61900002,0.24919094,0.32471728,0.95174694,0.5595271,0.048253085,0.048253085,0.44047287,0,185.82118,109.24332,9.4210396,9.4210396,85.998909,0,0.24919094,0.32471728,9.090909,2.8027682,1.7728531,7.2936435,2.1937792,1.3571922,1.4546039,28.708689,18.151312,4.6143527,1,0,0,1,7,9.4210396,0,0,9.4210396,149.25079,13.399102,0,2.2855999,17.888229,2.7567475,0,0,0,22.60533,0,0,0,166.63008,4.8399701,0,16.663008,17.888229,5.9423227,0,0,2.7567475,166.63008,12.03,0.6372906,195.24223,238.88786,4.132,2.0939612,-77.433304,-449.62546,34.227348,-9.0736198,9.0736198,1.01211,73.685005,21.379549,-0.70797706,11.996811,0.0085395044,0.081720665,-5.509058,43.234852,41.202934,2.5743148,12.704788,2.024797,-77.702545,-445.83487,21.058661,-9.3379297,9.3379297,0.67040998,0.41741839,778.28375,2.2610135,2.2555566,-71.021217,-440.12402,7.38587,-9.1457701,9.1457701,0.60725999,348.237,238.73671,109.5003,325.03928,23.197727,147.53929,67.780685,129.23642,79.758606,0.68555814,0.31444186,0.93338525,0.066614769,0.42367491,0.19463952,202.43428,0.86331952,0.26314014,1.8458773,1.7272288,0.94688308,176.34375
mol774,O=C(O)C(C)CCC(C(=O)O)C(C)C,104,7,0.42857143,0.75,4,2.764704,7.3079953,332,17,0,32,43.722069,1.3663146,18,11,0.3548387,0,31,2,11,0.3548387,29,0,8.8571882,7.1462646,4.814693,3.9592309,0,202.25,14,0,0,10,0,0,0,0,4,0,0,13,11.300965,7.3009648,6.3579483,4.0485473,0,0.56466961,4.7004399,60,3.9543991,1.4849817,-1.4849817,0.17707223,0.2229429,68.246178,0,0,0,20.648346,29.416998,0,17.402626,56.243034,0,0,0,27.133842,15.535081,0.60475725,0.49574444,0.18185923,0.39524275,0.50425559,0.21338353,141.89183,116.31458,42.668922,92.734268,118.31152,50.065342,1.482,-1.485,1.482,-1.485,0.17746289,0.22289562,0.60475725,0.49574444,0.18185923,0.39524275,0.50425559,0.21338353,141.89183,116.31458,42.668922,92.734268,118.31152,50.065342,0.17746289,0.22289562,14,6.4775085,5.480969,12.191621,5.5761385,4.6767612,4.8558693,32.810272,21.593725,5.3068991,4,0,0,4,8,0,0,0,0,126.46796,29.416998,54.267685,1.8441,0,15.490929,47.724434,50.770454,13.232388,0,0,0,37.736813,99.978043,5.19976,47.724434,0,64.002838,0,0,37.736813,15.490929,99.978043,74.599998,0.72859269,234.6261,277.58994,1.9,7.505693,-121.95111,-707.67731,-218.44017,-10.71694,10.71694,0.56604999,25.423988,5.80585,-5.9602208,21.065699,0.026740992,-4.0860047,0.40876791,3.5647776,8.750371,-5.4478474,27.025921,6.6205268,-122.46657,-689.84155,-190.43126,-10.90612,10.90612,0.61745,1.2386734,1540.7522,2.760083,8.0592442,-114.45735,-696.47363,-215.97948,-10.57641,10.57641,0.40200001,399.29477,253.03032,146.26445,264.8197,134.47507,374.99094,217.20271,106.76587,157.78822,0.63369304,0.36630696,0.66321856,0.33678144,0.93913311,0.54396582,234.80844,0.99462116,0.16790572,2.5101423,1.3463397,1.0285634,203.34375
mol776,O=C(NNc1ccccc1)CCC,104,9,0.44444445,0.80000001,5,2.9414527,7.0460582,290,13,6,27,39.859715,1.4762857,14,6,0.22222222,6,27,1,6,0.22222222,20,0,7.7092133,6.3009648,4.425468,3.4713438,1,178.235,13,0,0,10,0,0,0,2,1,0,0,13,9.5186615,7.1044478,6.3256984,4.4318519,0,0.6193822,4.7004399,56,2.0434,1.1400474,-1.1400474,0.2062902,0.2513397,45.258568,21.326929,0,17.238026,12.949531,0,0,33.211121,55.51239,0,0,3.8753545,17.442276,0,0.83430946,0.53207731,0.10307624,0.16569057,0.46792269,0.062614322,172.54703,110.04114,21.317631,34.267162,96.773056,12.949531,1.141,-1.14,1.141,-1.14,0.20595968,0.25175437,0.83430946,0.53207731,0.10307624,0.16569057,0.46792269,0.062614322,172.54703,110.04114,21.317631,34.267162,96.773056,12.949531,0.20595968,0.25175437,11.076923,6.4533334,4.6875,8.4107523,4.7759905,3.3940043,3.0899749,29.937101,16.262897,5.3425064,1,0,0,2,8,13.566921,0,0,18.842079,140.06792,19.649082,0,1.9298,17.888229,23.147013,23.862217,0,0,0,0,88.215919,37.736813,36.082764,5.3115401,23.862217,0,17.888229,0,20.644976,125.95274,5.2587838,33.326015,41.130001,0.6867668,206.81419,259.52768,2.0109999,2.9411776,-95.690987,-511.798,1.24949,-8.7107601,8.7107601,0.34217,33.717834,8.8372431,0.68166614,21.317154,0.063529991,-1.6159213,-0.45030707,1.756749,0.78827256,2.193465,20.635489,2.6499228,-95.949867,-509.61911,3.83302,-8.81602,8.81602,0.14738999,0.50809181,1827.9772,3.2024982,2.7974405,-87.5149,-498.30511,-2.8243201,-8.6904297,8.6904297,0.19272,420.07303,266.53571,153.53729,374.6629,45.410107,304.11725,175.03252,112.99843,129.08475,0.63449854,0.36550143,0.89189947,0.10810051,0.72396284,0.41667166,224.43279,0.9264977,0.043759476,3.4031367,1.2224503,0.71189421,192.375
mol777,S(Cc1ccccc1)C(SCc1ccccc1)=C(C#N)C(=O)OC,104,12,0.5,1,6,3.3517933,8.8990383,1444,32,12,41,65.462143,1.5966376,17,10,0.23809524,12,42,2,11,0.26190478,27,1,14.900916,11.187716,9.2753735,5.2784739,0,355.48199,24,0,0,19,0,0,0,1,2,0,2,25,17.20046,13.07914,11.740713,7.5244045,0,0.42571631,5.643856,112,1.8600637,1.6628084,-1.6628084,0.18373221,0.18895672,63.413952,61.61068,22.508045,0,0,0,14.708499,4.4170794,122.54904,39.521236,17.742489,0,13.566921,2.503756,0.91510171,0.55248964,0.044327803,0.084898308,0.44751039,0.040570505,331.76251,200.30052,16.070677,30.779177,162.24118,14.708499,1.666,-1.661,1.666,-1.661,0.18367347,0.18904275,0.91510171,0.55248964,0.044327803,0.084898308,0.44751039,0.040570505,331.76251,200.30052,16.070677,30.779177,162.24118,14.708499,0.18367347,0.18904275,20.313601,11.583767,7.0387812,16.413286,9.2672462,5.5910692,6.3377485,53.27948,26.678518,10.365872,2,0,0,0,20,31.30941,0,0,0,301.91953,17.212255,0,4.8381839,0,7.7454643,34.862103,47.661102,6.37115,38.569443,0,176.43184,0,98.906212,10.0541,34.862103,31.059357,0,26.158472,0,210.89897,7.7454643,99.822952,50.09,0.76193225,362.54169,466.55328,5.1739998,3.1198053,-169.17078,-1201.0167,26.74898,-8.7033195,8.7033195,-1.46741,63.351772,4.6297913,0.30701789,38.557808,0.013947373,-3.7476544,-0.39728639,4.0748472,1.1269115,16.472664,38.25079,3.186518,-172.44496,-1197.8696,13.62846,-9.4408302,9.4408302,-1.32848,0.33157229,5167.2998,3.8126156,2.9464414,-157.49849,-1172.0343,42.431831,-9.1267099,9.1267099,-1.65925,613.75641,338.73517,275.02127,579.55383,34.202595,564.33276,456.81033,63.71389,107.52245,0.55190486,0.44809514,0.94427335,0.055726659,0.91947353,0.744286,386.78027,1.0364379,0.11226361,3.2936368,2.5976243,1.1035582,342.98438
mol778,Clc1ccc(cc1)C=C(C#N)c1scc([nH0]1)c1ccccc1,104,13,0.46153846,0.85714287,7,3.415791,8.6025696,1152,30,17,33,51.352608,1.5561396,11,4,0.11428571,17,35,1,5,0.14285715,16,1,13.103918,9.850853,7.9053226,5.3480763,0,322.819,22,0,0,18,1,0,0,2,0,0,1,24,15.363597,11.949383,10.758351,7.7491498,0,0.46637034,5.5849624,112,1.4744279,1.1592249,-1.1592249,0.15513875,0.22285324,13.195359,55.827335,20.299505,19.760618,0,0,0,41.181789,129.59724,0,17.742489,0,5.6825762,0,0.98126334,0.64033127,0.018736634,0.018736634,0.35966873,0,297.60434,194.2041,5.6825762,5.6825762,109.08282,0,1.158,-1.161,1.158,-1.161,0.15544042,0.22222222,0.98126334,0.64033127,0.018736634,0.018736634,0.35966873,0,297.60434,194.2041,5.6825762,5.6825762,109.08282,0,0.15544042,0.22222222,16.84375,8.203125,4.5211182,12.429694,5.9586039,3.2465799,3.3665283,46.294724,16.705276,9.3914127,2,0,0,0,18,23.425066,0,0,0,256.65695,15.375164,0,5.5539842,0,16.78553,0,47.661102,4.115149,0,0,187.23317,17.643185,70.426331,9.2826004,0,47.844887,0,20.716896,12.628504,174.60468,17.643185,70.426331,36.68,0.78067803,303.28693,413.51105,5.0760002,2.0631084,-148.96115,-932.03638,134.50618,-8.7274904,8.7274904,-1.35195,58.494324,9.3676987,-0.68280357,43.753803,0.0021059148,-1.7181305,0.32743686,4.7191505,4.2719049,0.32412535,44.436607,2.7414365,-149.64912,-928.27307,125.1314,-8.8860798,8.8860798,-1.49062,0.55019605,6563.0991,4.508945,3.0117168,-135.55063,-907.60205,141.07603,-8.9820004,8.9820004,-1.59781,559.35425,249.89467,309.45953,555.29529,4.0589132,289.37802,359.28253,59.564877,69.904503,0.44675568,0.55324435,0.99274355,0.0072564268,0.51734304,0.64231664,326.39059,1.0627786,0.0015985555,4.1588583,1.8922168,0.16627923,303.75
mol779,N(=Cc1ccccc1)c1ccc(cc1)C=Cc1ccc(N=Cc2ccccc2)cc1,104,21,0.47619048,0.90909094,11,4.1459107,9.4445515,3375,39,24,52,61.709431,1.1867199,22,6,0.10909091,24,55,3,9,0.16363636,28,0,16.596132,15.701706,9.9157467,8.9521351,0,386.49799,30,0,0,28,0,0,0,2,0,0,0,33,20.434664,19.020451,14.848469,13.031973,0,0.37824166,6.044394,150,1.0208857,1.6157364,-1.6157364,0.051715069,0.15781146,33.491833,107.23759,0,0,0,0,0,57.853775,196.07846,0,0,0,11.365152,0,0.97200888,0.65339869,0.027991137,0.027991137,0.34660131,0,394.66165,265.29739,11.365152,11.365152,140.72943,0,1.614,-1.618,1.614,-1.618,0.052044611,0.15760198,0.97200888,0.65339869,0.027991137,0.027991137,0.34660131,0,394.66165,265.29739,11.365152,11.365152,140.72943,0,0.052044611,0.15760198,23.168043,12.888889,8.1384087,14.957328,8.1834183,5.1063547,4.0800691,66.149445,26.690554,12.512717,2,0,0,0,26,11.365152,0,0,0,365.60306,13.399102,0,7.3582001,0,0,34.428715,0,12.7423,33.57106,0,317.57733,35.286369,5.513495,12.9204,0,33.57106,0,12.7423,5.513495,317.57733,35.286369,34.428715,24.719999,0.66123372,406.02682,584.51038,7.7740002,3.3658659,-186.38239,-1357.3075,167.97798,-8.4981098,8.4981098,-0.34215,92.762627,5.0763364,-0.76449329,69.704079,0.043683197,-0.93525374,0.88997436,5.2955489,0.27351865,11.753004,70.468567,3.3283865,-186.51767,-1352.1322,158.48868,-8.4504299,8.4504299,-0.38297001,0.47835496,18908.289,6.9944329,3.0929759,-172.48085,-1332.3419,155.91473,-8.6642799,8.6642799,-0.48701999,770.12054,417.25873,352.86179,758.15924,11.961247,673.45557,570.93036,64.39695,102.52523,0.54180968,0.45819035,0.98446834,0.015531656,0.87448078,0.74135196,452.0025,0.92633307,0.020724518,7.1083236,1.1839449,1.0233152,417.23438
mol780,O=C1C(C)C2CC(OC(=O)C)C3C45CCCC(C)(COC4OC(=O)C)C5CC(OC(=O)C)C13C2OC(=O)C,104.1,10,0.5,1,5,3.1144195,10.305561,3492,85,0,76,107.59602,1.4157372,38,14,0.175,0,80,5,14,0.175,75,0,22.943926,18.861443,13.634708,10.330404,1,534.60199,38,0,0,28,0,0,0,0,10,0,0,42,27.783728,19.248194,17.784124,10.723139,0,0.32014427,6.3923173,220,1.7795163,3.2442825,-3.2442825,0.080538958,0.1077774,211.48306,55.258396,8.458519,11.154908,0,58.833996,0,34.805252,46.196667,0,0,0,70.338364,10.015024,0.72522163,0.31854141,0.15863055,0.27477837,0.68145859,0.11614781,367.35681,161.3553,80.353386,139.18738,345.18887,58.833996,3.244,-3.243,3.244,-3.243,0.080456227,0.10792476,0.72522163,0.31854141,0.15863055,0.27477837,0.68145859,0.11614781,367.35681,161.3553,80.353386,139.18738,345.18887,58.833996,0.080456227,0.10792476,29.490931,10.370242,4.3598614,26.076601,9.137949,3.8325043,6.2707014,82.63813,55.911865,13.345073,6,0,0,0,23,70.338364,0,0,0,326.46985,77.307541,0,2.7386999,0,36.669468,202.24297,20.926258,17.643185,0,0,0,94.342026,199.95609,12.8867,174.31052,0,17.643185,27.932449,0,94.342026,57.595726,199.95609,131.5,0.77745169,506.54419,687.63373,2.3199999,3.943747,-316.95895,-3390.1638,-304.20691,-9.9072304,9.9072304,0.4878,255.79178,113.31477,-7.4479065,73.859688,0.41971141,-5.9118347,0.86855388,31.517267,0.53044611,35.811787,81.307594,2.8007088,-318.03207,-3297.2417,-221.85333,-10.57378,10.57378,0.33796,0.80066967,7688.6372,3.7923586,4.0192561,-296.49582,-3336.9839,-312.59055,-10.16275,10.16275,0.4206,688.09528,512.85474,175.24052,535.34741,152.74786,1663.7008,568.30505,337.61423,1095.3958,0.74532521,0.25467479,0.77801347,0.22198652,2.417835,0.82591039,516.99835,1.083081,0.35605004,2.7450476,2.6130493,1.6379679,493.59375
mol781,BrC1=CC(=O)OC2=C1C1CCC2(C)C1(C)C,104.5,6,0.5,1,3,2.3715935,7.7557898,353,32,0,31,44.87101,1.4474519,15,3,0.090909094,0,33,3,3,0.090909094,30,0,11.349372,8.5689144,6.5108552,4.916502,0,283.16501,16,0,1,13,0,0,0,0,2,0,0,18,11.715178,9.0080719,7.3768458,5.4056487,0,0.58587331,5.1699252,98,2.0265732,0.86833215,-0.86833215,0.33667496,0.31999648,74.222519,12.723906,0,0,0,14.708499,0,63.236015,56.243034,0,0,0,16.070677,0,0.87024212,0.57144636,0.06775026,0.1297579,0.42855367,0.062007636,206.42548,135.54973,16.070677,30.779177,101.65492,14.708499,0.87099999,-0.86900002,0.87099999,-0.86900002,0.33524683,0.31990793,0.87024212,0.57144636,0.06775026,0.1297579,0.42855367,0.062007636,206.42548,135.54973,16.070677,30.779177,101.65492,14.708499,0.33524683,0.31990793,11.111111,3.0593133,1.1534631,10.659154,2.926301,1.1008961,1.9494934,37.535896,20.562105,6.4905381,1,0,0,0,12,13.566921,0,0,0,185.94496,25.670774,0,3.5322001,0,7.7454643,34.862103,0,4.4107962,11.484107,0,17.643185,37.736813,145.93214,6.474,34.862103,0,4.4107962,11.484107,0,55.379993,7.7454643,145.93214,26.299999,0.88818938,237.20465,318.81149,3.5969999,4.4329295,-124.19234,-778.93799,-30.80979,-9.1912804,9.1912804,-0.83604002,76.974983,42.936028,-1.5193959,29.943575,0.0045659794,-3.4300258,0.27178425,4.7171621,0.028464617,-0.89813197,31.462971,3.8380458,-124.25816,-773.66718,-32.246151,-9.3069601,9.3069601,-0.94032001,0.64243108,2165.9849,2.7657182,4.0420742,-117.59375,-767.89935,-44.283161,-9.3066196,9.3066196,-0.86056,428.3392,242.74803,185.59117,363.0871,65.252098,211.43353,161.27873,57.156849,50.154797,0.56671911,0.43328086,0.84766257,0.15233745,0.49361238,0.37652105,254.17253,1.2050376,0.40036929,2.0631664,1.4627242,1.3054632,234.98438
mol782,Brc1cccc2c(cccc12)C=NNc1ccccc1,104.5,11,0.45454547,0.83333331,6,3.2786369,8.3175468,888,29,16,33,46.872421,1.4203764,13,3,0.085714288,17,35,1,4,0.11428571,17,0,12.339377,9.4282036,7.1511788,5.4373927,0,325.20898,20,0,1,17,0,0,0,2,0,0,0,22,13.786246,11.372033,9.8433371,7.857738,0,0.49991596,5.4594316,102,1.4454765,1.0396594,-1.0396594,0.14892904,0.19547234,27.906214,51.184631,0,8.6190128,0,0,0,84.806641,98.03923,0,3.8753545,9.4210396,0,0,0.96681005,0.69100159,0.033189956,0.033189956,0.30899844,0,274.43109,196.14227,9.4210396,9.4210396,87.709862,0,1.04,-1.039,1.04,-1.039,0.14903846,0.19538017,0.96681005,0.69100159,0.033189956,0.033189956,0.30899844,0,274.43109,196.14227,9.4210396,9.4210396,87.709862,0,0.14903846,0.19538017,14.917356,7.3198571,3.8144045,11.508739,5.5641022,2.8680947,3.2017899,43.83831,16.161692,8.6242609,1,0,0,1,17,9.4210396,0,0,9.4210396,246.69562,6.6995511,0,5.1216002,0,17.888229,17.214357,0,3.185575,16.663008,0,202.27606,0,48.710842,9.0030699,0,16.663008,0,3.185575,28.84601,194.07503,0,63.168449,24.389999,0.82497483,283.85211,394.20474,5.947,0.69628948,-135.31068,-852.30878,117.90511,-8.3758202,8.3758202,-0.85299999,78.075638,10.301942,0.46581537,50.411961,0.030840496,-1.2703919,0.28962219,5.7057676,0.20052052,11.335508,49.946144,0.80842626,-135.14601,-849.0105,112.16861,-8.2837696,8.2837696,-0.91588998,0.06259881,5731.4741,4.1980915,1.0730639,-125.31069,-835.27509,119.82557,-8.2123804,8.2123804,-0.96603,530.39246,248.15526,282.23718,522.51703,7.8754158,258.08148,293.24442,34.081913,35.162949,0.46787104,0.53212893,0.98515171,0.014848281,0.48658589,0.55288202,306.05307,1.1679784,0.071219645,3.7141969,1.5551761,0.99120808,278.4375
mol784,ON=C(C)CCc1oc2ccccc2c1c1oc(C)cc1,104.5,10,0.5,1,5,3.0929394,8.5088377,910,30,14,38,55.692623,1.4655952,17,7,0.175,15,40,1,8,0.2,24,0,12.089239,10.378315,6.9352441,5.6951408,1,283.327,21,0,0,17,0,0,0,1,3,0,0,23,14.819627,11.698306,10.185872,7.4375238,0,0.48250595,5.523562,110,1.6762851,1.589982,-1.589982,0.15510318,0.2892186,60.263264,27.800856,33.834076,0,10.324173,0,0,82.96138,36.764713,10.885262,0,0,11.166143,5.0075121,0.90502822,0.52609724,0.057968561,0.094971783,0.47390276,0.037003223,252.50955,146.785,16.173656,26.497828,132.22237,10.324173,1.591,-1.589,1.591,-1.589,0.15524827,0.28949025,0.90502822,0.52609724,0.057968561,0.094971783,0.47390276,0.037003223,252.50955,146.785,16.173656,26.497828,132.22237,10.324173,0.15524827,0.28949025,15.879017,7.0507812,3.5045972,11.260098,4.9061251,2.4032407,2.6306405,44.761482,22.416519,8.2105665,2,0,0,1,12,10.885262,0,0,0,189.70193,45.541142,16.965525,4.7838898,0,2.7567475,25.604103,0,10.897642,57.282959,0,121.90268,18.868406,66.652031,8.2711802,19.014692,19.399862,25.604103,10.897642,16.043571,143.59592,2.7567475,66.652031,58.869999,0.72599471,279.00739,390.26044,3.178,1.4717901,-155.03059,-1045.2882,5.7182498,-8.3475304,8.3475304,-0.34979999,28.143227,5.0539684,-3.5507443,17.906122,0.042585008,-4.5219398,0.080647051,1.7567285,0.13813898,3.3031743,21.456867,1.0628085,-155.49219,-1035.8962,-37.412258,-8.4470396,8.4470396,-0.44652,1.0409567,3469.1919,3.4992113,1.2172847,-143.80414,-1025.8071,-8.8108501,-8.47894,8.47894,-0.45906001,509.18036,317.58676,191.5936,452.7626,56.417767,505.28055,304.4422,125.99317,200.83833,0.62372154,0.37627843,0.88919884,0.11080115,0.99234098,0.59790647,318.60373,1.0008792,0.041958984,3.0529873,2.3607018,0.62537062,283.07812
mol785,Clc1ccc(OCC(=O)Nc2ccc3[nH0]c(sc3c2)SCCCCCC)c(Cl)c1,104.5,20,0.5,1,10,4.0089083,9.3660374,2869,39,15,51,90.947533,1.7832849,22,12,0.2264151,16,53,1,12,0.2264151,36,0,19.187729,12.706742,12.017901,6.5367279,0,469.457,29,0,0,21,2,0,0,2,2,0,2,31,20.639618,14.104083,14.046045,8.048008,0,0.3796615,5.9541965,144,1.3097864,1.9827237,-1.9827237,0.12685855,0.16836381,66.669319,64.452583,14.951293,28.379631,0,12.949531,0,97.092712,104.01551,19.760618,0,0,19.249496,2.6406472,0.9190079,0.56434405,0.050888218,0.08099211,0.43565595,0.030103894,395.32166,242.75899,21.890144,34.839676,187.40234,12.949531,1.985,-1.982,1.985,-1.982,0.12695214,0.16851665,0.9190079,0.56434405,0.050888218,0.08099211,0.43565595,0.030103894,395.32166,242.75899,21.890144,34.839676,187.40234,12.949531,0.12695214,0.16851665,23.658689,12.142772,7.5711999,22.674784,11.619569,7.2366347,9.0852137,65.593445,34.304554,12.630999,2,0,0,1,20,19.249496,0,0,5.6825762,339.24564,47.962582,0,7.1176,10.999887,40.055065,23.862217,38.159824,0,0,0,115.75024,75.473625,183.12071,12.57537,23.862217,27.785418,0,5.2434282,30.65864,181.33273,43.418606,175.12053,51.220001,0.83227134,430.16135,564.06726,7.3990002,4.3205585,-224.73184,-1537.5181,-26.787531,-8.2636099,8.2636099,-0.68230999,57.935848,15.672388,1.2773216,46.93644,0.0024744365,-4.3955665,0.057577949,5.0620174,0.42043626,-9.7950459,45.659115,4.2815356,-226.44254,-1530.0468,-40.503941,-8.8712797,8.8712797,-0.91201001,1.1681094,23156.814,7.0233045,2.683387,-205.72121,-1504.1443,-19.443701,-8.6498203,8.6498203,-0.97724003,788.78564,449.27524,339.51041,741.84912,46.936543,891.81134,672.90961,109.76483,218.90173,0.56957835,0.43042162,0.94049519,0.059504811,1.1306131,0.85309565,471.85733,1.1217611,0.0083787255,7.3226867,1.2506284,0.67028493,418.5
mol786,O=C(OC)CCC(C)C1CCC2C3C(O)C(O)C4CCCCC4(C)C3CCC21C,104.5,14,0.5,1,7,3.4574733,9.4251337,2096,60,0,71,86.058311,1.2120888,42,11,0.14864865,0,74,1,11,0.14864865,73,0,18.900793,17.189871,12.166847,10.833953,1,406.60699,29,0,0,25,0,0,0,0,4,0,0,32,20.974327,17.26722,13.736053,10.888647,0,0.38828552,6,164,1.5549654,2.1708121,-2.1708121,0.12065268,0.17916641,182.98749,31.136787,0,0,20.648346,14.708499,0,60.909191,73.64566,0,0,0,13.566921,18.038837,0.83889347,0.39976883,0.076040871,0.16110654,0.60023117,0.085065678,348.67911,166.16061,31.605757,66.962601,249.48111,35.356846,2.1760001,-2.1730001,2.1760001,-2.1730001,0.12040441,0.17901519,0.83889347,0.39976883,0.076040871,0.16110654,0.60023117,0.085065678,348.67911,166.16061,31.605757,66.962601,249.48111,35.356846,0.12040441,0.17901519,22.203125,8.1647997,3.4565377,21.5051,7.8988214,3.341047,5.8574119,75.213303,48.788692,11.433011,3,0,0,2,24,13.566921,0,0,0,312.13699,17.212255,27.133842,4.5662999,50.770454,7.7454643,47.799404,0,26.464777,35.383869,0,0,188.68405,99.978043,11.30276,34.862103,50.770454,26.464777,12.937299,0,188.68405,7.7454643,135.36191,66.760002,0.68002915,415.64172,597.92584,5.178,2.6642427,-219.61559,-2089.9299,-243.14819,-10.19735,10.19735,1.17171,130.59344,31.86237,-2.7016289,59.151932,0.010591033,-1.1340083,0.7155081,14.328886,1.7429299,24.524153,61.853561,2.6604724,-220.34982,-2056.2344,-158.33257,-10.70913,10.70913,0.94481999,0.5944711,7699.4878,4.3515453,3.1436174,-207.60455,-2072.1228,-226.20387,-10.33188,10.33188,1.04488,657.26019,521.88196,135.37825,553.112,104.14819,1135.6151,294.17694,386.50372,841.43823,0.79402643,0.2059736,0.84154195,0.15845808,1.7278014,0.44758064,443.75922,0.94213992,0.1361277,3.8529308,1.9135171,1.4215577,431.57812
mol787,Oc1ccccc1C(O)c1ccc(C)cc1,104.5,9,0.44444445,0.80000001,5,2.891026,7.6945806,441,23,12,30,38.60078,1.2866926,14,5,0.16129032,12,31,0,5,0.16129032,19,0,9.09058,8.1961527,5.2078733,4.7260675,0,214.26399,16,0,0,14,0,0,0,0,2,0,0,17,11.543606,9.5436058,7.6815405,6.5268402,0,0.56510133,5.0874629,80,1.8912673,1.2802675,-1.2802675,0.16975065,0.29872185,15.004698,46.846992,4.9049287,0,20.648346,0,0,33.211121,87.992867,0,0,0,0,15.535081,0.83857065,0.61005002,0.069308475,0.16142935,0.38995001,0.092120878,187.9606,136.73907,15.535081,36.183426,87.404968,20.648346,1.2819999,-1.279,1.2819999,-1.279,0.16926678,0.29867083,0.83857065,0.61005002,0.069308475,0.16142935,0.38995001,0.092120878,187.9606,136.73907,15.535081,36.183426,87.404968,20.648346,0.16926678,0.29867083,12.456747,5.5576558,3.0297265,9.0254297,3.931736,2.1050906,2.2178504,35.579102,15.304898,6.4389062,2,0,0,2,13,0,0,0,0,170.96054,8.458519,27.133842,2.87782,50.770454,0,0,0,9.5567245,0,0,141.14548,6.4686494,38.569443,6.34586,0,50.770454,0,21.268803,0,141.14548,0,33.326015,40.459999,0.69173962,224.14403,309.74661,3.2809999,1.6855367,-113.86672,-680.53101,-48.988811,-9.0089197,9.0089197,0.2753,43.312763,1.6362584,0.11883964,35.465656,0.018395843,-2.3307481,0.22013326,3.8307924,0.23793328,2.1415246,35.346817,1.4526007,-114.13719,-675.66046,-48.388142,-8.8522701,8.8522701,0.03531,0.32614568,1948.5383,3.0156426,1.7058045,-106.73965,-668.43536,-46.339931,-9.0717201,9.0717201,0.15823001,437.55865,266.40598,171.15268,365.20773,72.350914,341.53244,218.90428,95.253288,122.62817,0.60884631,0.39115369,0.83464867,0.16535135,0.78054094,0.50028557,252.1709,0.956469,0.16176152,2.9571648,1.4484152,1.1893594,224.01562
mol790,O=C(OC(C)c1cccc(c1)C(OC(=O)Nc1ccccc1)C)Nc1ccccc1.c1ccccc1,104.5,18,0.83333331,5,3,3.8957655,9.522315,2980,44,24,66,94.516579,1.4320693,30,12,0.17647059,24,68,2,12,0.17647059,42,0,20.3347,17.701706,11.662686,9.3747854,0,482.57999,36,0,0,30,0,0,0,2,4,0,0,38,25.589365,20.760939,17.508039,13.087354,0,0.32203031,6.2479277,172,2.4478261e-08,2.8744309,-2.8744309,0.12719154,0.10507283,38.991417,103.64835,0,17.238026,0,0,38.399021,90.932053,196.07846,0,0,27.133842,5.0075121,0.27378201,0.86321455,0.61700624,0.06261345,0.13678543,0.38299376,0.07417199,446.88831,319.42566,32.415134,70.814156,198.27681,38.399021,2.8800001,-2.875,2.8800001,-2.875,0.12708333,0.10504348,0.86321455,0.61700624,0.06261345,0.13678543,0.38299376,0.07417199,446.88831,319.42566,32.415134,70.814156,198.27681,38.399021,0.12708333,0.10504348,30.540167,17.560764,12.164541,21.87257,12.447898,8.5606508,7.5629869,78.211792,39.864208,14.421865,2,0,0,2,26,27.133842,0,0,11.365152,396.32092,56.805637,0,8.1836004,0,50.654774,21.999775,0,6.37115,0,0,352.86368,12.937299,119.88995,14.30274,69.724205,0,0,19.308449,41.534996,352.86368,14.633273,66.652031,76.660004,0.69886726,517.70245,690.5174,7.5650001,2.354651,-257.94281,-2048.2966,-58.004471,-8.8838396,8.8838396,-0.0020300001,82.54818,12.46494,-10.704063,62.460876,0.0076410072,-0.42567208,0.38538554,7.0510445,4.7672496,0.17829393,73.16494,1.7820407,-258.49942,-2030.8802,-48.618912,-8.84484,8.84484,-0.17964999,0.14564127,26404.037,7.3969131,2.3568006,-239.14439,-2016.3538,-66.848839,-8.8255501,8.8255501,-0.09663,914.88208,535.24982,379.63223,848.44287,66.439186,1541.5195,1091.4426,155.61761,450.07687,0.5850479,0.4149521,0.92737949,0.072620489,1.684938,1.1929872,564.74506,0.97685164,0.029524852,7.4651752,1.4499187,1.2827259,494.01562
mol791,O=C1OC(C)(Cc2ccccc12)C(=O)C,104.6,7,0.42857143,0.75,4,2.5574682,7.5415974,330,25,6,27,37.587975,1.3921472,12,3,0.10714286,6,28,2,3,0.10714286,20,0,8.7412529,7.5165076,4.8509536,4.0344572,1,204.22499,15,0,0,12,0,0,0,0,3,0,0,16,11.052042,8.3449354,7.0274925,5.1109905,0,0.59002918,5,80,2.1239467,1.1421219,-1.1421219,0.25827345,0.26011866,45.03294,17.061544,0,8.458519,0,14.708499,0,51.958797,36.764713,0,0,0,29.637598,0,0.78221428,0.58127683,0.14555161,0.21778572,0.41872317,0.072234116,159.27652,118.36111,29.637598,44.346096,85.261505,14.708499,1.1440001,-1.142,1.1440001,-1.142,0.25786713,0.26007006,0.78221428,0.58127683,0.14555161,0.21778572,0.41872317,0.072234116,159.27652,118.36111,29.637598,44.346096,85.261505,14.708499,0.25786713,0.26007006,11.484375,4.1076388,2.0978148,8.4733639,2.9583471,1.4811021,1.6711434,31.527515,16.950483,5.6323328,2,0,0,0,10,27.133842,0,0,0,142.27646,25.670774,0,1.74717,0,13.433075,34.862103,0,30.233366,18.868406,0,70.572739,0,66.652031,5.4647498,58.724319,0,0,6.37115,0,89.441139,13.433075,66.652031,43.369999,0.74380487,203.6226,274.56796,1.962,6.6295652,-115.45691,-670.19537,-89.395287,-10.01299,10.01299,-0.54256999,44.914448,9.5047426,1.3042185,29.446007,0.054366149,-2.7420475,0.55176216,3.0437598,0.14566332,2.3138115,28.141788,6.1909661,-115.78354,-665.16534,-86.84565,-9.9326,9.9326,-0.71500999,1.1755924,1299.5588,2.5225718,6.2115765,-107.87994,-657.48077,-99.780937,-10.10047,10.10047,-0.62589997,390.19504,217.83656,172.35847,310.53482,79.660217,249.20503,196.83337,45.478088,52.371651,0.55827612,0.44172391,0.79584509,0.20415488,0.63866788,0.50444871,220.05978,1.0277896,0.22004552,2.3369448,1.4286832,1.0962377,198.70312
mol798,O=C(Nc1ccc(C)cc1)CC(C)c1ccc(C)cc1,105,13,0.46153846,0.85714287,7,3.4118013,8.3086176,937,26,12,41,52.362316,1.2771297,21,8,0.19047619,12,42,1,8,0.19047619,29,0,12.311507,11.403259,6.9746857,6.2705617,0,267.37198,20,0,0,18,0,0,0,1,1,0,0,21,14.53517,12.828063,9.5417137,8.1478672,0,0.48464775,5.3923173,98,1.6726017,1.314557,-1.314557,0.17176957,0.24808556,66.585495,34.123089,0,8.6190128,12.949531,0,0,64.213699,96.694183,0,0,0,13.566921,0.13689101,0.9102245,0.58813834,0.04615806,0.089775503,0.41186169,0.043617442,270.23547,174.61169,13.703812,26.653343,122.27713,12.949531,1.319,-1.3150001,1.319,-1.3150001,0.17134193,0.24790874,0.9102245,0.58813834,0.04615806,0.089775503,0.41186169,0.043617442,270.23547,174.61169,13.703812,26.653343,122.27713,12.949531,0.17134193,0.24790874,16.371881,7.8520408,5.3789062,12.084268,5.695106,3.8515272,3.4410594,47.584652,24.575348,8.3966656,1,0,0,1,16,13.566921,0,0,5.6825762,239.33595,19.649082,0,4.43574,0,23.269535,23.862217,0,9.5567245,0,4.4107962,141.14548,18.868406,102.73479,8.4019699,23.862217,0,0,13.967521,20.767498,160.01389,5.2587838,99.978043,29.1,0.65550852,296.88882,407.88483,4.0009999,3.1078749,-135.35533,-906.10535,-12.54474,-8.5753002,8.5753002,0.30871999,51.994987,4.9642282,-2.8453352,41.25206,0.038492769,-1.9752868,0.42895132,4.5082541,0.13503838,0.80299842,44.097397,2.8985765,-135.6369,-898.94135,-1.76213,-8.6317301,8.6317301,-0.026690001,0.49139795,5321.103,4.4611092,2.9933074,-126.30682,-889.9046,-12.08476,-8.5657997,8.5657997,0.18199,566.03577,352.14789,213.88791,539.24017,26.795631,464.48306,281.2626,138.25996,183.22044,0.62213004,0.37786993,0.95266092,0.047339112,0.82058954,0.49689898,330.35681,0.91585356,0.046860814,4.661983,1.3396616,1.0091962,291.9375
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mol810,O=C1C(=CC(=O)O)C2CCC1(C)C2(C)C,106,6,0.5,1,3,2.4629424,7.5438204,319,27,0,31,41.805649,1.3485693,16,5,0.15625,0,32,3,6,0.1875,29,0,9.3326244,8.0689144,5.2983575,4.666502,1,208.25699,15,0,0,12,0,0,0,0,3,0,0,16,11.430721,8.4307213,6.8043661,5.0723152,0,0.59002918,5,86,2.269922,1.154516,-1.154516,0.2463237,0.28403386,74.178848,4.2653861,0,8.458519,10.324173,14.708499,0,17.402626,56.243034,0,0,0,27.133842,7.7675405,0.72816861,0.49231598,0.1582955,0.27183139,0.50768399,0.11353589,160.54842,108.54704,34.901382,59.934055,111.93542,25.032671,1.159,-1.155,1.159,-1.155,0.24503882,0.28398269,0.72816861,0.49231598,0.1582955,0.27183139,0.50768399,0.11353589,160.54842,108.54704,34.901382,59.934055,111.93542,25.032671,0.24503882,0.28398269,11.484375,3.2455418,1.3254437,9.5367451,2.6564717,1.072103,1.6889396,34.194687,19.407312,5.5921459,3,0,0,2,10,13.566921,0,0,0,140.06792,23.167019,27.133842,2.0225999,0,13.433075,47.724434,25.385227,4.4107962,3.185575,0,17.643185,37.736813,99.978043,5.5337801,47.724434,0,29.796022,3.185575,0,55.379993,13.433075,99.978043,54.369999,0.73270023,220.48247,284.23221,1.5369999,5.3348885,-117.85072,-722.68317,-102.76671,-10.59461,10.59461,-0.81015003,315.39105,219.16684,-2.1720717,46.236759,0.2475742,-6.142827,-5.7699203,44.132416,0.24113134,12.34305,48.215702,5.3001671,-118.17438,-712.74347,-51.604099,-10.55777,10.55777,-0.86783999,0.79702353,1390.7279,2.5841713,5.8836412,-110.44334,-700.35004,-48.653339,-9.57827,9.57827,-1.27069,393.95593,242.18755,151.76839,281.90363,112.05232,280.69537,175.29248,90.419159,105.40288,0.61475796,0.38524204,0.71557146,0.28442857,0.71250445,0.44495454,234.10252,1.0095015,0.43555465,1.9724513,1.4467413,1.3017502,206.29688
mol811,Ic1cccc2cccc(I)c12,106,5,0.40000001,0.66666669,3,2.1909285,6.8967738,175,18,10,18,24.329594,1.3516442,6,0,0,11,19,0,0,0,8,0,10.535028,5.4641018,5.7734966,3.2380338,0,379.966,12,0,0,10,0,0,2,0,0,0,0,13,8.552042,6.5520415,5.7876935,4.6329932,0,0.68129086,4.7004399,62,2.1037726,0.42641097,-0.42641097,0.14728905,0.14114825,8.2887278,25.592316,0,0,0,0,0,120.69837,49.019615,0,0,0,0,0,1,0.83358938,0,0,0.16641062,0,203.59903,169.71799,0,0,33.881042,0,0.426,-0.426,0.426,-0.426,0.14788732,0.14084508,1,0.83358938,0,0,0.16641062,0,203.59903,169.71799,0,0,33.881042,0,0.14788732,0.14084508,8.5917158,3.3950617,1.5625,10.592138,4.2682672,1.9945757,3.7675064,32.300758,13.739242,6.9581895,0,0,0,0,12,0,0,0,0,199.32826,0,0,4.5915999,0,0,0,0,0,0,0,114.32432,0,113.56402,7.0981998,0,0,0,0,8.4652147,105.85911,0,113.56402,0,1.4283458,203.59903,266.01822,5.5040002,2.5095365,-89.188286,-414.31577,78.456131,-8.9084902,8.9084902,-0.85654998,51.666794,10.116355,0.40883091,33.898537,7.1377013e-05,-0.39751595,0.46252269,7.1885862,0.0067942264,0.00072159711,33.489704,2.8747911,-88.659729,-413.63174,68.405853,-8.8954897,8.8954897,-0.99093997,0.377534,2441.825,2.5350404,1.0434678,-80.358475,-403.96616,95.2173,-8.1526699,8.1526699,-0.74493003,386.20334,121.15106,265.05228,386.20334,0,51.610352,112.91227,143.90123,61.301922,0.31369761,0.68630242,1,0,0.13363518,0.29236484,211.24165,1.8494048,1.3037226e-06,2.188221,1.7101064,0.0024985254,205.45312
mol815,Fc1cccc(NN=C2C(=O)N(N=C2C(F)(F)F)c2ccccc2)c1,106,12,0.5,1,6,3.3557611,9.008275,1506,38,12,35,66.305626,1.8944464,10,4,0.10810811,12,37,3,5,0.13513513,22,0,12.457899,8.6961527,7.010138,4.4820509,0,350.27499,25,0,0,16,0,4,0,4,1,0,0,27,18.026733,10.328063,11.859192,6.4048314,0,0.42433795,5.7548876,132,1.6393173,2.0686526,-2.0686526,0.21181214,0.12732719,6.6995511,45.088024,9.0208454,22.018116,0,0,21.995033,61.274521,49.019615,0,58.44334,11.908636,13.566921,0,0.84125388,0.64946675,0.085192673,0.15874614,0.35053325,0.073553473,251.56401,194.21303,25.475557,47.470589,104.82157,21.995033,2.069,-2.0669999,2.069,-2.0669999,0.21169648,0.12723754,0.84125388,0.64946675,0.085192673,0.15874614,0.35053325,0.073553473,251.56401,194.21303,25.475557,47.470589,104.82157,21.995033,0.21169648,0.12723754,19.753086,8.3471403,4.8379841,13.887371,5.774837,3.306814,3.2078922,42.257931,19.34207,8.2203426,3,0,0,1,15,32.409,0,0,9.4210396,207.97734,39.747734,0,3.8299999,3.0017917,36.420025,23.862217,0,0,33.326015,0,167.90968,0,65.353951,8.5522699,23.862217,93.166466,10.761308,0,32.522743,158.78867,10.772279,0,57.060001,0.89155269,299.03461,392.88199,4.02176,1.8592869,-228.58678,-1374.7786,-65.037109,-9.0419397,9.0419397,-1.52695,78.109726,26.352184,1.6779807,41.563915,0.00052155985,-4.5161958,0.07444381,4.0879459,0.71691597,6.0307126,39.885937,1.8407884,-227.77812,-1369.1162,-95.498093,-9.0770502,9.0770502,-1.6510201,0.35683128,6081.8584,4.1669049,2.3341458,-206.01776,-1327.2014,-92.178993,-9.0068502,9.0068502,-1.74376,554.5849,228.93059,325.65433,481.86374,72.721176,473.65738,673.1275,96.723747,199.47012,0.41279626,0.58720374,0.86887276,0.13112721,0.85407549,1.2137501,314.08182,1.201565,0.0040555932,4.1123147,1.9503884,0.26188675,291.51562
mol818,s1c2ccccc2[nH0]c1C(C#N)=Cc1ccccc1,106,10,0.5,1,5,3.1185942,8.1921778,727,26,15,29,41.662167,1.4366264,10,3,0.096774191,16,31,1,4,0.12903225,13,1,10.892674,8.7735023,6.7109494,4.8153839,0,262.336,19,0,0,16,0,0,0,2,0,0,1,21,13.07914,10.664926,9.3645048,7.0244045,0,0.51875818,5.3923173,98,1.5412433,1.0715977,-1.0715977,0.17401545,0.24106823,8.6756124,51.561951,20.299505,19.760618,0,0,0,30.902948,98.03923,0,17.742489,0,5.6825762,0,0.97750944,0.60304075,0.022490561,0.022490561,0.39695928,0,246.98236,152.36725,5.6825762,5.6825762,100.29769,0,1.071,-1.073,1.071,-1.073,0.17366947,0.24044734,0.97750944,0.60304075,0.022490561,0.022490561,0.39695928,0,246.98236,152.36725,5.6825762,5.6825762,100.29769,0,0.17366947,0.24044734,13.959184,6.6352043,3.3659606,9.421875,4.3706751,2.1751163,2.167366,39.927929,15.19207,8.0221462,2,0,0,0,15,23.425066,0,0,0,206.74675,15.375164,0,4.3604841,0,16.78553,0,47.661102,4.115149,0,0,164.86417,17.643185,31.277687,7.9545999,0,47.844887,0,20.716896,6.0755024,158.78867,17.643185,31.277687,36.68,0.73981142,252.66493,354.59848,4.21,3.422785,-121.05931,-763.62872,131.50285,-9.0272703,9.0272703,-0.87770998,48.944481,5.7024412,0.57229137,30.745953,0.010729608,-1.5359647,-0.8264786,3.3838563,0.15266246,9.9279804,30.173662,3.7014909,-122.59868,-763.50586,111.98947,-9.25142,9.25142,-0.93335998,0.47376907,2667.5417,3.1887956,4.0872869,-110.88262,-742.58496,136.32556,-9.3376303,9.3376303,-1.12193,485.97638,270.78925,215.18712,478.69217,7.2842083,290.01529,230.89577,55.602146,59.119522,0.55720663,0.44279337,0.98501116,0.014988812,0.59676832,0.47511727,278.17719,1.0278239,0.1570318,2.8481874,1.9219973,1.1286581,255.23438
mol820,FC(F)(F)C(C(=O)NCCC)C(F)(F)F,106,7,0.42857143,0.75,4,2.6483343,7.5385718,360,20,0,24,46.348515,1.9311881,9,7,0.30434781,0,23,1,7,0.30434781,22,0,7.6675987,4.4915638,4.0147033,2.0731323,0,237.14299,15,0,0,7,0,6,0,1,1,0,0,14,12.276021,4.5689139,6.6033888,2.1177905,0,0.54200274,4.8073549,70,4.6619005,1.7467304,-1.7467304,0.23448949,0.20336743,43.050026,4.2653861,0,8.6190128,12.949531,0,18.091003,8.701313,18.747677,0,71.451813,0,13.566921,0.13689101,0.77580696,0.5642091,0.068663396,0.22419301,0.4357909,0.15552962,154.83524,112.60461,13.703812,44.744347,86.97496,31.040535,1.749,-1.749,1.749,-1.749,0.23441967,0.20297313,0.77580696,0.5642091,0.068663396,0.22419301,0.4357909,0.15552962,154.83524,112.60461,13.703812,44.744347,86.97496,31.040535,0.23441967,0.20297313,15,5.3650794,5.04,13.04001,4.6139617,4.2962761,4.0110741,23.565138,18.674864,4.0204377,1,0,0,1,12,13.566921,0,0,5.6825762,157.26781,12.949531,0,2.2534001,18.01075,20.777815,23.862217,18.439579,4.4107962,0,0,0,18.868406,123.08669,3.89007,23.862217,89.760681,37.940578,0,0,18.868406,23.698362,33.326015,29.1,1.0719794,199.57957,221.21974,1.84252,4.8093562,-193.43912,-901.24792,-361.75473,-10.65621,10.65621,0.068920001,7.2429376,3.5980306,-8.2851915,1.8488268,0.020742437,-4.1981969,-0.1486214,0.48674437,0.99891132,1.4372152,10.134018,4.8474588,-192.11917,-889.58203,-336.24066,-11.07931,11.07931,-0.248,0.72966737,1804.089,2.7581878,4.7688422,-176.44165,-860.24158,-366.38574,-10.3746,10.3746,-0.28446001,381.3819,167.18759,214.19431,353.15704,28.224852,292.4111,374.62585,47.006718,82.214752,0.43837318,0.56162685,0.9259932,0.074006796,0.76671469,0.98228532,206.34087,1.4450301,0.083960183,2.7447283,1.1426312,0.79530925,164.10938
mol821,O=C(OC1CC(C)CCC1C(C)C)OC1CC(C)CCC1C(C)C,106,10,0.5,1,5,3.281528,8.8883543,1389,36,0,62,72.745369,1.1733124,38,12,0.19047619,0,63,1,12,0.19047619,62,0,16.586187,15.361443,10.147199,9.0634212,0,338.53198,24,0,0,21,0,0,0,0,3,0,0,25,17.853006,15.438793,11.273765,9.0634212,0,0.42571631,5.643856,120,1.930828,1.6109917,-1.6109917,0.25267625,0.17910518,153.55389,18.34063,0,0,0,0,20.958479,34.805252,129.88869,0,0,13.566921,5.0075121,0,0.89489323,0.48725861,0.049384147,0.10510679,0.51274139,0.055722646,336.58847,183.26837,18.574432,39.532913,192.85301,20.958479,1.609,-1.612,1.609,-1.612,0.25295216,0.1792804,0.89489323,0.48725861,0.049384147,0.10510679,0.51274139,0.055722646,336.58847,183.26837,18.574432,39.532913,192.85301,20.958479,0.25295216,0.1792804,20.313601,9.087347,5.7619047,19.539797,8.7258797,5.5257502,7.1042466,64.704132,46.331867,9.8776302,1,0,0,0,20,13.566921,0,0,0,301.46994,25.965992,0,6.0612001,0,9.8033171,34.937073,0,26.464777,0,0,0,113.21043,223.8183,9.7827997,45.861992,0,26.464777,12.937299,0,113.21043,9.8033171,199.95609,35.529999,0.64900333,376.12137,521.61823,7.461,0.68657774,-181.13083,-1567.1753,-213.81706,-10.76903,10.76903,1.14785,55.34494,11.216385,-2.1624389,39.058243,0.00034339263,2.6619627,0.31001347,7.0900455,0.29750571,-2.3300872,41.22068,0.75584787,-181.80481,-1541.921,-155.51344,-11.36653,11.36653,1.24119,0.17050195,5337.5063,3.9707208,0.89199442,-171.64883,-1548.4049,-195.20857,-10.96875,10.96875,1.25764,652.14441,508.76636,143.37804,633.26117,18.883194,818.60504,231.1254,365.38831,587.47961,0.78014374,0.21985629,0.97104448,0.028955542,1.2552513,0.35440832,425.40228,0.88766176,0.17332383,3.6872284,2.0891693,1.5350735,381.375
mol824,[P+]([O-])(Oc1ccccc1)(Oc1ccccc1)C(NC(=O)COCCN1C(=O)c2ccccc2C1=O)C,106.5,17,0.47058824,0.8888889,9,3.9601452,10.035685,4654,56,18,61,101.81566,1.6691091,25,13,0.203125,18,64,3,13,0.203125,43,0,20.428167,15.281574,12.897473,7.5796213,0,508.46698,36,0,0,26,0,0,0,2,7,1,0,39,25.545395,17.639618,17.370829,10.435088,0,0.3281796,6.2854023,186,1.2335687,3.3147106,-3.3147106,0.097490132,0.11120577,31.543835,134.78546,19.216679,13.285486,0,38.848595,13.666999,73.529427,98.03923,0,0,15.729136,50.032707,2.6406472,0.75389051,0.48842308,0.13922238,0.24610952,0.51157695,0.10688713,370.40012,239.97115,68.402489,120.91808,251.34705,52.515591,3.319,-3.3210001,3.319,-3.3210001,0.09731847,0.11111111,0.75389051,0.48842308,0.13922238,0.24610952,0.51157695,0.10688713,370.40012,239.97115,68.402489,120.91808,251.34705,52.515591,0.09731847,0.11111111,28.994083,13.875172,7.785306,22.849909,10.856087,6.0605006,6.8905721,73.873825,47.030174,13.759757,5,0,0,1,21,58.933655,0,0,5.6825762,327.78098,78.764572,0,3.0423,54.287777,18.900665,36.014908,60.292095,54.095581,0,0,247.00458,0,58.612343,13.12927,105.0203,16.967575,18.01075,18.010811,0,247.00458,76.068443,48.125488,111.24,0.78702456,491.31821,646.06244,3.1259999,4.231195,-280.00967,-2325.6392,-202.96445,-9.2367096,9.2367096,-0.97398001,78.962395,27.304504,-2.5883286,46.798088,0.026824629,-6.9936943,-1.4595325,4.7521524,1.3033576,1.5403587,49.386414,4.8146043,-281.95654,-2304.0239,-182.7769,-8.8999796,8.8999796,-1.4035701,0.79709244,15725.31,5.5611963,3.4825654,-258.76123,-2272.0146,-217.84119,-8.9575596,8.9575596,-1.03237,805.95947,505.54398,300.4155,676.57709,129.38239,1677.9004,997.67987,205.12846,680.22052,0.62725729,0.37274268,0.83946788,0.16053212,2.081867,1.2378784,519.8689,1.0927063,0.093316779,5.3633928,1.8041501,1.6383982,465.32812
mol826,Brc1ccc(cc1)C(O)c1cc(C)ccc1O,106.5,9,0.44444445,0.80000001,5,2.9390025,7.8760657,518,25,12,30,43.798031,1.4599345,13,5,0.16129032,12,31,0,5,0.16129032,19,0,10.97719,8.1188021,6.1005378,4.6367512,0,293.16,17,0,1,14,0,0,0,0,2,0,0,18,12.413849,9.4138489,8.075387,6.3433366,0,0.54234898,5.1699252,86,1.9236033,1.2389222,-1.2389222,0.17541555,0.3086907,17.256905,42.581608,4.9049287,0,20.648346,0,0,59.92947,92.644463,0,0,0,0,15.535081,0.85726506,0.66314983,0.061282177,0.14273496,0.33685017,0.081452779,217.31737,168.10901,15.535081,36.183426,85.391785,20.648346,1.24,-1.237,1.24,-1.237,0.175,0.30881163,0.85726506,0.66314983,0.061282177,0.14273496,0.33685017,0.081452779,217.31737,168.10901,15.535081,36.183426,85.391785,20.648346,0.175,0.30881163,13.432098,5.7600002,3.2632675,11.595403,4.9235811,2.7675707,3.3582885,37.962311,15.501691,7.1845789,2,0,0,2,14,0,0,0,0,201.02911,8.458519,27.133842,3.7136199,50.770454,0,0,0,9.5567245,0,0,126.5574,6.4686494,84.523537,7.1882601,0,50.770454,0,21.268803,3.0551045,123.50229,0,79.280106,40.459999,0.86545742,253.50079,338.73416,4.1160002,1.5622048,-128.59319,-754.0329,-43.9874,-8.9215002,8.9215002,-0.07598,44.039684,1.679165,-0.1125884,36.102634,0.018487889,-2.6651611,0.23106532,3.8728037,0.21964256,2.1355262,36.215221,1.4825532,-128.6013,-749.52863,-45.527519,-8.8747501,8.8747501,-0.24214,0.31213963,3851.0239,3.624397,1.267789,-121.39793,-742.7088,-38.560421,-8.9688501,8.9688501,-0.11852,470.74719,238.37733,232.36984,399.18393,71.563263,295.58789,287.4415,6.0074973,8.1464062,0.5063808,0.4936192,0.84797943,0.15202057,0.62791222,0.61060691,278.08521,1.1620364,0.1589482,2.820533,1.6299661,1.1244988,252.28125
mol827,O=C(OC)C1=NNC(C)=C1,106.5,6,0.5,1,3,2.3319473,6.3110805,120,10,0,17,30.325609,1.7838594,7,4,0.23529412,0,17,3,4,0.23529412,14,0,5.7882738,4.0773501,2.7910604,1.3273503,0,139.134,10,0,0,6,0,0,0,2,2,0,0,10,7.5604777,4.4391575,4.736382,1.7271802,0,0.72192812,4.321928,46,2.3354018,1.0954164,-1.0954164,0.28616503,0.28626409,37.793816,17.061544,6.6995511,15.318564,0,0,14.708499,31.002581,0,0,9.4210396,0,17.442276,2.503756,0.77193707,0.39729521,0.13126567,0.22806291,0.60270482,0.09679725,117.2971,60.369652,19.946032,34.65453,91.58197,14.708499,0.98799998,-0.98900002,0.98799998,-0.98900002,0.31680161,0.31749243,0.79744095,0.39729521,0.1057618,0.20255904,0.60270482,0.09679725,121.17245,60.369652,16.070677,30.779177,91.58197,14.708499,0.31680161,0.31749243,8.1000004,3.4082839,1.9911112,5.697825,2.2910638,1.2890133,1.305408,19.031551,11.846449,3.5686612,3,0,0,0,4,32.409,0,0,0,87.574928,23.911806,0,1.06099,0,7.7454643,34.862103,3.9819686,0,71.466629,0,17.643185,0,33.326015,3.3872001,34.862103,33.326015,3.9819686,2.7567475,0,17.643185,7.7454643,68.709885,38.66,0.78979695,151.95163,177.44055,1.283,3.2199347,-83.098778,-353.7851,14.28191,-10.917,10.00599,-6.3736701,26.348951,18.989901,1.2438077,6.4447565,0.023082647,-1.8576914,-0.59949237,0.4967491,1.1279839,0.99395382,5.2009487,3.1009943,-83.400955,-353.26855,-18.82868,-10.90697,10.24874,-6.4849901,0.46415368,790.37854,2.3834219,3.0925369,-74.939209,-342.61563,-2.2085199,-10.5808,9.9840298,-6.4191699,326.19073,199.68619,126.50453,279.41678,46.77393,188.50377,119.42028,73.181656,69.083481,0.61217618,0.38782382,0.85660559,0.14339443,0.57789433,0.36610568,161.41554,1.0570484,0.036245551,2.8656235,0.88129979,0.54556495,131.625
mol828,[nH0]1[nH0]([nH0]c2ccccc12)c1ccccc1,106.5,8,0.5,1,4,2.7873948,7.4974613,361,20,15,24,33.735336,1.4056391,9,1,0.03846154,16,26,0,1,0.03846154,10,0,8.0377932,6.6961522,4.8088541,3.7380338,0,195.22499,15,0,0,12,0,0,0,3,0,0,0,17,10.087576,8.0960121,7.432653,5.4663267,0,0.61261392,5.0874629,80,1.6024491,0.87741625,-0.87741625,0.12898675,0.17002484,0,45.088024,13.399102,0,0,0,0,49.019615,61.274521,19.941669,0,0,0,0,1,0.69009,0,0,0.30991003,0,188.72293,130.23581,0,0,58.487129,0,0.87800002,-0.87900001,0.87800002,-0.87900001,0.1287016,0.16951081,1,0.69009,0,0,0.30991003,0,188.72293,130.23581,0,0,58.487129,0,0.1287016,0.16951081,10.173011,4.47259,2.0978148,6.3676848,2.6941707,1.2240962,1.1437087,30.421137,11.818863,5.9329162,2,0,0,0,9,18.842079,0,0,0,142.27646,21.198244,0,2.4205,0,34.980064,0,0,0,0,0,165.83368,0,0,5.8864999,0,34.980064,0,0,7.0450215,158.78867,0,0,30.709999,0.72030222,188.72293,271.03204,2.6760001,0.7321496,-98.725861,-551.36121,158.22572,-9.0680399,9.0680399,-0.90039003,46.122726,12.140571,0.20194997,30.822548,0.00012844079,-1.3089434,-0.5700056,3.729068,0.054578014,0.00041770344,30.620598,0.60156214,-98.880745,-551.5722,105.41761,-9.01546,9.01546,-0.88985002,0.25064078,1794.2007,3.0315714,1.5883986,-88.629837,-534.64148,123.63429,-9.0776196,9.0776196,-1.15212,407.13309,206.95802,200.17508,407.13309,0,181.70914,175.95389,6.782949,5.7552543,0.50833017,0.49166986,1,0,0.44631386,0.43217781,214.17279,0.95217192,7.5165751e-08,3.3009868,1.4379712,0.00090501085,205.03125
mol834,FC(F)(F)C(C(=O)Nc1[nH0]c(C)ccc1)C(F)(F)F,107,8,0.5,1,4,2.9299452,8.2186832,694,27,6,27,53.652908,1.9871447,8,6,0.22222222,6,27,1,6,0.22222222,20,0,9.4326496,5.809401,4.8952737,2.6100423,0,286.17499,19,0,0,10,0,6,0,2,1,0,0,19,14.844935,6.4307213,8.5148735,3.3045304,0,0.48546076,5.2479277,96,2.7051032,1.9729303,-1.9729303,0.2076111,0.15726224,19.495708,17.061544,11.190562,8.6190128,12.949531,0,18.091003,43.257484,12.254904,0,71.451813,5.6825762,13.566921,0.13689101,0.7842772,0.62607747,0.082933597,0.21572281,0.37392253,0.13278921,183.33104,146.35059,19.386389,50.426922,87.407364,31.040535,1.974,-1.976,1.974,-1.976,0.2077001,0.15688258,0.7842772,0.62607747,0.082933597,0.21572281,0.37392253,0.13278921,183.33104,146.35059,19.386389,50.426922,87.407364,31.040535,0.2077001,0.15688258,17.052631,6.1854935,5.1199999,13.26151,4.7378135,3.8753278,3.3068717,29.278343,18.901655,5.4071002,2,0,0,1,13,19.249496,0,0,5.6825762,168.5853,30.839645,0,3.06932,0,55.574097,23.862217,0,7.1675434,0,0,52.929554,0,125.41461,5.3203702,23.862217,106.54621,19.929829,2.7567475,20.338671,52.929554,5.2587838,33.326015,41.990002,1.0284457,233.75795,278.25967,1.97352,4.1313119,-218.41568,-1123.8982,-307.47208,-9.4237099,9.4237099,-0.51372999,30.070208,8.5335417,-12.678552,11.412662,0.0025256723,-7.0479398,-0.024717398,1.1752716,1.3004885,8.9709234,24.091213,4.3074379,-217.06575,-1112.7369,-295.89246,-9.4951096,9.4951096,-0.69726002,0.7071569,3105.7395,3.2943268,4.2991447,-198.1857,-1076.3136,-328.55078,-9.4398899,9.4398899,-0.67855,434.13116,168.55446,265.57669,396.9599,37.171261,332.7265,524.77954,97.02224,192.05305,0.388257,0.61174303,0.91437781,0.085622191,0.76641929,1.2088041,242.42851,1.4280857,0.054093264,3.2097425,1.4207582,0.74652058,200.39062
mol835,O=C(OC)NCCc1ccccc1NC(=O)C,107,10,0.5,1,5,3.1531155,7.8570614,590,20,6,33,52.690567,1.5966839,16,9,0.27272728,6,33,2,9,0.27272728,25,0,9.9483595,7.7236147,5.3050776,3.1809037,0,236.271,17,0,0,12,0,0,0,2,3,0,0,17,12.673362,8.552042,8.130229,4.1354284,0,0.52255934,5.0874629,76,2.2822356,1.7173526,-1.7173526,0.20988068,0.19314198,93.494911,29.857702,0,17.238026,12.949531,0,19.199511,23.164757,36.764713,0,0,13.566921,13.566921,2.7775381,0.76365185,0.34214589,0.11391316,0.23634815,0.65785414,0.12243498,200.52011,89.840851,29.911381,62.060421,172.73969,32.14904,1.717,-1.717,1.717,-1.717,0.20966803,0.19336051,0.76365185,0.34214589,0.11391316,0.23634815,0.65785414,0.12243498,200.52011,89.840851,29.911381,62.060421,172.73969,32.14904,0.20966803,0.19336051,15.058824,8.1632652,5.9281664,11.552552,6.1498284,4.4015985,4.1791892,36.394688,22.643312,6.5467381,2,0,0,2,9,27.133842,0,0,11.365152,166.6174,41.352348,0,1.54347,18.01075,30.58617,34.862103,18.439579,3.185575,54.252274,0,70.572739,0,59.944977,6.4857402,58.724319,0,18.01075,3.185575,20.767498,89.441139,31.014997,68.709885,67.43,0.73595893,262.58054,321.0383,0.99400002,5.0263214,-135.82439,-784.34784,-99.673813,-9.10145,9.10145,-0.11241,44.895847,13.738301,-7.1220555,23.340588,0.071186781,-3.97311,0.53009409,3.1151226,0.53962046,4.1005549,30.462645,5.1550598,-136.24142,-779.61292,-90.891373,-9.2320004,9.2320004,-0.30895999,0.70756847,3357.3025,3.7695546,5.0957136,-124.6463,-768.67212,-106.32583,-9.0457201,9.0457201,-0.23635,482.28922,344.75443,137.53481,378.26904,104.02019,591.94336,236.14726,207.2196,355.79608,0.71482921,0.28517079,0.78431988,0.21568011,1.2273617,0.48963827,269.92017,1.0090986,0.032103866,3.5801528,1.6822635,0.64147568,234.14062
mol836,Nc1ccccc1NNc1ccccc1,107,9,0.44444445,0.80000001,5,2.9578743,7.4788661,404,18,12,28,38.725784,1.3830637,13,4,0.13793103,12,29,0,4,0.13793103,17,0,8.2735023,6.6961522,4.7767091,3.7380338,1,199.25699,15,0,0,12,0,0,0,3,0,0,0,16,10.510225,8.0960121,7.3601732,5.4663267,0,0.59002918,5,72,1.679095,1.2139938,-1.2139938,0.12117582,0.24791458,20.098654,38.388474,34.476051,0,0,0,0,49.019615,61.274521,0,0,7.7507091,0,6.6511192,0.93383312,0.57289559,0.066166893,0.066166893,0.42710441,0,203.25731,124.69596,14.401829,14.401829,92.963181,0,1.2130001,-1.214,1.2130001,-1.214,0.12118714,0.24794069,0.93383312,0.57289559,0.066166893,0.066166893,0.42710441,0,203.25731,124.69596,14.401829,14.401829,92.963181,0,0.12118714,0.24794069,11.484375,5.915,3.5,8.1245642,4.070169,2.3539591,2.2045565,33.08831,13.551691,6.1075778,0,0,0,3,9,0,0,0,36.584568,142.27646,20.098654,0,2.7077999,32.897186,35.776459,0,0,0,0,0,158.78867,0,8.2702427,6.4541798,0,0,0,0,44.0467,191.68585,0,0,50.080002,0.68643659,217.65915,290.27737,2.3199999,1.6684798,-101.22792,-595.89044,87.286827,-7.9777699,7.9777699,0.36783999,63.648621,11.193301,0.65710193,32.698433,0.085727833,0.44505531,-0.36747143,3.2286201,0.98321211,16.810009,32.041328,1.5044614,-101.36764,-594.93884,89.573891,-8.1894999,8.1894999,0.1646,0.05580648,1964.675,3.1400645,1.4329808,-91.36412,-577.58154,83.882401,-7.9965901,7.9965901,0.23284,426.48889,257.09546,169.39343,412.84384,13.645056,311.85681,205.64363,87.702034,106.21318,0.60281867,0.39718133,0.96800607,0.031993929,0.73121905,0.48217815,237.59947,0.97787344,0.085240409,3.1373725,1.3140315,0.91598606,203.76562
mol837,O=[N+]([O-])c1ccccc1C=C([N+](=O)[O-])c1ccccc1,107,9,0.44444445,0.80000001,5,3.0091548,8.3767138,800,29,12,30,50.684467,1.6894822,10,4,0.12903225,12,31,3,5,0.16129032,16,0,10.300923,7.7735028,5.7428946,4.5653839,0,270.24399,20,0,0,14,0,0,0,2,4,0,0,21,14.53517,9.3804693,9.5922241,6.6161566,0,0.48464775,5.3923173,98,1.9933147,1.4771961,-1.4771961,0.18883522,0.17486779,24.509808,55.127007,0,0,0,13.399102,0,36.764713,61.274521,0,0,0,67.862099,0,0.68617415,0.64070088,0.26207933,0.31382585,0.35929909,0.051746525,177.67604,165.90132,67.862099,81.2612,93.035919,13.399102,1.48,-1.476,1.48,-1.476,0.18851352,0.17479675,0.68617415,0.64070088,0.26207933,0.31382585,0.35929909,0.051746525,177.67604,165.90132,67.862099,81.2612,93.035919,13.399102,0.18851352,0.17479675,16.371881,7.8520408,4.4963264,10.803572,5.056282,2.8437755,2.7312951,36.715931,13.44407,7.2138395,0,0,0,0,14,0,0,0,0,170.55809,81.2612,0,3.3696001,0,14.171232,0,101.87002,6.37115,0,0,161.54541,17.643185,2.7567475,7.4403801,14.171232,0,101.87002,6.37115,5.513495,158.78867,17.643185,0,91.639999,0.80765188,258.93726,334.60455,4.4569998,4.4590783,-156.87228,-958.13098,80.687012,-10.12744,10.12744,-1.13406,70.596191,7.0361242,-2.6504762,35.316113,0.019178718,-7.8458309,1.07805,3.224678,0.91907054,23.922047,37.966587,4.5830884,-157.19711,-952.1604,94.239792,-9.9021997,9.9021997,-1.2136,1.1728841,2870.0293,3.2588558,4.4015379,-143.30139,-935.16083,55.369942,-10.17646,10.17646,-1.29996,467.72562,212.15944,255.56619,337.49243,130.23318,313.99597,377.2157,43.406754,63.21973,0.45359805,0.54640192,0.72156072,0.27843928,0.67132515,0.80648929,275.2225,1.1277788,0.077756539,3.2401965,1.4956321,0.90352422,239.625
mol838,c1ccc2Cc3ccccc3Cc2c1,107.5,7,0.42857143,0.75,4,2.5695729,7.3165565,279,21,12,26,25.888914,0.99572748,12,0,0,12,28,0,0,0,16,0,8.0330153,8.0330153,5.0689139,5.0689139,0,180.25,14,0,0,14,0,0,0,0,0,0,0,16,9.3804693,9.3804693,6.932653,6.932653,0,0.64206427,5,76,1.7016906,0.63988978,-0.63988978,0.096965082,0.096071191,17.061544,34.123089,0,0,0,0,0,26.236786,98.03923,0,0,0,0,0,1,0.70828426,0,0,0.29171574,0,175.46065,124.27602,0,0,51.184631,0,0.63999999,-0.63999999,0.63999999,-0.63999999,0.096874997,0.095312499,1,0.70828426,0,0,0.29171574,0,175.46065,124.27602,0,0,51.184631,0,0.096874997,0.095312499,9.2421875,3.8677685,1.76,6.3596392,2.5762124,1.1432217,1.1702701,32.641518,13.118484,5.9079299,0,0,0,0,14,0,0,0,0,166.9191,0,0,3.18154,0,0,0,0,12.7423,37.736813,0,141.14548,0,0,5.8495998,0,0,0,12.7423,0,178.88228,0,0,0,0.64650667,175.46065,278.80609,4.3717999,0.017320508,-84.879028,-502.08493,38.59341,-8.9693699,8.9693699,0.45695999,38.714687,1.7532152,0.19606517,34.25824,2.5472402e-05,0.069661684,0.16537344,3.4849269,0.15310681,-0.94709271,34.062172,0.0057445625,-84.9561,-499.26852,36.93811,-9.1046696,9.1046696,0.16714001,0.00017029386,1398.9852,2.7859218,0.013453624,-79.932449,-492.34756,38.397011,-9.0512695,9.0512695,0.32791001,393.47467,223.11446,170.36023,393.47467,0,142.79324,109.03055,52.754215,33.762695,0.56703633,0.43296364,1,0,0.36290327,0.27709675,205.21596,0.86665159,0.015942594,2.7624452,1.5832306,0.34879735,207.98438
mol843,Brc1ccc(cc1)c1oc(cc1)C=C1C=C(OC1=O)CC(C)C,107.5,14,0.5,1,7,3.543607,8.7143803,1351,30,11,40,57.924744,1.4481187,17,6,0.14285715,11,42,3,7,0.16666667,28,0,14.591965,11.403259,8.3058548,6.3032537,0,373.246,23,0,1,19,0,0,0,0,3,0,0,25,16.396976,12.982763,11.00804,8.2203465,0,0.45137304,5.643856,120,1.4339421,1.4653983,-1.4653983,0.20381007,0.31077626,42.84922,44.790146,16.917038,0,0,14.708499,0,82.230736,105.63001,0,0,0,16.070677,2.503756,0.89781111,0.63381988,0.057029255,0.10218889,0.36618015,0.045159642,292.41714,206.43518,18.574432,33.282932,119.26491,14.708499,1.465,-1.4630001,1.465,-1.4630001,0.20409556,0.31100479,0.89781111,0.63381988,0.057029255,0.10218889,0.36618015,0.045159642,292.41714,206.43518,18.574432,33.282932,119.26491,14.708499,0.20409556,0.31100479,17.811199,7.9200001,4.7593293,14.434558,6.3531756,3.7882512,3.9871862,50.23148,24.664518,9.4030714,1,0,0,0,16,13.566921,0,0,0,253.59602,45.091568,0,5.6525998,0,7.7454643,34.862103,0,9.8596172,17.93635,0,135.19179,36.511589,112.60612,9.4174995,44.36945,0,4.4107962,13.877824,11.689501,142.3707,25.388649,112.60612,39.439999,0.83586347,325.7001,446.53943,5.5710001,3.279424,-172.52754,-1106.0762,-14.38919,-8.5434799,8.5434799,-1.28775,45.00452,21.777191,-2.8249454,25.428394,0.038078517,-3.8619127,-0.32399905,3.4809811,0.20387119,-5.3961263,28.25334,3.1985252,-172.67604,-1100.6296,-39.106098,-8.6218996,8.6218996,-1.22646,0.56028789,10902.406,5.4046006,3.1803927,-162.42461,-1089.7371,-30.322901,-8.6386204,8.6386204,-1.27198,615.90887,319.73398,296.17487,555.85059,60.058262,468.41031,433.30383,23.559126,35.106468,0.51912552,0.48087451,0.90248841,0.097511604,0.76051885,0.7035194,361.95926,1.1415887,0.02854649,4.9863534,1.4462389,0.84247959,326.95312
mol845,NC(c1ccccc1)=C(N)c1ccccc1,107.5,9,0.44444445,0.80000001,5,2.9087234,7.6952562,448,22,12,30,38.60078,1.2866926,14,4,0.12903225,12,31,1,5,0.16129032,18,0,8.9282036,7.7735028,5.1487174,4.5713673,0,210.28,16,0,0,14,0,0,0,2,0,0,0,17,11.380469,9.3804693,7.7876935,6.6329932,0,0.56510133,5.0874629,78,1.8527932,1.1931251,-1.1931251,0.10391394,0.25187227,13.399102,42.653858,34.476051,0,0,0,0,4.4170794,122.54904,0,0,0,0,13.302238,0.94236398,0.60775542,0.057636008,0.057636008,0.39224458,0,217.49513,140.26836,13.302238,13.302238,90.529015,0,1.192,-1.194,1.192,-1.194,0.10402685,0.25209379,0.94236398,0.60775542,0.057636008,0.057636008,0.39224458,0,217.49513,140.26836,13.302238,13.302238,90.529015,0,0.10402685,0.25209379,12.456747,6.0743804,3.25,8.5233278,4.0398445,2.1155355,2.1520574,36.175102,13.984898,6.6661153,0,0,0,2,12,0,0,0,35.484978,162.50203,13.399102,0,2.4298,65.794373,0,0,0,6.37115,0,0,181.94534,0,0,6.8072801,0,0,0,6.37115,71.307869,176.43184,0,0,52.040001,0.66514164,230.79738,316.14316,3.3239999,0.41555506,-103.99353,-654.50708,64.772163,-7.9582701,7.9582701,0.41172001,60.225922,9.0140295,0.62923604,33.531429,0.0035005207,0.092849024,0.16370593,3.5045044,0.090403125,14.008752,32.902195,1.1043224,-104.12593,-650.17181,64.51461,-8.4582195,8.4582195,0.14548001,0.099490114,1609.0416,2.7662067,0.27034238,-95.308708,-639.60999,63.93029,-8.0783005,8.0783005,0.28435999,431.61435,284.98914,146.62518,412.19516,19.419191,339.70706,175.07048,138.36397,164.6366,0.66028655,0.33971342,0.95500803,0.044991996,0.78706157,0.40561783,255.73933,0.933411,0.33282739,2.2097168,1.9150627,1.2748121,225.28125
mol847,O=C(OC(=O)C(=Cc1ccccc1)Cc1ccccc1)C(=Cc1ccccc1)Cc1ccccc1,107.8,14,0.5,1,7,3.6782796,10.008245,3912,48,24,61,74.808655,1.2263714,26,10,0.15625,24,64,4,12,0.1875,36,0,19.340664,18.115919,11.528145,10.711649,1,458.55698,35,0,0,32,0,0,0,0,3,0,0,38,24.296473,21.589365,17.169836,15.198639,0,0.33549348,6.2479277,174,1.3689165,2.1699386,-2.1699386,0.13709947,0.11939667,38.881248,93.838493,0,0,0,29.416998,0,33.343967,245.09808,0,0,2.503756,27.133842,0,0.87440974,0.65518695,0.063029699,0.12559025,0.34481305,0.062560558,411.16177,308.07965,29.637598,59.054596,162.13673,29.416998,2.168,-2.1689999,2.168,-2.1689999,0.13699262,0.11940987,0.87440974,0.65518695,0.063029699,0.12559025,0.34481305,0.062560558,411.16177,308.07965,29.637598,59.054596,162.13673,29.416998,0.13699262,0.11940987,28.01939,15.421075,9.6711111,18.866224,10.252234,6.3704391,5.5263128,76.062614,32.255383,14.201502,2,0,0,0,30,27.133842,0,0,0,392.65512,31.920755,0,6.7087402,0,15.490929,58.724319,0,12.7423,44.10796,0,352.86368,35.286369,0,14.0229,58.724319,0,0,19.113449,0,390.60049,50.777298,0,43.369999,0.6839636,470.21637,670.44061,8.3620005,4.2803378,-234.75337,-2124.9436,17.95826,-9.4427004,9.4427004,-0.092990004,101.14532,7.1541848,-1.0114989,68.113106,0.072826624,-4.2978029,0.67000377,6.352622,0.95725054,18.782585,69.124603,4.257287,-235.13026,-2087.1248,13.07848,-9.3330898,9.3330898,-0.057379998,0.71876949,8915.7812,4.4094357,4.1213417,-219.8676,-2095.3826,14.59032,-9.6050901,9.6050901,-0.10609,739.86853,426.7525,313.116,700.98602,38.882488,925.1994,679.14862,113.63648,246.05077,0.57679504,0.42320496,0.94744676,0.052553244,1.2504916,0.91793156,515.11499,0.97571802,0.13735852,3.6647403,2.8292322,1.3582228,469.96875
mol848,O=C(c1ccc(cc1)c1ccccc1)c1ccc(OC)c(OC)c1,108,14,0.5,1,7,3.5383101,8.8432255,1476,38,18,42,54.425129,1.2958364,18,7,0.15909091,18,44,1,7,0.15909091,25,0,13.652948,12.428204,7.6489539,6.2200847,0,318.37198,24,0,0,21,0,0,0,0,3,0,0,26,16.940947,14.526733,11.723877,8.9158163,0,0.43739632,5.7004399,122,1.4744879,1.6077185,-1.6077185,0.12018298,0.21480198,54.412395,76.776947,16.917038,8.458519,0,0,0,41.181789,110.29414,0,0,0,13.566921,5.0075121,0.94313055,0.52064425,0.056869458,0.056869458,0.47935575,0,308.04083,170.05035,18.574432,18.574432,156.5649,0,1.6059999,-1.605,1.6059999,-1.605,0.12017435,0.21495327,0.94313055,0.52064425,0.056869458,0.056869458,0.47935575,0,308.04083,170.05035,18.574432,18.574432,156.5649,0,0.12017435,0.21495327,18.781065,9.087347,4.6011772,13.098154,6.2294884,3.1152124,3.3997834,51.368275,24.467726,9.5641327,1,0,0,0,18,13.566921,0,0,0,269.85297,30.38307,0,4.6018,21.999775,5.6876111,0,0,30.233366,70.767738,0,218.08936,0,10.486856,9.4856501,23.862217,21.999775,0,16.858006,6.37115,211.71822,5.6876111,70.767738,35.529999,0.70032382,326.61526,454.60684,5.07974,2.3701549,-168.93413,-1161.8289,-25.905439,-9.0216303,9.0216303,-0.53922999,100.03933,15.351995,2.1604333,62.145344,0.036680412,-3.8058653,1.2558223,5.8009005,0.19431885,15.448586,59.984913,2.0068471,-169.28731,-1151.447,-32.351429,-8.9619303,8.9619303,-0.44716001,0.29753929,6427.2749,4.4930992,2.2496512,-158.03761,-1142.6288,-28.474461,-9.1337204,9.1337204,-0.58570999,598.52209,388.53201,209.99011,560.35736,38.164749,623.98242,337.03412,178.5419,286.94827,0.64915228,0.35084769,0.93623501,0.063764982,1.0425386,0.56311059,351.53088,1.0170614,0.040897641,4.593215,1.7118796,0.92889351,313.03125
mol853,O=C1OC(Cc2ccccc12)c1ccc(OC)cc1,108,11,0.45454547,0.83333331,6,3.1372895,8.1804199,714,30,12,33,44.40715,1.3456712,14,3,0.085714288,12,35,1,3,0.085714288,22,0,10.628004,9.4032593,6.2055173,4.9491944,0,254.28499,19,0,0,16,0,0,0,0,3,0,0,21,13.242276,10.828063,9.2751884,6.7659864,0,0.51875818,5.3923173,100,1.5781426,1.3585287,-1.3585287,0.21688552,0.25609481,44.438282,64.54808,0,0,0,14.708499,0,41.181789,61.274521,0,0,0,13.566921,5.0075121,0.86399895,0.49455693,0.07589902,0.13600102,0.5054431,0.060102005,211.44267,121.03075,18.574432,33.282932,123.69486,14.708499,1.359,-1.359,1.359,-1.359,0.21707137,0.25607064,0.86399895,0.49455693,0.07589902,0.13600102,0.5054431,0.060102005,211.44267,121.03075,18.574432,33.282932,123.69486,14.708499,0.21707137,0.25607064,13.959184,6.1854935,3.0295858,10.124633,4.3990541,2.1216471,2.3441477,39.9011,20.094898,7.3225322,1,0,0,0,14,13.566921,0,0,0,193.01901,28.17453,0,3.2448699,10.999887,7.7454643,10.999887,0,33.418941,54.252274,0,141.14548,6.4686494,5.2434282,7.1407499,34.862103,10.999887,0,21.268803,0,160.01389,7.7454643,35.383869,35.529999,0.72618401,244.7256,350.16605,3.618,3.9337003,-138.83691,-857.52252,-64.967857,-9.0693998,9.0693998,-0.52765,64.739113,13.725294,0.53677028,44.853962,0.029017905,-3.1645641,0.78906178,3.5952735,0.19647023,1.7465023,44.317192,3.8068681,-139.1604,-853.02936,-66.306427,-8.9604797,8.9604797,-0.63326001,0.56430089,3492.655,3.7061031,3.7301509,-129.72905,-843.45721,-68.1203,-9.1572199,9.1572199,-0.60110003,485.61322,304.31839,181.29483,421.43689,64.176308,413.5687,246.37967,123.02355,167.18901,0.62666827,0.37333176,0.86784482,0.13215519,0.85164213,0.50735784,273.77936,1.0374348,0.045905042,3.8095565,1.306578,0.81621504,245.10938
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mol856,O=C1CC2C(CCC3CCCCC32C)C2CCC(C(C)CCC(=O)OC)C12C,108.5,14,0.5,1,7,3.4459517,9.3202066,1926,57,0,68,80.219055,1.179692,40,9,0.12676056,0,71,2,9,0.12676056,69,0,18.467022,17.242277,11.92107,10.900449,1,388.59198,28,0,0,25,0,0,0,0,3,0,0,31,20.104084,17.396976,13.318569,11.048514,0,0.39893496,5.9541965,158,1.5318397,1.7050405,-1.7050405,0.15361176,0.18681195,200.21956,12.796158,8.458519,0,0,14.708499,0,60.909191,73.64566,0,0,0,27.133842,2.503756,0.88923866,0.41009647,0.074024558,0.11076135,0.58990353,0.03673679,356.02908,164.19244,29.637598,44.346096,236.18274,14.708499,1.7079999,-1.707,1.7079999,-1.707,0.15339579,0.18687756,0.88923866,0.41009647,0.074024558,0.11076135,0.58990353,0.03673679,356.02908,164.19244,29.637598,44.346096,236.18274,14.708499,0.15339579,0.18687756,21.240376,7.921875,3.3525095,19.8717,7.3924584,3.1227741,5.2464542,73.077721,47.56028,11.249328,2,0,0,0,23,27.133842,0,0,0,311.02844,25.670774,0,5.8037,0,13.433075,58.724319,0,26.464777,35.383869,0,0,207.55246,99.978043,11.0638,58.724319,0,26.464777,0,0,207.55246,13.433075,135.36191,43.369999,0.66761476,400.37518,582.06024,5.5819998,5.1761398,-204.50276,-1994.2512,-185.10432,-10.12864,10.12864,0.90068001,107.45061,32.312004,-0.33272073,49.705769,0.0601409,-4.1384482,0.79816645,12.323602,0.031416245,12.250932,50.038486,4.6954269,-205.1367,-1952.4728,-111.25783,-10.52632,10.52632,0.64859998,1.0141758,5312.9395,3.6976049,4.8732781,-193.52344,-1970.7139,-177.1069,-10.39459,10.39459,0.78711998,614.4317,475.18088,139.25081,546.73712,67.694527,811.60895,237.70113,335.93008,573.90784,0.77336651,0.2266335,0.88982576,0.11017422,1.32091,0.38686338,435.86084,0.92853522,0.22574437,3.1120594,2.1337461,1.4786191,418.5
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mol861,O=C1CC(C)(C)CC(=O)C1=NNc1ccccc1C,108.5,10,0.5,1,5,3.123152,8.1867647,734,28,6,37,55.087765,1.4888586,18,5,0.13157895,6,38,3,6,0.15789473,29,0,11.487325,9.7236147,6.3470259,5.2415638,0,258.32098,19,0,0,15,0,0,0,2,2,0,0,20,14.043606,10.629392,8.8886471,6.4174504,0,0.5023343,5.321928,98,1.8553629,1.3794231,-1.3794231,0.13511795,0.21042037,79.552193,17.061544,0,32.235603,0,0,0,33.211121,74.260063,0,13.296394,0,27.133842,0,0.90195566,0.53442103,0.098044321,0.098044321,0.465579,0,249.61693,147.90143,27.133842,27.133842,128.84935,0,1.383,-1.378,1.383,-1.378,0.13449024,0.21044993,0.90195566,0.53442103,0.098044321,0.098044321,0.465579,0,249.61693,147.90143,27.133842,27.133842,128.84935,0,0.13449024,0.21044993,15.39,6.1854935,3.9861591,11.532626,4.5545101,2.8949986,2.764498,42.206272,22.253725,7.4392056,3,0,0,1,11,36.554882,0,0,9.4210396,185.28485,30.316141,0,2.7211201,0,32.020199,47.724434,0,3.185575,16.663008,0,70.572739,37.736813,102.73479,7.5265698,47.724434,16.663008,0,3.185575,20.644976,108.30955,14.131969,99.978043,58.529999,0.7133553,276.75076,362.12109,2.372,2.8167729,-139.72124,-921.40771,-20.301371,-8.7631998,8.7631998,-0.65543997,61.525211,11.043061,1.7936862,39.500576,0.21709615,-1.8468913,0.54134637,4.0552692,1.2507015,6.1678638,37.70689,2.8219008,-140.0649,-912.88428,-11.54756,-8.8177404,8.8177404,-0.72119999,0.74851125,3211.22,3.5257797,2.8825908,-128.60698,-903.3634,-29.64043,-8.7222795,8.7222795,-0.78860003,492.15616,308.57248,183.58368,440.03741,52.118717,426.75574,252.9783,124.98879,173.77742,0.62698084,0.37301916,0.89410126,0.10589875,0.86711448,0.51402038,287.93961,0.97658122,0.051055226,3.6955216,1.4999734,0.83501804,264.51562
mol863,Clc1ccc(cc1)c1oc(cc1)C=C1C(=O)OC(OC1=O)(C)C,108.5,13,0.46153846,0.85714287,7,3.4457119,8.7229471,1283,34,11,36,56.915073,1.5809743,13,4,0.10526316,11,38,3,5,0.13157895,24,0,13.216587,10.041451,7.2593408,5.059401,0,332.73898,23,0,0,17,1,0,0,0,5,0,0,25,16.61252,11.491199,10.838137,6.7659864,0,0.45137304,5.643856,124,1.5029162,1.8494197,-1.8494197,0.16338535,0.24624403,32.320602,29.857702,19.125578,1.1085443,0,0,29.416998,123.27969,29.581947,0,0,0,32.141354,2.503756,0.78598607,0.62640858,0.11573981,0.21401393,0.37359142,0.098274119,235.27406,187.50674,34.645111,64.062111,111.82942,29.416998,1.849,-1.851,1.849,-1.851,0.16333152,0.24581307,0.78598607,0.62640858,0.11573981,0.21401393,0.37359142,0.098274119,235.27406,187.50674,34.645111,64.062111,111.82942,29.416998,0.16333152,0.24581307,17.811199,7.0869246,4.3456788,13.6913,5.3776736,3.2653387,3.2011888,44.778309,22.295691,8.4833241,2,0,0,0,14,27.133842,0,0,0,209.10368,53.845306,0,3.8457999,0,15.490929,69.724205,0,5.4488211,12.692922,0,117.99411,17.643185,105.80067,8.3733997,79.231552,0,0,8.6343956,12.135002,105.85911,33.134113,105.80067,65.739998,0.82690388,299.33615,402.39139,4.4549999,4.1873717,-187.729,-1176.7675,-113.18415,-8.9923,8.9923,-1.62922,52.792603,15.134733,-9.514163,25.684668,0.060896493,-2.6669118,-0.12818803,2.5709522,0.28653881,9.4695415,35.19883,4.3833537,-187.37448,-1167.0411,-131.41551,-9.0701504,9.0701504,-1.4949,0.9884097,7157.8701,4.6380992,3.6809154,-173.36859,-1155.8185,-131.41824,-8.9719496,8.9719496,-1.59317,556.34381,270.58395,285.75986,454.22064,102.12316,500.30972,528.94153,15.175926,28.631807,0.48636103,0.51363897,0.81643873,0.18356125,0.8992815,0.95074576,324.67917,1.1267352,0.029753268,4.4100757,1.3632812,0.76069999,295.3125
mol864,OC(c1cc(OC)c(OC)c(OC)c1)(c1ccc(OC)cc1OC)c1ccc(OC)cc1OC,108.5,12,0.5,1,6,3.3463349,9.9522629,3017,65,18,64,90.581848,1.4153414,30,18,0.27272728,18,66,0,18,0.27272728,48,0,20.423754,17.118803,10.390982,5.8807683,0,470.51797,34,0,0,26,0,0,0,0,8,0,0,36,24.880104,18.930357,16.405825,8.0983381,0,0.33644459,6.1699252,174,2.0153666,3.0112171,-3.0112171,0.070221275,0.12450803,179.40068,157.53027,25.375559,0,10.324173,0,0,75.737961,24.509808,0,0,0,0,25.293833,0.92850262,0.25200438,0.050773263,0.071497366,0.74799562,0.020724101,462.55429,125.5416,25.293833,35.618008,372.63068,10.324173,3.013,-3.0079999,3.013,-3.0079999,0.07002987,0.12466756,0.92850262,0.25200438,0.050773263,0.071497366,0.74799562,0.020724101,462.55429,125.5416,25.293833,35.618008,372.63068,10.324173,0.07002987,0.12466756,28.569445,12.991926,5.7969322,22.964142,10.369888,4.6042089,7.0039878,72.179787,46.20821,12.773764,1,0,0,1,19,0,0,0,0,382.70258,76.735931,13.566921,4.3425002,102.38445,0,0,0,9.5567245,247.68707,0,141.14548,0,36.703999,12.74078,0,102.38445,0,46.260723,0,141.14548,0,247.68707,84.839996,0.73817968,498.1723,637.40308,4.48248,3.4428914,-273.27811,-2471.8813,-206.34117,-8.6120796,8.6120796,0.30954999,170.75394,39.234764,4.1239629,97.505348,0.063777968,-2.5519929,3.0323136,11.780324,0.72899783,19.137402,93.381386,3.0620785,-274.19434,-2434.5364,-203.49515,-8.54527,8.54527,-0.01222,0.82979786,8083.582,4.1448975,2.5187371,-255.36252,-2434.2849,-202.66255,-8.7059498,8.7059498,0.13244,729.2063,612.85211,116.35416,665.42395,63.782322,1846.5234,349.99332,496.49799,1496.5302,0.84043723,0.15956275,0.91253185,0.08746814,2.5322375,0.47996473,501.47684,1.0346029,0.29095924,3.2093263,2.9127626,1.7311311,454.78125
mol865,S=C(N(C)c1ccccc1)C(=O)c1ccccc1,108.5,10,0.5,1,5,3.057492,8.0395031,625,26,12,31,46.87101,1.511968,13,5,0.15625,12,32,2,5,0.15625,18,0,10.853709,8.7735023,6.0322909,4.3213673,0,255.341,18,0,0,15,0,0,0,1,1,0,1,19,12.957819,10.380469,8.6983776,6.2996597,0,0.52150291,5.2479277,88,1.8646806,1.0996913,-1.0996913,0.17510182,0.26064059,30.379862,42.653858,31.384512,8.458519,0,0,0,47.748497,98.03923,0,0,0,13.566921,0,0.95016402,0.5853647,0.049835987,0.049835987,0.4146353,0,258.66449,159.35464,13.566921,13.566921,112.87675,0,1.1,-1.1,1.1,-1.1,0.17545454,0.26090908,0.95016402,0.5853647,0.049835987,0.049835987,0.4146353,0,258.66449,159.35464,13.566921,13.566921,112.87675,0,0.17545454,0.26090908,14.409972,6.9632001,3.75,10.69199,5.0678072,2.6903908,3.0102744,39.870308,18.289692,7.7381554,2,0,0,0,12,44.951431,0,0,0,194.19295,23.833683,0,3.1050999,3.1243138,6.40096,0,0,27.047791,32.897186,0,176.43184,0,47.948776,7.82165,23.862217,0,3.1243138,3.185575,2.7567475,176.43184,6.40096,78.089218,52.400002,0.72795141,272.23141,350.76654,2.8710001,5.722168,-122.23727,-794.49933,61.189449,-8.6529799,8.6529799,-0.76248997,71.346329,5.9952817,1.2448374,46.372929,0.22989003,-1.4250771,2.154573,4.2368999,0.27042732,12.356754,45.12809,5.0933423,-123.90031,-789.46753,55.588051,-9.0380602,9.0380602,-0.60891002,0.54377645,2245.5662,2.9655323,6.6282663,-113.48534,-775.12006,61.339828,-8.7607298,8.7607298,-1.2254,466.82458,288.89645,177.92813,445.59378,21.230822,317.7861,195.72095,110.96833,122.06516,0.6188544,0.3811456,0.95452076,0.045479227,0.68073988,0.41926014,279.85114,1.0138236,0.33975759,2.403765,1.8009971,1.401124,251.85938
mol867,O=C1Cc2c1c(OC)c(C)c(C)c2OC,109,7,0.42857143,0.75,4,2.4812305,7.556572,326,26,6,29,39.804043,1.3725532,14,6,0.2,6,30,1,6,0.2,23,0,9.4318514,8.2071066,4.8859758,3.4571068,0,206.241,15,0,0,12,0,0,0,0,3,0,0,16,11.162772,8.748559,7.1125908,4.3045306,0,0.59002918,5,80,2.202908,1.0889921,-1.0889921,0.15644367,0.31895304,95.028259,44.717896,0,8.458519,0,0,0,41.912434,0,0,0,0,13.566921,5.0075121,0.91099578,0.28983861,0.089004248,0.089004248,0.71016139,0,190.11711,60.486866,18.574432,18.574432,148.20467,0,1.089,-1.089,1.089,-1.089,0.15610652,0.31864095,0.91099578,0.28983861,0.089004248,0.089004248,0.71016139,0,190.11711,60.486866,18.574432,18.574432,148.20467,0,0.15610652,0.31864095,11.484375,4.1076388,1.5555556,9.076623,3.1870768,1.1887835,1.9285264,32.861103,20.094898,5.7364306,1,0,0,0,9,13.566921,0,0,0,154.77641,30.38307,0,2.0594101,21.999775,5.6876111,0,0,36.604515,89.636139,0,0,0,77.138885,5.7054501,23.862217,21.999775,0,23.229156,0,18.868406,5.6876111,137.41977,35.529999,0.72607148,208.69154,284.05054,2.0369999,1.740073,-116.57178,-678.02332,-52.45673,-8.8011198,8.8011198,-0.37338999,66.118614,33.600101,-0.90224874,30.741472,0.019493716,-3.0688894,-2.0829582,4.3738165,0.027453681,-0.53330868,31.643721,1.5247275,-116.98183,-671.76923,-70.750381,-8.7883596,8.7883596,-0.55122,0.48795393,1508.1908,2.7042115,1.6515598,-109.14591,-665.82861,-65.852219,-8.8498096,8.8498096,-0.40463001,404.04114,326.57672,77.464417,374.05612,29.985008,355.64206,84.358749,249.1123,271.28329,0.80827594,0.19172409,0.92578727,0.07421276,0.88021249,0.20878753,233.46194,0.96805453,0.049095415,2.3883681,2.1051328,0.52920234,213.04688
mol869,s1c2ccccc2[nH0]c1C(=Cc1ccccc1)c1ccccc1,109,10,0.5,1,5,3.1388333,8.7818251,1161,33,21,38,48.57922,1.2784005,15,3,0.073170729,22,41,1,4,0.097560972,18,0,13.332212,11.660254,8.3980265,6.7260675,0,313.42398,23,0,0,21,0,0,0,1,0,0,1,26,15.484917,14.070704,11.398979,9.7659864,0,0.46357921,5.7004399,122,1.4330331,1.2033849,-1.2033849,0.15446866,0.21522555,8.6756124,70.680344,0,19.760618,0,0,0,35.320026,159.31375,0,0,0,5.6825762,0,0.98102218,0.66898572,0.018977793,0.018977793,0.33101428,0,293.75037,200.31636,5.6825762,5.6825762,99.11657,0,1.204,-1.205,1.204,-1.205,0.15448505,0.21493776,0.98102218,0.66898572,0.018977793,0.018977793,0.33101428,0,293.75037,200.31636,5.6825762,5.6825762,99.11657,0,0.15448505,0.21493776,16.467455,7.9200001,3.9837031,11.44421,5.404758,2.6811106,2.6892691,50.961895,19.998104,9.9055185,1,0,0,0,20,5.6825762,0,0,0,267.69824,15.375164,0,5.7024899,0,16.78553,0,3.185575,7.3007236,0,0,249.89452,17.643185,31.277687,9.8415003,0,16.78553,3.185575,7.3007236,2.8899276,247.00458,17.643185,31.277687,12.89,0.70568383,299.43292,444.14224,6.5100002,1.233927,-142.84576,-1034.7853,124.42033,-8.8320198,8.8320198,-0.4215,72.053726,5.8615284,0.33410528,44.585598,0.027568001,-1.0181773,-0.9293232,5.1688857,1.1291301,17.339464,44.251495,1.0089742,-144.41809,-1032.4374,106.16833,-9.0970201,9.0970201,-0.58025002,0.42142347,3981.6931,3.5642469,0.8763544,-132.90428,-1012.633,125.54971,-9.1431704,9.1431704,-0.68067998,567.93097,325.85907,242.0719,564.88324,3.0477076,392.33432,291.69662,83.78717,100.63768,0.57376528,0.42623472,0.99463367,0.0053663347,0.69081342,0.51361287,338.58649,0.99722278,0.16645777,3.0317006,2.5272391,1.2369107,314.29688
mol870,O=C(OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C=1N=NNN=1)C,109,10,0.5,1,5,3.1591403,9.6077738,2255,39,0,52,93.096092,1.7903094,22,20,0.38461539,0,52,7,20,0.38461539,45,0,16.940632,11.016508,8.5640764,4.1969233,1,430.37,30,0,0,16,0,0,0,4,10,0,0,30,22.84457,11.48061,14.005816,4.6283331,0,0.35335934,5.9068904,140,3.3054175,3.3313053,-3.3313053,0.077980436,0.093869492,157.71918,40.54361,14.714787,4.9049287,19.809576,73.542496,0,13.159503,0,18.842079,7.6138182,0,67.834602,12.518781,0.59716117,0.27821857,0.18634684,0.40283883,0.72178143,0.21649198,257.49789,119.96879,80.353386,173.70546,311.23459,93.352074,3.326,-3.329,3.326,-3.329,0.078171976,0.094022229,0.59716117,0.27821857,0.18634684,0.40283883,0.72178143,0.21649198,257.49789,119.96879,80.353386,173.70546,311.23459,93.352074,0.078171976,0.094022229,28.033333,14.21,10.933885,21.916822,11.009226,8.4167404,8.0429087,55.249447,39.080555,9.8466921,8,0,0,1,10,99.836189,0,0,13.159503,202.9348,97.251839,0,-0.43979999,17.765707,41.055241,200.18512,20.926258,0,49.866501,0,0,0,166.63008,9.4275703,174.31052,49.866501,17.765707,25.874598,0,0,61.981499,166.63008,168.25,0.86389095,431.20337,498.17627,0.043960001,2.8657031,-276.72336,-2238.1594,-306.92499,-10.72147,10.72147,0.00416,105.50233,34.006042,-7.7446318,18.068398,0.0052556256,-3.3360705,-2.4779441,53.533798,50.311077,2.3667734,25.81303,2.309113,-277.83755,-2193.9219,-334.51675,-11.03029,11.03029,-0.16205999,0.66636443,5953.4028,3.7193038,2.7415321,-252.3416,-2194.8057,-329.36795,-10.78517,10.78517,-0.51174998,645.1189,456.54034,188.57857,437.26569,207.85321,1518.4531,627.77808,267.96176,890.67511,0.70768404,0.29231599,0.67780638,0.32219365,2.3537571,0.97311991,439.55484,1.1766278,0.31267014,2.9113121,2.296061,1.627916,365.76562
mol871,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc2ccccc2c1)c1ccc(C)cc1,109,14,0.5,1,7,3.5187118,9.8329334,2994,58,27,52,79.330276,1.5255823,19,6,0.10714286,28,56,1,6,0.10714286,27,0,18.542557,15.237604,11.836609,8.7974348,0,453.51801,33,0,0,27,0,0,0,1,4,0,1,37,23.001425,18.087212,15.947527,12.47633,0,0.35823497,6.2094536,182,1.3546531,2.5807538,-2.5807538,0.13067566,0.18065169,41.723045,68.246178,0,0,8.458519,19.342672,4.1846013,35.419662,178.92035,0,0,0,13.566921,37.918884,0.79530281,0.65188402,0.12625852,0.20469721,0.34811595,0.078438684,324.30923,265.82581,51.485802,83.471596,141.95502,31.985792,2.579,-2.5780001,2.579,-2.5780001,0.1306708,0.18076028,0.79530281,0.65188402,0.12625852,0.20469721,0.34811595,0.078438684,324.30923,265.82581,51.485802,83.471596,141.95502,31.985792,0.1306708,0.18076028,24.68371,10.545954,5.1199999,17.70397,7.4793377,3.6015139,4.0125446,67.397064,30.120934,12.972053,4,0,0,0,24,56.468704,0,0,0,301.75626,36.03175,0,5.8670201,0,73.455894,6.8792672,0,32.990112,12.835588,0,296.07129,0,33.326015,12.59503,81.768028,19.596598,3.1014678,9.1278973,13.780325,282.29095,5.6876111,40.20528,77.239998,0.76551473,407.78082,592.43536,5.9549999,4.488996,-233.98186,-1954.4637,62.518181,-9.0487299,9.0487299,-0.98260999,80.206787,10.400859,-5.0860109,59.58382,0.050834399,-10.203399,-0.93085337,6.5231338,0.51142472,4.5789919,64.66983,6.18257,-235.65677,-1927.9738,150.31406,-9.0052004,9.0052004,-1.42011,1.8812817,9032.6387,4.4628272,4.46175,-217.22005,-1910.1742,44.482689,-9.1478901,9.1478901,-1.07727,699.03113,372.17432,326.85681,613.534,85.497131,959.83752,842.63684,45.317505,117.20071,0.5324145,0.46758547,0.87769192,0.12230805,1.3730971,1.2054354,447.80539,1.0880624,0.079776973,4.5887489,2.054759,1.2960838,416.8125
mol872,O=C(Oc1[nH0]c([nH0][nH0]1c1ccccc1)CCc1ccccc1)C,109,12,0.5,1,6,3.3818347,8.7501888,1283,30,17,40,61.576717,1.539418,17,7,0.16666667,17,42,1,7,0.16666667,24,0,12.845854,10.687716,7.4588804,5.5284739,1,307.353,23,0,0,18,0,0,0,3,2,0,0,25,16.070704,12.372033,11.220346,7.5268402,0,0.45137304,5.643856,116,1.511539,1.6588672,-1.6588672,0.16815946,0.15963097,57.306694,49.353413,0,11.190562,0,32.14904,0,35.419662,98.03923,9.4210396,5.6825762,2.503756,13.566921,0,0.84674293,0.52325487,0.051077548,0.15325709,0.47674516,0.10217953,266.41318,164.63318,16.070677,48.219719,149.99971,32.14904,1.661,-1.6619999,1.661,-1.6619999,0.1679711,0.15944645,0.84674293,0.52325487,0.051077548,0.15325709,0.47674516,0.10217953,266.41318,164.63318,16.070677,48.219719,149.99971,32.14904,0.1679711,0.15944645,17.811199,8.909091,5.2349792,12.228417,6.0023327,3.4766545,3.191262,47.919479,24.758518,8.9997225,3,0,0,0,14,28.670536,0,0,0,221.31892,52.542912,0,2.97774,10.999887,42.970573,23.862217,0,5.513495,37.736813,0,179.18858,0,37.711788,8.6518002,23.862217,46.224995,0,9.8992682,2.7567475,214.16866,7.7454643,33.326015,57.009998,0.72427815,314.6329,424.35767,2.8959999,2.2717855,-164.64398,-1117.2329,62.650681,-9.18606,9.18606,-0.46788999,60.388584,18.07258,-4.8591819,39.388954,0.10599753,-0.19840455,-0.075370304,4.2813797,1.5853273,-1.3849577,44.248138,2.0284708,-165.0378,-1110.0244,14.82225,-9.1723204,9.1723204,-0.50659001,0.57204139,5572.9614,4.258183,2.2240314,-150.3343,-1094.0677,17.792219,-9.4003201,9.4003201,-0.75143999,581.18707,351.56372,229.62335,516.26141,64.925667,583.94733,381.63403,121.94037,202.31332,0.60490632,0.39509371,0.88828784,0.11171217,1.0047494,0.65664572,337.53467,1.0217959,0.057767566,4.0320406,2.0190105,0.96909624,300.79688
mol874,FC(F)(F)C(C(=O)Nc1[nH0]cccc1)C(F)(F)F,109,8,0.5,1,4,2.8834107,8.062602,596,25,6,24,48.490227,2.020426,6,5,0.20833333,6,24,1,5,0.20833333,17,0,8.5100002,4.8867512,4.474524,2.1547005,0,272.14798,18,0,0,9,0,6,0,2,1,0,0,18,13.974691,5.5604777,8.121027,2.8189318,0,0.50325835,5.1699252,90,2.6823213,1.9569567,-1.9569567,0.20930573,0.15855014,16.745916,21.326929,11.190562,8.6190128,12.949531,0,18.091003,24.509808,12.254904,0,71.451813,5.6825762,13.566921,0.13689101,0.76710904,0.58931947,0.089533821,0.23289098,0.4106805,0.14335717,166.09895,127.60291,19.386389,50.426922,88.922958,31.040535,1.957,-1.959,1.957,-1.959,0.20950434,0.158244,0.76710904,0.58931947,0.089533821,0.23289098,0.4106805,0.14335717,166.09895,127.60291,19.386389,50.426922,88.922958,31.040535,0.20950434,0.158244,16.055555,5.9698215,4.8979592,12.297843,4.4948692,3.6411846,3.0709553,26.184757,16.715242,4.9348688,2,0,0,1,13,19.249496,0,0,5.6825762,159.47635,24.140093,0,2.7609,0,55.574097,23.862217,0,4.4107962,0,0,70.143913,0,92.0886,4.8466702,23.862217,106.54621,19.929829,0,20.338671,70.143913,5.2587838,0,41.990002,1.0721642,216.52586,253.83051,1.71452,3.6386681,-211.66043,-1045.6278,-301.87823,-9.5679798,9.5679798,-0.57292998,29.137062,8.25247,-12.050092,11.130981,0.015509508,-6.7137108,-0.0067582829,0.9973473,1.3366822,8.7475119,23.181072,4.2308803,-210.27249,-1034.5566,-286.33362,-9.5703402,9.5703402,-0.70762002,0.66720343,2610.2173,3.0969613,3.889776,-191.69339,-999.21167,-319.06561,-9.5441599,9.5441599,-0.73053002,406.86469,154.1465,252.71819,363.92328,42.941391,301.6647,495.07492,98.571678,193.41022,0.37886429,0.62113571,0.89445782,0.1055422,0.74143744,1.2168049,221.17004,1.4431578,0.053613156,2.978595,1.2790345,0.68967927,188.57812
mol876,Clc1ccc(cc1)C1Sc2[nH0][nH0]c([nH0]2N1)c1ccc(OCC)cc1,109,15,0.46666667,0.875,8,3.5411766,8.8386154,1453,36,17,39,70.040459,1.7959092,15,5,0.11904762,17,42,0,5,0.11904762,25,0,14.511786,9.9032593,8.8744507,4.8885164,0,358.853,24,0,0,17,1,0,0,4,1,0,1,27,16.518297,11.405413,11.741515,6.6397595,0,0.44886449,5.7548876,130,1.3062338,1.5883256,-1.5883256,0.13111958,0.21718711,19.524445,70.329056,13.741035,11.190562,13.166624,0,0,94.485641,73.852371,18.842079,0,3.8753545,0,2.503756,0.9392066,0.60202992,0.019841038,0.060793377,0.39797005,0.04095234,301.96518,193.5592,6.3791108,19.545734,127.95172,13.166624,1.586,-1.59,1.586,-1.59,0.13114753,0.21698113,0.9392066,0.60202992,0.019841038,0.060793377,0.39797005,0.04095234,301.96518,193.5592,6.3791108,19.545734,127.95172,13.166624,0.13114753,0.21698113,17.415638,7.7091413,3.7588758,14.515288,6.3713536,3.0877886,3.8534181,50.203896,23.654104,9.7438345,2,0,0,1,16,18.842079,0,0,9.4210396,244.88988,35.319462,0,4.2389998,10.999887,52.990814,0,20.926258,3.185575,0.69307917,0,150.15958,2.3471277,109.93763,9.6489697,0,46.102474,0.69307917,10.776131,26.90233,141.14548,20.926258,104.6942,51.970001,0.81805241,321.51093,438.66748,4.4990001,5.2781348,-177.57086,-1195.167,133.06517,-8.4657497,8.4657497,-0.83714002,61.869789,15.600519,1.2488333,38.657814,0.017175993,-1.6410722,-0.71080059,5.8132744,0.19325367,2.4918051,37.408981,4.8780928,-178.54742,-1190.8955,73.029869,-8.8577299,8.8577299,-0.74087,0.46590063,7703.4111,4.6332235,5.9244223,-159.88211,-1163.2516,107.50466,-8.8315802,8.8315802,-1.04369,604.61877,298.35254,306.26627,587.64838,16.970394,473.1871,486.96338,7.9137483,13.77627,0.49345559,0.50654441,0.97193205,0.028067924,0.78262055,0.80540562,357.1405,1.1148289,0.043191582,4.4804878,1.7364051,0.93116117,321.89062
mol879,FC(F)(F)C1(O)NC(O)(C(C(=O)OCC)C(c2ccc(OC)cc2)C1C(=O)OCC)C(F)(F)F,109,11,0.45454547,0.83333331,6,3.1727252,9.9714403,2799,68,6,57,106.83298,1.8742629,23,15,0.25862068,6,58,2,15,0.25862068,50,0,18.159121,12.455666,9.9329491,5.845623,1,503.392,34,0,0,20,0,6,0,1,7,0,0,35,26.11252,13.284093,15.584883,6.7912235,0,0.32963872,6.129283,180,2.7737911,3.7821667,-3.7821667,0.11445356,0.096890874,63.386131,85.28035,8.6190128,0,20.648346,29.416998,18.091003,64.213699,24.509808,0,71.451813,0.13689101,27.133842,23.046349,0.72823095,0.48285356,0.11542356,0.27176905,0.51714641,0.15634547,317.46082,210.4924,50.317081,118.47343,225.44185,68.156349,3.777,-3.7780001,3.777,-3.7780001,0.11464125,0.096876651,0.72823095,0.48285356,0.11542356,0.27176905,0.51714641,0.15634547,317.46082,210.4924,50.317081,118.47343,225.44185,68.156349,0.11464125,0.096876651,30.225306,11.170909,5.7969322,25.751192,9.468956,4.8961654,7.1716738,60.592239,40.68576,10.518606,5,0,0,3,23,27.133842,0,0,0,300.20325,45.386787,32.816418,2.2423999,79.78109,31.00996,69.724205,41.852516,12.007167,35.383869,4.4107962,70.572739,0,161.65614,10.11263,69.724205,151.53102,42.351376,12.839799,0,70.572739,57.343445,102.0359,114.32,0.92618853,435.93423,543.50922,3.08552,5.6555581,-357.31171,-2947.9368,-564.44696,-9.2202902,9.2202902,0.024529999,94.490471,30.626841,-1.9757586,49.915073,0.028676828,-7.2436152,0.98353893,9.5203505,4.6332207,3.4159946,51.890831,6.2221336,-356.54315,-2889.2383,-517.24274,-9.2610197,9.2610197,-0.32185999,0.6166597,6962.0171,3.718899,5.6089158,-328.96289,-2878.1709,-567.76086,-9.4437599,9.4437599,-0.16417,635.56305,375.3053,260.25778,536.53082,99.032234,1417.5281,983.25385,115.04754,434.27429,0.59050834,0.40949166,0.8441819,0.1558181,2.23035,1.5470594,440.22107,1.2613376,0.46293291,2.6040874,2.5371475,1.7717994,399.09375
mol883,O=[N+]([O-])c1cc(OC)c(OC)cc1C(=O)c1ccc(C)cc1,109.5,11,0.45454547,0.83333331,6,3.146822,8.649044,1023,36,12,37,58.536774,1.582075,15,8,0.21052632,12,38,2,8,0.21052632,24,0,12.452557,9.9641018,6.4936919,4.4760675,0,301.298,22,0,0,16,0,0,0,1,5,0,0,23,16.275656,11.284093,10.472764,6.1766701,0,0.4530769,5.523562,110,2.0847495,1.8130432,-1.8130432,0.15691823,0.19046187,77.254913,55.212666,19.125578,8.458519,0,6.6995511,0,31.002581,51.228157,0,0,0,47.497971,5.0075121,0.80362356,0.4469049,0.17415479,0.19637644,0.5530951,0.022221658,242.28241,134.73622,52.505482,59.205032,166.75124,6.6995511,1.814,-1.812,1.814,-1.812,0.15656009,0.19039735,0.80362356,0.4469049,0.17415479,0.19637644,0.5530951,0.022221658,242.28241,134.73622,52.505482,59.205032,166.75124,6.6995511,0.15656009,0.19039735,18.340265,8.203125,4.3083901,13.228945,5.8169842,3.0175238,3.497844,43.271896,22.444105,8.0816021,1,0,0,0,13,13.566921,0,0,0,206.22993,71.013672,0,3.1514201,21.999775,12.773228,0,50.935009,33.418941,70.767738,0,105.85911,0,46.569618,8.0811901,30.947832,21.999775,50.935009,20.043581,2.7567475,105.85911,5.6876111,104.09375,81.349998,0.77661294,301.48746,387.96417,3.3877399,7.3143158,-176.02681,-1154.4586,-48.67812,-9.77596,9.77596,-1.1743,88.080917,11.539117,-3.7904339,43.183697,0.17220186,-6.3272915,1.7975296,3.3778095,0.45616797,28.010565,46.974129,6.7265,-176.52715,-1142.5986,-47.062359,-9.7540503,9.7540503,-1.31426,1.3591626,3849.0208,3.5741849,6.9271188,-162.75522,-1130.9271,-65.9814,-9.8848896,9.8848896,-1.23358,533.86572,330.99628,202.86943,415.13699,118.72872,600.42725,367.59943,128.12683,232.82782,0.61999911,0.38000089,0.77760565,0.22239436,1.1246784,0.68856156,318.38834,1.0788336,0.13470319,3.5220246,1.6988274,1.2926512,279.28125
mol888,s1c2CCCCc2c(C#N)c1NC(=O)c1ccccc1,110,10,0.5,1,5,3.1272542,8.3478966,819,30,11,34,53.670769,1.578552,14,4,0.11111111,11,36,1,4,0.11111111,23,1,11.795385,9.2151785,7.5202661,5.3677902,0,282.367,20,0,0,16,0,0,0,2,1,0,1,22,13.949383,10.53517,9.7920246,6.8745747,0,0.49991596,5.4594316,104,1.5851023,1.3622056,-1.3622056,0.18770093,0.24259053,45.00724,23.535469,20.299505,28.379631,0,12.949531,0,61.523602,40.949314,0,17.742489,0,13.566921,0.13689101,0.89907497,0.50709575,0.051890571,0.100925,0.49290425,0.049034428,237.43726,133.91922,13.703812,26.653343,130.17137,12.949531,1.363,-1.362,1.363,-1.362,0.18782099,0.24229075,0.89907497,0.50709575,0.051890571,0.100925,0.49290425,0.049034428,237.43726,133.91922,13.703812,26.653343,130.17137,12.949531,0.18782099,0.24229075,14.917356,6.8400002,3.2766211,11.25843,5.0795465,2.4046199,2.859386,43.397102,19.862898,8.2547073,2,0,0,1,15,31.30941,0,0,5.6825762,193.14679,21.625143,0,3.750824,0,23.269535,0,47.661102,34.777344,37.736813,0,88.215919,37.736813,32.20726,8.0071201,23.862217,31.059357,0,27.516872,18.940325,163.68954,5.2587838,31.277687,52.889999,0.75415331,264.09061,374.41592,3.3069999,1.998538,-137.4306,-887.08264,34.03421,-8.68297,8.68297,-0.74344999,44.520248,10.514917,1.1836976,35.491787,0.0096773822,-2.703047,0.43576792,3.8305748,1.361145,-5.762475,34.308086,2.4890823,-139.10126,-883.96667,32.524578,-8.9174404,8.9174404,-0.88370001,0.10834592,4031.4402,3.7785323,1.4712481,-126.3684,-864.08826,47.402672,-8.81705,8.81705,-0.95776999,514.31287,325.04797,189.26489,479.13333,35.179523,443.04037,257.77878,135.78307,185.2616,0.63200438,0.36799565,0.93159896,0.068401024,0.86142194,0.50121009,296.94458,0.99897665,0.012581683,4.1798687,1.5464714,0.46884793,282.65625
mol889,S(CC)c1[nH0][nH0]c([nH0]1c1ccccc1)CC[nH0]1c2ccccc2[nH0]c1C,110,12,0.5,1,6,3.3988247,9.1190948,1693,40,20,47,70.778809,1.5059321,21,8,0.16,21,50,0,8,0.16,29,0,15.778286,12.317472,9.8057804,5.7986941,0,363.48898,26,0,0,20,0,0,0,5,0,0,1,29,17.93251,13.949383,12.775188,7.6590319,0,0.42228913,5.8579812,138,1.3785636,1.685168,-1.685168,0.11638448,0.19423269,73.07827,58.487129,22.381124,13.166624,0,0,0,78.444672,99.782814,18.842079,0,5.6825762,0,0,0.98463607,0.54817832,0.015363907,0.015363907,0.45182166,0,364.18271,202.75214,5.6825762,5.6825762,167.11314,0,1.689,-1.687,1.689,-1.687,0.116045,0.19383521,0.98463607,0.54817832,0.015363907,0.015363907,0.45182166,0,364.18271,202.75214,5.6825762,5.6825762,167.11314,0,0.116045,0.19383521,19.322235,9,4.2244897,14.521252,6.6807518,3.1082344,3.7312646,57.602654,31.837347,10.738956,3,0,0,0,15,24.524654,0,0,0,274.74652,55.646404,0,4.31849,0,53.909729,0,17.233564,4.6558404,19.561485,0,165.83368,0,117.31115,10.6137,0,53.909729,0.69307917,4.6558404,7.0450215,196.09665,17.233564,98.871574,48.529999,0.73104638,369.8653,497.21744,5.1069999,5.2899566,-176.72325,-1378.9988,163.72697,-8.5089102,8.5089102,-0.54721999,58.961388,7.3968287,-2.1303358,37.910423,0.23292293,-1.3997842,0.66270059,3.6522007,0.41178584,9.1063118,40.04076,5.2195992,-178.57138,-1369.709,91.232582,-8.8298197,8.8298197,-0.57529998,0.42846039,6388.0957,4.1921816,5.4872065,-159.96173,-1346.4462,112.52179,-8.8366699,8.8366699,-0.85662001,624.04688,367.41635,256.63055,606.71423,17.332678,620.56622,432.93573,110.78581,187.63049,0.58876401,0.41123599,0.97222537,0.027774639,0.99442244,0.69375509,397.379,1.0148451,0.069481127,3.9219868,2.2271843,1.0338073,358.17188
mol890,O=[N+]([O-])c1ccccc1C(C#N)c1ccccc1[N+](=O)[O-],110,8,0.5,1,4,2.9078221,8.5386744,858,34,12,30,52.619537,1.7539846,9,5,0.16129032,12,31,2,5,0.16129032,16,1,10.670786,7.6961522,5.9218431,4.5207257,0,283.24298,21,0,0,14,0,0,0,3,4,0,0,22,15.405413,9.2507124,10.05775,6.3745747,0,0.46827638,5.4594316,104,2.1648803,1.5627183,-1.5627183,0.17649873,0.16530284,24.509808,71.161125,0,0,0,13.399102,0,0,73.529427,0,17.742489,0,67.862099,0,0.69701725,0.59333187,0.25302413,0.30298275,0.40666813,0.049958613,186.94286,159.134,67.862099,81.2612,109.07004,13.399102,1.5650001,-1.562,1.5650001,-1.562,0.17635782,0.16517286,0.69701725,0.59333187,0.25302413,0.30298275,0.40666813,0.049958613,186.94286,159.134,67.862099,81.2612,109.07004,13.399102,0.17635782,0.16517286,17.355371,8.0222225,4.0500002,11.277642,5.0887375,2.5215666,2.7328074,37.149136,13.010863,7.3787174,1,0,0,0,14,17.742489,0,0,0,161.44914,81.2612,0,3.158484,0,14.171232,0,149.53111,6.37115,0,4.4107962,141.14548,0,5.513495,7.3648801,14.171232,31.059357,101.87002,27.383692,5.513495,141.14548,0,0,115.43,0.82939106,268.20404,341.50717,3.165,1.5582799,-165.23712,-1070.0311,98.070183,-10.53935,10.53935,-1.04567,62.775261,8.8972931,-5.4188547,34.455372,0.0088020619,-5.2970228,1.5895429,5.7198,0.81954134,12.104451,39.874226,1.3186269,-165.52635,-1055.7747,122.45855,-10.42165,10.42165,-1.11589,0.25139284,2353.8269,2.8827546,1.7338803,-149.63664,-1039.3784,80.426826,-10.73421,10.73421,-1.21769,451.12903,207.84332,243.28569,333.51056,117.61845,325.27478,380.01227,35.442375,54.737461,0.46071813,0.53928185,0.73927981,0.26072019,0.72102386,0.84235829,276.78397,1.134106,0.27653295,2.5145483,1.5223671,1.3223104,249.75
mol896,O=C1Oc2ccccc2C(NCCC)=C1,110.5,8,0.5,1,4,2.7430272,7.5189838,360,21,6,28,41.480671,1.4814526,13,4,0.13793103,6,29,2,4,0.13793103,21,0,8.6174612,7.3009648,5.077733,3.8618073,0,203.241,15,0,0,12,0,0,0,1,2,0,0,16,10.673362,8.2591486,7.3088617,5.0067668,0,0.59002918,5,74,1.953406,1.128864,-1.128864,0.259624,0.25458986,64.21302,29.78545,8.6190128,0,0,14.708499,0,20.956217,55.51239,0,0,0,16.207567,0,0.85278213,0.44131058,0.077178106,0.14721785,0.55868942,0.070039757,179.08609,92.676178,16.207567,30.916067,117.32598,14.708499,1.128,-1.128,1.128,-1.128,0.25975177,0.25443262,0.85278213,0.44131058,0.077178106,0.14721785,0.55868942,0.070039757,179.08609,92.676178,16.207567,30.916067,117.32598,14.708499,0.25975177,0.25443262,11.484375,5.3650794,2.7654321,8.2204742,3.7390726,1.8853235,2.04913,32.49231,17.745691,5.8855433,1,0,0,1,9,13.566921,0,0,5.6825762,146.76746,32.370327,0,1.9461,29.010639,7.7454643,23.862217,18.439579,3.185575,0,0,90.972672,18.868406,38.569443,5.8347702,23.862217,10.999887,18.01075,8.4290028,2.7567475,107.08433,26.185041,33.326015,38.330002,0.71620584,210.00215,283.77457,2.8559999,6.9418669,-111.13189,-625.90295,-42.837761,-8.9712801,8.9712801,-0.62857002,42.4114,15.75576,-0.46438619,28.610876,0.00017193072,-1.8672346,0.29019272,2.3549175,0.061663028,-4.6005206,29.075264,5.6834583,-111.42049,-622.67987,-45.447109,-9.0944004,9.0944004,-0.80281001,0.71622592,1941.5299,3.0907679,5.8288994,-102.84306,-612.21545,-51.923641,-9.09517,9.09517,-0.81996,422.73785,273.09778,146.44341,355.59641,67.141449,308.05429,165.18816,126.65437,142.86613,0.64602154,0.34641656,0.84117472,0.15882525,0.72871232,0.39075789,231.70718,0.99742532,0.017098136,3.1348357,1.6330614,0.40991062,203.76562
mol897,ICCc1ccc(cc1)CCI,110.5,9,0.44444445,0.80000001,5,2.8314564,6.8046589,224,13,6,24,31.800268,1.3250113,12,4,0.16666667,6,24,0,4,0.16666667,18,0,11.208754,6.1378284,7.1141596,3.5284741,1,386.01401,12,0,0,10,0,0,2,0,0,0,0,12,8.8115549,6.8115549,5.8637033,4.4494896,0,0.65002245,4.5849624,52,2.1362631,0.53411412,-0.53411412,0.11615003,0.1592098,53.188824,17.061544,0,0,0,0,0,21.819706,142.99965,0,0,0,0,0,1,0.70115095,0,0,0.29884908,0,235.06972,164.81935,0,0,70.250366,0,0.53600001,-0.53399998,0.53600001,-0.53399998,0.11567164,0.15917604,1,0.70115095,0,0,0.29884908,0,235.06972,164.81935,0,0,70.250366,0,0.11567164,0.15917604,10.083333,5.6122451,3.515625,14.098776,8.0913715,5.1907196,9.5065355,36.301517,20.298485,7.2044296,0,0,0,0,12,0,0,0,0,226.52817,0,0,3.6415401,0,0,0,34.684948,6.37115,37.736813,0,70.572739,0,113.56402,7.1623998,0,0,0,6.37115,0,108.30955,34.684948,113.56402,0,1.323245,235.06972,291.71771,4.73,0.020396078,-92.832077,-444.45621,30.175791,-9.3934202,9.3934202,0.14517,25.95019,4.7315803,-0.054678164,23.301828,0.0012001462,-0.97175777,-2.1282828,4.2491751,2.7910919,-4.2053113,23.356506,0.052402291,-92.411835,-441.0538,33.069649,-9.5131197,9.5131197,-0.19578999,0.060458481,9517.0176,4.9653392,0.13566135,-84.451729,-434.34164,39.93932,-9.5268602,9.5268602,-0.61980999,463.44125,185.52399,277.91724,463.44125,0,99.440865,148.40781,92.39325,48.966949,0.40031826,0.59968174,1,0,0.2145706,0.32023004,256.50977,1.6576017,0.029549183,2.9856408,1.3099468,0.51322794,232.875
mol898,O=C(C=Cc1oc(cc1)c1ccc(C)cc1)c1occc1,110.5,13,0.46153846,0.85714287,7,3.481447,8.4406452,1080,26,16,35,46.408398,1.3259543,14,5,0.13513513,16,37,2,6,0.16216215,19,0,11.575598,10.350853,6.6502752,5.5980763,1,278.30701,21,0,0,18,0,0,0,0,3,0,0,23,14.656489,12.242276,10.220346,7.9182515,0,0.48250595,5.523562,108,1.3675311,1.5975519,-1.5975519,0.13829693,0.28774554,15.004698,61.158745,21.182425,8.458519,8.458519,0,0,92.2771,51.228157,0,0,0,13.566921,5.0075121,0.90217596,0.58651721,0.067215234,0.097824052,0.41348279,0.030608816,249.30965,162.0797,18.574432,27.032953,114.26291,8.458519,1.6,-1.598,1.6,-1.598,0.138125,0.28785983,0.90217596,0.58651721,0.067215234,0.097824052,0.41348279,0.030608816,249.30965,162.0797,18.574432,27.032953,114.26291,8.458519,0.138125,0.28785983,15.879017,7.5130072,4.260355,10.318296,4.765727,2.6525357,2.3416278,43.421101,20.094898,8.2230244,1,0,0,0,14,13.566921,0,0,0,213.96895,38.841591,0,4.7441201,0,5.6876111,0,0,37.945435,19.014692,0,187.32948,17.643185,33.326015,8.0953503,42.876907,0,0,14.083217,8.6343956,178.69508,23.330795,33.326015,43.349998,0.71872908,276.34259,387.22101,3.632,4.5368762,-149.80083,-916.61487,18.464041,-8.5378199,8.5378199,-0.98298001,40.737747,6.5808554,1.7188269,27.490213,0.059360117,-5.7043247,-0.052410565,2.7852182,0.069473475,3.8745096,25.771387,3.6379561,-150.15825,-912.98779,-15.46242,-8.5258999,8.5258999,-0.80324,0.93111789,5477.4995,4.4363837,3.9802837,-139.89998,-900.37323,-5.1032901,-8.6231899,8.6231899,-1.00094,542.01385,310.54599,231.46786,481.99963,60.01421,496.87357,369.88565,79.078117,126.98792,0.57294846,0.42705157,0.88927549,0.11072449,0.91671747,0.68242842,313.71967,1.001048,0.016899282,4.4034929,1.8340752,0.57244194,278.01562
mol900,O=C(Oc1ccc(C)cc1)C(C)(c1ccccc1)c1ccccc1,110.5,11,0.45454547,0.83333331,6,3.2228532,8.9030819,1290,39,18,44,53.668934,1.2197485,20,7,0.15217391,18,46,1,7,0.15217391,27,0,13.899401,13.082904,8.0051069,7.3927345,1,316.39999,24,0,0,22,0,0,0,0,2,0,0,26,16.993353,15.286246,11.603209,10.209362,0,0.43739632,5.7004399,124,1.7015042,1.5002629,-1.5002629,0.18785445,0.18450916,25.592316,68.173927,0,0,0,14.708499,0,66.422241,149.26738,0,0,0,16.070677,0,0.90953553,0.68117708,0.047234043,0.09046445,0.31882295,0.043230407,309.45587,231.7603,16.070677,30.779177,108.47474,14.708499,1.502,-1.498,1.502,-1.498,0.18774967,0.18491322,0.90953553,0.68117708,0.047234043,0.09046445,0.31882295,0.043230407,309.45587,231.7603,16.070677,30.779177,108.47474,14.708499,0.18774967,0.18491322,18.781065,8.5895061,4.4114585,13.098154,5.8882127,2.986764,3.2135298,53.659859,24.73814,9.8061495,1,0,0,0,20,13.566921,0,0,0,286.76144,25.670774,0,4.90662,10.999887,7.7454643,23.862217,0,9.5567245,0,0,247.00458,0,71.895454,9.6152,23.862217,10.999887,0,14.800153,0,247.00458,7.7454643,66.652031,26.299999,0.67552763,340.23505,468.37463,6.5380001,1.2495816,-161.80617,-1223.7385,2.46786,-9.2279396,9.2279396,0.15644,85.155914,6.4815879,0.8579154,60.22768,0.13470677,-0.38751826,0.025004795,10.257351,0.25092161,8.0295858,59.369766,1.4403819,-162.08588,-1210.0359,10.55413,-9.1760798,9.1760798,-0.042690001,0.18803436,4517.0112,3.7783949,1.3531781,-151.80583,-1203.9205,1.8888,-9.3214903,9.3214903,0.067529999,589.0575,334.11334,254.94415,570.11603,18.941463,501.83826,381.90634,79.169197,119.93191,0.56719989,0.43280011,0.96784449,0.03215554,0.85193425,0.64833456,360.84473,0.94934833,0.12759516,3.5187945,2.1615114,1.2569298,333.28125
mol902,O=C(OCc1ccccc1)NC(CO)C(=O)O,110.5,10,0.5,1,5,3.1938386,7.845438,606,20,6,30,49.437614,1.6479205,13,9,0.30000001,6,30,2,9,0.30000001,22,0,8.9974871,6.378315,4.9407177,2.9611604,0,239.22699,17,0,0,11,0,0,0,1,5,0,0,17,12.673362,7.2591486,8.130229,3.9663265,0,0.52255934,5.0874629,76,2.174875,2.1533754,-2.1533754,0.16795394,0.1822546,0,72.55645,3.1459606,8.6190128,20.648346,14.708499,19.199511,2.2085397,61.274521,0,0,13.566921,16.070677,15.671971,0.59677893,0.43926373,0.18294302,0.40322107,0.56073624,0.22027805,147.80447,108.79263,45.30957,99.865921,138.87778,54.556355,2.155,-2.152,2.155,-2.152,0.16798145,0.18215613,0.59677893,0.43926373,0.18294302,0.40322107,0.56073624,0.22027805,147.80447,108.79263,45.30957,99.865921,138.87778,54.556355,0.16798145,0.18215613,15.058824,8.1632652,5.9281664,11.552552,6.1498284,4.4015985,4.1791892,33.138309,18.703691,6.0533957,4,0,0,4,9,13.566921,0,0,5.6825762,132.06752,36.411766,40.700764,0.62470001,43.395977,15.0621,38.844074,46.311485,3.185575,0,0,88.215919,0,44.788475,5.8477302,58.724319,25.385227,43.395977,7.1675434,0,109.14218,35.988361,0,95.860001,0.80448556,247.67041,297.36642,0.54900002,6.3275971,-147.30736,-811.61627,-190.3311,-10.0603,10.0603,-0.19893,35.349155,6.6273756,-2.8100162,24.116053,0.19064406,-7.3787208,0.23809965,2.8547285,2.5572293,1.322255,26.926069,6.4686708,-147.80826,-803.61938,-176.31464,-9.7580299,9.7580299,-0.23965,0.97773623,3298.8525,3.7134395,6.1669717,-135.92805,-792.80408,-184.81052,-10.09506,10.09506,-0.25670001,454.61346,251.76277,202.85071,287.42444,167.18903,542.54877,436.5347,48.912071,106.01407,0.55379522,0.44620478,0.63223916,0.36776081,1.1934288,0.96023268,252.84888,1.1162531,0.036961485,3.5877466,1.3102247,0.68975759,214.3125
mol904,BrC=1C(=O)c2ccccc2C=1c1ccccc1,110.8,8,0.5,1,4,2.7138939,7.9051843,468,28,12,26,35.078751,1.3491826,9,1,0.035714287,12,28,2,1,0.035714287,14,0,10.568361,8.1961527,6.1741385,4.9880338,0,285.13998,17,0,1,15,0,0,0,0,1,0,0,19,11.828063,9.828063,8.287694,7.1329932,0,0.56150466,5.2479277,92,1.7852839,0.8710286,-0.8710286,0.23086964,0.32842231,4.4170794,40.640682,0,0,8.458519,0,0,48.041927,110.29414,0,0,0,13.566921,0,0.90229124,0.76259226,0.060185276,0.097708777,0.23740774,0.037523497,203.39383,171.90298,13.566921,22.02544,53.516281,8.458519,0.87099999,-0.87,0.87099999,-0.87,0.23076923,0.32873562,0.90229124,0.76259226,0.060185276,0.097708777,0.23740774,0.037523497,203.39383,171.90298,13.566921,22.02544,53.516281,8.458519,0.23076923,0.32873562,12.055402,4.9382715,2.0618014,9.3218336,3.7519152,1.5445942,2.057337,36.253136,12.086863,7.1913657,1,0,0,0,15,13.566921,0,0,0,196.98767,8.458519,0,3.85449,0,5.6876111,0,3.185575,33.418941,3.0551045,0,158.78867,0,45.954094,7.1101499,23.862217,0,3.185575,12.61183,0,158.78867,5.6876111,45.954094,17.07,0.87065661,225.41927,327.49994,4.743,4.1554866,-117.77235,-674.17987,58.774212,-9.2964602,9.2964602,-1.26765,52.813957,13.759705,1.0182072,29.080137,0.00010589624,-1.3066666,-0.85617578,2.878643,0.083487466,7.9515433,28.06193,4.0095525,-117.63061,-671.76935,41.83577,-9.2825203,9.2825203,-1.19257,0.61158723,2514.4565,2.9695661,3.5554552,-111.04646,-662.27234,55.89809,-9.4386196,9.4386196,-1.25062,452.52908,199.5397,252.98938,410.82059,41.7085,173.79909,220.10075,53.449673,46.301678,0.44094339,0.55905664,0.90783244,0.092167556,0.38406169,0.48637927,258.02356,1.1878513,0.11316443,2.8788524,1.5036335,0.96844375,240.04688
mol905,O=C(C=CC(=O)c1ccccc1)c1ccccc1,110.8,11,0.45454547,0.83333331,6,3.2346704,8.0095797,689,23,12,30,38.187168,1.2729056,12,4,0.12903225,12,31,3,5,0.16129032,16,0,9.7446995,8.9282036,5.6402993,5.2320509,1,236.26999,18,0,0,16,0,0,0,0,2,0,0,19,12.794683,10.794683,8.7708569,7.6161566,0,0.52150291,5.2479277,86,1.6676469,1.1675369,-1.1675369,0.15945983,0.24605605,4.4170794,51.184631,0,16.917038,0,0,0,24.509808,122.54904,0,0,0,27.133842,0,0.89001793,0.70605844,0.1099821,0.1099821,0.29394159,0,219.57759,174.19269,27.133842,27.133842,72.518753,0,1.168,-1.168,1.168,-1.168,0.15924658,0.24571918,0.89001793,0.70605844,0.1099821,0.1099821,0.29394159,0,219.57759,174.19269,27.133842,27.133842,72.518753,0,0.15924658,0.24571918,14.409972,7.5555553,4.5659928,9.1743498,4.6680403,2.7585711,2.3792353,37.765514,15.034484,7.2442994,2,0,0,0,14,27.133842,0,0,0,194.11902,16.917038,0,3.3083999,0,11.375222,0,0,54.095581,0,0,211.71822,0,0,7.0685,47.724434,0,0,6.37115,0,211.71822,11.375222,0,34.139999,0.69898957,246.71144,338.01648,3.6199999,3.3992863,-123.69104,-727.15216,10.65382,-9.8721399,9.8721399,-0.60429001,63.443893,7.2654529,0.59410542,39.984322,0.37787563,-4.016408,1.1124687,2.6058111,0.5662598,12.097963,39.390217,3.1468582,-123.89831,-719.16254,6.8099298,-9.6152697,9.6152697,-0.5449,0.74701601,3267.449,3.7187769,3.2573774,-115.60242,-713.03082,5.17869,-9.9477301,9.9477301,-0.65939999,478.33136,245.94095,232.39043,434.10181,44.229553,287.25903,271.43201,13.550523,15.82701,0.51416439,0.48583564,0.90753365,0.092466347,0.60054398,0.56745601,267.15872,0.96726668,0.06965591,3.9383593,1.1050004,1.0394278,244.26562
mol906,BrCC(=O)c1cc(cc(c1)C(=O)CBr)C(=O)CBr,111,8,0.375,0.60000002,5,2.8549628,8.0766354,597,27,6,27,47.323311,1.7527152,9,6,0.22222222,6,27,3,6,0.22222222,18,0,13.969999,6.8533711,8.3212738,3.542711,1,440.91299,18,0,3,12,0,0,0,0,3,0,0,18,13.706742,7.7067423,8.527606,4.6742344,0,0.50325835,5.1699252,84,2.7341602,1.2455919,-1.2455919,0.13929646,0.23376518,32.217934,39.031101,0,25.375559,0,0,0,36.764713,130.87454,0,0,0,40.700764,0,0.86653942,0.68316132,0.13346061,0.13346061,0.31683871,0,264.26385,208.34003,40.700764,40.700764,96.624596,0,1.245,-1.245,1.245,-1.245,0.13975903,0.23373494,0.86653942,0.68316132,0.13346061,0.13346061,0.31683871,0,264.26385,208.34003,40.700764,40.700764,96.624596,0,0.13975903,0.23373494,16.055555,7.5555553,4.2666669,17.956436,8.5071249,4.8279004,8.486536,38.677135,16.582863,7.9679399,3,0,0,0,12,40.700764,0,0,0,232.48213,25.375559,0,3.4194,0,17.062834,0,56.213806,81.143372,0,0,52.929554,0,137.86227,8.0815496,71.586647,0,0,9.5567245,0,52.929554,73.276634,137.86227,51.209999,1.2048641,304.96463,365.94415,3.4779999,3.2948859,-159.61406,-849.0705,-62.55891,-10.76592,10.76592,-1.38714,51.310558,9.1265173,-0.063124612,33.478962,0.013033258,-5.0481915,1.5847269,2.8883603,0.49900344,4.2189593,33.542088,3.08763,-159.14963,-841.41101,-64.301353,-10.58071,10.58071,-1.45252,0.80004418,7397.6387,4.0960956,3.1870217,-151.83389,-842.66583,-65.280891,-10.71314,10.71314,-1.49594,528.66052,156.97551,371.68503,449.47345,79.187065,195.43451,462.74786,214.70952,267.31335,0.29693064,0.70306939,0.85021186,0.14978813,0.36967865,0.87532133,309.97964,1.5414854,0.048885509,2.646826,2.1263406,0.58521503,286.03125
mol907,[S+2]([O-])([O-])(c1ccccc1)c1c(occ1C(=O)c1ccccc1)c1ccc(OC)cc1,111,13,0.46153846,0.85714287,7,3.3965087,9.5622644,2299,51,23,48,71.370811,1.4868919,18,7,0.13725491,23,51,1,7,0.13725491,27,0,16.926241,13.660254,10.662477,7.1814094,0,418.46899,30,0,0,24,0,0,0,0,5,0,1,33,21.139618,16.225405,14.519205,10.340901,0,0.37824166,6.044394,160,1.5492752,2.7022538,-2.7022538,0.116994,0.17254214,53.924545,80.970085,22.770269,2.2085397,16.917038,4.1846013,4.1846013,49.019615,104.55203,0,0,0,13.566921,37.024036,0.80510437,0.52440512,0.12994622,0.1948956,0.47559488,0.064949378,313.44507,204.1626,50.590958,75.877197,185.15968,25.286242,2.704,-2.7,2.704,-2.7,0.11686391,0.1725926,0.80510437,0.52440512,0.12994622,0.1948956,0.47559488,0.064949378,313.44507,204.1626,50.590958,75.877197,185.15968,25.286242,0.11686391,0.1725926,23.168043,10.29244,5.0101776,17.087133,7.5054102,3.6242352,4.2748647,61.152275,30.943726,11.674035,3,0,0,0,21,45.583443,0,0,0,294.03064,36.89587,0,5.0190001,10.999887,53.859299,6.8792672,0,30.233366,47.992683,0,275.54541,0,5.2434282,11.24643,81.541252,10.999887,3.1014678,11.614578,8.6343956,266.91101,5.6876111,42.263134,73.580002,0.77310258,389.32227,541.28522,4.8990002,7.0792265,-221.70659,-1751.5521,-23.797291,-9.0530396,9.0530396,-0.62054998,74.914711,14.835654,-4.219759,49.399147,0.063374221,-16.21435,0.065800309,4.3570466,0.37809971,6.1936913,53.618908,8.2514029,-223.44696,-1728.0371,73.10598,-8.9431295,8.9431295,-1.1532201,2.5155818,7289.9941,4.1738029,7.0394053,-206.8972,-1713.2699,-42.952801,-9.0290003,9.0290003,-0.61260998,648.15521,406.72873,241.42648,566.17603,81.979164,1099.7944,651.8515,165.30225,447.94296,0.62751746,0.37248251,0.87351924,0.12648076,1.6968073,1.0057027,417.78082,1.0793542,0.098305136,4.1658545,2.0638402,1.3061473,387.70312
mol908,[S+2]([O-])([O-])(c1ccccc1)C(=NNC=1C(=O)N(N(C)C=1C)c1ccccc1)C(=O)c1cccc2ccccc21,111,15,0.46666667,0.875,8,3.6572754,10.24725,4445,69,22,62,102.23962,1.6490262,24,9,0.13636364,23,66,4,10,0.15151516,39,0,21.514334,16.814955,13.290976,8.6427345,1,524.60101,38,0,0,29,0,0,0,4,4,0,1,42,26.863232,19.794317,18.302568,12.343337,0,0.32014427,6.3923173,206,1.3382348,3.0725303,-3.0725303,0.13561632,0.15136272,82.248901,79.211113,6.6995511,8.6190128,0,17.134132,17.134132,59.92947,162.99269,0,3.8753545,0,27.133842,32.016521,0.81203294,0.57535392,0.11901608,0.18796705,0.42464605,0.068950966,403.57608,285.94788,59.150364,93.418633,211.04684,34.268265,3.0710001,-3.072,3.0710001,-3.072,0.13578638,0.15136719,0.81203294,0.57535392,0.11901608,0.18796705,0.42464605,0.068950966,403.57608,285.94788,59.150364,93.418633,211.04684,34.268265,0.13578638,0.15136719,29.490931,12.886858,6.1330447,21.255432,9.1999311,4.3492408,5.1460137,77.551033,37.928967,14.708593,5,0,0,1,23,68.571404,0,0,9.4210396,342.86255,56.695114,0,4.5246,20.89002,63.241779,30.741484,0,27.047791,56.624424,0,305.08005,0,36.082764,14.6868,95.896118,19.664799,22.440754,8.69907,7.9026761,299.93414,12.068301,73.10247,99.150002,0.76762259,496.99472,683.41003,5.1399999,9.463912,-274.93887,-2543.7307,106.34741,-8.7458897,8.7458897,-0.92249,129.73955,35.533062,1.8535013,74.87101,0.56859225,-17.50783,0.029739646,7.3070607,1.8174713,11.430079,73.017509,9.5886393,-276.72894,-2506.0601,194.12843,-8.9258204,8.9258204,-1.8870699,2.6393363,11463.9,4.6746774,8.5642576,-251.93979,-2485.9075,63.558311,-8.6838999,8.6838999,-0.92534,753.11621,413.30038,339.81586,647.28027,105.83594,1269.2455,1043.9143,73.484528,225.33118,0.548787,0.45121303,0.85946929,0.14053068,1.6853248,1.3861264,517.42401,1.073833,0.11604742,4.5710516,1.8513688,1.5571623,488.53125
mol911,FC(F)(F)C(C(=O)NCC(C)C)C(F)(F)F,111,7,0.42857143,0.75,4,2.7191882,7.7221203,436,21,0,27,50.818439,1.8821645,11,8,0.30769232,0,26,1,8,0.30769232,25,0,8.5378428,5.3618073,4.3705454,2.4289742,0,251.17,16,0,0,8,0,6,0,1,1,0,0,15,13.146264,5.4391575,6.9592309,2.4736323,0,0.521222,4.9068904,76,4.6690006,1.795817,-1.795817,0.22807999,0.19766673,51.580799,4.2653861,0,8.6190128,12.949531,0,18.091003,0,37.495354,0,71.451813,0,13.566921,0.13689101,0.79489815,0.56221503,0.062816367,0.20510186,0.43778497,0.1422855,173.41237,122.65098,13.703812,44.744347,95.50573,31.040535,1.795,-1.798,1.795,-1.798,0.22841226,0.19744161,0.79489815,0.56221503,0.062816367,0.20510186,0.43778497,0.1422855,173.41237,122.65098,13.703812,44.744347,95.50573,31.040535,0.22841226,0.19744161,16,5.5576558,5.7777777,14.040041,4.8314595,4.9876509,4.2396183,26.658724,20.861277,4.4726267,1,0,0,1,13,13.566921,0,0,5.6825762,173.07631,12.949531,0,2.4993999,18.01075,20.777815,23.862217,18.439579,8.8215923,0,0,0,0,156.4127,4.34477,23.862217,89.760681,42.351376,0,0,0,23.698362,66.652031,29.1,1.0224755,218.15671,245.64891,2.20052,5.0761771,-200.19298,-983.83679,-366.64246,-10.54726,10.54726,0.078249998,12.050208,3.7642193,-8.4262066,4.0645657,0.0095289247,-4.0526218,-0.12893929,0.85093677,1.7196519,3.4898965,12.490772,4.9316111,-198.89287,-971.56799,-335.37338,-11.08592,11.08592,-0.25768,0.72879505,2140.9729,2.919589,4.9721813,-182.92548,-940.77753,-371.93524,-10.15669,10.15669,-0.28845999,394.75763,174.88918,219.86844,361.79202,32.965595,313.92609,395.32346,44.979256,81.397369,0.44302928,0.55697072,0.91649157,0.083508447,0.79523754,1.0014334,225.25386,1.3409142,0.076875605,2.8213367,1.2438698,0.78225648,187.3125
mol916,Brc1ccc(cc1)C(=O)OC(C1CCCCC1)C1(OC(C)(C)C(CC1)C(=O)O)C,111,13,0.46153846,0.85714287,7,3.410805,9.456748,2148,49,6,60,85.181786,1.4196965,31,10,0.16129032,6,62,2,10,0.16129032,54,0,19.035368,14.991199,11.310934,8.8490238,0,467.39999,29,0,1,23,0,0,0,0,5,0,0,31,21.233841,15.819627,13.621646,9.7886419,0,0.3796615,5.9541965,154,1.7597314,2.1901977,-2.1901977,0.13430794,0.16638358,111.0954,26.231859,0,0,10.324173,29.416998,0,140.0679,69.72879,0,0,0,27.133842,12.775052,0.81336713,0.58510023,0.093512945,0.18663289,0.41489974,0.093119942,347.12393,249.70558,39.908894,79.650063,177.06842,39.741173,2.1949999,-2.1900001,2.1949999,-2.1900001,0.13394077,0.16621004,0.81336713,0.58510023,0.093512945,0.18663289,0.41489974,0.093119942,347.12393,249.70558,39.908894,79.650063,177.06842,39.741173,0.13394077,0.16621004,23.658689,9.6465025,5.6266351,22.185459,9.0243111,5.2545142,6.9037414,68.210587,40.927418,11.566516,4,0,0,2,22,16.070677,0,0,0,323.07999,31.920755,27.133842,5.6766,0,15.490929,52.330643,25.385227,35.869385,0,0,73.627838,132.07884,145.93214,11.45733,69.724205,0,34.206818,9.6542244,3.0551045,202.65158,15.490929,145.93214,72.830002,0.80926096,426.77402,577.56403,6.2080002,3.9334424,-231.07767,-1991.5273,-216.21596,-9.9879398,9.9879398,-0.75239998,85.857986,22.429878,-1.5434515,49.627403,0.017328616,0.089018993,1.521238,8.7284622,0.3067449,3.5336719,51.170856,4.2633305,-231.49756,-1958.3972,-168.1333,-9.9490995,9.9490995,-0.77601999,0.63679421,9348.9004,4.4723511,3.7810628,-217.95935,-1964.4714,-205.52026,-10.13992,10.13992,-0.72525001,672.53558,384.09628,288.4393,562.6676,109.86798,843.09131,631.68207,95.656967,211.40924,0.57111669,0.42888334,0.83663619,0.16336381,1.2536011,0.93925452,454.89661,1.1339929,0.23974322,2.8580253,2.6685851,1.3993915,412.17188
mol917,O=C(OC)[nH0]1[nH0]c(C)cc1C(=O)OC,111.2,7,0.42857143,0.75,4,2.5671835,7.3371282,294,19,5,24,42.81982,1.7841592,10,7,0.29166666,5,24,2,7,0.29166666,17,0,8.1047707,5.5773501,3.8311639,1.3273503,0,198.17799,14,0,0,8,0,0,0,2,4,0,0,14,10.715178,6.0165076,6.5957541,1.7271802,0,0.59167278,4.8073549,66,2.6442058,1.4715495,-1.4715495,0.26374421,0.21311678,62.791473,36.557255,6.6995511,0,0,0,33.908009,31.002581,0,0,9.4210396,13.566921,16.070677,2.503756,0.68921053,0.34144807,0.15123829,0.31078944,0.65855193,0.15955114,146.47189,72.564972,32.141354,66.049362,139.95628,33.908009,1.47,-1.473,1.47,-1.473,0.26394558,0.21317039,0.68921053,0.34144807,0.15123829,0.31078944,0.65855193,0.15955114,146.47189,72.564972,32.141354,66.049362,139.95628,33.908009,0.26394558,0.21317039,12.071428,5.1855955,2.75,8.8036394,3.6803787,1.9113175,2.3143375,26.15593,18.66007,4.8698068,3,0,0,0,4,36.554882,0,0,0,116.53381,52.314625,0,0.59262002,0,33.501678,21.999775,0,29.375711,70.767738,0,17.643185,0,57.188232,4.6106501,69.724205,18.439579,0,5.513495,0,17.643185,15.0621,104.09375,70.419998,0.82658583,212.52126,239.75488,0.64899999,2.0507555,-123.81778,-632.56427,-83.05069,-10.24581,10.24581,-0.61758,27.179193,4.9138703,0.32882372,14.731168,0.1320371,-2.9632297,0.62656707,1.3562322,1.1037232,5.4193201,14.402344,1.7364072,-124.32459,-631.3736,-122.66,-10.31538,10.31538,-0.56941998,0.38693583,1460.5194,2.7147257,1.7726178,-112.75366,-615.94299,-115.10893,-10.07969,10.07969,-0.81162,408.78641,304.28668,104.49972,334.14481,74.641594,447.30142,153.92809,199.78697,293.37335,0.74436599,0.25563404,0.81740683,0.18259314,1.094218,0.37654895,217.86197,1.0924541,0.038008545,2.5798726,2.2177415,0.50296628,181.40625
mol918,O=C(OC)[N+]1=NC(=CC1C)C(=O)OC,111.2,8,0.5,1,4,2.7228556,7.3122139,306,19,0,24,42.81982,1.7841592,10,7,0.29166666,0,24,4,7,0.29166666,20,0,8.1047707,5.5773501,3.8311639,1.3273503,1,198.17799,14,0,0,8,0,0,0,2,4,0,0,14,10.715178,6.0165076,6.5957541,1.7271802,1,0.59167278,4.8073549,66,2.5310283,1.9510872,-0.95108724,0.3233481,0.32990497,42.0592,44.546772,24.997658,6.6995511,0,0,33.908009,32.314598,9.4210396,0,2.503756,0,13.566921,2.503756,0.7648297,0.2837837,0.075619146,0.23517029,0.71621627,0.15955114,162.54257,60.31007,16.070677,49.978687,152.2112,33.908009,1.975,-0.97600001,1.975,-0.97600001,0.31746835,0.32172132,0.7648297,0.34144807,0.075619146,0.23517029,0.65855193,0.15955114,162.54257,72.564972,16.070677,49.978687,139.95628,33.908009,0.31746835,0.32172132,12.071428,5.1855955,2.75,8.8036394,3.6803787,1.9113175,2.3143375,26.15593,18.66007,4.8058767,3,0,1,0,4,36.554882,0,0,0,116.53381,52.314625,0,-0.02691,0,22.352167,45.861992,0,0,87.43074,18.868406,0,0,57.188232,4.7097402,71.500778,16.663008,0,0,18.868406,0,20.575596,104.09375,67.970001,0.82658583,212.52126,239.75488,0.653,5.4115791,-123.42514,-621.03253,125.75172,-14.80899,15.57152,-11.96658,88.355087,37.96946,8.3312969,20.459703,0.028596722,-43.534565,-8.7910614,30.396465,46.807838,8.2919245,12.128407,4.6065192,-123.92541,-620.37244,89.617142,-15.06007,16.104851,-12.18976,2.1570222,1675.1102,2.9073277,4.3575201,-112.35078,-603.5033,99.146179,-14.89385,15.85396,-12.16273,405.02643,310.03351,94.992943,342.69339,62.333042,604.56531,90.243294,215.04056,514.32202,0.76546484,0.23453516,0.84610128,0.1538987,1.4926565,0.22280841,218.71872,1.1053065,0.033266608,2.9170134,1.9163929,0.53203803,179.29688
mol919,OC12CCCCC2c2ccccc21,111.5,6,0.33333334,0.5,4,2.3490202,7.1188469,216,20,6,27,32.059444,1.1873868,14,1,0.034482758,6,29,0,1,0.034482758,23,0,7.6623921,7.2151785,5.1401091,4.916502,0,174.243,13,0,0,12,0,0,0,0,1,0,0,15,8.8889055,7.888905,6.3223152,5.8223152,0,0.67461002,4.9068904,76,1.8289961,0.83184832,-0.83184832,0.25322121,0.46083251,38.388474,17.061544,0,0,10.324173,0,0,21.819706,66.422241,0,0,0,0,7.7675405,0.88817346,0.59344357,0.048011892,0.11182656,0.4065564,0.06381467,143.69197,96.009491,7.7675405,18.091713,65.774193,10.324173,0.83399999,-0.82999998,0.83399999,-0.82999998,0.25299761,0.46144578,0.88817346,0.59344357,0.048011892,0.11182656,0.4065564,0.06381467,143.69197,96.009491,7.7675405,18.091713,65.774193,10.324173,0.25299761,0.46144578,8.3199997,2.7448015,0.97959185,6.8371387,2.2153327,0.77860755,1.1651183,31.257101,15.304898,5.2233047,1,0,0,1,12,0,0,0,0,133.09358,0,13.566921,2.8569,25.385227,0,0,0,6.37115,0,4.4107962,70.572739,75.473625,0,5.1664801,0,25.385227,0,10.781946,0,146.04636,0,0,20.23,0.68017155,161.78368,256.17508,2.75,1.9439447,-88.797203,-524.98486,19.82057,-9.2339497,9.2339497,0.47393,54.544598,24.701189,0.44412863,26.509472,0.75012052,-0.44200313,-1.6130868,4.5929923,0.022540055,-0.39608854,26.065344,1.4230496,-89.037468,-521.2373,10.22554,-9.1651802,9.1651802,0.26260999,0.39173457,1049.9091,2.4546986,1.8628744,-83.673912,-515.6994,16.01293,-9.3353901,9.3353901,0.36096999,377.13327,246.10513,131.02812,346.6167,30.516569,205.25168,108.75334,115.077,96.498337,0.6525681,0.3474319,0.91908282,0.080917202,0.54424179,0.28836849,202.28467,0.91986734,0.1068851,2.4300542,1.3867825,0.79446453,189.42188
mol921,OC1(CCC(c2ccccc2)c2ccccc21)CC,111.5,9,0.44444445,0.80000001,5,2.8799508,8.2254753,644,33,12,39,44.633476,1.144448,20,4,0.097560972,12,41,0,4,0.097560972,29,0,11.342036,10.894823,7.1114526,6.887846,0,252.35699,19,0,0,18,0,0,0,0,1,0,0,21,13.294683,12.294683,9.2441301,8.7441301,0,0.51875818,5.3923173,102,1.7652339,1.1503806,-1.1503806,0.18308373,0.33376437,42.653858,38.388474,0,0,10.324173,0,0,32.729557,129.04181,0,0,0,0,7.7675405,0.93065798,0.64980984,0.029771479,0.06934204,0.35019013,0.039570555,242.81371,169.53891,7.7675405,18.091713,91.366508,10.324173,1.153,-1.149,1.153,-1.149,0.18300086,0.33420366,0.93065798,0.64980984,0.029771479,0.06934204,0.35019013,0.039570555,242.81371,169.53891,7.7675405,18.091713,91.366508,10.324173,0.18300086,0.33420366,13.959184,5.7800002,2.6122448,10.688371,4.3546562,1.94329,2.4496939,45.81786,21.86414,7.9089546,1,0,0,1,18,0,0,0,0,227.94455,0,13.566921,4.5214,25.385227,0,0,0,9.5567245,0,4.4107962,158.78867,56.605217,33.326015,7.82658,0,25.385227,0,13.967521,0,215.39388,0,33.326015,20.23,0.65539604,260.90543,385.04501,4.961,1.6714647,-125.77982,-912.74854,-15.922,-9.2360201,9.2360201,0.43483999,55.376923,4.0708456,-0.31842783,43.473896,0.019427404,1.0072048,0.35130867,6.59484,0.050825071,0.86660439,43.792324,1.2396572,-126.02179,-903.07361,0.50595999,-9.1742401,9.1742401,0.19066,0.37453571,2458.5461,3.1212711,1.6362463,-118.58512,-899.0354,-12.49158,-9.3631001,9.3631001,0.29355001,482.41711,304.6749,177.74222,453.34778,29.069359,351.29016,204.22581,126.93269,147.06436,0.63155907,0.36844093,0.93974227,0.060257725,0.72818762,0.42333862,293.68167,0.91325122,0.17769466,2.7751672,1.8376416,1.1698396,276.32812
mol924,O=C(O)C1CCC(OC1(C)C)(C)C(O)(CCC)CCC,111.5,9,0.44444445,0.80000001,5,2.9371133,8.3808231,749,36,0,50,62.986092,1.2597219,30,13,0.25999999,0,50,1,13,0.25999999,49,0,13.530914,11.819991,7.7700582,6.7104721,0,286.41199,20,0,0,16,0,0,0,0,4,0,0,20,15.604448,11.897341,9.1169376,6.7551303,0,0.4689956,5.321928,102,2.9956291,1.7855309,-1.7855309,0.14866985,0.21603334,119.43081,0,0,0,20.648346,14.708499,0,91.048286,54.89798,0,0,0,13.566921,18.038837,0.79851156,0.53424865,0.095100768,0.20148844,0.46575135,0.10638767,265.37708,177.55202,31.605757,66.962601,154.78766,35.356846,1.783,-1.785,1.783,-1.785,0.14862591,0.2162465,0.79851156,0.53424865,0.095100768,0.20148844,0.46575135,0.10638767,265.37708,177.55202,31.605757,66.962601,154.78766,35.356846,0.14862591,0.2162465,18.049999,6.405827,3.6213019,17.222233,6.0962777,3.4398048,5.2495756,51.371792,35.670212,7.8767695,4,0,0,3,15,2.503756,0,0,0,244.10176,14.708499,40.700764,3.3662,25.385227,7.7454643,34.862103,25.385227,4.4107962,0,0,0,113.21043,166.63008,7.8694601,34.862103,25.385227,29.796022,0,0,113.21043,7.7454643,166.63008,66.760002,0.68233705,332.33969,419.75146,3.8740001,2.8086231,-162.43585,-1260.6758,-227.12778,-10.43392,10.43392,0.90731001,62.332485,13.16059,-3.0153174,30.221033,0.0016561478,1.6742574,1.0245522,7.5039616,1.3532088,10.420692,33.236351,2.7139168,-163.0834,-1236.6241,-171.88605,-10.80991,10.80991,0.79962999,0.57192242,3252.4102,3.3698227,2.6212006,-153.31261,-1243.2979,-220.41647,-10.72907,10.72907,0.88681,521.53558,367.65302,153.88258,425.56958,95.966011,655.52533,274.68042,213.77045,380.84494,0.7049433,0.2950567,0.81599337,0.18400663,1.2569139,0.52667624,340.94009,0.93771064,0.1907358,2.8433568,1.9019147,1.241788,305.4375
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mol928,S(CC)C(SCC)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C,111.5,11,0.45454547,0.83333331,6,3.2305794,9.7995672,2686,43,0,64,102.34216,1.5990962,32,26,0.41269842,0,63,5,26,0.41269842,58,0,21.040045,14.508072,12.074785,5.6557951,1,496.59799,32,0,0,20,0,0,0,0,10,0,2,31,24.84457,14.894823,14.920029,6.0425467,0,0.32961199,5.9541965,142,6.366364,3.2835779,-3.2835779,0.07901603,0.095233902,200.37303,47.416069,19.619715,0,0,73.542496,0,21.35475,37.495354,39.521236,0,0,67.834602,12.518781,0.70386189,0.34391564,0.15462206,0.29613811,0.65608436,0.14151604,365.78015,178.72473,80.353386,153.89587,340.95132,73.542496,3.279,-3.2820001,3.279,-3.2820001,0.078987494,0.095368676,0.70386189,0.34391564,0.15462206,0.29613811,0.65608436,0.14151604,365.78015,178.72473,80.353386,153.89587,340.95132,73.542496,0.078987494,0.095368676,32,17.4375,14.115738,30.492065,16.58914,13.413805,15.807411,70.357376,53.912624,12.22389,5,0,0,0,17,67.834602,0,0,0,343.00272,86.061279,0,1.6526,0,38.727322,201.32623,55.393387,0,0,0,0,0,297.72119,11.8903,174.31052,0,0,27.015711,0,0,94.120705,297.72119,131.5,0.81886536,519.67603,606.44647,1.58796,1.508619,-286.05957,-2580.1533,-441.7135,-8.2710304,8.2710304,0.34768,48.240524,19.317272,-10.724839,19.759375,0.021584552,2.2209878,-0.49163449,6.8068843,0.70818341,2.8270447,30.484213,0.67354661,-290.17206,-2506.1953,-408.84012,-9.5815897,9.5815897,0.61352998,0.15812264,7465.5864,3.8773007,1.5518824,-267.69812,-2530.3694,-413.12769,-8.8645802,8.8645802,-0.31700999,738.96399,540.06543,198.89853,610.42896,128.53497,1770.8745,652.78497,341.1669,1118.0896,0.73084134,0.26915863,0.82606053,0.17393944,2.3964288,0.88337868,528.94049,1.0869079,0.42786747,3.0826817,2.4077685,2.0164306,456.89062
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mol933,ClC(C)(c1ccc(C)cc1)C(=O)O,112,7,0.42857143,0.75,4,2.5654516,7.098258,240,19,6,24,36.766071,1.5319196,11,5,0.20833333,6,24,1,5,0.20833333,17,0,8.2987566,6.309401,4.3160448,3.3213673,1,198.649,13,0,0,10,1,0,0,0,2,0,0,13,10.060478,7.0604777,5.9423943,4.2876935,0,0.6193822,4.7004399,64,2.5511711,1.064572,-1.064572,0.26754436,0.30970633,25.592316,17.061544,0,0,10.324173,14.708499,0,39.703896,51.228157,29.581947,0,0,13.566921,7.7675405,0.77871412,0.67696786,0.10181813,0.22128586,0.32303211,0.11946774,163.16786,141.84846,21.334461,46.367134,67.686531,25.032671,1.064,-1.0650001,1.064,-1.0650001,0.26785713,0.30985916,0.77871412,0.67696786,0.10181813,0.22128586,0.32303211,0.11946774,163.16786,141.84846,21.334461,46.367134,67.686531,25.032671,0.26785713,0.30985916,11.076923,4.0221605,2.4793389,9.4767551,3.3925633,2.0661604,2.4731147,28.718723,13.403277,5.2922564,2,0,0,2,10,0,0,0,0,156.0499,14.708499,27.133842,2.84512,0,7.7454643,23.862217,25.385227,6.37115,0,0,70.572739,0,105.80067,5.2136798,23.862217,0,25.385227,6.37115,0,70.572739,7.7454643,105.80067,37.299999,0.78752828,209.53499,252.24364,2.9630001,3.3780804,-106.09971,-542.79236,-79.065262,-9.6298304,9.6298304,-0.30249,34.151085,3.0492473,0.26551929,26.543812,0.033709906,-2.338459,0.49625462,3.9137461,0.87876827,0.11431497,26.278294,2.8199115,-105.52344,-537.6925,-74.387199,-9.6941099,9.6941099,-0.69580001,0.53196043,1423.5424,2.6769607,3.3524508,-97.963921,-531.33563,-86.32618,-9.7116404,9.7116404,-0.42142999,388.60187,186.08456,202.51732,310.53961,78.062279,197.99397,215.68095,16.432768,17.686981,0.47885656,0.52114344,0.79912019,0.20087983,0.50950336,0.55501777,212.79622,1.0303538,0.071091764,2.6640325,1.3886757,0.71031201,192.79688
mol934,O=C(N)NN=C(C)C(=O)C(C)Cc1ccccc1,112,11,0.45454547,0.83333331,6,3.247695,8.0179014,693,22,6,35,55.177433,1.5764982,17,9,0.25714287,6,35,3,10,0.2857143,26,0,10.512269,8.1712084,5.6826477,4.2885108,0,247.29799,18,0,0,13,0,0,0,3,2,0,0,18,13.543606,9.1293917,8.5029078,5.4543605,0,0.50325835,5.1699252,82,2.284668,1.7258375,-1.7258375,0.19335066,0.20316593,38.388474,21.326929,6.6995511,34.315559,0,0,17.440542,29.65753,80.022194,0,9.4210396,17.442276,13.566921,6.6511192,0.79958379,0.57018101,0.1369804,0.20041621,0.42981899,0.063435808,219.83128,156.76108,37.660316,55.100857,118.17106,17.440542,1.727,-1.729,1.727,-1.729,0.19339895,0.20300752,0.79958379,0.57018101,0.1369804,0.20041621,0.42981899,0.063435808,219.83128,156.76108,37.660316,55.100857,118.17106,17.440542,0.19339895,0.20300752,16.055555,8.2268429,6.1440001,11.822047,5.9386692,4.3702898,3.9004014,39.11948,20.500519,7.0368986,3,0,0,2,10,36.554882,0,0,27.163528,158.08495,32.598614,0,1.47847,50.785416,13.274315,23.862217,0,7.5963712,35.531414,0,88.215919,0,90.514244,7.0145102,47.724434,16.663008,22.299025,3.185575,32.897186,107.08433,13.274315,66.652031,84.550003,0.72345281,274.93213,341.83017,1.346,2.4312673,-137.00803,-851.00525,-25.620291,-9.5712795,9.5712795,0.04572,40.690647,7.2586279,-4.5402474,21.42695,0.0030636864,-3.5377972,0.60114408,2.2494564,0.88129383,9.1514044,25.967199,2.4951708,-137.37979,-845.81665,-25.39599,-9.47931,9.47931,-0.054060001,0.43452322,3004.3394,3.4854929,2.4254591,-124.7039,-831.54352,-31.025379,-9.5812702,9.5812702,-0.24338,489.08585,285.72751,203.35834,388.9101,100.17576,493.45142,351.60657,82.369186,141.84486,0.5842073,0.4157927,0.79517758,0.20482245,1.008926,0.71890563,291.61246,1.005468,0.096371479,2.9656515,1.9243599,0.92064965,245.95312
mol935,O=C(N)NN=C(C)C(C)Cc1ccccc1,112,10,0.5,1,5,3.1279955,7.6687212,505,18,6,33,49.203701,1.4910213,17,8,0.24242425,6,33,2,9,0.27272728,25,0,9.6040201,7.6712084,5.2285237,4.0385108,1,219.28799,16,0,0,12,0,0,0,3,1,0,0,16,11.966255,8.552042,7.5922241,5.121027,0,0.54356444,5,72,2.1976259,1.4543265,-1.4543265,0.22944112,0.24109544,45.088024,21.326929,0,25.857038,0,0,17.440542,29.65753,80.022194,0,9.4210396,17.442276,0,6.6511192,0.83577365,0.56619364,0.09526594,0.16422632,0.43380636,0.068960384,211.37276,143.19417,24.093395,41.533936,109.71254,17.440542,1.456,-1.457,1.456,-1.457,0.2293956,0.24090597,0.83577365,0.56619364,0.09526594,0.16422632,0.43380636,0.068960384,211.37276,143.19417,24.093395,41.533936,109.71254,17.440542,0.2293956,0.24090597,14.0625,7.3499999,5.7777777,10.59404,5.4229527,4.1964908,3.5906863,36.55748,19.542519,6.4626274,2,0,0,2,10,22.987961,0,0,27.163528,158.08495,24.140093,0,1.9093699,50.785416,7.5867038,0,0,7.5963712,35.531414,0,88.215919,0,90.514244,6.5138102,23.862217,16.663008,22.299025,3.185575,32.897186,107.08433,7.5867038,66.652031,67.480003,0.69346184,252.90669,316.22217,1.791,5.1772623,-117.55951,-700.07593,11.32267,-9.2025995,9.2025995,0.48521999,35.902634,7.2639723,-4.3151212,20.177179,0.0023395151,-5.2666974,0.29467273,2.5556023,0.62073988,5.6088691,24.4923,4.7198782,-117.86898,-697.52332,10.77031,-9.2492304,9.2492304,0.23872,0.72713012,2909.4468,3.6424851,5.2957716,-106.82793,-682.29907,8.1856003,-9.1450901,9.1450901,0.32949001,467.83496,296.63019,170.92136,395.33344,72.501526,431.89359,249.03241,125.70885,182.86116,0.63404882,0.36534542,0.84502757,0.15497245,0.9231751,0.53230828,268.70874,0.95375001,0.0615802,3.3949847,1.4971724,0.84247768,229.92188
mol936,O=C(OC1(C#N)Cc2ccccc21)c1ccccc1,112,10,0.5,1,5,3.0585518,8.2018414,704,28,12,30,43.152969,1.4384323,11,4,0.125,12,32,1,4,0.125,18,1,10.166969,8.9032593,6.0311198,5.1951408,0,249.269,19,0,0,16,0,0,0,1,2,0,0,21,13.294683,10.587576,9.2499485,7.2036901,0,0.51875818,5.3923173,102,1.6050349,1.2902001,-1.2902001,0.22910531,0.22058496,21.649164,38.388474,20.299505,0,0,14.708499,0,26.718348,85.784325,0,17.742489,0,16.070677,0,0.87247688,0.60621041,0.066583432,0.12752315,0.39378962,0.060939711,210.58231,146.31584,16.070677,30.779177,95.045647,14.708499,1.293,-1.29,1.293,-1.29,0.22892497,0.22093023,0.87247688,0.60621041,0.066583432,0.12752315,0.39378962,0.060939711,210.58231,146.31584,16.070677,30.779177,95.045647,14.708499,0.22892497,0.22093023,13.959184,5.7800002,2.6122448,9.2644558,3.7395315,1.6565119,1.8234066,38.198723,15.559277,7.2981987,2,0,0,0,15,31.30941,0,0,0,185.01007,17.212255,0,3.130054,0,7.7454643,10.999887,47.661102,33.418941,18.868406,0,158.78867,0,0,6.9411502,34.862103,31.059357,0,26.158472,0,177.65706,7.7454643,0,50.09,0.73205554,241.36148,340.50558,3.2160001,4.2544742,-132.0108,-815.19122,52.007,-9.6701202,9.6701202,-0.54483998,52.819397,10.674912,0.21607432,37.526421,0.0026541548,-1.9014739,-0.50556892,3.6871057,0.23225045,1.4338748,37.310345,4.1942964,-132.22758,-807.94684,35.00708,-9.5864601,9.5864601,-0.61124998,0.58540523,2745.1799,3.3185723,4.4707022,-121.91,-796.66266,44.945251,-9.8079205,9.8079205,-0.64052999,483.48483,253.03038,230.45447,463.17126,20.313576,327.16827,297.28625,22.575911,29.882017,0.52334708,0.47665292,0.9579851,0.042014915,0.67668778,0.61488229,273.66928,1.0275823,0.12309647,3.3086126,1.4687566,1.1608303,242.57812
mol937,ClC1Cc2c1c(OC)c(C)c(C)c2OC,112.5,7,0.42857143,0.75,4,2.4812305,7.556572,326,26,6,30,43.583809,1.4527936,15,6,0.19354838,6,31,0,6,0.19354838,25,0,10.234847,8.2844572,5.4298754,3.5504768,1,226.70299,15,0,0,12,1,0,0,0,2,0,0,16,11.162772,8.748559,7.1125908,4.3045306,0,0.59002918,5,80,2.2001097,0.92725635,-0.92725635,0.090531006,0.37460935,86.326942,47.740898,0,0,0,0,0,52.822289,0,29.581947,0,0,0,5.0075121,0.97739065,0.3946718,0.022609362,0.022609362,0.6053282,0,216.47208,87.411743,5.0075121,5.0075121,134.06784,0,0.92900002,-0.926,0.92900002,-0.926,0.090419807,0.37473002,0.97739065,0.3946718,0.022609362,0.022609362,0.6053282,0,216.47208,87.411743,5.0075121,5.0075121,134.06784,0,0.090419807,0.37473002,11.484375,4.1076388,1.5555556,10.721979,3.8149538,1.438566,2.7269237,34.905895,20.650105,6.1444283,0,0,0,0,11,0,0,0,0,188.8781,21.924551,0,3.25211,21.999775,0,0,0,12.7423,89.636139,0,0,4.7258277,116.28753,6.1429,0,21.999775,0,27.954983,0,18.868406,0,176.56841,18.459999,0.7586413,221.47958,298.82764,3.1570001,2.2780364,-119.50706,-700.53113,-35.398178,-8.6736202,8.6736202,0.054409999,58.210648,18.683979,0.014853041,31.141092,0.035233423,-2.8889215,0.17245159,3.5854745,0.042111099,4.5924163,31.12624,2.5365994,-119.03413,-692.91229,-53.181141,-8.7740803,8.7740803,-0.39028999,0.60627282,1776.1263,2.7990348,2.0601418,-110.83121,-688.27417,-42.886681,-8.7476501,8.7476501,-0.027380001,423.96866,300.76465,123.20403,416.44946,7.5192118,279.41034,114.08692,177.56061,165.32343,0.70940298,0.29059699,0.9822647,0.017735301,0.65903538,0.26909283,248.77162,1.0196775,0.077897787,2.3280988,2.1392951,0.6497764,222.32812
mol940,O=C(OCCOc1ccc(cc1)C=CC(=O)c1ccccc1)c1ccc(OC)cc1,112.5,21,0.47619048,0.90909094,11,4.1432829,9.4489775,3379,41,18,52,70.609322,1.3578717,22,11,0.2037037,18,54,3,12,0.22222222,33,0,16.615709,14.574468,9.4703207,7.4641018,1,402.44598,30,0,0,25,0,0,0,0,5,0,0,32,21.183588,17.062267,14.652199,10.565646,0,0.37005648,6,146,1.1983012,2.2425613,-2.2425613,0.13104682,0.15514041,29.414736,140.65811,0,8.458519,0,14.708499,0,87.992867,98.03923,0,0,0,27.133842,7.5112681,0.88076448,0.53314352,0.083700605,0.1192355,0.46685648,0.035534892,364.56348,220.67722,34.645111,49.353611,193.23987,14.708499,2.2420001,-2.2409999,2.2420001,-2.2409999,0.13113292,0.15528782,0.88076448,0.53314352,0.083700605,0.1192355,0.46685648,0.035534892,364.56348,220.67722,34.645111,49.353611,193.23987,14.708499,0.13113292,0.15528782,24.638672,13.525283,8.4672003,17.421047,9.4396381,5.8551807,5.4816127,62.679447,31.714554,11.661332,2,0,0,0,21,27.133842,0,0,0,323.52841,47.595325,0,4.8270998,21.999775,13.433075,10.999887,41.852516,57.281158,35.383869,0,247.00458,17.643185,10.486856,11.502,58.724319,21.999775,0,20.043581,0,247.00458,72.92878,35.383869,61.830002,0.72089082,413.91708,558.26202,5.2857399,6.8529987,-221.31209,-1541.0295,-94.518639,-9.0060396,9.0060396,-0.55997998,102.79454,21.026302,-1.3233203,66.420204,0.02976417,-2.5414004,1.7913244,4.5805693,0.28602105,8.9463739,67.74353,6.4263515,-221.83856,-1528.2883,-93.577042,-8.9051199,8.9051199,-0.56555003,0.67801309,17374.859,6.5706272,6.2117815,-206.71228,-1517.5304,-91.329491,-9.1029797,9.1029797,-0.62557,748.15802,445.76602,302.392,661.97296,86.185043,999.40747,677.66046,143.37405,321.74701,0.59581804,0.40418199,0.88480371,0.11519632,1.335824,0.90577179,445.20621,0.99265981,0.0084537435,6.4799042,2.0376942,0.59578985,405.42188
mol941,O(CC)c1ccc(N=C(Nc2ccc(OCC)cc2)CNc2ccc(OCC)cc2)cc1,112.5,17,0.47058824,0.8888889,9,3.8690922,9.7109547,3450,43,18,63,91.267342,1.4486879,31,15,0.23076923,18,65,1,16,0.24615385,46,0,18.928589,16.25663,10.968141,7.9389753,0,433.552,32,0,0,26,0,0,0,3,3,0,0,34,22.597801,18.35516,15.694534,10.428548,0,0.35236704,6.0874629,154,1.44998,2.4161122,-2.4161122,0.069134891,0.14277609,51.787575,175.42903,19.809576,8.6190128,0,0,0,203.30188,0,0,0,5.6825762,0.13689101,7.6481595,0.97149193,0.45885429,0.02850806,0.02850806,0.54114574,0,458.94708,216.7695,13.467627,13.467627,255.6452,0,2.4089999,-2.4159999,2.4089999,-2.4159999,0.069323368,0.14279801,0.97149193,0.45885429,0.02850806,0.02850806,0.54114574,0,458.94708,216.7695,13.467627,13.467627,255.6452,0,0.069323368,0.14279801,26.602076,15.089237,9.6523666,20.427286,11.481576,7.2974463,7.3292947,72.136581,42.277416,12.902291,1,0,0,2,19,5.6825762,0,0,11.365152,364.40222,64.176041,0,6.1368999,32.999664,38.349422,0,81.218353,0,16.78553,0,211.71822,0,123.97857,13.20404,0,49.785194,0,15.730285,44.291744,211.71822,83.546272,99.978043,64.110001,0.69008213,472.4147,628.26141,5.263,3.6370609,-231.37839,-1870.8575,-12.61345,-8.1426096,8.1426096,0.30333999,110.24957,33.356289,-5.5581641,63.577351,0.048342779,-1.6223738,1.2453274,6.328742,0.79098892,5.693511,69.135513,3.3568952,-231.96883,-1856.2687,-17.75828,-8.2638302,8.2638302,0.10878,0.69582891,13281.07,5.5347238,2.9154603,-213.54012,-1839.7695,-25.104019,-8.1569099,8.1569099,0.12977999,840.34381,572.63403,267.70981,822.21765,18.126169,1379.4753,646.78693,304.92419,732.68848,0.68142825,0.31857175,0.97843003,0.021569945,1.6415607,0.76966935,508.23608,0.96677214,0.043264374,5.0665703,3.3590133,1.0538511,448.45312
mol943,O=C1OC(Cc2ccccc12)(C(=O)OC)C(=O)OC,112.8,8,0.5,1,4,2.7559884,8.248929,624,35,6,31,46.945045,1.5143563,12,6,0.1875,6,32,3,6,0.1875,23,0,10.465998,8.0165081,5.5298228,3.284457,1,264.233,19,0,0,13,0,0,0,0,6,0,0,20,14.043606,8.9222851,9.0468779,4.3223152,0,0.5023343,5.321928,98,2.2476184,1.9566042,-1.9566042,0.15596834,0.1614698,69.435936,42.653858,0,0,0,14.708499,29.416998,14.463444,36.764713,0,0,0,43.204517,5.0075121,0.63882047,0.38896167,0.18858203,0.36117953,0.61103833,0.1725975,163.31796,99.440186,48.212032,92.337532,156.2153,44.125496,1.9579999,-1.957,1.9579999,-1.957,0.1557712,0.16147164,0.63882047,0.38896167,0.18858203,0.36117953,0.61103833,0.1725975,163.31796,99.440186,48.212032,92.337532,156.2153,44.125496,0.1557712,0.16147164,15.39,6.1854935,2.7412255,11.532626,4.5545101,1.9908497,2.764498,35.693516,21.740484,6.5355854,3,0,0,0,10,40.700764,0,0,0,154.77641,51.636765,0,0.48427001,0,23.236393,80.724098,0,30.233366,89.636139,0,70.572739,0,0,6.23245,104.58631,0,0,6.37115,0,89.441139,23.236393,70.767738,78.900002,0.82187873,255.65549,321.49875,1.478,7.2650652,-162.68863,-1002.5508,-202.83296,-10.18958,10.18958,-0.73106003,57.035469,11.165331,3.8922956,38.289249,0.059222519,-3.0728183,0.5067035,3.1779413,0.5991044,3.8370214,34.396954,7.2783394,-163.23241,-993.84454,-200.64697,-10.0705,10.0705,-0.88006997,1.0121884,2258.812,2.9237924,6.9407234,-151.20221,-984.60785,-206.37971,-10.24834,10.24834,-0.79154998,467.10184,307.58105,159.52078,355.10483,111.99702,602.24371,312.18219,148.06027,290.06152,0.65848821,0.34151179,0.76023,0.23977003,1.2893199,0.6683386,266.90823,1.1184466,0.22906461,2.739229,1.5776051,1.3110141,236.25
mol947,S=C(N1CCCCC1)c1ccc2OCOc2c1,113,9,0.44444445,0.80000001,5,2.9572878,7.864327,519,24,6,32,51.290924,1.6028414,15,2,0.05882353,6,34,1,2,0.05882353,27,0,10.463146,7.9746914,6.4420671,3.9880338,0,249.334,17,0,0,13,0,0,0,1,2,0,1,19,11.664926,8.6733618,8.3433371,4.7996597,0,0.56150466,5.2479277,90,1.5684507,1.1974905,-1.1974905,0.13363867,0.26309294,69.038513,21.326929,48.301552,21.201273,0,0,0,52.796585,20.956217,0,0,0,0,5.0075121,0.97901547,0.33005399,0.020984545,0.020984545,0.66994601,0,233.62106,78.760315,5.0075121,5.0075121,159.86826,0,1.199,-1.197,1.199,-1.197,0.13344453,0.2631579,0.97901547,0.33005399,0.020984545,0.020984545,0.66994601,0,233.62106,78.760315,5.0075121,5.0075121,159.86826,0,0.13344453,0.2631579,12.055402,5.3254437,2.5599999,10.856484,4.7624998,2.2767205,3.0414121,38.485893,23.350105,6.9649286,1,0,0,0,10,31.384512,0,0,0,165.96698,30.600164,0,2.3487,21.999775,3.8376627,0,59.86327,3.185575,0,0,52.929554,56.605217,55.678886,6.9689999,0,25.12409,0,13.672431,0,109.53477,60.576618,45.192028,53.790001,0.765154,238.62859,325.86118,2.3410001,5.1947432,-126.26945,-787.96014,-18.21394,-8.2895603,8.2895603,-0.33759999,50.207413,8.0884752,0.29388142,33.119137,0.010691602,-1.4105155,0.98247486,4.0953665,0.057677601,3.911267,32.825256,4.0784745,-128.09372,-786.4494,-30.702591,-8.8059196,8.8059196,-0.45429,0.26655415,2646.5403,3.2579808,5.9206562,-117.32684,-770.42877,-14.24989,-8.4896002,8.4896002,-0.75630999,458.88232,365.86038,93.02195,427.31775,31.564554,438.6666,111.34727,272.83841,327.31931,0.79728585,0.20271417,0.93121427,0.068785727,0.95594573,0.24264887,264.52472,1.0497583,0.11695472,3.1899846,1.2542983,1.0909314,237.51562
mol952,S1c2[nH0][nH0]c([nH0]2N=C1C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,113,15,0.46666667,0.875,8,3.6465092,8.9508381,1699,36,17,36,64.967041,1.8046401,11,4,0.1025641,17,39,3,5,0.12820514,19,0,13.628162,9.350853,8.2242689,4.8927345,0,349.37399,25,0,0,17,0,0,0,5,2,0,1,28,17.225405,11.242276,12.20351,7.0993195,0,0.43513325,5.8073549,134,1.2438006,1.6177205,-1.6177205,0.16762066,0.1596874,26.718348,50.947281,8.6756124,11.190562,13.166624,6.6995511,0,58.733868,73.529427,18.842079,9.4210396,0,33.931049,0,0.82749307,0.62355,0.10880377,0.17250693,0.37645,0.063703157,258.05823,194.45746,33.931049,53.797222,117.39798,19.866175,1.618,-1.618,1.618,-1.618,0.16749074,0.15945612,0.82749307,0.62355,0.10880377,0.17250693,0.37645,0.063703157,258.05823,194.45746,33.931049,53.797222,117.39798,19.866175,0.16749074,0.15945612,18.367348,8.3471403,4.2958579,12.585106,5.6210914,2.8553741,2.8296814,47.258724,18.861277,9.4838181,3,0,0,0,15,28.263119,0,0,0,202.09917,73.663399,0,3.6059999,0,43.310108,0,50.935009,3.185575,17.356087,0,181.94534,17.643185,34.976288,9.6279402,7.0856161,51.765594,51.628086,3.185575,8.2702427,176.43184,18.765091,32.21954,88.889999,0.82552314,311.85544,423.21527,4.671,8.9211054,-181.67126,-1173.9047,210.40732,-9.2123604,9.2123604,-1.79995,70.455902,19.639105,-1.0098346,42.986237,0.017126083,-6.02739,0.53540003,5.1062522,0.40597728,2.1717813,43.996071,8.2921391,-183.45007,-1170.3264,160.59972,-9.5972004,9.5972004,-1.8039401,1.1511763,8125.9873,4.8227282,8.7636375,-163.08136,-1140.9252,173.91174,-9.58043,9.58043,-2.0787101,582.88214,265.55603,317.32611,482.98456,99.897568,429.66968,513.43365,51.770058,83.763954,0.45559132,0.54440868,0.82861447,0.17138554,0.73714674,0.88085324,335.13907,1.1360024,0.013653857,4.7472572,1.8334167,0.55471563,307.54688
mol953,O=C(Nc1ccccc1C=Cc1ccccc1)C,113,10,0.5,1,5,3.1486831,8.0286398,666,22,12,33,43.861649,1.3291408,15,5,0.14705883,12,34,2,6,0.17647059,20,0,10.259101,9.350853,5.8528419,5.1487174,0,237.302,18,0,0,16,0,0,0,1,1,0,0,19,12.794683,11.087576,8.7540197,7.3601732,0,0.52150291,5.2479277,86,1.7483493,1.2362489,-1.2362489,0.1796957,0.26357657,38.243385,46.919247,0,8.6190128,12.949531,0,0,16.671984,122.54904,0,0,0,13.566921,0.13689101,0.89735132,0.58895165,0.052776795,0.10264867,0.41104835,0.049871869,233.00267,152.92484,13.703812,26.653343,106.73118,12.949531,1.235,-1.238,1.235,-1.238,0.17975709,0.26332796,0.89735132,0.58895165,0.052776795,0.10264867,0.41104835,0.049871869,233.00267,152.92484,13.703812,26.653343,106.73118,12.949531,0.17975709,0.26332796,14.409972,7.5555553,4.8979592,9.7397804,4.9769053,3.1650367,2.6929979,40.063896,18.016106,7.4689522,1,0,0,1,14,13.566921,0,0,5.6825762,207.71896,19.649082,0,3.8153999,0,23.269535,23.862217,0,6.37115,0,0,158.78867,35.286369,36.082764,7.6115699,23.862217,0,0,6.37115,20.767498,158.78867,40.545151,33.326015,29.1,0.67200607,259.65601,353.12479,3.799,3.5061131,-120.60982,-745.91785,29.738729,-8.7068596,8.7068596,-0.1295,55.038719,4.2268596,-2.7666776,36.757767,0.020111186,-1.377969,0.67280203,3.5085182,0.3210257,9.852664,39.524445,3.0886881,-120.80038,-741.85138,28.7658,-8.6902504,8.6902504,-0.1173,0.49790919,3105.6238,3.6176267,3.3699141,-111.95456,-730.51282,21.52042,-8.6744099,8.6744099,-0.24879,494.81641,297.88934,196.92708,454.95679,39.859623,367.89334,243.79572,100.96228,124.09763,0.60201991,0.39798006,0.91944563,0.080554366,0.74349463,0.49269933,283.87268,0.94695896,0.024736943,3.2514851,2.1346841,0.51139301,250.59375
mol954,[P+]([O-])(OCCCCN1C(=O)c2ccccc2C1=O)(C)CCCCN1C(=O)c2ccccc2C1=O,113.5,19,0.47368422,0.89999998,10,4.0986214,9.8260183,4442,55,12,61,99.786835,1.6358497,27,12,0.1875,12,64,4,12,0.1875,48,0,19.961214,15.275657,13.672524,7.6547008,0,482.47299,34,0,0,25,0,0,0,2,6,1,0,37,24.294317,16.93251,16.299332,9.6329927,0,0.34317648,6.2094536,180,1.0871291,2.9493904,-2.9493904,0.08880493,0.14013197,106.36825,74.506004,8.6209278,0,0,51.798122,0,98.776161,49.019615,0,0,0,54.267685,20.395109,0.72730911,0.47969308,0.16099729,0.27269089,0.52030689,0.11169362,337.29095,222.45857,74.662788,126.46091,241.2933,51.798122,2.951,-2.9519999,2.951,-2.9519999,0.088783465,0.13990515,0.72730911,0.47969308,0.16099729,0.27269089,0.52030689,0.11169362,337.29095,222.45857,74.662788,126.46091,241.2933,51.798122,0.088783465,0.13990515,27.046019,12.029903,6.2971635,22.001898,9.7217503,5.0653062,6.2910867,72.645409,47.66259,13.091598,6,0,0,0,21,74.662788,0,0,0,309.45154,60.419052,0,2.9935,22.433765,27.283762,6.9216304,73.844658,108.19116,30.496851,0,141.14548,75.473625,12.904102,12.5749,124.80426,6.2486277,0,12.7423,0,216.61909,94.879791,43.400951,101.06,0.77647775,463.75186,621.36096,2.641,3.442081,-261.81775,-2013.4866,-205.09335,-10.23666,10.23666,-1.15971,49.958477,36.566704,-10.382309,27.722294,0.033243917,-9.1403999,-2.8513925,3.919663,0.67811567,-15.432035,38.104603,3.6987622,-263.73398,-1990.8745,-178.54849,-9.8421097,9.8421097,-1.17064,1.2014469,22850.881,6.8820047,2.8479404,-242.29924,-1970.4677,-225.19221,-9.9285803,9.9285803,-1.17852,812.88336,504.99756,307.88577,628.7594,184.12392,1490.2478,908.87885,197.11177,581.36896,0.62124234,0.37875766,0.77349281,0.22650719,1.8332862,1.1180925,500.37347,1.0829921,0.029587664,6.663559,1.3883489,1.1462032,445.5
mol961,Brc1cccc(NC(=O)c2[nH0]cc([nH0]c2)C(C)(C)C)c1,113.5,11,0.45454547,0.83333331,6,3.3146966,8.313098,898,28,12,36,58.759052,1.6321959,16,7,0.1891892,12,37,1,7,0.1891892,24,0,13.230738,9.4641018,7.0484333,4.3987174,0,334.21698,20,0,1,15,0,0,0,3,1,0,0,21,14.750712,10.629392,9.3591919,5.5714984,0,0.48464775,5.3923173,102,1.7622281,1.4715708,-1.4715708,0.18764393,0.21800841,47.340233,65.783699,6.6995511,8.6190128,0,12.949531,0,36.764713,112.12279,0,0,5.6825762,19.249496,0.13689101,0.87943977,0.55163246,0.079496063,0.12056026,0.44836754,0.041064192,277.32999,173.95647,25.068964,38.018494,141.39203,12.949531,1.474,-1.474,1.474,-1.474,0.18724559,0.21777476,0.87943977,0.55163246,0.079496063,0.12056026,0.44836754,0.041064192,277.32999,173.95647,25.068964,38.018494,141.39203,12.949531,0.18724559,0.21777476,16.371881,6.8400002,4.7647057,13.595332,5.620719,3.8853939,3.8207769,44.220688,23.039312,8.338666,3,0,0,1,12,24.932074,0,0,5.6825762,237.93539,33.048183,0,3.8622,0,56.840595,0,0,29.375711,0,0,108.05656,0,148.68889,8.3551197,23.862217,33.57106,0,5.513495,23.822603,105.00145,5.2587838,145.93214,54.880001,0.84763813,315.34848,394.29208,2.8445301,3.5869107,-148.93619,-932.20734,32.413582,-9.0869799,9.0869799,-0.89335001,67.179695,6.1437583,2.9935968,47.025059,0.021875599,-1.3860456,1.329823,4.6124029,1.5509443,8.0467777,44.031464,3.1612906,-148.94469,-925.99646,28.89838,-8.9942904,8.9942904,-1.06276,0.39732715,6914.5869,4.5485067,3.4162524,-136.91245,-912.92828,18.670019,-9.0013199,9.0013199,-1.02426,552.52368,306.8573,245.66637,497.47693,55.046719,452.30765,362.11221,61.190926,90.195427,0.55537403,0.44462597,0.90037221,0.099627808,0.81862134,0.6553787,322.40884,1.1431718,0.046003547,4.2900729,1.3178293,0.92015356,292.35938
mol963,O=C1N2C=CC=CC2=Cc2cc(C)cc(C)c12,113.5,8,0.5,1,4,2.6874769,7.9063091,458,30,6,30,40.497643,1.3499215,13,2,0.0625,6,32,4,2,0.0625,22,0,9.8969135,9.0414515,5.6802626,4.7707257,0,223.27499,17,0,0,15,0,0,0,1,1,0,0,19,11.991199,10.413849,8.1647034,6.5124388,0,0.56150466,5.2479277,94,1.8109149,1.0031157,-1.0031157,0.26288775,0.28277618,44.546772,36.557255,0,0,0,12.949531,0,80.885689,36.764713,0,0,0,13.566921,0,0.88229084,0.58248681,0.060224921,0.11770919,0.41751316,0.057484265,198.75443,131.21732,13.566921,26.516451,94.053558,12.949531,1.0039999,-1.0039999,1.0039999,-1.0039999,0.26294822,0.28286853,0.88229084,0.58248681,0.060224921,0.11770919,0.41751316,0.057484265,198.75443,131.21732,13.566921,26.516451,94.053558,12.949531,0.26294822,0.28286853,12.055402,4.5918369,2.0618014,8.0929604,2.9975076,1.3159988,1.426983,36.97031,17.149691,6.7490835,1,0,0,0,13,13.566921,0,0,0,182.80153,19.649082,0,3.18364,0,8.3830976,0,0,36.604515,2.7567475,0,105.43027,17.643185,66.652031,6.83425,23.862217,3.1243138,0,15.499047,0,105.43027,22.901968,66.652031,20.309999,0.69271868,225.27087,322.31699,3.165,2.2012284,-113.86311,-711.81287,26.638519,-7.8648,7.8648,-0.5485,55.849159,4.3501344,-0.20749736,45.595703,0.0025885534,-2.4984138,1.5843296,4.4408813,0.090871103,-0.1244758,45.8032,2.0960643,-114.04079,-707.61023,20.417379,-7.9170399,7.9170399,-0.65243,0.50949997,2018.9706,3.0070798,2.1510468,-105.50208,-696.09137,9.8150597,-7.9327502,7.9327502,-0.71754003,439.52048,266.1572,173.36327,411.3479,28.172579,267.22183,174.05672,92.79393,93.165108,0.60556269,0.39443731,0.93590158,0.064098448,0.60798496,0.39601505,241.66956,0.94677001,0.011335386,3.0723693,1.8689528,0.32710832,235.82812
mol973,S=C1SC(=Cc2ccccc2)C(=O)N1CN1CCCCC1,114,12,0.5,1,6,3.3057654,8.473381,986,29,6,39,63.072037,1.6172317,18,3,0.073170729,6,41,3,4,0.097560972,32,0,13.458907,9.7067423,8.4913998,4.7380338,0,318.465,21,0,0,16,0,0,0,2,1,0,2,23,14.656489,10.794683,10.237184,5.9663267,0,0.48250595,5.523562,108,1.5121633,1.4123149,-1.4123149,0.18854071,0.21158087,79.690186,55.991024,31.384512,0,0,12.949531,0,31.86607,89.73645,0,0,0,13.566921,0,0.91587013,0.42885789,0.043044351,0.084129885,0.57114214,0.041085534,288.66824,135.16945,13.566921,26.516451,180.01526,12.949531,1.413,-1.414,1.413,-1.414,0.18825194,0.21145687,0.91587013,0.42885789,0.043044351,0.084129885,0.57114214,0.041085534,288.66824,135.16945,13.566921,26.516451,180.01526,12.949531,0.18825194,0.21145687,15.879017,7.5130072,4.0500002,14.469584,6.8127332,3.6587551,4.6941628,48.964275,28.015726,9.075407,3,0,0,0,15,44.951431,0,0,0,233.81973,23.601206,0,2.8752,0,11.507411,23.862217,54.889908,3.185575,1.5507339,0,88.215919,74.248398,77.411568,9.1746998,23.862217,6.2486277,0,4.7363091,0,144.82114,77.791878,77.411568,55.639999,0.77037638,315.18469,413.38885,3.527,1.9716607,-148.21361,-1048.5876,47.218391,-8.8383398,8.8383398,-1.2442,46.561192,12.993839,0.70629305,36.633583,0.059833094,-0.33936706,0.2670995,3.1501975,0.71422327,-6.5433602,35.927292,2.5850639,-151.49059,-1044.3278,29.04038,-9.2315598,9.2315598,-1.03116,0.5590201,4410.2456,3.7213502,3.2281501,-137.11261,-1022.1105,44.99947,-9.0063896,9.0063896,-1.7123801,555.18823,377.11597,169.89975,532.81885,22.369385,532.86487,240.23825,207.21623,292.62662,0.67925787,0.3060219,0.95970845,0.040291533,0.95979136,0.43271494,335.12167,1.0632113,0.11945772,3.6817496,1.5833757,1.2725105,299.53125
mol975,O=C(OC)C1(C=C(OC)c2ccccc21)C(=O)OC,114.4,7,0.42857143,0.75,4,2.6279781,8.2648401,603,36,6,33,48.249428,1.4621038,14,8,0.23529412,6,34,3,8,0.23529412,25,0,10.927993,8.8867512,5.6500659,3.4047005,1,262.26099,19,0,0,14,0,0,0,0,5,0,0,20,14.043606,9.9222851,9.1117563,4.6109905,0,0.5023343,5.321928,98,2.3670912,1.7712238,-1.7712238,0.16163652,0.19623438,77.201515,68.173927,0,0,0,29.416998,0,14.463444,49.019615,0,0,0,27.133842,7.5112681,0.76527202,0.35954842,0.12694208,0.23472801,0.64045161,0.10778592,208.85849,98.128166,34.645111,64.062111,174.79243,29.416998,1.772,-1.771,1.772,-1.771,0.16139954,0.19649915,0.76527202,0.35954842,0.12694208,0.23472801,0.64045161,0.10778592,208.85849,98.128166,34.645111,64.062111,174.79243,29.416998,0.16139954,0.19649915,15.39,6.1854935,2.3801653,11.615993,4.5895462,1.7425563,2.8059018,37.985104,22.968899,6.8910131,2,0,0,0,11,27.133842,0,0,0,190.43484,45.386787,0,1.2713,0,15.490929,80.724098,0,6.37115,106.1516,0,93.459351,0,0,6.7138,80.724098,0,0,6.37115,5.2434282,88.215919,15.490929,106.1516,61.830002,0.77397966,272.92059,338.84741,2.5510001,2.3879671,-155.49898,-982.15918,-141.65372,-9.0912905,9.0912905,-0.43235001,56.289009,23.337606,-0.87090194,29.775394,0.073843099,-3.3619666,-0.8764959,3.76245,0.58606726,0.21621189,30.646296,2.5521955,-156.01256,-974.82843,-147.95132,-9.01192,9.01192,-0.55598998,0.12881772,2207.3569,2.901145,2.4367726,-144.90633,-965.83014,-147.16995,-9.1995802,9.1995802,-0.52543998,491.65247,371.64865,120.00381,430.23663,61.415836,658.5614,212.52675,251.64485,446.03467,0.75591743,0.2440826,0.87508285,0.12491717,1.3394856,0.43227026,282.83755,1.0699754,0.69034755,2.1851168,2.0188994,1.8155514,245.10938
mol976,c1ccc2c(c1)c1ccccc21,114.5,6,0.33333334,0.5,4,2.361202,6.8654332,180,16,12,20,19.419012,0.9709506,8,0,0,12,22,0,0,0,10,0,6.6188021,6.6188021,4.1547008,4.1547008,0,152.196,12,0,0,12,0,0,0,0,0,0,0,14,7.9662552,7.9662552,5.9663267,5.9663267,0,0.71067685,4.8073549,68,1.7572641,0.49662665,-0.49662665,0.12560773,0.12312678,0,34.123089,0,0,0,0,0,8.8341589,98.03923,0,0,0,0,0,1,0.75798625,0,0,0.24201377,0,140.99648,106.87339,0,0,34.123089,0,0.49599999,-0.49599999,0.49599999,-0.49599999,0.125,0.12298387,1,0.75798625,0,0,0.24201377,0,140.99648,106.87339,0,0,34.123089,0,0.125,0.12298387,7.4081631,2.75,1,4.7466631,1.681113,0.58886445,0.66497308,26.454344,8.745656,4.9776092,0,0,0,0,12,0,0,0,0,135.30211,0,0,3.3340001,0,0,0,0,0,0,0,153.88777,0,0,5.0872002,0,0,0,0,12.7423,141.14548,0,0,0,0.66187209,140.99648,229.94774,3.8540001,0.025079872,-71.235573,-370.56485,120.48365,-8.4428797,8.4428797,-0.43406999,67.513985,40.106571,0.45446715,28.235281,9.1798473e-05,-0.3367888,-5.8062086,4.9777207,0.0074404813,0.00053056062,27.780813,0.018027756,-71.296593,-369.9292,94.872093,-8.3524799,8.3524799,-0.47849,6.1999999e-05,881.61975,2.4067945,0.016124515,-66.848946,-362.10901,109.94233,-8.5717096,8.5717096,-0.53236997,351.48434,168.3354,183.14894,351.48434,0,83.494362,90.841881,14.813548,7.3475199,0.47892717,0.52107286,1,0,0.23754787,0.25845212,175.10593,0.88639039,9.3242861e-08,2.5366926,1.4789175,0.00077459664,171.70312
mol978,O=C1CCC2C3CCC4CC(O)(CCC4(C)C3CCC12C)CC,114.5,11,0.45454547,0.83333331,6,3.1015382,8.7622452,1054,49,0,57,65.262329,1.1449531,34,5,0.083333336,0,60,1,5,0.083333336,59,0,15.23593,14.380469,10.080091,9.6523609,0,318.50101,23,0,0,21,0,0,0,0,2,0,0,26,16.457819,14.457819,10.823081,9.7457304,0,0.46357921,5.7004399,138,1.5971651,1.3556188,-1.3556188,0.15502775,0.28663918,149.45905,0,8.458519,0,10.324173,0,0,78.311821,56.243034,0,0,0,13.566921,7.7675405,0.90232766,0.48094532,0.065820478,0.097672321,0.51905471,0.031851847,292.47241,155.88931,21.334461,31.658634,168.24174,10.324173,1.3559999,-1.3559999,1.3559999,-1.3559999,0.15486726,0.28687316,0.90232766,0.48094532,0.065820478,0.097672321,0.51905471,0.031851847,292.47241,155.88931,21.334461,31.658634,168.24174,10.324173,0.15486726,0.28687316,16.467455,5.2471604,2.2171831,15.81243,5.02879,2.1218324,3.457278,61.234962,38.127037,9.2378035,2,0,0,1,20,13.566921,0,0,0,255.14445,8.458519,13.566921,4.7392998,25.385227,5.6876111,23.862217,0,17.643185,0,0,0,188.68405,99.978043,9.1974802,23.862217,25.385227,17.643185,0,0,188.68405,5.6876111,99.978043,37.299999,0.6621291,324.13104,481.02551,4.6440001,3.705291,-164.80052,-1446.3202,-138.14278,-9.9909801,9.9909801,1.0304,91.690208,23.185139,-1.3993723,43.617462,0.01782682,-0.87612963,0.3642737,9.443162,0.023248423,15.062347,45.016834,3.433748,-165.31042,-1421.907,-80.606888,-10.36502,10.36502,0.80062002,0.73812521,4422.6636,3.7263749,3.6715028,-156.21158,-1427.5403,-132.0883,-10.23318,10.23318,0.92657,542.70819,418.35867,124.34952,481.90543,60.802757,567.29437,168.61794,294.00916,398.67642,0.77087224,0.22912776,0.88796419,0.11203582,1.0453027,0.31069726,364.37924,0.92861664,0.1301246,3.4489486,1.4804991,1.2441319,342.98438
mol979,Clc1[nH0]c(c[nH0]c1C(C)(C)C)C(=O)Nc1ccccc1C,114.5,11,0.45454547,0.83333331,6,3.2832599,8.4709444,982,32,12,39,62.31715,1.5978756,18,8,0.2,12,40,1,8,0.2,27,0,13.32332,10.386751,7.0661154,4.8660254,0,303.793,21,0,0,16,1,0,0,3,1,0,0,22,15.620955,11.499636,9.7867126,6.0907702,0,0.46827638,5.4594316,108,1.8624871,1.5718243,-1.5718243,0.17571492,0.20397732,57.884182,44.772396,6.6995511,17.62977,0,12.949531,0,33.211121,122.58969,0,0,5.6825762,19.249496,0.13689101,0.88149041,0.56379938,0.07814388,0.11850959,0.43620062,0.040365715,282.78671,180.86978,25.068964,38.018494,139.93544,12.949531,1.574,-1.574,1.574,-1.574,0.17534943,0.20393901,0.88149041,0.56379938,0.07814388,0.11850959,0.43620062,0.040365715,282.78671,180.86978,25.068964,38.018494,139.93544,12.949531,0.17534943,0.20393901,17.355371,7.0507812,4.4875345,13.823935,5.5476427,3.4976857,3.6519167,46.444275,24.355726,8.5436068,3,0,0,1,12,24.932074,0,0,5.6825762,232.95776,42.058941,0,4.0145202,0,56.840595,0,0,32.561287,0,0,90.858871,0,175.20946,8.5214195,23.862217,33.57106,0,8.69907,23.839277,87.787094,5.2587838,172.4527,54.880001,0.74883103,320.80521,405.68964,3.3015299,2.6037705,-156.56172,-1041.5531,25.557501,-9.0224199,9.0224199,-1.03412,79.88002,16.559744,1.7778366,51.865334,0.09057837,0.5283711,1.4442693,6.550447,2.7705634,3.3696496,50.087498,2.3515069,-156.02415,-1033.5841,21.307341,-9.3172503,9.3172503,-1.2370501,0.27590492,4735.5044,3.9481554,2.741751,-141.804,-1018.5872,2.36447,-9.1518497,9.1518497,-1.09909,548.03125,334.20071,213.83054,515.30762,32.723667,526.03192,336.56927,120.37019,189.46268,0.60982054,0.39017946,0.94028866,0.059711311,0.95985752,0.61414248,325.54681,1.0257862,0.035306133,4.282753,1.5690962,0.80472618,296.15625
mol980,O=[N+]([O-])c1ccc(NN=C(C)C=C(C)C=Cc2ccccc2)c([N+](=O)[O-])c1,114.5,16,0.5,1,8,3.7984159,9.1813831,2238,37,12,45,75.364113,1.6747582,18,9,0.19565217,12,46,5,12,0.26086956,29,0,14.825487,11.350853,8.0114756,6.1367512,0,366.37698,27,0,0,19,0,0,0,4,4,0,0,28,19.81119,13.242276,12.863081,8.5705166,0,0.39086518,5.8073549,130,1.6794826,2.0153594,-2.0153594,0.14726752,0.12817927,37.847221,73.929771,6.6995511,8.6190128,0,13.399102,0,66.422241,85.784325,0,3.8753545,9.4210396,67.862099,0,0.75744313,0.62420487,0.20671694,0.24255686,0.37579513,0.035839919,283.17749,233.36507,77.283134,90.682236,140.49466,13.399102,2.0150001,-2.0139999,2.0150001,-2.0139999,0.14739454,0.12810327,0.78264254,0.62420487,0.18151754,0.21735746,0.37579513,0.035839919,292.59851,233.36507,67.862099,81.2612,140.49466,13.399102,0.14739454,0.12810327,23.280613,11.869978,8.0995131,16.069223,8.0660925,5.4401374,4.8005872,53.050274,22.849726,10.052632,1,0,0,1,17,9.4210396,0,0,9.4210396,245.18349,94.660301,0,4.9505,0,34.816208,0,101.87002,3.185575,19.848583,0,176.43184,17.643185,74.922272,10.57155,14.171232,16.663008,101.87002,6.37115,26.158472,176.43184,20.399931,66.652031,116.03,0.77006245,373.85971,475.7757,5.0939999,8.6326857,-207.32135,-1401.0043,117.73124,-9.0949297,9.0949297,-1.60558,88.61483,16.776951,-10.214626,53.539085,0.07429406,-9.5263748,1.9527777,5.5084376,4.1419997,10.763282,63.753712,7.2759242,-207.75877,-1394.8385,136.43811,-9.1305304,9.1305304,-1.6322,1.078923,11193.31,5.5273271,8.2804575,-188.37683,-1370.7513,88.197197,-9.1876802,9.1876802,-1.63114,648.52301,333.03937,315.48364,482.71191,165.8111,671.07428,635.38409,17.555714,35.690247,0.51353514,0.48646486,0.74432504,0.25567496,1.0347733,0.9797402,387.1713,1.0488516,0.018680399,5.0753884,1.8771896,0.69368505,349.3125
mol983,O=C(OC1CC(C)CCC1C(C)C)C(c1ccccc1)C(=O)c1ccccc1,114.5,11,0.45454547,0.83333331,6,3.3177145,9.3662462,1970,44,12,58,71.704887,1.2362912,30,10,0.16666667,12,60,2,10,0.16666667,46,0,17.006319,15.781574,10.317178,9.4691029,1,378.51199,28,0,0,25,0,0,0,0,3,0,0,30,20.095648,17.38854,13.469234,11.498037,0,0.38983503,5.9068904,142,1.7184831,1.8809959,-1.8809959,0.14754635,0.16523136,78.985489,56.089561,0,8.458519,0,14.708499,0,19.611166,187.49338,0,0,0,27.133842,2.503756,0.8877269,0.59937114,0.075034894,0.11227309,0.40062883,0.037238196,350.63812,236.74214,29.637598,44.346096,158.24207,14.708499,1.8789999,-1.8789999,1.8789999,-1.8789999,0.14795104,0.16551358,0.8877269,0.59937114,0.075034894,0.11227309,0.40062883,0.037238196,350.63812,236.74214,29.637598,44.346096,158.24207,14.708499,0.14795104,0.16551358,22.68,10.857822,6.016376,17.71549,8.3983965,4.6212225,5.3136325,66.40979,36.628208,11.37314,2,0,0,0,23,27.133842,0,0,0,315.44553,25.670774,0,5.6571002,0,13.433075,41.330753,0,43.465755,0,4.4107962,176.43184,56.605217,99.978043,11.11785,58.724319,0,13.232388,17.250595,0,233.03706,13.433075,99.978043,43.369999,0.67525578,394.98422,560.54608,6.6300001,3.6286578,-198.42,-1720.3595,-99.434792,-9.6610298,9.6610298,-0.49072,77.106499,9.3183813,-0.090441518,55.779472,0.06949424,-0.12271085,1.0547718,7.1295424,0.27088919,3.7548373,55.869911,3.5016794,-198.91255,-1691.1273,-67.980072,-9.4962702,9.4962702,-0.53667998,0.59378839,5972.2217,3.972173,3.4295552,-186.714,-1694.2537,-91.711273,-9.7503204,9.7503204,-0.56708002,658.0766,423.95801,234.11856,623.96704,34.109528,796.61713,439.90878,189.83946,356.70834,0.64423811,0.35576189,0.94816786,0.051832158,1.2105235,0.66847658,438.48846,0.95549905,0.18500033,3.4140792,2.415906,1.4684523,396.14062
mol984,O=C(OC)c1ccc(cc1)CC(C#N)(Cc1ccc(cc1)C(=O)OC)c1ccc(cc1)CC(C)C,114.5,16,0.5,1,8,3.7774029,9.9864664,3946,56,18,66,90.143211,1.3658062,31,16,0.23529412,18,68,2,16,0.23529412,47,1,20.707081,18.626873,11.651418,9.794817,0,469.58099,35,0,0,30,0,0,0,1,4,0,0,37,25.424074,21.009861,16.795193,12.702675,0,0.32906306,6.2094536,176,1.6644869,2.3666413,-2.3666413,0.12403876,0.13299768,109.86241,97.076454,0,0,0,29.416998,0,83.95771,135.53459,0,17.742489,0,27.133842,5.0075121,0.87827873,0.532646,0.063554123,0.12172129,0.46735397,0.058167167,444.17365,269.37613,32.141354,61.558353,236.35587,29.416998,2.3670001,-2.3699999,2.3670001,-2.3699999,0.12420786,0.1329114,0.87827873,0.532646,0.063554123,0.12172129,0.46735397,0.058167167,444.17365,269.37613,32.141354,61.558353,236.35587,29.416998,0.12420786,0.1329114,29.554419,14.235294,8.2404737,21.571663,10.287112,5.9120107,6.3402891,77.77858,40.297417,13.981165,3,0,0,0,28,44.876331,0,0,0,403.02045,34.424511,0,5.7049942,0,15.490929,21.999775,47.661102,71.24868,127.37296,0,211.71822,0,66.652031,13.5246,69.724205,31.059357,4.4107962,35.715195,0,268.32343,15.490929,137.41977,76.389999,0.69397998,505.73199,676.64917,7.211,5.2897234,-249.59973,-2148.9375,-86.959671,-9.5926905,9.5926905,-0.62914002,108.72569,15.967082,0.59183508,80.717827,0.027798532,-2.7974052,0.98634821,10.387541,2.4973977,0.63909417,80.125992,5.1595459,-250.12976,-2127.313,-55.568481,-9.5896702,9.5896702,-0.76027,0.72722799,13171.017,5.2960782,5.6283007,-232.78362,-2119.2629,-78.339622,-9.7853003,9.7853003,-0.71530998,826.16089,548.57983,277.58112,744.48376,81.677155,1298.4884,657.86719,270.99872,640.62122,0.66401088,0.33598915,0.90113652,0.098863497,1.5717137,0.79629427,527.91522,0.96958262,0.078298539,4.3922763,3.4282207,1.2290413,484.3125
mol986,O=[N+]([O-])c1cccc2cccc(C=Nc3ccccc3)c12,114.5,10,0.5,1,5,3.1650784,8.4937277,936,32,16,33,49.958588,1.5138966,12,3,0.085714288,17,35,2,4,0.11428571,16,0,11.139127,9.4282036,6.5079536,5.4373927,0,276.29498,21,0,0,17,0,0,0,2,2,0,0,23,14.656489,11.372033,10.25402,7.857738,0,0.48250595,5.523562,108,1.596668,1.3111689,-1.3111689,0.21305744,0.19701019,31.209358,64.120758,0,0,0,6.6995511,0,26.718348,98.03923,0,0,0,39.613625,0,0.82615232,0.61700702,0.1486993,0.17384769,0.38299298,0.025148382,220.08769,164.3712,39.613625,46.313175,102.02967,6.6995511,1.312,-1.312,1.312,-1.312,0.21265244,0.19664635,0.82615232,0.61700702,0.1486993,0.17384769,0.38299298,0.025148382,220.08769,164.3712,39.613625,46.313175,102.02967,6.6995511,0.21265244,0.19664635,15.879017,7.5130072,3.8548484,10.318296,4.765727,2.4000635,2.3416278,41.725517,15.694484,8.1471672,1,0,0,0,16,5.6825762,0,0,0,204.8466,47.330151,0,4.4986,0,7.0856161,17.214357,50.935009,3.185575,16.78553,0,199.22096,0,5.513495,8.4298401,7.0856161,16.78553,50.935009,3.185575,10.659424,194.07503,0,17.214357,58.18,0.73946023,266.40088,373.64417,4.691,6.8106942,-147.05122,-990.24469,106.17139,-9.1468897,9.1468897,-1.3026,81.486038,9.1145248,-1.4134111,45.60944,0.086378776,-4.6128144,0.88575453,5.8056502,0.36444023,19.984291,47.02285,6.9564652,-147.24182,-981.53278,111.23077,-9.0034304,9.0034304,-1.40704,1.4109733,2568.2222,3.048806,6.6629586,-134.68414,-967.76086,88.931992,-9.1875496,9.1875496,-1.4500901,473.3941,249.91884,223.47525,399.38788,74.006218,327.89352,293.19952,26.443577,34.693974,0.52792978,0.47207022,0.84366888,0.15633111,0.69264388,0.61935616,289.64471,1.0428686,0.30094597,2.5964074,1.7230393,1.4243513,264.9375
mol989,O=C(O)C1CCC(OC1(C)C)(C)C(O)C(C)C,114.5,8,0.5,1,4,2.7715471,7.8995013,482,29,0,41,53.514816,1.3052394,24,10,0.24390244,0,41,1,10,0.24390244,40,0,11.357188,9.6462641,6.2100391,5.1158609,0,244.33099,17,0,0,13,0,0,0,0,4,0,0,17,13.430721,9.7236147,7.5996766,5.1605191,0,0.52255934,5.0874629,88,2.849637,1.6478065,-1.6478065,0.16109575,0.23588732,89.573105,9.1703148,0,0,20.648346,14.708499,0,73.64566,37.495354,0,0,0,13.566921,18.038837,0.75812417,0.51561606,0.11416325,0.24187581,0.48438397,0.12771256,209.88443,142.74677,31.605757,66.962601,134.10027,35.356846,1.645,-1.647,1.645,-1.647,0.16109422,0.23618701,0.75812417,0.51561606,0.11416325,0.24187581,0.48438397,0.12771256,209.88443,142.74677,31.605757,66.962601,134.10027,35.356846,0.16109422,0.23618701,15.058824,4.9382715,3.0625,14.24354,4.65379,2.8776689,3.8992026,42.09103,29.110968,6.4820409,4,0,0,3,12,2.503756,0,0,0,191.53484,14.708499,40.700764,2.0518,25.385227,7.7454643,41.330753,25.385227,8.8215923,0,0,0,37.736813,166.63008,6.4773598,34.862103,25.385227,34.206818,6.4686494,0,37.736813,7.7454643,166.63008,66.760002,0.70521331,276.84705,346.46396,2.3269999,2.9937019,-142.17435,-993.16675,-212.60995,-10.59505,10.59505,0.94230998,52.571903,14.526862,-1.4818804,24.437572,0.026261466,-0.92096102,0.97030836,5.6001835,0.17419581,7.0107164,25.919453,2.9947698,-142.74504,-975.46332,-165.23235,-10.92089,10.92089,0.83332002,0.38439023,2131.4495,2.9535766,2.9586136,-133.86653,-977.96973,-208.38901,-10.89971,10.89971,0.91635001,440.64758,295.3905,145.25708,334.56229,106.08529,485.91736,239.23842,150.13341,246.67896,0.67035544,0.32964459,0.75925142,0.24074858,1.1027347,0.54292464,284.51105,0.9766525,0.24152359,2.4892457,1.5321815,1.223341,250.17188
mol995,Brc1ccc(cc1)c1[nH0]c(sc1)NC(=O)c1ccccc1,115,13,0.46153846,0.85714287,7,3.426729,8.4499741,1043,28,17,32,55.946251,1.7483203,11,4,0.11764706,17,34,1,4,0.11764706,16,0,13.317671,8.7735023,7.9735236,4.5207257,0,359.24701,21,0,1,16,0,0,0,2,1,0,1,23,14.656489,10.53517,10.220346,6.5244045,0,0.48250595,5.523562,108,1.4207296,1.439298,-1.439298,0.17837997,0.2193833,4.4607477,62.520035,0,28.379631,0,12.949531,0,51.228157,119.13033,0,0,5.6825762,13.566921,0.13689101,0.89151019,0.63661069,0.065043025,0.10848983,0.36338934,0.043446809,265.7189,189.74487,19.386389,32.335918,108.30994,12.949531,1.439,-1.439,1.439,-1.439,0.17859624,0.21959694,0.89151019,0.62920082,0.065043025,0.10848983,0.37079918,0.043446809,265.7189,187.53633,19.386389,32.335918,110.51849,12.949531,0.17859624,0.21959694,15.879017,7.5130072,4.260355,13.041821,6.1058345,3.4344187,3.7919619,44.446724,18.533278,9.0631495,2,0,0,1,15,19.249496,0,0,5.6825762,230.11577,32.815708,0,4.8982,0,40.055065,0,0,27.047791,0,0,183.6021,0,77.732529,9.0369196,23.862217,16.78553,0,3.185575,27.508924,174.60468,5.2587838,77.231781,41.990002,0.89800286,298.05481,400.05106,4.5580001,3.7189441,-150.91249,-911.92181,71.139977,-8.6262999,8.6262999,-0.66701001,55.321384,9.7337828,-2.6131611,37.479225,0.028719869,-2.7746871,0.69135433,3.1889811,0.3665958,4.1993184,40.092388,3.3335452,-152.30885,-909.07959,50.456089,-8.9402103,8.9402103,-0.67873001,0.1922379,8703.6475,4.9221411,3.0296946,-139.67287,-887.65485,68.049248,-8.8901997,8.8901997,-0.85680997,563.01373,270.0593,287.53363,522.29639,40.717365,388.61536,413.76089,17.474316,25.14554,0.47966734,0.51070446,0.9276796,0.072320372,0.69024134,0.73490369,322.0639,1.2147623,0.0107317,4.437542,1.574437,0.45970234,295.73438
mol998,O=[N+]([O-])c1ccc(cc1)C(=O)N1c2cc(cc([N+](=O)[O-])c2CCC1C)CCC(=O)C,115,14,0.5,1,7,3.5346999,9.5415096,2424,51,12,51,84.551697,1.6578765,21,9,0.16981132,12,53,4,9,0.16981132,37,0,16.661009,12.869879,9.5634975,7.2723265,1,411.414,30,0,0,21,0,0,0,3,6,0,0,32,21.999271,14.26722,14.184448,9.0536804,0,0.37005648,6,156,1.7401803,2.1780586,-2.1780586,0.12693484,0.13999881,110.53593,46.821861,8.458519,0,0,26.348633,0,102.57255,0,0,0,0,94.995941,0,0.68864727,0.50693238,0.24374594,0.31135273,0.49306765,0.067606807,268.38885,197.56848,94.995941,121.34457,192.16495,26.348633,2.181,-2.177,2.181,-2.177,0.12654746,0.14010106,0.68864727,0.50693238,0.24374594,0.31135273,0.49306765,0.067606807,268.38885,197.56848,94.995941,121.34457,192.16495,26.348633,0.12654746,0.14010106,24.638672,10.744802,5.8800001,18.151197,7.8260632,4.2483053,4.7350807,59.074654,29.365347,10.778243,2,0,0,0,18,27.133842,0,0,0,238.28308,109.3688,0,4.0060401,3.1243138,25.117626,27.844185,101.87002,33.418941,37.736813,0,105.85911,37.736813,74.922272,10.97873,61.895664,0,104.99433,13.538693,8.2702427,181.33273,10.946395,66.652031,129.02,0.79442728,389.73343,517.87494,3.8369999,5.1115379,-239.12332,-1814.8398,-18.2463,-9.66996,9.66996,-1.6089799,101.41087,12.873355,-4.2647543,61.250687,0.16043156,-14.81001,2.624891,7.8510303,1.9489529,16.650478,65.515442,4.2757401,-239.72789,-1795.3083,10.24578,-9.9124498,9.9124498,-1.77195,0.99260402,9419.5791,4.7849369,4.8766217,-219.20421,-1777.6979,-36.526451,-9.6188898,9.6188898,-1.66023,659.12579,364.33728,294.78851,434.45367,224.67212,794.61963,641.75458,69.548759,152.86499,0.55275834,0.44724166,0.65913624,0.34086379,1.2055659,0.97364509,408.59207,1.1119766,0.072592326,4.1021919,2.1696548,1.105252,369.98438
mol1001,s1c2CCCCc2c(c1N)C(=O)OCC,115.5,8,0.5,1,4,2.6807773,7.5275254,348,22,5,30,48.54961,1.6183203,15,5,0.16129032,5,31,1,5,0.16129032,25,0,9.6541252,7.0355339,6.124557,3.9142137,0,225.312,15,0,0,11,0,0,0,1,2,0,1,16,10.836499,7.4222851,7.236382,4.3569369,0,0.59002918,5,76,2.0356441,1.2436677,-1.2436677,0.23691761,0.25061777,46.919247,25.690605,17.238026,19.760618,0,14.708499,0,64.43708,4.1846013,0,0,0,13.566921,9.1548758,0.82643878,0.42355224,0.10535911,0.17356122,0.57644773,0.068202108,178.23018,91.343483,22.721796,37.430294,124.31699,14.708499,1.243,-1.2460001,1.243,-1.2460001,0.23732904,0.25040129,0.82643878,0.42355224,0.10535911,0.17356122,0.57644773,0.068202108,178.23018,91.343483,22.721796,37.430294,124.31699,14.708499,0.23732904,0.25040129,11.484375,4.8884296,2.24,10.390136,4.3888888,1.9985448,3.0400767,34.965897,20.892105,6.2350192,1,0,0,1,10,13.566921,0,0,17.742489,143.0632,25.887869,0,2.38574,32.897186,7.7454643,10.999887,20.926258,31.591768,37.736813,0,0,37.736813,65.533279,6.1329899,34.862103,0,0,7.7295513,0.92957383,108.37081,28.671722,64.603706,52.32,0.77183867,215.66048,291.91592,2.3039999,3.0992672,-115.27108,-686.74951,-83.318298,-8.38305,8.38305,-0.12416,26.900471,11.927933,2.0123417,18.916265,0.0061060754,0.31312221,-0.87192005,3.0192406,6.6330996,-6.0971527,16.903923,2.5965216,-117.08643,-683.50299,-76.531242,-8.9674902,8.9674902,-0.53889,0.2566759,1923.0276,2.9214644,1.9765224,-107.13658,-672.09253,-66.986656,-8.6378899,8.6378899,-0.55355,430.69656,339.15326,91.543297,396.14969,34.546879,421.5675,114.06295,247.60995,307.50455,0.78745294,0.21254709,0.91978836,0.080211647,0.97880399,0.26483369,244.84663,1.0513246,0.060551953,3.1106656,1.5549327,0.76545095,214.3125
mol1002,Brc1oc(cc1)C=C1C(=O)OC(OC1=O)(C)C,115.5,9,0.44444445,0.80000001,5,2.9414842,7.8712215,517,23,5,26,44.018719,1.6930276,9,3,0.11111111,5,27,3,4,0.14814815,19,0,10.737253,6.7320509,5.6030073,2.9880338,0,301.09198,17,0,1,11,0,0,0,0,5,0,0,18,12.629392,7.5080719,7.8718104,3.7996597,0,0.54234898,5.1699252,90,1.9307933,1.575819,-1.575819,0.19175303,0.28481492,25.592316,12.796158,10.667059,9.6107321,0,0,29.416998,117.88492,0,0,0,0,32.141354,2.503756,0.73375493,0.63392186,0.14398669,0.2662451,0.36607814,0.12225841,176.55118,152.53003,34.645111,64.062111,88.083267,29.416998,1.574,-1.576,1.574,-1.576,0.19186786,0.28489849,0.73375493,0.63392186,0.14398669,0.2662451,0.36607814,0.12225841,176.55118,152.53003,34.645111,64.062111,88.083267,29.416998,0.19186786,0.28489849,13.432098,4.9382715,3.2632675,11.617804,4.2298942,2.7735808,2.8907106,32.421139,18.792864,6.2245388,2,0,0,0,8,27.133842,0,0,0,153.18431,53.888973,0,2.3348999,0,15.490929,69.724205,0,5.4488211,12.692922,0,40.604717,17.643185,112.60612,6.1371999,79.231552,0,0,8.6343956,5.3183503,35.286369,33.134113,112.60612,65.739998,1.0021397,240.6133,300.44913,3.0339999,4.0889049,-151.14821,-819.15485,-122.09917,-9.5980101,9.5980101,-1.6768399,34.150925,15.722651,-9.3721199,8.747036,0.059285991,-3.1464832,-0.87151146,1.2695074,0.30215558,9.2239561,18.119156,4.0290179,-151.37566,-814.21863,-143.11484,-9.6739902,9.6739902,-1.50772,0.9345032,4149.1763,3.7121997,3.6235592,-141.46603,-805.14801,-136.78239,-9.64575,9.64575,-1.58939,453.71783,194.64983,259.06802,344.3605,109.35735,306.37885,408.2912,64.418182,101.91236,0.42901075,0.57098925,0.75897497,0.24102502,0.67526293,0.8998791,255.10686,1.3491485,0.083892114,3.0551741,1.2324821,0.88490474,223.17188
mol1003,ON=C(C=Cc1ccccc1)c1ccccc1,115.5,10,0.5,1,5,3.1012123,7.8573198,572,21,12,30,40.497643,1.3499215,13,4,0.12903225,12,31,2,6,0.19354838,17,0,9.3226309,8.4282036,5.4056578,4.9820509,0,223.27499,17,0,0,15,0,0,0,1,1,0,0,18,11.924439,10.217332,8.3981781,7.2828231,0,0.54234898,5.1699252,80,1.7118388,1.0935798,-1.0935798,0.22552849,0.24272086,2.2085397,57.884182,0,0,10.324173,0,0,14.463444,134.80394,10.885262,0,0,11.166143,0,0.91109997,0.70870292,0.04619154,0.088900059,0.29129705,0.042708516,220.24538,171.31879,11.166143,21.490316,70.416893,10.324173,1.094,-1.092,1.094,-1.092,0.22577697,0.24267399,0.91109997,0.70870292,0.04619154,0.088900059,0.29129705,0.042708516,220.24538,171.31879,11.166143,21.490316,70.416893,10.324173,0.22577697,0.24267399,13.432098,7.4380164,4.3017831,8.8478317,4.7574673,2.6871679,2.4760747,36.97031,14.211691,7.0345807,2,0,0,1,14,10.885262,0,0,0,194.11902,6.6995511,16.965525,3.5783,0,2.7567475,25.604103,0,6.37115,19.399862,0,194.07503,17.643185,0,7.1083798,0,19.399862,25.604103,6.37115,0,194.07503,20.399931,0,32.59,0.68056357,241.73569,328.07367,4.3109999,0.50120753,-113.78516,-671.64124,68.092857,-8.9663601,8.9663601,-0.22119001,58.684578,4.5889168,1.0367928,40.926384,0.061275758,-2.7969975,1.0835365,3.0817699,0.072112575,8.9426918,39.889591,0.62883705,-113.97113,-666.42419,57.459579,-8.9440699,8.9440699,-0.25793001,0.12972945,2788.5405,3.5340154,0.72194809,-105.38207,-656.68744,73.634232,-9.1773701,9.1773701,-0.41080999,470.59671,252.71278,217.88393,421.40491,49.191814,276.4678,237.92924,34.828861,38.538544,0.53700501,0.46299499,0.89546925,0.10453072,0.58748347,0.50559056,264.04047,0.96226263,0.026152572,3.4740827,1.7026274,0.56182021,232.03125
mol1004,O=[N+]([O-])c1ccc(cc1)CC#N,115.5,8,0.5,1,4,2.7351544,6.8169379,215,14,6,18,31.548876,1.7527152,6,3,0.16666667,6,18,1,3,0.16666667,10,1,6.2274318,4.5165076,3.340836,2.5284741,0,162.14799,12,0,0,8,0,0,0,2,2,0,0,12,8.9746914,5.3973413,5.736382,3.5412414,0,0.65002245,4.5849624,54,2.2332346,0.84848416,-0.84848416,0.31956068,0.30446011,33.040581,50.090397,0,0,0,6.6995511,0,2.2085397,24.509808,0,17.742489,0,33.931049,0,0.75847095,0.46600142,0.20170349,0.24152905,0.53399855,0.039825555,127.59181,78.391884,33.931049,40.6306,89.830528,6.6995511,0.85000002,-0.847,0.85000002,-0.847,0.31882352,0.3046045,0.75847095,0.46600142,0.20170349,0.24152905,0.53399855,0.039825555,127.59181,78.391884,33.931049,40.6306,89.830528,6.6995511,0.31882352,0.3046045,10.083333,4.8888888,3.1141868,6.3815556,2.94784,1.8067267,1.5676504,21.884758,8.4752417,4.3702269,1,0,0,0,8,17.742489,0,0,0,105.57855,40.6306,0,1.660854,0,7.0856161,0,98.596107,3.185575,18.868406,0,70.572739,0,2.7567475,4.2413402,7.0856161,31.059357,50.935009,19.787321,2.7567475,89.441139,0,0,69.610001,0.80021214,168.22241,202.63126,1.589,4.7255158,-93.55793,-422.59866,51.23241,-10.79535,10.79535,-1.36554,27.048107,3.2858334,-1.311365,20.492464,0.005317735,-6.2587242,0.64261502,2.1220362,0.096447483,0.4998405,21.803829,4.7350812,-93.721764,-420.73495,65.39949,-10.54687,10.54687,-1.53808,1.0996817,1266.9073,2.795224,4.8285208,-84.475677,-409.125,44.634651,-10.88705,10.88705,-1.48882,346.79956,187.40016,159.3994,260.43631,86.363258,159.29015,135.01129,28.000765,24.278849,0.54037023,0.45962977,0.75097072,0.24902931,0.4593147,0.3893064,177.52309,1.0646837,0.07125771,2.3444676,1.2598459,0.62583548,152.29688
mol1005,O=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)OC)C4(C)C(OC(=O)C)CC32)C1)C,115.8,17,0.47058824,0.8888889,9,3.6956301,9.9769039,3584,67,0,81,103.05278,1.2722565,46,15,0.17857143,0,84,3,15,0.17857143,81,0,22.63936,20.189871,13.914713,11.810316,1,490.681,35,0,0,29,0,0,0,0,6,0,0,38,25.543242,20.421921,16.500111,12.019711,0,0.33549348,6.2479277,192,1.5648723,2.4916775,-2.4916775,0.10511564,0.12783433,246.07515,31.136787,0,0,0,44.125496,0,78.311821,56.243034,0,0,0,40.700764,7.5112681,0.81682855,0.36255765,0.095638998,0.18317147,0.63744235,0.087532476,411.76678,182.76688,48.212032,92.337532,321.33743,44.125496,2.4920001,-2.4909999,2.4920001,-2.4909999,0.10513644,0.12806103,0.81682855,0.36255765,0.095638998,0.18317147,0.63744235,0.087532476,411.76678,182.76688,48.212032,92.337532,321.33743,44.125496,0.10513644,0.12806103,28.01939,11.00654,5.3065081,25.872786,10.138696,4.8795385,7.494751,86.524475,58.909523,13.525778,3,0,0,0,26,40.700764,0,0,0,370.95389,51.636765,0,5.7079,0,23.236393,117.52361,0,26.464777,35.383869,0,0,188.68405,166.63008,13.2122,104.58631,0,26.464777,12.937299,0,188.68405,23.236393,202.01395,78.900002,0.69869852,504.10431,702.27856,6.3559999,6.6931806,-271.98773,-2776.3748,-308.66934,-10.51383,10.51383,0.85870999,138.14383,45.079754,-4.4895701,59.053875,0.04780155,-4.7977571,1.0386099,14.44419,0.14614689,18.479601,63.543446,5.66641,-272.89584,-2724.3223,-216.78433,-11.11747,11.11747,0.69786,1.2346083,10726.284,4.6754675,6.243135,-256.30457,-2749.8303,-302.53415,-10.65284,10.65284,0.75226003,734.78888,552.24176,182.54707,590.21576,144.57312,1376.1865,454.72476,369.69473,921.46179,0.75156528,0.24843472,0.80324537,0.19675465,1.8729006,0.61885089,530.34656,0.97167557,0.19376813,3.7537999,2.1734898,1.6523889,504.98438
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mol1008,O=C1CCC2(C)C(CCC3C4=CCCC4(C)CCC32)C1,116,9,0.44444445,0.80000001,5,2.871006,8.3704844,699,40,0,48,52.761639,1.0992008,28,2,0.039215688,0,51,2,2,0.039215688,49,0,13.081611,12.673362,8.7511663,8.5470419,0,272.43201,20,0,0,19,0,0,0,0,1,0,0,23,13.957819,12.957819,9.5284405,8.9510899,0,0.51481563,5.523562,120,1.6238072,0.97076327,-0.97076327,0.13769417,0.30635747,132.56805,4.2653861,8.458519,0,0,0,0,60.909191,51.958797,0,0,0,13.566921,0,0.95007145,0.46530148,0.049928524,0.049928524,0.53469855,0,258.15994,126.43491,13.566921,13.566921,145.29196,0,0.97100002,-0.97100002,0.97100002,-0.97100002,0.13800205,0.30587023,0.95007145,0.46530148,0.049928524,0.049928524,0.53469855,0,258.15994,126.43491,13.566921,13.566921,145.29196,0,0.13800205,0.30587023,13.648394,4.4967132,1.8888888,12.495752,4.0968533,1.7147754,2.5596633,52.912205,31.567797,8.155529,1,0,0,0,18,13.566921,0,0,0,225.73601,8.458519,0,4.9084001,0,5.6876111,23.862217,0,13.232388,3.185575,0,17.643185,169.81564,66.652031,8.1327,23.862217,0,13.232388,3.185575,0,187.45883,5.6876111,66.652031,17.07,0.65215176,271.72687,417.74326,3.421,3.0922019,-136.16765,-1113.7339,-63.838829,-9.2782402,9.2782402,0.92366999,70.638786,18.341297,-1.5700662,36.555141,0.33765534,-3.3745508,0.29568446,8.332756,0.027461851,6.7762561,38.125206,2.6725962,-136.53265,-1096.34,-26.04137,-9.6528397,9.6528397,0.71950001,0.5544579,2996.5249,3.316499,2.9148493,-129.1447,-1097.5167,-63.432011,-9.4577103,9.4577103,0.84513003,482.38779,368.11014,114.27764,446.24176,36.146027,357.43494,110.96358,253.83249,246.47134,0.76310003,0.23689996,0.9250685,0.074931473,0.74097013,0.23002985,307.87421,0.92782289,0.14992473,2.9286246,1.5903726,1.1339668,293.625
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mol1013,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc2ccccc2c1)c1cccc2ccccc21,116,14,0.5,1,7,3.5439699,10.093327,3686,66,31,55,82.057442,1.4919535,19,5,0.083333336,33,60,1,5,0.083333336,26,0,19.774607,16.469656,12.836609,9.7974348,0,489.55099,36,0,0,30,0,0,0,1,4,0,1,41,24.700096,19.785881,17.536842,14.065646,0,0.34029734,6.3575521,202,1.2568454,2.6916826,-2.6916826,0.12529773,0.17320672,28.926888,81.042336,0,0,8.458519,19.342672,4.1846013,21.089062,213.47652,0,0,0,13.566921,37.918884,0.80497581,0.66833436,0.12029213,0.19502418,0.33166564,0.074732043,344.53482,286.05139,51.485802,83.471596,141.95502,31.985792,2.6900001,-2.6889999,2.6900001,-2.6889999,0.12527882,0.17329863,0.80497581,0.66833436,0.12029213,0.19502418,0.33166564,0.074732043,344.53482,286.05139,51.485802,83.471596,141.95502,31.985792,0.12527882,0.17329863,26.234385,11.238889,5.1579232,18.452,7.8192048,3.5611577,4.0077767,72.677071,30.120934,14.127159,4,0,0,0,27,56.468704,0,0,0,321.98184,36.03175,0,6.7118001,0,73.455894,6.8792672,0,29.804539,12.835588,0,354.14676,0,0,13.87193,81.768028,19.596598,3.1014678,5.9423227,18.926254,335.22049,5.6876111,6.8792672,77.239998,0.76489544,428.00641,640.02338,6.8769999,3.827415,-250.61632,-2202.2607,81.376701,-8.9333897,8.9333897,-0.97211999,97.147011,10.304321,-5.5955653,69.933144,0.067313701,-13.140669,-1.156656,8.7821093,1.0589801,9.2167778,75.528709,4.9518743,-252.2505,-2177.7126,175.01726,-8.7772799,8.7772799,-1.48897,1.5433,9968.6699,4.5125251,3.784138,-232.60887,-2154.3813,68.590683,-9.0016499,9.0016499,-1.01876,722.01373,358.69553,363.31818,643.60559,78.408157,964.89099,976.96259,4.6226497,12.071609,0.49679878,0.50320125,0.8914035,0.1085965,1.3363887,1.353108,475.78293,1.0947331,0.075352885,4.4296904,2.321548,1.2159714,447.1875
mol1018,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=CC(=O)OCC)C=CC(=O)OCC,116,14,0.5,1,7,3.4896808,9.1263542,1779,37,6,42,72.477333,1.7256508,16,12,0.2857143,6,42,6,14,0.33333334,30,0,14.038729,9.878315,7.4616385,4.8902812,0,364.31,26,0,0,16,0,0,0,2,8,0,0,26,19.689871,11.120955,12.294131,6.3468666,0,0.39124358,5.7004399,120,2.7489953,2.3785954,-2.3785954,0.12048892,0.1312312,50.102123,97.2845,0,0,0,42.816101,0,74.260063,0,0,0,0,94.995941,5.0075121,0.60814053,0.4781335,0.27438331,0.39185947,0.5218665,0.11747618,221.64668,174.26352,100.00345,142.81955,190.20273,42.816101,2.3800001,-2.3759999,2.3800001,-2.3759999,0.12058824,0.13131313,0.60814053,0.4781335,0.27438331,0.39185947,0.5218665,0.11747618,221.64668,174.26352,100.00345,142.81955,190.20273,42.816101,0.12058824,0.13131313,24.038462,12.456747,8.2799997,17.414516,8.8984976,5.8556442,5.9601169,47.444687,25.751312,8.8998165,2,0,0,0,14,27.133842,0,0,0,210.25797,115.68571,0,2.6556001,0,29.662161,69.724205,143.72253,6.37115,0,0,70.572739,35.286369,72.165527,9.1084805,83.895439,0,101.87002,6.37115,5.513495,70.572739,92.629814,66.652031,144.24001,0.84166813,364.46625,432.8428,3.698,5.7608981,-227.16861,-1480.2743,-101.17212,-10.98304,10.98304,-2.13239,61.16441,11.434439,-10.920539,30.517193,0.061494317,2.6037822,1.2314029,2.482847,0.70347196,15.437032,41.437733,6.069675,-227.88847,-1463.0793,-80.212219,-11.02143,11.02143,-2.17665,1.3193161,7146.895,4.4291782,6.3108039,-208.55701,-1452.2209,-125.83417,-11.12372,11.12372,-2.1485,643.92224,366.15088,277.77139,404.11572,239.80653,871.43909,659.9848,88.379509,211.45432,0.56862593,0.43137407,0.62758464,0.37241536,1.3533297,1.0249448,375.42938,1.1685381,0.041253652,3.9373806,2.7705715,0.79972118,311.76562
mol1019,O1CCOC11CCC2(C)C(CCC3C4CCCC4(C)CCC32)C1,116.5,10,0.5,1,5,3.0968752,8.7588654,1055,46,0,57,65.262329,1.1449531,34,2,0.032786883,0,61,0,2,0.032786883,61,0,15.111179,14.294683,10.327299,9.3417006,0,318.50101,23,0,0,21,0,0,0,0,2,0,0,27,15.708896,14.294683,11.048807,9.3417006,0,0.47555268,5.7548876,142,1.4097594,1.3814404,-1.3814404,0.12336609,0.25070745,145.36421,46.96413,0,1.1085443,0,0,0,60.909191,46.196667,0,0,0,0,5.0075121,0.98361146,0.36692286,0.016388506,0.016388506,0.63307714,0,300.54276,112.11337,5.0075121,5.0075121,193.43687,0,1.385,-1.378,1.385,-1.378,0.12274368,0.25108853,0.98361146,0.36692286,0.016388506,0.016388506,0.63307714,0,300.54276,112.11337,5.0075121,5.0075121,193.43687,0,0.12274368,0.25108853,15.270233,5.0113635,2.0828402,15.270233,5.0113635,2.0828402,3.3271606,61.234962,41.001038,9.1608381,2,0,0,0,21,5.0075121,0,0,0,270.96149,0,0,5.1623001,0,0,21.999775,41.852516,17.643185,0,0,0,188.68405,66.652031,9.0979004,21.999775,0,17.643185,0,0,188.68405,41.852516,66.652031,18.459999,0.66527456,305.55026,478.75119,6.1069999,0.91508526,-164.79521,-1457.014,-135.31897,-10.02518,10.02518,2.3705101,105.74548,23.095022,-2.4698408,42.608086,0,-2.1153133,0.32942787,9.4943581,0.012716112,30.218592,45.077927,0.86677623,-165.31216,-1433.9573,-81.531052,-10.62614,10.62614,2.57249,0.14541738,4360.1787,3.6999576,0.82194954,-156.18782,-1436.4471,-119.45318,-10.26119,10.26119,2.50018,545.59442,463.77444,81.820007,533.68634,11.908122,642.32758,112.74797,381.95441,529.57959,0.85003513,0.14996488,0.97817403,0.02182596,1.1772987,0.20665161,355.80716,0.91622007,0.11870631,3.4902647,1.4642237,1.2025281,347.625
mol1024,C(#Cc1ccc2ccccc2c1)c1ccccc1,116.5,11,0.45454547,0.83333331,6,3.2165921,7.9991679,673,24,16,30,29.128517,0.9709506,12,2,0.0625,17,32,0,3,0.09375,14,1,9.9282036,9.9282036,5.9760675,5.9760675,0,228.29399,18,0,0,18,0,0,0,0,0,0,0,20,12.208896,12.208896,8.9158163,8.9158163,0,0.53921634,5.321928,92,1.4116832,0.7996791,-0.7996791,0.079504505,0.077138938,4.4170794,51.184631,0,0,0,0,0,53.436695,129.65622,0,0,0,0,0,1,0.76705921,0,0,0.23294078,0,238.69463,183.09291,0,0,55.601711,0,0.80000001,-0.801,0.80000001,-0.801,0.079999998,0.077403247,1,0.76705921,0,0,0.23294078,0,238.69463,183.09291,0,0,55.601711,0,0.079999998,0.077403247,13.005,6.43787,3.5261707,8.1142445,3.8922582,2.0824113,1.7545964,39.681515,13.118484,7.5825939,0,0,0,0,18,0,0,0,0,230.15308,0,0,4.2396078,0,0,0,34.061146,6.37115,0,0,216.86414,0,0,7.6370001,0,0,0,40.432297,5.1459289,211.71822,0,0,0,0.64687914,238.69463,352.91599,5.8709998,0.18485941,-106.97353,-639.87518,116.82202,-8.6895504,8.6895504,-0.50774997,44.570915,0.32330272,0.036106184,40.279766,0.0005848846,-0.36569411,-0.14122961,4.105113,0.041690975,0.0033772336,40.24366,0.13381331,-107.01105,-637.82404,107.12078,-8.5414,8.5414,-0.52587003,0.010881781,3844.4873,4.1036658,0.12204098,-100.36555,-626.83081,115.91633,-8.8034096,8.8034096,-0.59329998,492.87802,249.30363,243.57439,492.87802,0,199.44292,195.10309,5.7292504,4.3398261,0.50581205,0.49418795,1,0,0.40464962,0.39584455,270.68005,0.90643436,0.044486158,4.2757711,1.2837169,0.90183455,251.85938
mol1025,O=C(NNc1ccccc1)CCc1ccccc1,116.5,12,0.5,1,6,3.3759766,7.9886155,745,20,12,34,48.370377,1.4226582,16,6,0.17142858,12,35,1,6,0.17142858,22,0,10.095964,8.6877165,5.9825983,5.0284739,1,240.306,18,0,0,15,0,0,0,2,1,0,0,19,12.631546,10.217332,8.8433371,6.9494896,0,0.52150291,5.2479277,84,1.5267581,1.395739,-1.395739,0.16872878,0.20528956,32.46241,42.653858,0,17.238026,12.949531,0,0,35.419662,98.03923,0,0,3.8753545,17.442276,0,0.86824393,0.59511042,0.081965551,0.13175605,0.40488958,0.049790502,225.81319,154.77652,21.317631,34.267162,105.30383,12.949531,1.397,-1.398,1.397,-1.398,0.16893342,0.20529328,0.86824393,0.59511042,0.081965551,0.13175605,0.40488958,0.049790502,225.81319,154.77652,21.317631,34.267162,105.30383,12.949531,0.16893342,0.20529328,14.409972,8.2268429,5.6804733,10.248212,5.7222791,3.8864,3.2579513,40.070686,18.449312,7.3831501,1,0,0,2,13,13.566921,0,0,18.842079,191.91048,19.649082,0,2.76247,17.888229,23.147013,23.862217,0,3.185575,18.868406,0,176.43184,18.868406,2.7567475,7.29704,23.862217,0,17.888229,3.185575,20.644976,214.16866,5.2587838,0,41.130001,0.68644661,260.08035,350.07236,2.9319999,2.8527479,-124.6142,-755.28113,34.786888,-8.7506399,8.7506399,0.22315,53.750854,8.9390545,0.27552208,35.441113,0.069603585,-2.6298711,-0.47441113,3.0840123,1.2597634,6.6914845,35.165588,2.755929,-124.84981,-751.23279,36.93668,-8.8161697,8.8161697,0.0083400002,0.48824605,4214.9365,4.1880631,2.7158918,-114.50533,-737.362,30.551559,-8.7013102,8.7013102,0.10255,510.37607,296.92621,213.44987,467.94638,42.429691,414.80591,298.40292,83.476326,116.40298,0.58177924,0.41822076,0.91686583,0.083134167,0.81274557,0.58467263,289.43912,0.95094192,0.047058769,4.1838255,1.3037152,0.90759861,252.70312
mol1026,O=C(OC)c1ccc2CC3(CCC(CC3)c3ccc(cc3)C(C)(C)C)Cc2c1,117,16,0.5,1,8,3.750005,9.2721329,2284,47,12,60,70.202003,1.1700333,32,8,0.12698413,12,63,1,8,0.12698413,50,0,17.67794,16.861443,10.602389,9.7858934,0,376.53998,28,0,0,26,0,0,0,0,2,0,0,31,19.940947,18.233841,13.294574,11.601869,0,0.39893496,5.9541965,156,1.2719043,1.5745019,-1.5745019,0.18644865,0.19990939,121.04469,42.653858,0,0,0,14.708499,0,85.551849,117.51756,0,0,0,13.566921,2.503756,0.92257726,0.55123043,0.040424585,0.077422708,0.44876957,0.036998127,366.76794,219.14008,16.070677,30.779177,178.40704,14.708499,1.577,-1.575,1.577,-1.575,0.18642993,0.2,0.92257726,0.55123043,0.040424585,0.077422708,0.44876957,0.036998127,366.76794,219.14008,16.070677,30.779177,178.40704,14.708499,0.18642993,0.2,21.240376,8.2625618,4.54179,17.19146,6.6319933,3.6239169,4.0719161,68.701378,37.856625,11.453806,1,0,0,0,25,13.566921,0,0,0,342.64545,17.212255,0,6.2134399,0,7.7454643,10.999887,0,39.790092,73.120682,4.4107962,123.50229,75.473625,99.978043,11.39735,34.862103,0,0,20.338671,0,236.71272,7.7454643,135.36191,26.299999,0.66071194,397.54712,569.90039,6.8709998,2.9252238,-191.31023,-1573.5721,-80.732246,-9.2226,9.2226,-0.3258,91.956963,14.851536,-0.97561747,61.593594,0.018379018,1.0530869,0.90319723,8.8130598,0.071957909,5.7771964,62.56921,2.3830419,-191.75784,-1557.7633,-49.92408,-9.2438898,9.2438898,-0.52468002,0.2070245,11115.469,5.4332333,2.8276763,-180.50841,-1551.0337,-80.513893,-9.4117899,9.4117899,-0.39743999,695.67682,499.11591,196.56093,655.59985,40.076962,787.10577,309.58347,302.55496,477.52231,0.71745366,0.28254631,0.9423914,0.05760859,1.1314244,0.44501045,436.40884,0.92972839,0.043647144,5.3621011,1.4689087,1.1202447,405
mol1028,O=C1C(=NNc2ccccc2)C(=O)C2(C)CCC1C2(C)C,117,10,0.5,1,5,3.0932519,8.484951,890,41,6,41,59.734203,1.4569317,20,5,0.11627907,6,43,3,6,0.13953489,34,0,12.642025,10.878315,7.3552976,6.2498355,0,284.35901,21,0,0,17,0,0,0,2,2,0,0,23,15.250712,11.836499,9.8768454,7.4056487,0,0.48250595,5.523562,118,1.6905518,1.4784596,-1.4784596,0.13001549,0.19612284,66.414955,21.326929,0,32.235603,0,0,0,41.912434,93.007744,0,13.296394,0,27.133842,0,0.90812302,0.59374821,0.091876999,0.091876999,0.40625179,0,268.19406,175.35042,27.133842,27.133842,119.97749,0,1.482,-1.478,1.482,-1.478,0.12955466,0.1962111,0.90812302,0.59374821,0.091876999,0.091876999,0.40625179,0,268.19406,175.35042,27.133842,27.133842,119.97749,0,0.12955466,0.1962111,15.879017,5.5709877,2.3964498,12.257514,4.2404919,1.8045092,2.4751375,47.05986,24.44014,8.1364002,3,0,0,1,13,36.554882,0,0,9.4210396,201.09335,30.316141,0,3.0488,0,32.020199,47.724434,0,4.4107962,16.663008,0,88.215919,37.736813,102.73479,8.2125702,47.724434,16.663008,4.4107962,0,20.644976,125.95274,14.131969,99.978043,58.529999,0.71611911,295.32791,397.08337,2.678,2.9132342,-151.82173,-1087.0551,88.529068,-6.39958,6.39958,-2.20994,270.54602,155.77716,2.612124,75.597321,0.058659084,-2.5516734,3.0610783,22.951979,1.0951177,13.160433,72.973068,2.6912875,-152.19347,-1073.4702,91.323769,-6.64498,6.64498,-3.01107,0.64355159,3570.8499,3.5436623,2.8470073,-140.01924,-1066.8984,80.410118,-6.4517498,6.4517498,-2.4205699,515.05011,311.54828,203.50182,462.22467,52.825436,461.71457,300.77567,108.04649,160.93889,0.60488927,0.3951107,0.89743632,0.10256369,0.89644593,0.58397365,302.90894,0.99857205,0.13359328,3.5611145,1.360809,1.3016021,284.76562
mol1029,ClCc1c(C)c(C)c(C)c(CCl)c1C,117,6,0.33333334,0.5,4,2.3807538,7.3599324,272,25,6,30,38.187168,1.2729056,16,6,0.2,6,30,0,6,0.2,24,0,10.682,8.4142132,5.8106742,4.2071066,1,231.166,14,0,0,12,2,0,0,0,0,0,0,14,10.878315,8.878315,6.5401111,5.1258979,0,0.59167278,4.8073549,68,2.8557529,0.62096673,-0.62096673,0.077502012,0.19385691,90.271217,0,0,0,0,0,0,88.241951,0,59.163895,0,0,0,0,1,0.62019384,0,0,0.37980619,0,237.67706,147.40584,0,0,90.271217,0,0.62400001,-0.61900002,0.62400001,-0.61900002,0.07692308,0.19386107,1,0.62019384,0,0,0.37980619,0,237.67706,147.40584,0,0,90.271217,0,0.07692308,0.19386107,12.071428,4.6799998,2.0204082,12.433303,4.8318233,2.0897577,4.2911091,36.148689,18.331312,6.4202323,0,0,0,0,14,0,0,0,0,226.28833,0,0,4.9306798,0,0,0,0,19.113449,0,0,0,0,249.96822,6.4913998,0,0,0,19.113449,0,38.366875,0,211.60135,0,0.75210935,237.67706,307.35687,4.5380001,3.0444665,-108.6435,-629.14966,-29.108231,-9.1566696,9.1566696,-0.07525,46.23785,2.8604975,-0.43998644,34.892895,0.039665446,-0.95527011,0.37066329,6.8161449,0.020735001,1.2579867,35.332878,3.8108215,-107.15012,-621.00568,-14.19861,-9.5383902,9.5383902,-0.68267,0.51472443,1961.5917,2.9130125,2.8241277,-99.87072,-617.68427,-26.967541,-9.2426395,9.2426395,-0.17474,423.66721,220.12929,203.5379,423.66721,0,137.36067,125.98997,16.591379,11.37071,0.51958066,0.48041934,1,0,0.32421833,0.29737955,254.24152,0.99627095,0.092896208,2.1539888,2.1447084,0.65651166,232.03125
mol1030,O=C1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)OC)C4(C)CCC32)C1,117,15,0.46666667,0.875,8,3.525614,9.3067408,1999,55,0,68,80.219055,1.179692,40,9,0.12676056,0,71,2,9,0.12676056,69,0,18.467022,17.242277,11.878177,10.857555,1,388.59198,28,0,0,25,0,0,0,0,3,0,0,31,20.104084,17.396976,13.291697,11.021641,0,0.39893496,5.9541965,158,1.4752103,1.6869404,-1.6869404,0.15525995,0.18881635,208.92088,12.796158,8.458519,0,0,14.708499,0,69.610504,56.243034,0,0,0,27.133842,2.503756,0.88923866,0.38836357,0.074024558,0.11076135,0.61163646,0.03673679,356.02908,155.49113,29.637598,44.346096,244.88406,14.708499,1.689,-1.6849999,1.689,-1.6849999,0.15512137,0.18931751,0.88923866,0.38836357,0.074024558,0.11076135,0.61163646,0.03673679,356.02908,155.49113,29.637598,44.346096,244.88406,14.708499,0.15512137,0.18931751,21.240376,7.921875,3.5496745,19.8717,7.3924584,3.306428,5.2464542,73.077721,47.56028,11.245347,2,0,0,0,23,27.133842,0,0,0,311.02844,25.670774,0,5.8037,0,13.433075,58.724319,0,26.464777,35.383869,0,0,207.55246,99.978043,11.0638,58.724319,0,26.464777,0,0,207.55246,13.433075,135.36191,43.369999,0.66761476,400.37518,582.06024,5.6129999,4.1539631,-204.50356,-1923.8561,-185.52454,-10.23758,10.23758,0.91946,111.08952,29.631979,-2.8927257,51.046268,0.27697998,-2.0926268,0.61377329,12.072954,0.12748452,17.447557,53.938995,3.5299237,-205.14024,-1895.4313,-113.14617,-10.55679,10.55679,0.70815003,0.636343,6694.9683,4.1507573,4.0316553,-193.52534,-1905.6068,-178.12444,-10.44725,10.44725,0.83420002,649.48358,505.75507,143.72853,568.90039,80.583183,854.22028,242.18259,362.02652,612.03772,0.77870333,0.22129664,0.87592733,0.1240727,1.31523,0.37288484,434.77637,0.92387855,0.17670028,3.3300714,2.177506,1.3998199,420.60938
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mol1060,O=C(CC(C)(C)C(=O)O)c1cc(C)ccc1C,118.2,8,0.5,1,4,2.8756995,7.8887963,518,25,6,35,46.408398,1.3259543,18,9,0.25714287,6,35,2,9,0.25714287,27,0,10.702868,9.4391575,5.5769958,4.9451408,0,234.295,17,0,0,14,0,0,0,0,3,0,0,17,13.215178,10.215178,7.7368879,6.004837,0,0.52255934,5.0874629,84,2.6084669,1.3211714,-1.3211714,0.20110473,0.25042573,70.625259,12.796158,0,8.458519,10.324173,14.708499,0,54.167339,62.005161,0,0,0,27.133842,7.7675405,0.77635419,0.56373692,0.1302356,0.22364581,0.43626305,0.093410201,208.05243,151.07388,34.901382,59.934055,116.91261,25.032671,1.324,-1.322,1.324,-1.322,0.20090635,0.25037822,0.77635419,0.56373692,0.1302356,0.22364581,0.43626305,0.093410201,208.05243,151.07388,34.901382,59.934055,116.91261,25.032671,0.20090635,0.25037822,15.058824,5.7600002,4,11.552552,4.3393188,2.9699559,2.9488358,39.048275,21.593725,6.7094765,3,0,0,2,12,13.566921,0,0,0,187.49339,23.167019,27.133842,2.98704,0,13.433075,23.862217,25.385227,33.418941,0,0,52.929554,18.868406,133.30406,6.6280298,47.724434,0,25.385227,9.5567245,0,71.797958,13.433075,133.30406,54.369999,0.69900572,267.98648,335.18323,2.671,1.5708195,-130.19327,-825.23901,-122.66557,-9.2802896,9.2802896,-0.23322999,49.125175,6.1773257,-2.1003475,32.931713,0.08794152,-2.9379723,1.2017581,4.7106996,3.2826297,4.0157404,35.032059,1.5539716,-130.58711,-814.64105,-99.848877,-9.4136,9.4136,-0.42765,0.18030046,2245.9011,3.0960917,1.57508,-122.21383,-811.35962,-129.1069,-9.38694,9.38694,-0.31380001,454.12686,274.4292,179.69766,364.49286,89.63401,363.34427,237.5603,94.731544,125.78396,0.60430074,0.39569926,0.80262339,0.19737658,0.80009419,0.52311438,275.86844,0.93495947,0.091983013,2.8143461,1.8653908,0.85355467,250.59375
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mol1066,O=C(OCCC)C1=C(NC(C)=C(C(=O)OCCC)C1c1ccccc1)C,118.5,12,0.5,1,6,3.2029183,9.1599836,1552,42,6,53,74.959152,1.4143237,27,13,0.24074075,6,54,4,13,0.24074075,44,0,15.925522,13.792529,9.0847692,7.1909227,0,357.44998,26,0,0,21,0,0,0,1,4,0,0,27,19.104084,14.982763,12.506437,8.7187443,0,0.40176207,5.7548876,126,2.2684882,1.9900588,-1.9900588,0.14667828,0.15659092,90.327744,68.291061,8.6190128,0,0,29.416998,0,57.106522,98.769875,0,0,0,27.270733,5.0075121,0.83967328,0.48895535,0.08388111,0.16032673,0.51104468,0.076445624,323.11423,188.15465,32.278244,61.695244,196.65482,29.416998,1.992,-1.992,1.992,-1.992,0.14658634,0.15662651,0.83967328,0.48895535,0.08388111,0.16032673,0.51104468,0.076445624,323.11423,188.15465,32.278244,61.695244,196.65482,29.416998,0.14658634,0.15662651,22.29081,11.111111,5.75,17.640604,8.7054558,4.4728522,5.9065194,59.271412,35.924587,10.278673,2,0,0,1,17,27.133842,0,0,5.6825762,281.24435,47.823612,0,3.8278,18.01075,15.490929,69.724205,41.852516,3.185575,11.884645,4.4107962,88.215919,37.736813,133.30406,10.02187,69.724205,0,18.01075,19.481016,0,125.95274,57.343445,133.30406,64.629997,0.70146596,384.80945,509.57568,4.4679999,4.5701408,-197.28842,-1569.4432,-140.64679,-8.5725203,8.5725203,-0.15572,53.771564,11.474983,-1.4918075,43.018719,0.10813694,-0.49689808,0.14603029,4.869966,1.9791205,-5.8462696,44.510525,4.2153735,-197.89211,-1552.6631,-130.03792,-8.7996902,8.7996902,-0.25604999,0.27535808,5391.6377,3.8837628,4.1782398,-183.93687,-1546.1405,-139.62482,-8.6631498,8.6631498,-0.208,664.3194,468.52722,195.79219,617.98401,46.335403,933.30621,390.01804,272.73502,543.28821,0.70527405,0.29472598,0.9302513,0.069748677,1.4049058,0.58709419,417.73843,0.97389525,0.29320577,3.6112256,2.055006,1.9554236,367.03125
mol1069,Clc1ccc2oc(C=CC(=O)C)c(c2c1)c1oc(C)cc1,118.5,9,0.44444445,0.80000001,5,3.0269096,8.5168753,888,30,14,34,50.626263,1.4890078,13,5,0.1388889,15,36,2,6,0.16666667,19,0,12.40009,10.041451,6.8969684,5.309401,1,300.741,21,0,0,17,1,0,0,0,3,0,0,23,14.982763,11.568549,10.041714,7.2540202,0,0.48250595,5.523562,112,1.7248868,1.4556736,-1.4556736,0.10521141,0.31589597,32.320602,32.066242,33.834076,8.458519,0,0,0,123.27969,29.581947,0,0,0,13.566921,5.0075121,0.93321323,0.61642039,0.066786759,0.066786759,0.38357961,0,259.54108,171.43607,18.574432,18.574432,106.67944,0,1.456,-1.455,1.456,-1.455,0.10508242,0.3161512,0.93321323,0.61642039,0.066786759,0.066786759,0.38357961,0,259.54108,171.43607,18.574432,18.574432,106.67944,0,0.10508242,0.3161512,15.879017,6.6299357,3.5045972,11.629207,4.7734537,2.4903057,2.6434038,43.174309,19.421692,8.2964554,1,0,0,0,13,13.566921,0,0,0,207.99513,47.30011,0,5.2831202,0,5.6876111,23.862217,0,10.897642,19.014692,0,125.40328,17.643185,105.80067,8.3718004,42.876907,0,0,10.897642,19.544178,105.85911,23.330795,105.80067,43.349998,0.78185731,278.11551,384.64948,4.0289998,1.0747958,-159.88994,-991.45624,-6.6143699,-8.5488901,8.5488901,-1.23799,27.945297,5.2160039,-5.2716799,18.085085,0.021885473,-4.3393264,-0.30755299,2.0859931,0.054132707,2.8438835,23.356766,1.2933391,-159.42267,-983.90985,-46.469769,-8.6674099,8.6674099,-1.1614701,0.57868779,4371.9497,3.8127756,1.3368242,-147.86089,-973.65259,-30.563379,-8.6141005,8.6141005,-1.25401,545.61658,276.02313,269.59344,504.80121,40.815399,401.88968,392.25848,6.4296818,9.6312103,0.5058921,0.49410787,0.92519403,0.074806005,0.73657894,0.71892697,315.70764,1.0437299,0.036819577,3.027108,2.7219636,0.58085442,288.14062
mol1071,O=C(Nc1ccccc1C#Cc1ccccc1)C,118.5,10,0.5,1,5,3.1486831,8.0286398,666,22,12,31,41.474369,1.3378829,13,5,0.15625,12,32,1,6,0.1875,18,1,10.104401,9.1961527,5.6921582,4.9880338,0,235.286,18,0,0,16,0,0,0,1,1,0,0,19,12.794683,11.087576,8.7540197,7.3601732,0,0.52150291,5.2479277,86,1.7490343,1.1956713,-1.1956713,0.18580559,0.27208865,35.960915,45.088024,0,8.6190128,12.949531,0,0,49.019615,92.89151,0,0,0,13.566921,0.13689101,0.89678544,0.60261577,0.053067744,0.10321455,0.3973842,0.050146807,231.57907,155.61493,13.703812,26.653343,102.61749,12.949531,1.196,-1.1950001,1.196,-1.1950001,0.18561873,0.27196652,0.89678544,0.60261577,0.053067744,0.10321455,0.3973842,0.050146807,231.57907,155.61493,13.703812,26.653343,102.61749,12.949531,0.18561873,0.27196652,14.409972,7.5555553,4.8979592,9.3978195,4.7900052,3.0403864,2.5008671,38.730309,15.829691,7.3723636,1,0,0,1,14,13.566921,0,0,5.6825762,207.71896,19.649082,0,3.0448079,0,23.269535,23.862217,34.061146,6.37115,0,0,158.78867,0,36.082764,7.3167701,23.862217,0,0,40.432297,20.767498,158.78867,5.2587838,33.326015,29.1,0.67762202,258.23242,347.22308,3.901,3.375658,-119.3606,-710.2998,60.090611,-8.7136898,8.7136898,-0.21532001,41.498795,3.5536571,-2.4390097,32.602642,0.0011745397,-1.7951831,0.49711224,3.1332839,0.085674264,1.7109246,35.041653,2.9544401,-119.51943,-706.8811,56.62571,-8.6399498,8.6399498,-0.24072,0.49567002,3226.0479,3.7028606,3.2545865,-110.56035,-694.8819,55.792679,-8.6616602,8.6616602,-0.28676,507.18021,297.25214,209.92807,466.2272,40.952999,355.51355,250.86404,87.324059,104.6495,0.58608782,0.41391221,0.91925353,0.08074645,0.70096099,0.49462509,281.27563,0.92643678,0.07077869,3.440392,2.0186279,0.91529095,253.96875
mol1072,O=Nc1ccc(cc1)C(=O)OC1Cc2ccccc21,118.5,12,0.5,1,6,3.2934899,8.1599693,780,26,12,30,45.794724,1.5264908,11,4,0.125,12,32,2,4,0.125,18,0,10.075217,8.4032593,5.9993258,4.9491944,0,253.25699,19,0,0,15,0,0,0,1,3,0,0,21,13.242276,9.828063,9.2751884,6.7659864,0,0.51875818,5.3923173,100,1.4358438,1.1846716,-1.1846716,0.24849238,0.2558082,19.440624,43.293404,6.6995511,0,0,14.708499,0,64.32196,49.019615,16.965525,0,0,13.566921,2.503756,0.86647928,0.63498986,0.069714934,0.13352072,0.36501011,0.063805781,199.74068,146.37778,16.070677,30.779177,84.142075,14.708499,1.186,-1.184,1.186,-1.184,0.24789207,0.25591215,0.86647928,0.63498986,0.069714934,0.13352072,0.36501011,0.063805781,199.74068,146.37778,16.070677,30.779177,84.142075,14.708499,0.24789207,0.25591215,13.959184,6.1854935,3.0295858,9.5100956,4.115139,1.9782722,2.059756,37.240723,15.857277,7.1119809,3,0,0,0,13,41.417706,0,0,0,157.3606,23.911806,0,3.6341701,0,7.7454643,10.999887,24.098869,33.418941,38.692966,0,141.14548,6.4686494,2.7567475,7.0310502,34.862103,19.82456,24.098869,16.025373,2.7567475,160.01389,7.7454643,0,55.73,0.76633584,230.51985,330.47781,3.681,1.5705925,-140.32591,-819.07196,22.136749,-9.5350704,9.5350704,-1.35294,54.375088,10.52428,-0.61553299,37.99321,0.0070037637,-1.4516157,0.015658027,3.3543141,0.13246249,2.4806221,38.608746,2.0285597,-140.63602,-813.09863,3.5636899,-9.4616804,9.4616804,-1.36449,0.38342518,3745.1846,3.8455272,1.7431414,-129.46832,-800.54108,21.544149,-9.6329803,9.6329803,-1.3425699,480.82172,243.78503,237.03668,448.34296,32.478771,289.12906,280.65143,6.7483559,8.4776239,0.50701755,0.49298248,0.93245155,0.067548469,0.60132277,0.58369124,269.19727,1.0835973,0.052768063,3.6218133,1.5146322,0.83197761,233.71875
mol1073,Clc1ccc([N+](=O)[O-])c(N)c1,118.5,6,0.5,1,3,2.3280098,6.6127062,150,14,6,16,32.880585,2.0550365,5,2,0.125,6,16,1,2,0.125,9,0,6.2070045,3.2320509,3.182411,1.7380339,0,172.571,11,0,0,6,1,0,0,2,2,0,0,11,8.4307213,3.8533711,5.1090608,2.4663265,0,0.68403846,4.4594316,52,2.4838595,0.95288283,-0.95288283,0.30281961,0.31144798,16.774651,23.523743,17.238026,0,0,6.6995511,0,24.509808,29.581947,0,0,0,40.582169,0,0.70246208,0.59577107,0.25537848,0.29753792,0.4042289,0.042159434,111.62817,94.67392,40.582169,47.281719,64.23597,6.6995511,0.95300001,-0.95200002,0.95300001,-0.95200002,0.30325288,0.31197479,0.70246208,0.59577107,0.25537848,0.29753792,0.4042289,0.042159434,111.62817,94.67392,40.582169,47.281719,64.23597,6.6995511,0.30325288,0.31197479,9.090909,3.5999999,2.2145329,7.4451408,2.8832083,1.7384502,1.9514447,19.877966,6.4820352,4.0420933,0,0,0,1,6,0,0,0,17.742489,85.555214,47.330151,0,1.8566999,32.897186,7.0856161,0,50.935009,0,0,0,56.430161,0,44.66214,4.2858801,7.0856161,0,50.935009,0,9.014102,85.826744,0,39.148643,71.839996,0.94095796,158.9099,183.39926,1.796,4.2647471,-98.108124,-418.29184,14.73109,-9.2682199,9.2682199,-1.07076,42.348137,7.6934819,-0.20976311,23.874441,0.00037145356,-5.3310928,0.9848035,2.23405,1.7425203,7.5609879,24.084204,3.7836761,-97.444572,-414.59317,31.6609,-9.8670597,9.8670597,-1.24239,0.95053685,1141.9247,2.5723782,4.2531824,-87.31559,-404.12311,6.55795,-9.3062,9.3062,-1.2237,320.7413,135.70851,185.03279,231.47398,89.267303,129.33022,176.15121,49.324276,46.821003,0.42310894,0.57689106,0.7216844,0.2783156,0.40322283,0.5492003,162.67975,1.2703639,0.00010869729,1.8731656,1.6116904,0.019529248,135.84375
mol1074,O=C(OCC)C=1C(N=NC=1C)C,118.5,6,0.5,1,3,2.449873,6.8687649,195,15,0,23,37.988178,1.6516598,11,6,0.26086956,0,23,3,6,0.26086956,20,0,7.4180307,5.7071066,3.8012438,2.4571068,1,167.188,12,0,0,8,0,0,0,2,2,0,0,12,9.1378279,6.0165076,5.6639023,2.8618073,0,0.65002245,4.5849624,56,2.4956205,0.97982144,-0.97982144,0.28724745,0.32092932,38.388474,36.881168,0,2.2085397,0,14.708499,0,56.243034,0,0,18.842079,0,13.566921,2.503756,0.83212197,0.49718863,0.087653868,0.16787805,0.50281137,0.080224179,152.56329,91.155792,16.070677,30.779177,92.186684,14.708499,0.99299997,-0.99400002,0.99299997,-0.99400002,0.29607251,0.3138833,0.83212197,0.49718863,0.087653868,0.16787805,0.50281137,0.080224179,152.56329,91.155792,16.070677,30.779177,92.186684,14.708499,0.29607251,0.3138833,10.083333,4.296875,2.25,7.5724158,3.133575,1.6031834,1.9773943,25.218723,16.219276,4.4989853,3,0,0,0,5,32.409,0,0,0,112.49236,30.611359,0,0.97438997,0,13.258959,34.862103,25.337055,0,33.326015,0,0,0,99.978043,4.6093998,34.862103,33.326015,4.4107962,0,0,0,34.185219,99.978043,51.02,0.75169545,183.34247,222.41454,1.0779999,2.7872245,-96.623894,-487.91245,-4.6768198,-10.60242,9.5854397,-6.0148602,67.274551,35.011505,-1.4739538,6.2867761,0.014560018,-0.13803077,-7.3484211,31.952358,43.218952,1.3577698,7.7607298,2.6696446,-96.977676,-483.96426,-32.73634,-10.77837,9.9748802,-6.2860599,0.54502922,1051.74,2.5081391,2.9837093,-87.920563,-474.63837,-19.42594,-10.48646,9.6110001,-6.0956702,367.73737,237.2578,130.47955,341.14578,26.59156,232.03813,127.60901,106.77824,104.42912,0.64518273,0.35481724,0.92768872,0.072311282,0.63098872,0.34701127,198.82106,0.99322677,0.082805626,2.3844087,1.6870427,0.68613666,168.32812
mol1077,O=C1c2cccc(OC)c2C1=O,119,6,0.5,1,3,2.3230491,6.8814173,182,17,6,18,26.264662,1.4591479,6,2,0.10526316,6,19,2,2,0.10526316,11,0,6.4567957,5.2320509,3.5146377,2.4940169,1,162.144,12,0,0,9,0,0,0,0,3,0,0,13,8.7151785,6.0080719,5.7532187,3.4831634,0,0.68129086,4.7004399,64,2.0733857,1.0529372,-1.0529372,0.22421803,0.32972685,27.206198,36.259377,0,0,16.917038,0,0,24.509808,12.254904,0,0,0,27.133842,2.503756,0.68283772,0.45237827,0.20191173,0.31716225,0.54762173,0.11525052,100.23029,66.402313,29.637598,46.554638,80.382614,16.917038,1.052,-1.053,1.052,-1.053,0.2243346,0.32953465,0.68283772,0.45237827,0.20191173,0.31716225,0.54762173,0.11525052,100.23029,66.402313,29.637598,46.554638,80.382614,16.917038,0.2243346,0.32953465,8.5917158,3.0470915,1.1479592,5.8155122,1.9800785,0.7221933,0.95959753,22.246758,10.391242,4.2656436,2,0,0,0,6,27.133842,0,0,0,87.500992,27.879314,0,1.0742,10.999887,11.375222,0,0,54.095581,35.383869,0,52.929554,0,5.2434282,4.1655002,47.724434,10.999887,0,11.614578,0,52.929554,11.375222,35.383869,43.369999,0.80556262,146.78493,201.28044,0.95999998,6.2796154,-95.090942,-432.69495,-19.32206,-9.8010502,9.8010502,-0.81300998,70.347023,51.982681,2.2221618,21.191988,5.8068039e-05,-4.2344031,-7.619556,4.8561392,0.07333602,-0.064284578,18.969826,5.8284683,-95.385902,-431.9794,-48.668571,-9.5541697,9.5541697,-0.84957999,1.1094595,924.98419,2.3884532,5.3918095,-88.343575,-422.9772,-39.735569,-9.7520304,9.7520304,-0.79360998,336.28415,199.6198,136.66435,212.84039,123.44377,210.00003,143.90756,62.955441,66.092461,0.59360451,0.40639547,0.6329183,0.36708173,0.62447196,0.42793444,168.54306,1.0735791,0.018724417,2.2022753,1.561059,0.30135316,151.03125
mol1079,O=C(O)C1C(CC(O)c2ccccc2)C2CCC1(C)C2(C)C,119,9,0.44444445,0.80000001,5,3.0437098,8.6459312,974,40,6,48,60.401257,1.2583596,26,9,0.18000001,6,50,1,9,0.18000001,43,0,13.620149,12.317472,8.2462788,7.560349,0,302.414,22,0,0,19,0,0,0,0,3,0,0,24,16.120956,13.120955,10.287529,8.5554781,0,0.46637034,5.5849624,124,1.7734978,1.6839271,-1.6839271,0.15649168,0.22992237,76.776947,30.497244,0,0,20.648346,14.708499,0,28.312479,117.51756,0,0,0,13.566921,15.535081,0.79702032,0.5508576,0.091641642,0.20297967,0.4491424,0.11133803,253.10422,174.93204,29.102001,64.458847,142.63104,35.356846,1.689,-1.684,1.689,-1.684,0.15630551,0.22980997,0.79702032,0.5508576,0.091641642,0.20297967,0.4491424,0.11133803,253.10422,174.93204,29.102001,64.458847,142.63104,35.356846,0.15630551,0.22980997,16.84375,5.8171744,2.5123968,14.411788,4.9381514,2.1205812,3.2348905,53.182617,29.381382,8.6337624,3,0,0,3,18,0,0,0,0,231.98598,14.708499,40.700764,3.9786999,25.385227,7.7454643,23.862217,25.385227,16.417963,0,0,88.215919,63.073864,99.978043,8.5357599,23.862217,25.385227,38.617615,9.6542244,0,144.82114,7.7454643,99.978043,57.529999,0.6922124,317.56308,436.88034,4.0359998,3.8684154,-162.74524,-1256.077,-129.37886,-9.5202398,9.5202398,0.066339999,327.98431,180.62865,-0.22925875,86.49382,0.1186226,-5.4384031,0.92303836,50.346859,0.35770428,9.7368383,86.670372,3.7221715,-163.2372,-1232.7719,-82.374969,-9.5620604,9.5620604,-0.03125,0.36835831,3869.7688,3.5771863,3.6572878,-153.24889,-1238.188,-125.06574,-9.6500998,9.6500998,0.0035699999,522.70453,316.26819,206.43633,426.00876,96.695747,534.17694,347.63879,109.83184,186.53816,0.60506111,0.39493889,0.81500876,0.18499123,1.0219482,0.66507709,328.82178,0.97528321,0.14787546,3.1596122,1.6730044,1.2150155,310.07812
mol1083,N=1NC(C)=C(Cc2ccccc2)C=1C,119,7,0.42857143,0.75,4,2.6959996,7.3029351,307,17,6,28,36.283421,1.2958364,14,4,0.13793103,6,29,2,4,0.13793103,21,0,8.5410719,7.5938582,4.8150039,4.1177902,0,186.258,14,0,0,12,0,0,0,2,0,0,0,15,9.9662552,8.552042,6.7708569,5.4543605,0,0.61744827,4.9068904,70,1.8419644,0.78488898,-0.78488898,0.19682176,0.2556482,49.523952,28.026482,0,8.6190128,0,0,0,41.912434,61.274521,0,3.8753545,9.4210396,0,0,0.95351142,0.57479268,0.046488576,0.046488576,0.42520729,0,193.23175,116.48335,9.4210396,9.4210396,86.169449,0,0.78500003,-0.78500003,0.78500003,-0.78500003,0.19617835,0.25605094,0.95351142,0.57479268,0.046488576,0.046488576,0.42520729,0,193.23175,116.48335,9.4210396,9.4210396,86.169449,0,0.19617835,0.25605094,10.515555,4.6799998,2.5344,7.3285823,3.1609018,1.6708488,1.6546378,32.655102,15.964898,5.8055792,1,0,0,1,10,9.4210396,0,0,9.4210396,158.08495,13.399102,0,2.4821701,17.888229,2.7567475,0,0,3.185575,41.473736,0,88.215919,0,66.652031,5.90907,0,16.663008,17.888229,9.1278973,0,107.08433,2.7567475,66.652031,24.389999,0.66384578,202.6528,280.57422,4.6810002,2.0138803,-92.862549,-551.94086,70.187981,-9.09797,9.09797,0.50929999,74.164955,30.896849,-0.4421483,16.966827,0.0042612934,-1.2127998,-3.8593669,28.305336,34.835552,1.851048,17.408976,2.012325,-93.069885,-548.4292,44.616322,-9.2500696,9.2500696,0.24539,0.36807582,1423.7151,2.7647386,2.2335186,-85.046791,-538.95825,49.29752,-9.2126703,9.2126703,0.36192,400.41669,252.98549,147.4312,377.72702,22.68968,198.59361,115.7335,105.55429,82.860115,0.63180554,0.36819443,0.94333482,0.056665167,0.49596736,0.28903264,234.10696,0.91219097,0.16608702,2.3980262,1.7336307,0.97728622,204.1875
mol1084,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc([N+](=O)[O-])cc1,119,16,0.5,1,8,3.7367303,10.13266,4134,84,6,42,80.022575,1.9052994,5,11,0.26190478,6,42,2,11,0.26190478,34,0,16.406755,7.809401,8.3269444,3.8213673,0,584.18201,37,0,0,15,0,17,0,2,3,0,0,37,29.844934,8.5604782,16.053549,4.6716685,0,0.30337483,6.2094536,204,3.3632574,4.3351121,-4.3351121,0.10618794,0.074054711,31.209358,21.089579,0,8.6190128,0,6.6995511,37.627407,24.509808,0,0,202.44681,0,47.497971,0.13689101,0.757891,0.72292042,0.12540889,0.24210903,0.27707958,0.11670014,287.87457,274.59146,47.634861,91.961815,105.24491,44.326958,4.3340001,-4.336,4.3340001,-4.336,0.10613751,0.074031368,0.757891,0.72292042,0.12540889,0.24210903,0.27707958,0.11670014,287.87457,274.59146,47.634861,91.961815,105.24491,44.326958,0.10613751,0.074031368,35.027027,10.43787,5.4982166,28.482815,8.4363794,4.4245224,6.4943743,43.808964,28.791035,7.8021016,1,0,0,1,30,13.566921,0,0,5.6825762,294.38669,60.279682,0,6.5426998,0,50.883179,23.862217,50.935009,0,0,0,70.572739,0,259.83542,8.2410097,30.947832,254.32193,71.463036,0,23.524246,70.572739,5.2587838,0,74.919998,1.317153,379.8364,443.51871,8.8942003,4.2390313,-503.42114,-3439.293,-783.95312,-10.1815,10.1815,-1.50519,65.546715,11.680347,4.0651689,37.05225,0.045091972,-4.7471032,1.3721679,3.1995857,1.225615,12.197269,32.98708,3.5653057,-499.3223,-3357.813,-722.80249,-10.22963,10.22963,-2.0618801,0.92927331,13932.171,4.8835464,4.0562377,-457.28909,-3307.1199,-843.42914,-10.18629,10.18629,-1.76934,610.15472,129.98001,480.17471,496.70554,113.44918,563.33337,2082.0376,350.1947,1518.7041,0.21302795,0.78697205,0.81406492,0.18593511,0.92326313,3.4123108,382.94528,1.7730187,0.049795147,4.7104502,1.3143054,1.0511287,329.48438
mol1086,O=C(ON)C(C)(C)c1ccc(C)cc1,119,8,0.5,1,4,2.6813197,7.3149004,298,21,6,29,42.224342,1.4560118,15,7,0.24137931,6,29,1,7,0.24137931,22,0,8.703248,7.309401,4.4653177,3.8213673,1,193.246,14,0,0,11,0,0,0,1,2,0,0,14,10.767585,8.0604782,6.4803991,4.7876935,0,0.59167278,4.8073549,68,2.5672226,1.1438216,-1.1438216,0.25227213,0.22947623,38.388474,17.061544,0,17.238026,0,14.708499,0,58.451572,51.228157,0,0,17.756165,13.566921,0,0.79846007,0.61735207,0.13714173,0.2015399,0.38264793,0.064398162,182.36777,141.00281,31.323086,46.031586,87.396545,14.708499,1.1440001,-1.1440001,1.1440001,-1.1440001,0.25262237,0.22902098,0.79846007,0.61735207,0.13714173,0.2015399,0.38264793,0.064398162,182.36777,141.00281,31.323086,46.031586,87.396545,14.708499,0.25262237,0.22902098,12.071428,4.6799998,2.75,9.3661032,3.5535426,2.053688,2.3773463,32.065895,17.292105,5.5941968,2,0,0,1,10,13.566921,0,0,0,155.8764,20.610859,22.945175,1.68952,35.51152,7.7454643,35.080978,0,6.37115,0,0,70.572739,0,99.978043,5.4484401,35.080978,0,0,6.37115,35.51152,70.572739,7.7454643,99.978043,52.32,0.69916022,228.39935,276.39731,2.665,3.4134607,-106.74197,-617.36938,-35.466881,-9.3512497,9.3512497,0.22494,41.040245,3.0146232,2.9777431,31.941792,0.012783874,-1.5411667,0.50299883,4.5764108,0.30037445,0.99163699,28.964048,3.0825291,-107.07247,-612.32281,-20.76865,-9.4220104,9.4220104,-0.1099,0.38356844,1475.8064,2.7635,3.1198423,-99.000206,-603.64252,-37.08733,-9.4538603,9.4538603,0.11583,418.65833,265.20441,153.45395,369.16263,49.495724,303.39383,175.55132,111.75046,127.84252,0.63346261,0.36653739,0.88177538,0.11822462,0.7246812,0.4193188,236.80133,0.95629346,0.2247688,2.5750339,1.4957132,1.2208182,202.07812
mol1087,Clc1ccccc1NC(=S)C(=O)c1ccccc1,119,10,0.5,1,5,3.0940723,8.0325317,641,25,12,28,48.083687,1.7172745,10,4,0.13793103,12,29,2,4,0.13793103,15,0,10.963039,7.6961522,6.1214771,4.2380338,0,275.759,18,0,0,14,1,0,0,1,1,0,1,19,12.957819,9.2507124,8.6815405,6.1329932,0,0.52150291,5.2479277,88,1.8097804,1.123073,-1.123073,0.17124584,0.25522161,17.583704,42.908222,40.003525,8.458519,0,0,0,24.509808,115.36627,0,0,0,13.703812,0,0.94780171,0.5849908,0.052198265,0.052198265,0.4150092,0,248.83005,153.5799,13.703812,13.703812,108.95396,0,1.122,-1.123,1.122,-1.123,0.171123,0.25556546,0.94780171,0.5849908,0.052198265,0.052198265,0.4150092,0,248.83005,153.5799,13.703812,13.703812,108.95396,0,0.171123,0.25556546,14.409972,6.9632001,3.9958377,11.651969,5.5548,3.1558058,3.5957978,38.289928,14.11007,7.7724113,2,0,0,1,12,44.951431,0,0,5.6825762,178.58669,23.833683,0,3.7605,0,24.411711,0,0,27.047791,0,0,162.28926,0,87.09742,7.8786201,23.862217,0,0,3.185575,24.268105,158.78867,6.40096,84.340675,61.189999,0.80944288,262.53387,340.67752,3.1930001,3.9852235,-131.12247,-764.59467,46.524509,-8.7832203,8.7832203,-1.00222,60.392021,11.288892,2.2141235,41.852383,0.099036038,-2.1267819,1.1577899,3.0828063,0.578969,2.9111149,39.63826,3.4784656,-131.89015,-759.5448,49.050381,-9.0195398,9.0195398,-0.95423001,0.71803409,3210.3606,3.412024,4.664052,-120.08669,-744.07861,51.71833,-8.8898897,8.8898897,-1.44221,487.39191,243.71115,243.68076,458.36411,29.027779,273.44391,273.65347,0.030393431,0.20957932,0.50003117,0.49996883,0.94044262,0.059557367,0.56103498,0.56146497,278.04208,1.1041402,0.10494416,3.5306988,1.1976111,1.143773,249.75
mol1092,s1c(C)ccc1C(c1cc(OC)c(OC)cc1[N+](=O)[O-])c1sc(C)cc1,119.5,10,0.5,1,5,3.08161,9.1699152,1496,41,16,45,75.712143,1.6824921,19,10,0.21276596,16,47,1,10,0.21276596,30,0,16.571148,12.041451,9.6050825,5.342093,0,389.496,26,0,0,19,0,0,0,1,4,0,2,28,18.84457,13.438793,12.439091,7.0873537,0,0.41210872,5.8073549,136,1.8681437,1.9794651,-1.9794651,0.14029804,0.17445458,94.31646,55.212666,16.917038,39.521236,0,6.6995511,0,49.750259,57.388817,8.3692026,0,0,33.931049,5.0075121,0.87568402,0.42070565,0.10606673,0.12431598,0.57929438,0.018249249,321.47568,154.44684,38.93856,45.638111,212.66695,6.6995511,1.98,-1.979,1.98,-1.979,0.14040405,0.17433047,0.87568402,0.42070565,0.10606673,0.12431598,0.57929438,0.018249249,321.47568,154.44684,38.93856,45.638111,212.66695,6.6995511,0.14040405,0.17433047,20.727041,9,4.54321,17.344885,7.474709,3.7528913,4.9864602,56.217068,30.418934,10.670223,0,0,0,0,19,0,0,0,0,289.68948,62.555149,0,5.5320401,21.999775,7.0856161,0,50.935009,8.6191797,70.767738,4.4107962,105.85911,0,142.451,10.52574,7.0856161,21.999775,50.935009,23.516832,2.7567475,105.85911,0,199.97514,64.279999,0.80301684,367.1138,485.04089,4.6817398,4.1627169,-198.03139,-1506.0212,6.74891,-9.1003904,9.1003904,-0.66755003,77.329567,21.262886,-0.21911635,38.129871,0.075875506,-6.5804858,0.62486875,5.6811428,0.51487875,11.554925,38.348988,3.7083151,-201.48157,-1495.3108,5.1361299,-9.3245697,9.3245697,-0.87344998,0.82498765,5332.7524,3.7001917,3.5520086,-184.2121,-1471.6802,7.44768,-9.4226904,9.4226904,-0.74869001,640.56653,441.28052,199.28604,562.39001,78.176521,873.73541,394.38708,241.99446,479.34833,0.68889093,0.31110904,0.87795722,0.12204278,1.3640041,0.61568481,401.30206,1.0938978,0.21788266,3.2001963,2.6209304,1.4937844,356.0625
mol1094,O=C1OC(C(C)C)C2(OC(C)(C)C1CC2)C,119.5,6,0.33333334,0.5,4,2.365278,7.7645631,359,33,0,38,48.453148,1.2750828,22,6,0.15384616,0,39,1,6,0.15384616,38,0,10.871009,9.6462641,6.1680598,5.1158609,1,226.31599,16,0,0,13,0,0,0,0,3,0,0,17,12.137828,9.7236147,7.2614727,5.1605191,0,0.56510133,5.0874629,90,2.3602791,1.2353814,-1.2353814,0.2172416,0.29498038,89.573105,9.1703148,0,0,0,14.708499,0,73.64566,37.495354,0,0,0,13.566921,5.0075121,0.86312747,0.53344101,0.076385386,0.13687253,0.46655899,0.060487144,209.88443,129.71545,18.574432,33.282932,113.45192,14.708499,1.233,-1.234,1.233,-1.234,0.21735604,0.2949757,0.86312747,0.53344101,0.076385386,0.13687253,0.46655899,0.060487144,209.88443,129.71545,18.574432,33.282932,113.45192,14.708499,0.21735604,0.2949757,12.456747,3.75,1.9660494,11.739145,3.5191875,1.8392462,2.5820158,39.955444,28.840553,6.1671791,2,0,0,0,12,16.070677,0,0,0,191.53484,17.212255,0,2.5316999,0,7.7454643,52.330643,0,8.8215923,0,0,0,37.736813,166.63008,6.1011,45.861992,0,8.8215923,6.4686494,0,37.736813,7.7454643,166.63008,35.529999,0.69382745,243.16737,326.18481,2.9330001,4.4684663,-126.82799,-897.11401,-30.367889,-10.21252,10.21252,1.06278,171.78914,74.869339,-1.3734812,57.041149,0.02367973,1.4477156,1.9515917,27.76528,0.047871441,10.255144,58.39122,3.8294973,-127.2719,-883.35236,20.121719,-10.64332,10.64332,0.82143003,0.68658984,1470.3962,2.5489397,4.1019492,-119.56792,-883.4693,-43.632641,-10.28407,10.28407,0.92755997,420.57828,279.94022,140.63808,364.96521,55.613075,345.16629,173.54738,139.30214,171.6189,0.66560787,0.33439213,0.86776996,0.13223003,0.82069451,0.41263992,257.11926,0.95624369,0.34243798,2.2881343,1.3877581,1.3389751,236.67188
mol1098,O=[N+]([O-])c1cccc(c1)C=NO,119.5,7,0.42857143,0.75,4,2.6053088,6.8477259,206,14,6,18,33.142502,1.8412502,6,3,0.16666667,6,18,2,4,0.22222222,10,0,6.0448885,3.8867514,3.1569965,2.1100423,0,166.136,12,0,0,7,0,0,0,2,3,0,0,12,8.9746914,4.6902347,5.736382,3.0412414,0,0.65002245,4.5849624,54,2.3343635,1.0333036,-1.0333036,0.26297554,0.25736061,26.718348,42.10088,0,0,10.324173,6.6995511,0,0,24.509808,10.885262,0,0,45.097191,0,0.62653178,0.48391595,0.27112234,0.37346822,0.51608407,0.10234588,104.21429,80.492264,45.097191,62.120914,85.842949,17.023724,1.035,-1.033,1.035,-1.033,0.26280195,0.25750241,0.62653178,0.48391595,0.27112234,0.37346822,0.51608407,0.10234588,104.21429,80.492264,45.097191,62.120914,85.842949,17.023724,0.26280195,0.25750241,10.083333,4.8888888,3.1141868,6.7430162,3.1344228,1.9308385,1.7612885,20.926758,7.8152418,4.1576867,2,0,0,1,7,10.885262,0,0,0,89.770058,40.6306,16.965525,1.4029,0,7.0856161,42.818459,50.935009,3.185575,19.399862,0,70.572739,0,2.7567475,4.3319201,7.0856161,19.399862,76.539108,3.185575,2.7567475,70.572739,0,17.214357,78.410004,0.85617173,166.33521,194.04518,2.0510001,5.0297785,-101.85941,-449.91129,28.60503,-9.9518604,9.9518604,-1.20635,29.507158,4.1221495,-1.775654,22.653971,4.212511e-05,-7.9743838,1.0572639,1.6643708,0.14510834,0.0093618352,24.429625,5.1023655,-102.13302,-448.18704,32.46059,-9.87848,9.87848,-1.32871,1.0836505,1308.0144,2.8059142,4.9582396,-92.032173,-434.59796,22.2048,-10.07104,10.07104,-1.26483,336.65726,183.08862,153.56865,194.74023,141.91704,189.49672,158.63641,29.51997,30.860306,0.54384273,0.45615724,0.57845247,0.4215475,0.56287724,0.47121042,170.63252,1.1616633,2.6799768e-05,2.4790361,1.4580448,0.012833596,143.01562
mol1099,O=C(N)CC#N,119.5,4,0.5,1,2,1.9086127,4.7417293,32,3,0,10,18.464394,1.8464394,4,3,0.33333334,0,9,1,3,0.33333334,7,1,3.139919,1.7071068,1.4235128,0.70710677,0,84.077995,6,0,0,3,0,0,0,2,1,0,0,5,4.9915638,1.9915638,2.7700555,0.90824831,0,0.85240519,3.321928,20,2.7377737,0.83743095,-0.83743095,0.2773644,0.44063789,0,28.830278,8.701313,17.238026,12.949531,0,0,0,0,0,17.742489,0,13.566921,6.6511192,0.68614995,0.3592037,0.19131437,0.31385005,0.6407963,0.12253568,72.512108,37.960529,20.21804,33.167572,67.719147,12.949531,0.83899999,-0.83700001,0.83899999,-0.83700001,0.27651966,0.44086021,0.68614995,0.3592037,0.19131437,0.31385005,0.6407963,0.12253568,72.512108,37.960529,20.21804,33.167572,67.719147,12.949531,0.27651966,0.44086021,6,3.2,5.3333335,3.7183938,1.750186,2.5575387,1.0846468,10.949172,5.3308282,2.1583731,2,0,0,1,2,31.30941,0,0,17.742489,36.108002,12.949531,0,-0.61461598,32.897186,5.2587838,23.862217,47.661102,0,0,0,0,18.868406,0,1.94244,23.862217,31.059357,0,16.601746,32.897186,18.868406,5.2587838,0,66.879997,0.80817264,105.67968,104.0347,-1.363,5.6878343,-50.877331,-161.64783,-15.27653,-10.98129,10.98129,0.99184,3.12692,1.3759861,-2.8786592,-0.36110061,0.010020955,-5.1046262,0.027151991,0.11195671,0.30715787,1.9629048,2.5175586,5.1794434,-51.006676,-161.48222,-10.7375,-10.99871,10.99871,0.86058003,0.79832011,271.66757,1.7975365,5.8226352,-44.862984,-153.93243,-8.3814297,-10.21174,10.21174,0.71582001,240.94325,148.23708,92.706177,181.78406,59.159195,124.3709,77.59507,55.530899,46.775837,0.61523646,0.38476354,0.75446832,0.24553166,0.51618338,0.32204708,107.92599,1.0657539,0.066770278,1.6460351,0.88371366,0.42533457,78.890625
mol1102,Oc1ccc(OCc2ccccc2)cc1,120,10,0.5,1,5,3.0677631,7.4599185,420,17,12,27,35.256695,1.3058035,12,4,0.14285715,12,28,0,4,0.14285715,16,0,8.2587214,7.4032593,4.8020101,4.0856042,0,200.237,15,0,0,13,0,0,0,0,2,0,0,16,10.510225,8.8031187,7.3433366,5.857738,0,0.59002918,5,72,1.6136479,1.1361877,-1.1361877,0.19126531,0.31669989,0,78.787575,0,0,10.324173,0,0,51.228157,61.274521,0,0,0,0,10.271297,0.90279919,0.57943487,0.048475642,0.097200833,0.42056516,0.048725192,191.29025,122.77397,10.271297,20.595469,89.111748,10.324173,1.136,-1.135,1.136,-1.135,0.19102113,0.3171806,0.90279919,0.57943487,0.048475642,0.097200833,0.42056516,0.048725192,191.29025,122.77397,10.271297,20.595469,89.111748,10.324173,0.19102113,0.3171806,11.484375,5.915,3.8109641,8.1245642,4.070169,2.5631008,2.2045565,32.485516,15.034484,6.0336976,1,0,0,1,11,0,0,0,0,166.54347,19.420795,13.566921,3.2376001,36.385113,0,0,0,3.185575,0,0,158.78867,0,31.413115,5.9085798,0,36.385113,0,13.672431,0,179.71492,0,0,29.459999,0.69658166,211.88573,287.4566,3.342,2.3655291,-107.08557,-580.13837,-29.620239,-8.6250696,8.6250696,0.22994,42.872719,6.9748068,-0.68298525,32.449524,0.0080192965,-2.6060746,0.28245309,2.6780756,0.033197045,0.47984111,33.132507,2.1506448,-107.33836,-578.08728,-35.860958,-8.4568901,8.4568901,0.10876,0.52807665,2483.8767,3.5220284,2.163141,-100.23229,-569.2887,-28.871481,-8.7177801,8.7177801,0.14336,438.73715,249.74538,188.99178,386.12067,52.616486,283.71075,214.50568,60.753597,69.205078,0.56923687,0.4307631,0.88007289,0.11992712,0.64665312,0.48891613,234.07314,0.94927168,0.078568295,3.4965639,1.0820839,0.98008817,210.9375
mol1103,Clc1ccc(cc1)c1[nH0]c(sc1)NC(=O)c1ccccc1,120,13,0.46153846,0.85714287,7,3.426729,8.4499741,1043,28,17,32,55.946251,1.7483203,11,4,0.11764706,17,34,1,4,0.11764706,16,0,12.487603,8.7735023,7.5584898,4.5207257,0,314.79599,21,0,0,16,1,0,0,2,1,0,1,23,14.656489,10.53517,10.220346,6.5244045,0,0.48250595,5.523562,108,1.4207296,1.4631187,-1.4631187,0.17547582,0.2158116,6.7282863,62.520035,0,28.379631,0,12.949531,0,51.228157,105.08743,0,0,5.6825762,13.566921,0.13689101,0.88704771,0.61374289,0.067718402,0.11295228,0.38625714,0.045233879,253.94354,175.70198,19.386389,32.335918,110.57748,12.949531,1.462,-1.4630001,1.462,-1.4630001,0.1757866,0.21599454,0.88704771,0.60602826,0.067718402,0.11295228,0.39397177,0.045233879,253.94354,173.49344,19.386389,32.335918,112.78603,12.949531,0.1757866,0.21599454,15.879017,7.5130072,4.260355,12.387933,5.7830181,3.2455995,3.4114115,43.576721,17.663277,8.8134136,2,0,0,1,15,19.249496,0,0,5.6825762,218.34039,32.815708,0,4.7420998,0,40.055065,0,0,27.047791,0,0,184.04759,0,70.927078,8.7295198,23.862217,16.78553,0,3.185575,27.954426,174.60468,5.2587838,70.426331,41.990002,0.81338555,286.27945,387.01944,4.3520002,3.5252717,-151.80168,-914.95215,59.037151,-8.5798597,8.5798597,-0.64485002,54.976807,9.7738276,-2.7001894,37.085442,0.034120049,-2.91013,0.72734964,3.2011013,0.31098723,4.1549659,39.785633,3.665468,-152.612,-910.48956,39.855251,-8.9784803,8.9784803,-0.70117998,0.25102717,6611.2979,4.5827775,2.7929242,-138.08543,-887.49341,53.230518,-8.7716799,8.7716799,-0.83556998,543.61066,272.09454,266.37085,503.40109,40.209564,397.80225,389.70053,5.7237201,8.1017084,0.50053203,0.49000299,0.92603242,0.073967583,0.73177785,0.71687436,311.69904,1.1087416,0.01233437,4.4318004,1.5666324,0.49219668,283.92188
mol1105,ON(C=Cc1ccccc1)c1ccccc1,120,10,0.5,1,5,3.0992393,7.6620827,496,19,12,29,39.472763,1.3611298,13,4,0.13333334,12,30,1,5,0.16666667,17,0,8.8226309,7.9282031,5.1251812,4.4433756,1,211.26399,16,0,0,14,0,0,0,1,1,0,0,17,11.217332,9.6399822,7.8601732,6.5412416,0,0.56510133,5.0874629,76,1.6452409,1.0624362,-1.0624362,0.22347911,0.28552714,23.445467,51.184631,0,0,10.324173,0,0,38.973251,98.03923,0,0,0,0,11.166143,0.90781945,0.63559723,0.047896042,0.092180535,0.36440277,0.044284496,211.64258,148.17862,11.166143,21.490316,84.954269,10.324173,1.062,-1.062,1.062,-1.062,0.22316384,0.28531075,0.90781945,0.63559723,0.047896042,0.092180535,0.36440277,0.044284496,211.64258,148.17862,11.166143,21.490316,84.954269,10.324173,0.22316384,0.28531075,12.456747,6.6666665,4.0767999,8.5233278,4.4337521,2.6537278,2.3618951,35.210308,14.871691,6.6084561,1,0,0,1,13,0,0,0,0,196.40149,6.6995511,16.965525,3.5531001,5.7386465,0,25.604103,0,3.185575,0,0,193.64619,17.643185,2.7567475,6.70258,0,0,31.342749,3.185575,2.7567475,193.64619,17.643185,0,23.469999,0.67692101,233.1329,312.09549,2.8050001,0.48813933,-108.21849,-637.38068,71.426826,-8.5301504,8.5301504,0.14301001,52.641239,5.4144964,0.36760426,37.873398,0.0065594804,-1.3016652,0.64532375,3.4774556,0.52955812,5.2240062,37.505795,1.448725,-108.39701,-631.18304,72.024712,-8.2918596,8.2918596,0.078510001,0.35502839,2427.01,3.3894017,1.1077337,-100.24554,-621.80676,69.278893,-8.0717897,8.0717897,-0.0058300002,449.70685,264.73306,184.97379,425.97595,23.730911,281.14651,196.44215,79.759293,84.704369,0.58867919,0.41132081,0.94723028,0.052769735,0.62517732,0.43682268,248.56784,0.94664258,0.055411045,3.4443326,1.3828206,0.81078041,223.17188
mol1106,O=C(O)c1[nH0]c(ccc1)C(=O)OC1CC(C)CCC1C(C)C,120,10,0.5,1,5,3.2322373,8.6318398,1087,33,6,45,65.604599,1.4578799,23,9,0.19565217,6,46,2,9,0.19565217,38,0,13.281944,11.162772,7.7946229,6.2757277,0,305.37399,22,0,0,17,0,0,0,1,4,0,0,23,16.275656,11.861443,10.379918,7.014874,0,0.4530769,5.523562,110,1.9265904,1.9045709,-1.9045709,0.1640947,0.17134804,76.776947,21.966473,13.399102,0,10.324173,0,29.416998,41.912434,77.199249,0,0,5.6825762,27.133842,10.271297,0.73628354,0.51642191,0.13718572,0.26371646,0.48357806,0.12653075,231.25421,162.1994,43.087715,82.828888,151.8837,39.741173,1.904,-1.904,1.904,-1.904,0.16439076,0.17121848,0.73628354,0.51642191,0.13718572,0.26371646,0.48357806,0.12653075,231.25421,162.1994,43.087715,82.828888,151.8837,39.741173,0.16439076,0.17121848,18.340265,8.203125,4.9967127,14.914719,6.600915,3.9900751,4.4750361,49.56424,30.295761,8.4346867,4,0,0,2,13,19.249496,0,0,0,198.16046,45.319859,27.133842,3.3973999,0,32.276459,17.468536,25.385227,66.470314,0,0,52.929554,56.605217,99.978043,8.1742802,58.724319,16.78553,38.617615,11.982144,0,109.53477,15.490929,99.978043,76.489998,0.72606152,314.0831,420.58969,3.7090001,6.2203994,-172.72566,-1229.4485,-165.91072,-10.76468,10.76468,-1.19013,62.481884,12.255825,1.3535384,45.045464,0.00039062812,-0.63195419,1.2391253,4.8744645,2.0601728,-0.93338758,43.691929,6.2924566,-173.27974,-1213.3831,-146.87996,-10.56427,10.56427,-1.25914,0.89690781,4682.3184,3.9157453,6.0496349,-160.74916,-1208.3961,-166.58292,-10.86696,10.86696,-1.26922,542.72235,349.65009,193.07228,410.27106,132.45129,665.73376,367.60962,156.57779,298.12411,0.64425218,0.35574779,0.75595021,0.24404982,1.2266562,0.67734379,341.45093,1.0166425,0.091405779,3.390274,1.9482166,1.0249947,300.375
mol1107,O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCc1[nH0]cccc1,120,11,0.45454547,0.83333331,6,3.3226688,8.6203594,1132,31,12,32,59.065361,1.8457925,10,6,0.18181819,12,33,3,6,0.18181819,18,0,11.131441,7.2485585,6.0912728,3.6242793,0,302.246,22,0,0,13,0,0,0,4,5,0,0,23,16.11252,8.5436058,10.469234,5.0993195,0,0.4530769,5.523562,108,1.8510027,2.0463302,-2.0463302,0.136005,0.16933665,41.255722,80.799858,0,8.6190128,0,26.348633,0,24.509808,12.254904,0,0,0,87.111595,0.13689101,0.59579217,0.44127089,0.31045258,0.4042078,0.55872911,0.093755223,167.43932,124.0132,87.248482,113.59711,157.02322,26.348633,2.0439999,-2.0469999,2.0439999,-2.0469999,0.13600783,0.16951637,0.59579217,0.44127089,0.31045258,0.4042078,0.55872911,0.093755223,167.43932,124.0132,87.248482,113.59711,157.02322,26.348633,0.13600783,0.16951637,18.340265,8.7408953,5.5514975,12.455833,5.8165107,3.6397035,3.2931588,37.957932,16.382071,7.4500122,2,0,0,1,11,19.249496,0,0,5.6825762,145.71458,100.91028,0,2.0943999,18.01075,36.215546,0,101.87002,29.804539,0,0,123.07346,0,23.953074,7.5363002,38.033447,16.78553,119.88077,5.9423227,5.513495,141.51305,5.2587838,0,133.63,0.86629099,281.03644,348.89664,1.7029999,7.1834841,-183.18898,-1090.6826,39.055038,-10.09159,10.09159,-1.9398201,50.80946,8.6542149,-13.050521,36.177429,0.015023855,-9.5261335,2.2122774,3.8845735,1.0506319,-0.13405837,49.227947,6.6828852,-183.60977,-1084.738,56.918388,-10.02454,10.02454,-1.85495,1.3058283,4975.3848,4.0572619,7.142282,-165.00211,-1061.5924,6.7516198,-9.8913498,9.8913498,-1.99365,512.70581,271.11996,241.58586,297.39493,215.3109,554.16925,494.52625,29.534109,59.642963,0.52880222,0.47119781,0.58004981,0.41995016,1.0808717,0.96454191,291.14215,1.1744835,0.011243903,3.7699828,1.756209,0.3997587,257.34375
mol1108,O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCc1[nH0]cccc1,120,12,0.5,1,6,3.4520166,8.7363873,1332,32,12,35,63.592747,1.8169357,12,7,0.19444445,12,36,3,7,0.19444445,21,0,11.838548,7.9556656,6.5912728,4.1242795,0,316.27298,23,0,0,14,0,0,0,4,5,0,0,24,16.819626,9.2507124,10.969234,5.5993195,0,0.43892586,5.5849624,112,1.7826906,2.0549054,-2.0549054,0.13543743,0.17111146,86.910454,52.377213,0,8.6190128,0,26.348633,0,24.509808,12.254904,0,0,0,87.111595,0.13689101,0.6191448,0.41577703,0.29251659,0.3808552,0.58422297,0.088338636,184.6714,124.0132,87.248482,113.59711,174.25531,26.348633,2.0539999,-2.0550001,2.0539999,-2.0550001,0.13534567,0.17128953,0.6191448,0.41577703,0.29251659,0.3808552,0.58422297,0.088338636,184.6714,124.0132,87.248482,113.59711,174.25531,26.348633,0.13534567,0.17128953,19.326389,9.4746094,6.094183,13.370009,6.4347034,4.0811105,3.7405236,41.051517,18.568483,7.9368734,2,0,0,1,12,19.249496,0,0,5.6825762,161.52309,100.91028,0,1.87047,18.01075,36.215546,0,120.30959,29.804539,18.868406,0,123.07346,0,5.513495,8.0024996,38.033447,16.78553,119.88077,5.9423227,5.513495,141.94186,23.698362,0,133.63,0.84717691,298.26852,373.32581,1.791,5.3784413,-189.94623,-1158.032,32.433048,-9.9297304,9.9297304,-2.0537,49.988491,8.0529127,-12.747009,35.493458,0.046597123,-9.178298,2.0620992,3.6817129,0.57829827,0.6517083,48.240467,5.4450421,-190.39282,-1141.588,52.810089,-9.8415499,9.8415499,-2.0963299,1.1256917,6459.2231,4.5191741,5.34196,-171.48611,-1127.2355,1.7951,-10.04102,10.04102,-2.0887499,547.505,307.18512,240.31989,334.44907,213.05594,630.95819,493.85739,66.865211,137.10083,0.56106359,0.43893644,0.61086029,0.38913974,1.1524246,0.90201437,315.03204,1.1768981,0.023020199,4.2094026,1.5886331,0.63866776,268.73438
mol1109,O=[N+]([O-])C=Cc1ccc(OC)c(OCc2ccccc2)c1,120,12,0.5,1,6,3.3707674,8.4770336,1042,27,12,36,55.513943,1.5420539,15,7,0.1891892,12,37,2,8,0.21621622,23,0,11.560816,9.4806099,6.3527985,4.6242795,0,285.29898,21,0,0,16,0,0,0,1,4,0,0,22,15.07914,11.087576,10.185872,6.5993195,0,0.46827638,5.4594316,100,1.7619678,1.6381388,-1.6381388,0.14445518,0.2108129,37.25256,78.694733,21.182425,0,16.745916,0,0,28.926888,73.529427,0,0,0,33.931049,5.0075121,0.81141198,0.47886553,0.1318742,0.18858801,0.52113444,0.056713812,239.58603,141.39487,38.93856,55.684475,153.87563,16.745916,1.6390001,-1.638,1.6390001,-1.638,0.14460036,0.21062271,0.81141198,0.47886553,0.1318742,0.18858801,0.52113444,0.056713812,239.58603,141.39487,38.93856,55.684475,153.87563,16.745916,0.14460036,0.21062271,17.355371,9.2091837,5.9504132,12.388686,6.4530191,4.1103358,3.8068776,42.469894,21.486105,7.9854445,0,0,0,0,15,0,0,0,0,228.73798,55.855598,0,3.7880001,21.999775,7.0856161,0,50.935009,6.37115,35.383869,0,158.35983,17.643185,31.413115,8.0001402,7.0856161,21.999775,50.935009,16.858006,0,179.28609,17.643185,35.383869,64.279999,0.74904501,295.27051,380.88364,3.68574,7.5040646,-162.12483,-996.51678,-4.7287102,-9.1557302,9.1557302,-1.1596299,73.964195,18.732208,-1.0623143,46.411804,0.027399361,-10.566886,1.0343235,3.8552165,0.4093976,3.9032431,47.474117,7.3391185,-162.53111,-988.12122,6.1111002,-9.0988398,9.0988398,-1.23584,1.3171843,5172.6318,4.2579999,7.3306828,-149.99318,-976.93921,-11.20292,-9.2772303,9.2772303,-1.26061,550.94879,323.77048,227.17831,446.46646,104.48232,530.65979,372.11807,96.592155,158.54172,0.58765984,0.41234016,0.8103593,0.18964072,0.96317446,0.67541319,314.4407,1.0308907,0.060467899,3.6849551,2.1386499,0.9061386,276.75
mol1110,O=C1OC(Cc2ccc(C)cc12)(C(=O)OC)C(=O)OC,120.2,9,0.44444445,0.80000001,5,2.8799195,8.3883314,728,37,6,34,50.858025,1.4958242,14,7,0.2,6,35,3,7,0.2,26,0,11.388647,8.9391575,5.9405065,3.6951406,1,278.25998,20,0,0,14,0,0,0,0,6,0,0,21,14.913849,9.7925291,9.4407244,4.7161622,0,0.48464775,5.3923173,104,2.2400875,1.9788754,-1.9788754,0.15421301,0.15965255,80.02356,40.597015,0,0,0,14.708499,29.416998,35.419662,24.509808,0,0,0,43.204517,5.0075121,0.66162795,0.39628592,0.17667361,0.33837205,0.60371411,0.16169845,180.55003,108.1415,48.212032,92.337532,164.74606,44.125496,1.98,-1.98,1.98,-1.98,0.15404041,0.15959597,0.66162795,0.39628592,0.17667361,0.33837205,0.60371411,0.16169845,180.55003,108.1415,48.212032,92.337532,164.74606,44.125496,0.15404041,0.15959597,16.371881,6.405827,2.9789076,12.461854,4.8002605,2.2067959,2.9910073,38.787102,23.926897,6.9889212,3,0,0,0,11,40.700764,0,0,0,170.5849,51.636765,0,0.79268998,0,23.236393,80.724098,0,33.418941,89.636139,0,52.929554,0,33.326015,6.7061501,104.58631,0,0,9.5567245,0,71.797958,23.236393,104.09375,78.900002,0.80438721,272.88757,345.92792,1.813,3.5201862,-169.44987,-1081.1666,-211.61526,-9.8515301,9.8515301,-0.72395003,61.70623,11.327582,3.6748586,40.014088,0.07695058,-3.4627628,0.52812862,3.2637475,0.31844714,6.4957361,36.33923,3.3718026,-170.02573,-1072.1582,-210.24147,-9.9148998,9.9148998,-0.90789002,0.54281247,2700.2485,3.1151323,3.2605247,-157.6976,-1062.0955,-217.5013,-9.9127197,9.9127197,-0.77405,499.03091,335.78088,163.25005,389.88596,109.14496,664.84613,323.23508,172.53082,341.61105,0.67286587,0.32713413,0.78128618,0.21871382,1.3322744,0.64772558,288.45966,1.1294165,0.15108712,3.0763969,1.7890643,1.1957933,246.375
mol1116,O=C1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1,120.5,10,0.5,1,5,2.9431849,8.50912,802,44,0,51,59.37635,1.1642421,30,3,0.055555556,0,54,1,3,0.055555556,53,0,13.606174,12.750712,9.1473932,8.68507,0,290.44699,21,0,0,19,0,0,0,0,2,0,0,24,14.828063,12.828063,9.9491606,8.7944603,0,0.49641782,5.5849624,126,1.6236513,1.2638482,-1.2638482,0.16600099,0.30956146,136.83344,9.1703148,8.458519,0,10.324173,0,0,60.909191,37.495354,0,0,0,13.566921,7.7675405,0.88873178,0.42083761,0.074982613,0.1112682,0.57916242,0.036285587,252.86682,119.73901,21.334461,31.658634,164.78644,10.324173,1.266,-1.262,1.266,-1.262,0.16587678,0.30982566,0.88873178,0.42083761,0.074982613,0.1112682,0.57916242,0.036285587,252.86682,119.73901,21.334461,31.658634,164.78644,10.324173,0.16587678,0.30982566,14.583333,4.7468772,1.9262782,13.946984,4.5291867,1.8346649,3.0080237,55.047791,33.754211,8.3498192,2,0,0,1,18,13.566921,0,0,0,218.38603,8.458519,13.566921,3.9591,25.385227,5.6876111,30.330866,0,17.643185,0,0,0,169.81564,66.652031,8.2740803,23.862217,25.385227,17.643185,6.4686494,0,169.81564,5.6876111,66.652031,37.299999,0.67207092,284.52545,432.16718,3.654,4.4407721,-151.30876,-1256.3655,-136.92982,-10.17176,10.17176,0.98172998,82.725128,14.604205,-1.0258567,39.48431,0.27647904,-1.5920949,0.27584311,9.2776241,0.021005366,18.806665,40.51017,3.8834326,-151.76842,-1232.8295,-85.157753,-10.51806,10.51806,0.74623001,0.87129545,3396.9414,3.4198778,4.2714911,-143.25011,-1236.3929,-125.44558,-10.41055,10.41055,0.89598,497.74084,391.09665,106.64418,424.15317,73.587677,495.12836,134.58496,284.45248,360.54343,0.78574353,0.21425644,0.85215664,0.14784336,0.99475133,0.27039164,321.03195,0.94181526,0.15866518,2.9725623,1.5812665,1.1840547,308.39062
mol1117,O=C(O)CCC(c1ccc(OC)cc1)C(C)(C)C(=O)O,120.5,10,0.5,1,5,3.0817642,8.3700285,815,30,6,40,56.225563,1.4056391,20,12,0.30000001,6,40,2,12,0.30000001,32,0,11.920137,9.8009653,6.3783536,4.9105191,0,280.32001,20,0,0,15,0,0,0,0,5,0,0,20,15.336499,10.629392,9.2849293,5.8601732,0,0.4689956,5.321928,96,2.7307765,1.8952873,-1.8952873,0.1402735,0.18356699,80.618217,38.316223,0,0,20.648346,29.416998,0,35.419662,62.005161,0,0,0,27.133842,18.038837,0.69435543,0.45763397,0.14497134,0.30564457,0.54236603,0.16067323,216.35927,142.5975,45.17268,95.238022,168.99979,50.065342,1.897,-1.8940001,1.897,-1.8940001,0.1402214,0.18373813,0.69435543,0.45763397,0.14497134,0.30564457,0.54236603,0.16067323,216.35927,142.5975,45.17268,95.238022,168.99979,50.065342,0.1402214,0.18373813,18.049999,7.8520408,5.0578513,14.452118,6.2080026,3.9620066,4.485939,43.745861,25.69614,7.5131793,4,0,0,4,12,0,0,0,0,193.74338,40.379272,54.267685,2.7544,10.999887,15.490929,47.724434,50.770454,3.185575,35.383869,4.4107962,70.572739,37.736813,71.895454,7.4021602,47.724434,10.999887,50.770454,12.839799,0,108.30955,15.490929,102.0359,83.830002,0.74002892,311.59729,378.79602,2.3329999,9.4457159,-164.74088,-1095.5109,-209.91624,-9.3830204,9.3830204,-0.099090002,57.879303,12.863665,-2.3206303,37.200119,0.011793819,-6.5270433,0.90113908,6.4971251,0.70601529,0.40546107,39.520748,9.0949059,-165.30334,-1079.428,-179.00946,-9.2693501,9.2693501,-0.34290999,1.54538,3482.9001,3.524873,9.1285343,-154.1609,-1076.4872,-211.28564,-9.5034304,9.5034304,-0.20972,503.02765,319.77814,183.24953,331.20807,171.8196,606.61914,347.07462,136.52861,259.54453,0.63570684,0.36429313,0.65842915,0.34157088,1.205936,0.68997121,305.10663,1.039847,0.161129,2.9662354,1.7960898,1.190673,269.57812
mol1119,O=C(OCC)C(C#N)=Cc1oc(cc1)c1ccccc1OC,120.5,12,0.5,1,6,3.373811,8.6119585,1147,31,11,37,56.659546,1.5313392,15,9,0.23684211,11,38,2,10,0.2631579,24,1,12.328766,10.248559,6.7136416,4.772491,0,297.31,22,0,0,17,0,0,0,1,4,0,0,23,15.949383,11.828063,10.689402,6.5648446,0,0.4530769,5.523562,106,1.8405954,1.8345793,-1.8345793,0.16585515,0.2481797,52.257259,74.594444,39.425083,0,0,0,14.708499,67.767296,24.509808,0,17.742489,0,13.566921,7.5112681,0.8853296,0.42007336,0.067540318,0.1146704,0.57992667,0.047130078,276.29639,131.09778,21.07819,35.78669,180.98529,14.708499,1.834,-1.834,1.834,-1.834,0.16575791,0.24809161,0.8853296,0.42007336,0.067540318,0.1146704,0.57992667,0.047130078,276.29639,131.09778,21.07819,35.78669,180.98529,14.708499,0.16575791,0.24809161,18.340265,9.333333,4.9967127,12.595922,6.2845478,3.3164318,3.5981672,44.229897,23.764105,8.370163,2,0,0,0,13,31.30941,0,0,0,222.5014,47.595325,0,3.4252839,10.999887,7.7454643,34.862103,68.587364,5.4488211,48.07679,0,114.4935,17.643185,38.569443,8.0918999,44.36945,42.059242,0,30.47957,8.6343956,105.85911,46.314907,68.709885,72.459999,0.74298966,312.08307,400.15363,2.7460001,7.1062384,-167.76076,-1055.5101,-44.890911,-8.6465397,8.6465397,-1.3667099,51.02388,14.877183,-4.2814407,34.193756,0.00099066191,-1.8978981,0.72148168,3.4755578,0.73546273,-2.2450891,38.475197,6.9706988,-168.19473,-1048.7401,-56.049709,-8.6152401,8.6152401,-1.28929,0.56682312,5347.5103,4.2410274,6.7567978,-155.19911,-1035.3406,-43.75285,-8.7312498,8.7312498,-1.4513201,569.38605,372.3335,197.05257,524.82611,44.55994,682.85962,361.39441,175.28093,321.46524,0.65392101,0.34607902,0.92174035,0.078259625,1.1992911,0.63470888,325.14005,0.99118817,0.0071781203,4.3099313,2.0393727,0.3651537,299.95312
mol1120,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1,120.5,15,0.46666667,0.875,8,3.6103754,10.084772,3790,65,31,55,82.057442,1.4919535,19,5,0.083333336,33,60,1,5,0.083333336,26,0,19.774607,16.469656,12.830626,9.7914515,0,489.55099,36,0,0,30,0,0,0,1,4,0,1,41,24.700096,19.785881,17.520006,14.048809,0,0.34029734,6.3575521,202,1.2220315,2.6852727,-2.6852727,0.12558946,0.17362018,28.926888,81.042336,0,0,8.458519,19.342672,4.1846013,33.343967,201.22162,0,0,0,13.566921,37.918884,0.80497581,0.66833436,0.12029213,0.19502418,0.33166564,0.074732043,344.53482,286.05139,51.485802,83.471596,141.95502,31.985792,2.6830001,-2.6830001,2.6830001,-2.6830001,0.12560567,0.17368618,0.80497581,0.66833436,0.12029213,0.19502418,0.33166564,0.074732043,344.53482,286.05139,51.485802,83.471596,141.95502,31.985792,0.12560567,0.17368618,26.234385,11.238889,5.2800002,18.452,7.8192048,3.6454425,4.0077767,72.677071,30.120934,14.123421,4,0,0,0,27,56.468704,0,0,0,321.98184,36.03175,0,6.7118001,0,73.455894,6.8792672,0,29.804539,12.835588,0,354.14676,0,0,13.87193,81.768028,19.596598,3.1014678,5.9423227,18.926254,335.22049,5.6876111,6.8792672,77.239998,0.76489544,428.00641,640.02338,6.9159999,5.1011896,-250.61333,-2159.4043,82.96785,-9.0221205,9.0221205,-1.1817501,93.535568,10.527024,-4.8002028,71.225929,0.047111668,-11.022654,-0.89626104,8.2795639,0.65934062,4.3521967,76.026131,6.3852201,-252.24847,-2130.9456,176.10158,-8.8216896,8.8216896,-1.41978,1.9204683,11360.72,4.8173027,4.8407822,-232.6024,-2111.4321,72.027328,-9.0569897,9.0569897,-1.20076,734.14563,371.46204,362.68356,651.80115,82.344444,996.63263,973.08002,8.7784557,23.552595,0.5059787,0.49402133,0.88783634,0.11216364,1.3575408,1.3254591,474.17465,1.0968026,0.079410054,4.8195972,2.1506491,1.3581523,446.34375
mol1121,ClC(Cl)(Cl)C(=O)c1ccc(cc1)C(=O)C(Cl)(Cl)Cl,120.5,9,0.44444445,0.80000001,5,3.0506666,8.0206566,635,27,6,22,39.378441,1.789929,4,4,0.18181819,6,22,2,4,0.18181819,14,0,12.929258,5.309401,6.6312957,2.8213673,1,368.858,18,0,0,10,6,0,0,0,2,0,0,18,14.137828,6.1378284,8.0317106,3.8770101,0,0.50325835,5.1699252,92,2.5305979,1.2265837,-1.2265837,0.20616387,0.23439902,4.4170794,17.061544,0,0,16.917038,0,0,0,226.51129,0,0,0,27.133842,0,0.84916192,0.8685264,0.092911132,0.15083811,0.13147362,0.057926971,247.98991,253.64514,27.133842,44.05088,38.39566,16.917038,1.226,-1.226,1.226,-1.226,0.20636216,0.23491028,0.84916192,0.8685264,0.092911132,0.15083811,0.13147362,0.057926971,247.98991,253.64514,27.133842,44.05088,38.39566,16.917038,0.20636216,0.23491028,16.055555,5.5510206,4.2666669,20.126926,7.0519505,5.4736853,7.8852267,34.951172,8.8088284,7.4120908,2,0,0,0,14,27.133842,0,0,0,245.14275,16.917038,0,4.7923999,0,11.375222,0,0,54.095581,0,0,70.572739,0,234.89186,7.5682998,47.724434,0,0,6.37115,0,70.572739,11.375222,234.89186,34.139999,1.1360666,292.0408,324.6799,4.3761601,1.609133,-182.884,-898.8468,-56.107719,-10.59801,10.59801,-1.70345,59.961529,10.688446,3.9359117,37.585419,0.0014202062,-2.149986,2.8700807,3.5292509,2.2766922,5.2869134,33.649506,0.50250274,-178.01562,-882.44177,-51.293011,-10.46332,10.46332,-1.90013,0.5263232,5769.001,3.9547651,1.9505059,-161.88614,-875.28125,-66.790009,-10.57371,10.57371,-1.61331,486.40308,63.123795,423.27927,428.70456,57.698509,77.389771,518.94037,360.15549,441.55063,0.12977672,0.87022328,0.88137716,0.11862283,0.15910625,1.0668937,284.36752,1.4079388,0.045470946,2.9520257,1.4227068,0.62948751,261.98438
mol1125,S=C1SC(=Cc2occc2)C(=O)N1CN1CCCCC1,120.5,11,0.45454547,0.83333331,6,3.2241066,8.3336935,853,26,5,36,62.814331,1.7448425,16,3,0.078947365,5,38,3,4,0.10526316,30,0,12.712456,8.552042,7.9758844,3.782692,0,308.42599,20,0,0,14,0,0,0,2,2,0,2,22,13.949383,9.3804693,9.7371836,4.5580783,0,0.49991596,5.4594316,104,1.5232219,1.56322,-1.56322,0.17040303,0.29649964,79.690186,61.699753,44.108418,0,0,12.949531,0,54.167339,28.461931,0,0,0,13.566921,2.503756,0.90233749,0.33215773,0.054083105,0.097662523,0.66784227,0.043579422,268.12762,98.699944,16.070677,29.020208,198.44788,12.949531,1.5650001,-1.562,1.5650001,-1.562,0.16996805,0.29641485,0.90233749,0.29091594,0.054083105,0.097662523,0.70908403,0.043579422,268.12762,86.445045,16.070677,29.020208,210.70279,12.949531,0.16996805,0.29641485,14.917356,6.8400002,3.6213019,13.723167,6.2634006,3.3048382,4.2976847,44.912689,27.745312,8.3877382,3,0,0,0,12,44.951431,0,0,0,206.24419,34.56348,0,2.4682,0,11.507411,23.862217,54.889908,5.4488211,11.058081,0,55.192799,74.248398,77.411568,8.4013004,33.369564,6.2486277,0,6.9995551,0,111.79801,77.791878,77.411568,68.779999,0.80931824,297.14783,381.0936,2.2420001,3.4006095,-149.7644,-1005.1959,27.758631,-8.5806103,8.5806103,-1.4019901,30.134201,14.980881,-2.4532537,21.250734,0.059397496,-2.6784642,-0.25764528,2.332397,0.43686828,-8.2315636,23.703989,3.4770892,-153.11899,-1004.9141,0.12079,-9.0604095,9.0604095,-1.21016,0.5402779,3933.0676,3.571003,4.5616746,-138.20052,-979.81268,19.43124,-8.9921303,8.9921303,-1.7767,519.74957,374.19577,125.09733,488.70364,31.04595,585.61633,195.40202,249.09843,390.21432,0.71995389,0.24068768,0.9402675,0.059732515,1.1267279,0.37595415,314.36658,1.1010299,0.082346976,3.3594427,1.7176986,0.96403116,280.125
mol1127,O=C1c2cccc(C)c2C1=O,121,5,0.40000001,0.66666669,3,2.1648667,6.6281958,140,15,6,17,23.447769,1.3792804,6,1,0.055555556,6,18,2,1,0.055555556,10,0,6.0485473,5.2320509,3.4022653,2.9940169,1,146.14499,11,0,0,9,0,0,0,0,2,0,0,12,8.0080719,6.0080719,5.2152143,4.0605135,0,0.71860999,4.5849624,60,2.0988083,0.81320071,-0.81320071,0.28758517,0.34820938,17.213238,12.796158,0,0,16.917038,0,0,20.956217,36.764713,0,0,0,27.133842,0,0.66572714,0.64390647,0.2059007,0.33427286,0.35609353,0.12837216,87.730324,84.854774,27.133842,44.05088,46.926434,16.917038,0.81400001,-0.81300002,0.81400001,-0.81300002,0.2874693,0.34809348,0.66572714,0.64390647,0.2059007,0.33427286,0.35609353,0.12837216,87.730324,84.854774,27.133842,44.05088,46.926434,16.917038,0.2874693,0.34809348,7.6388888,2.5,0.94674557,4.9639468,1.5447998,0.55882591,0.69711852,21.444757,8.4752417,4.087575,2,0,0,0,7,27.133842,0,0,0,83.459549,16.917038,0,1.37402,0,11.375222,0,0,57.281158,0,0,52.929554,0,33.326015,3.984,47.724434,0,0,9.5567245,0,52.929554,11.375222,33.326015,34.139999,0.7666862,131.7812,190.61905,1.302,4.919404,-81.218163,-363.33362,9.0963402,-10.20043,10.20043,-0.89902002,60.779228,45.941242,2.3184276,18.094431,0,-2.5267353,-7.7744603,4.6740541,0.16346878,-0.15603635,15.776003,4.534915,-81.431053,-362.9852,-17.40053,-10.07481,10.07481,-0.89846998,0.78478956,717.61768,2.2159226,4.237741,-75.632271,-354.54584,-11.9353,-10.16219,10.16219,-0.83503997,317.7963,162.84241,154.9539,209.05702,108.73928,132.55371,125.97752,7.8885078,6.5761991,0.51241124,0.48758873,0.6578334,0.3421666,0.41710275,0.39640963,158.02394,1.0158879,0.027017199,1.8613871,1.6630536,0.30595452,143.85938
mol1128,O=[N+]([O-])c1ccc(cc1)C(=O)OC1=CC(=O)C2(C)CCC1C2(C)C,121,12,0.5,1,6,3.3658736,8.8557472,1359,46,6,43,65.95047,1.5337319,19,7,0.15555556,6,45,4,7,0.15555556,35,0,13.86677,11.378315,7.8931212,6.4878693,0,329.35199,24,0,0,18,0,0,0,1,5,0,0,26,17.698307,12.413849,11.164539,7.7053084,0,0.43739632,5.7004399,134,1.6082845,1.6951281,-1.6951281,0.1760876,0.17225924,98.688652,33.813484,0,8.458519,0,21.408051,0,41.912434,56.243034,0,0,0,63.568645,0,0.73780137,0.49900553,0.19614333,0.26219863,0.50099444,0.066055305,239.11612,161.72411,63.568645,84.9767,162.36871,21.408051,1.699,-1.693,1.699,-1.693,0.17539729,0.17247489,0.73780137,0.49900553,0.19614333,0.26219863,0.50099444,0.066055305,239.11612,161.72411,63.568645,84.9767,162.36871,21.408051,0.17539729,0.17247489,18.781065,6.6222486,3.1283472,14.392493,5.0117931,2.3463292,3.0055084,49.459068,25.858932,8.683219,2,0,0,0,15,27.133842,0,0,0,207.32993,74.759895,0,3.6607001,0,20.518692,34.862103,50.935009,31.458588,5.2434282,0,88.215919,37.736813,102.73479,8.6213903,65.809937,0,55.345802,8.4290028,2.7567475,125.95274,13.433075,99.978043,89.190002,0.77449524,324.09283,425.24728,3.723,2.4052413,-189.50569,-1333.6271,-43.04221,-9.9383402,9.9383402,-1.86095,550.69403,206.46828,-2.2131648,170.68904,0.1317693,-9.911891,-0.59540015,163.39294,0.25518131,10.607418,172.90221,3.0638807,-190.01979,-1329.3079,-16.252769,-10.60241,10.60241,-1.64373,0.91166145,6273.4521,4.3643861,3.099591,-175.71375,-1305.2456,-60.882568,-10.13995,10.13995,-1.81328,559.10303,341.47507,217.62796,408.2515,150.85153,580.16614,368.44412,123.84712,211.72203,0.61075521,0.38924482,0.7301901,0.2698099,1.0376731,0.65899146,335.96078,1.0782958,0.10015388,3.9360595,1.4175327,1.2456486,305.4375
mol1133,Nc1ccc(cc1)C=Cc1ccc(N)cc1,121,11,0.45454547,0.83333331,6,3.1719527,7.6433506,508,19,12,30,38.60078,1.2866926,14,4,0.12903225,12,31,1,5,0.16129032,18,0,8.9282036,7.7735028,5.1307683,4.5534182,0,210.28,16,0,0,14,0,0,0,2,0,0,0,17,11.380469,9.3804693,7.7371836,6.5824828,0,0.56510133,5.0874629,78,1.6148365,1.1491448,-1.1491448,0.10783738,0.26302573,13.399102,42.653858,34.476051,0,0,0,0,53.436695,73.529427,0,0,0,0,13.302238,0.94236398,0.60775542,0.057636008,0.057636008,0.39224458,0,217.49513,140.26836,13.302238,13.302238,90.529015,0,1.146,-1.15,1.146,-1.15,0.10820244,0.26260871,0.94236398,0.60775542,0.057636008,0.057636008,0.39224458,0,217.49513,140.26836,13.302238,13.302238,90.529015,0,0.10820244,0.26260871,12.456747,6.0743804,4.0767999,8.5233278,4.0398445,2.6537278,2.1520574,36.175102,13.984898,6.6549001,0,0,0,2,12,0,0,0,35.484978,162.50203,13.399102,0,3.0214,65.794373,0,0,0,6.37115,0,0,141.14548,35.286369,5.513495,7.0636802,0,0,0,6.37115,5.513495,206.93985,35.286369,0,52.040001,0.66514164,230.79738,316.14316,3.1659999,2.6054797,-104.0076,-600.93646,57.291531,-7.7378802,7.7378802,-0.24924999,66.466866,11.610139,-1.3424168,35.997482,0.00025814562,-0.63657361,0.2569643,3.3635867,0.72489393,15.238434,37.339901,2.843014,-104.127,-597.77692,63.949001,-8.0090799,8.0090799,-0.48247999,0.00063159998,3289.1016,3.9549379,2.3919942,-95.320892,-587.12891,57.449661,-7.9775701,7.9775701,-0.48179999,455.51941,266.68329,188.83612,432.50986,23.009548,305.61905,217.16153,77.847191,88.457535,0.5854488,0.4145512,0.94948721,0.050512768,0.67092437,0.47673386,254.12408,0.91457152,5.7322682e-06,4.0873919,1.3783168,0.0097860973,229.92188
mol1135,Clc1ccc(N2C(=O)C3ON=C(C(=O)c4ccc5ccccc5c4)C3C2=O)cc1,121,15,0.46666667,0.875,8,3.5702612,9.4165792,2235,52,16,42,70.264122,1.6729553,13,3,0.065217391,17,46,4,3,0.065217391,25,0,15.666867,12.005553,9.3281326,6.8361101,0,404.80899,29,0,0,22,1,0,0,2,4,0,0,33,20.120592,14.129027,14.041714,9.4158163,0,0.39679351,6.044394,164,1.2645795,2.09337,-2.09337,0.12756312,0.13627288,10.993672,57.884182,6.6995511,4.9049287,21.408051,12.949531,0,65.691597,103.11137,10.885262,0,5.9023595,40.700764,0,0.76266992,0.66335565,0.13661346,0.23733005,0.33664435,0.1007166,260.17056,226.29135,46.603123,80.960701,114.83992,34.357582,2.092,-2.0899999,2.092,-2.0899999,0.12762906,0.13636364,0.76266992,0.66335565,0.13661346,0.23733005,0.33664435,0.1007166,260.17056,226.29135,46.603123,80.960701,114.83992,34.357582,0.12762906,0.13636364,20.877869,8.5014582,3.7548106,15.235014,6.1285424,2.6825051,3.2196012,54.976311,21.401691,10.738006,4,0,0,0,18,51.586025,0,0,0,225.28781,53.659042,0,3.6466,3.1243138,18.961926,65.411842,0,31.458588,19.399862,0,202.72156,0,41.905392,10.83615,82.805412,19.399862,7.53511,9.6542244,11.403283,194.07503,18.961926,39.148643,76.040001,0.82442057,341.13126,491.02243,3.9189999,3.8834298,-219.36403,-1557.0703,60.729851,-9.2143202,9.2143202,-1.16289,104.40129,36.833961,-5.0873065,51.732456,0.21111841,-2.750659,-0.38564619,6.7834592,0.63525903,9.2259455,56.819763,3.9662609,-218.9286,-1540.4912,15.69881,-9.0547504,9.0547504,-1.10789,0.44301617,9631.918,4.8778825,3.6064351,-200.23444,-1523.1525,24.511021,-9.1723804,9.1723804,-1.19978,619.45929,253.07843,366.38086,505.44131,114.01796,529.44006,765.73596,113.30241,236.2959,0.40854734,0.59145266,0.81593955,0.18406045,0.85468102,1.2361361,374.68018,1.1588734,0.075670443,4.5609431,1.5422405,1.2546362,349.3125
mol1136,O=C(N1c2ccccc2CCC1CCc1ccc(N(C)C)cc1)c1ccccc1,121,14,0.5,1,7,3.5894353,9.4279404,2324,47,18,57,73.657364,1.2922344,28,8,0.13333334,18,60,1,8,0.13333334,41,0,17.214006,15.911331,10.360575,8.333004,0,384.52298,29,0,0,26,0,0,0,2,1,0,0,32,20.216969,18.062267,14.13103,11.065646,0,0.38828552,6,152,1.3732357,1.7444614,-1.7444614,0.14855206,0.17476834,78.469009,59.715405,0,0,0,12.949531,0,146.97423,98.03923,0,0,0,13.566921,0,0.93528062,0.6311236,0.033113122,0.064719364,0.3688764,0.031606246,383.19788,258.58038,13.566921,26.516451,151.13394,12.949531,1.743,-1.743,1.743,-1.743,0.14859438,0.17498566,0.93528062,0.6311236,0.033113122,0.064719364,0.3688764,0.031606246,383.19788,258.58038,13.566921,26.516451,151.13394,12.949531,0.14859438,0.17498566,22.203125,10.543388,5.4375181,16.555563,7.7731752,3.9754922,4.437562,67.432205,35.527798,11.936613,1,0,0,0,23,13.566921,0,0,0,349.8685,26.348633,0,5.34694,6.2486277,5.2587838,3.9819686,0,33.418941,103.53119,0,229.36139,37.736813,5.513495,12.08925,23.862217,0,6.2486277,13.538693,5.513495,304.83502,5.2587838,65.794373,23.549999,0.66602564,409.71432,577.33966,5.7579999,3.2450893,-192.84598,-1646.2263,55.211109,-7.9212499,7.9212499,-0.35846001,119.85898,15.68307,-0.64779371,73.504036,0.71844888,-0.55393571,2.4359193,8.7517815,3.7359791,18.765724,74.151825,3.442333,-193.18185,-1625.8879,85.944351,-8.2575703,8.2575703,-0.50524002,0.48525181,8075.7949,4.5828061,2.6222007,-179.06813,-1612.9608,34.467072,-8.2623796,8.2623796,-0.53015,691.0567,424.83484,266.22186,670.35968,20.696974,740.48712,464.02469,158.61298,276.46243,0.61476117,0.3852388,0.97005028,0.029949749,1.0715288,0.67147124,436.3291,0.94256663,0.083522417,4.381639,2.1017382,1.2663044,407.95312
mol1139,O=[N+]([O-])c1ccc(cc1)C=C(c1ccccc1C(=O)OC)C(=O)OC,121.2,12,0.5,1,6,3.3603561,9.0140467,1514,39,12,40,63.705341,1.5926335,15,9,0.21951219,12,41,4,10,0.24390244,25,0,13.592855,10.696153,7.1978159,4.9760675,0,341.319,25,0,0,18,0,0,0,1,6,0,0,26,18.396976,12.405413,11.972764,7.0993195,0,0.41335541,5.7004399,122,2.0334868,2.049387,-2.049387,0.14353837,0.15357937,76.713661,72.425903,0,0,0,36.11655,0,51.228157,36.764713,0,0,0,61.064888,5.0075121,0.69884318,0.45403937,0.19471924,0.30115682,0.54596061,0.10643759,237.13243,154.06526,66.072403,102.18895,185.25612,36.11655,2.0510001,-2.0480001,2.0510001,-2.0480001,0.14334472,0.15380859,0.69884318,0.45403937,0.19471924,0.30115682,0.54596061,0.10643759,237.13243,154.06526,66.072403,102.18895,185.25612,36.11655,0.14334472,0.15380859,21.301775,10.364081,5.7362962,14.84216,7.1029611,3.8827517,4.2169313,47.593895,23.402105,9.0673304,2,0,0,0,16,27.133842,0,0,0,226.45551,75.055107,0,3.095,0,22.576544,45.861992,50.935009,33.418941,70.767738,0,144.33105,17.643185,2.7567475,9.0764904,76.809822,0,50.935009,9.5567245,5.9423227,141.14548,33.134113,70.767738,98.419998,0.78990805,339.32138,432.09964,4.0710001,5.9103656,-201.03838,-1371.8601,-86.664169,-9.9636497,9.9636497,-1.32154,86.831161,11.970747,-1.4112651,50.149502,0.16194054,-6.0747623,1.7680043,4.6268024,1.0189872,18.154163,51.560768,6.0088401,-201.57161,-1357.9733,-76.287582,-9.8385096,9.8385096,-1.44239,1.2092801,5500.1558,4.0142765,6.0256515,-185.76503,-1347.0033,-98.598984,-10.04309,10.04309,-1.36905,572.06683,358.01035,214.05646,435.18231,136.88449,734.27924,438.38763,143.9539,295.89163,0.62581915,0.37418085,0.76071942,0.2392806,1.283555,0.76632243,353.92722,1.1022513,0.11383708,3.4686487,1.984439,1.1703135,309.65625
mol1142,Clc1[nH0]c(c[nH0]c1)C(=O)Nc1c(C)cccc1C,121.5,9,0.44444445,0.80000001,5,3.0050673,8.0429859,620,26,12,30,51.326565,1.7108855,12,5,0.16129032,12,31,1,5,0.16129032,18,0,10.82332,7.8867512,5.8060493,3.5713673,0,261.71201,18,0,0,13,1,0,0,3,1,0,0,19,13.120955,8.9996357,8.575387,4.7876935,0,0.52150291,5.2479277,90,1.8794566,1.4356562,-1.4356562,0.19238532,0.2231628,32.291866,54.81876,15.710309,8.6190128,0,12.949531,0,41.912434,66.346657,0,0,5.6825762,19.249496,0.13689101,0.85247999,0.51734179,0.097273022,0.14752002,0.48265821,0.050246991,219.69905,133.32806,25.068964,38.018494,124.38948,12.949531,1.436,-1.436,1.436,-1.436,0.19220056,0.22284123,0.85247999,0.51734179,0.097273022,0.14752002,0.48265821,0.050246991,219.69905,133.32806,25.068964,38.018494,124.38948,12.949531,0.19220056,0.22284123,14.409972,6.43787,3.75,11.014063,4.836338,2.7811942,2.9593184,37.163517,17.796484,7.1963205,3,0,0,1,10,24.932074,0,0,5.6825762,180.84042,35.35939,0,3.02544,0,56.840595,0,0,32.990112,0,0,90.430046,0,108.55742,7.1251202,23.862217,33.57106,0,9.1278973,23.839277,87.358269,5.2587838,105.80067,54.880001,0.78733557,257.71753,332.4021,2.13853,2.4738889,-136.31863,-810.35931,30.103491,-8.9945002,8.9945002,-1.11655,64.019569,12.649776,1.3653486,45.206421,0.00060493022,-2.2750001,1.4758919,4.9217496,1.9698849,-0.23487209,43.841072,2.2911823,-135.69749,-807.48303,18.982571,-9.2732201,9.2732201,-1.2392401,0.27969548,3073.9436,3.4271739,2.6135406,-122.36144,-789.73657,13.18811,-9.11761,9.11761,-1.11935,459.79514,265.43469,194.36046,411.92041,47.874741,381.16422,279.10162,71.074226,102.06259,0.57728904,0.42271098,0.89587814,0.10412189,0.828987,0.60701299,268.00446,1.0732775,0.011723356,3.0478597,1.9019289,0.33000535,243.84375
mol1143,Brc1oc(cc1)C=C1N=C(OC1=O)c1ccccc1,121.5,11,0.45454547,0.83333331,6,3.1962793,8.1763697,747,24,11,27,46.324104,1.7157077,8,2,0.068965517,11,29,3,3,0.10344828,15,0,11.254722,7.6188021,6.3485322,3.8987174,0,318.12601,19,0,1,14,0,0,0,1,3,0,0,21,13.242276,9.1209555,9.2203465,5.6161566,0,0.51875818,5.3923173,100,1.5065122,1.4934024,-1.4934024,0.21341407,0.30050156,14.463444,34.123089,15.158071,21.451719,0,0,14.708499,68.134659,61.274521,0,0,5.6825762,16.070677,2.503756,0.84633297,0.60600853,0.095661603,0.15366705,0.3939915,0.058005445,214.6055,153.66618,24.25701,38.965508,99.904823,14.708499,1.495,-1.494,1.495,-1.494,0.21337792,0.30053547,0.84633297,0.60600853,0.095661603,0.15366705,0.3939915,0.058005445,214.6055,153.66618,24.25701,38.965508,99.904823,14.708499,0.21337792,0.30053547,13.959184,6.1854935,3.3659606,10.706388,4.66851,2.5086915,2.6306777,36.530342,16.145657,7.4168205,2,0,0,0,10,19.249496,0,0,0,172.30135,56.325802,0,3.4598999,0,12.560065,34.862103,0,8.6343956,29.049623,0,128.82065,17.643185,45.954094,7.4180002,44.36945,16.78553,0,11.391144,5.3183503,123.50229,30.203249,45.954094,51.799999,0.93636101,253.571,339.74716,3.671,1.5542091,-148.31149,-812.70581,25.09248,-8.9117699,8.9117699,-1.61562,42.982002,22.116619,-2.4469306,19.599825,0.0012923818,-2.4050934,-1.5306917,2.420372,2.378298,0.37458572,22.046755,1.5108424,-148.37177,-811.28711,-18.52199,-8.8803701,8.8803701,-1.52669,0.21627931,6419.5522,4.492135,1.2895344,-137.70486,-797.1507,1.2851599,-8.9563303,8.9563303,-1.57526,501.18979,227.29832,273.89148,428.14975,73.040047,339.811,409.19385,46.593147,69.382866,0.45351747,0.54648256,0.8542667,0.1457333,0.67800862,0.81644493,274.98785,1.2505413,3.5052795e-05,4.0406795,1.3599356,0.023923004,254.39062
mol1148,Clc1ccc(cc1)C=C1SC(=S)N(CN2CCCCC2)C1=O,121.5,13,0.46153846,0.85714287,7,3.3979607,8.6022778,1137,31,6,39,68.643822,1.7600979,17,3,0.073170729,6,41,3,4,0.097560972,32,0,14.51545,9.6293917,8.9690304,4.6487174,0,352.91,22,0,0,16,1,0,0,2,1,0,2,24,15.526733,10.664926,10.63103,5.7828231,0,0.46637034,5.5849624,114,1.4983172,1.3945516,-1.3945516,0.19094227,0.2142759,84.20993,51.725639,31.384512,0,0,12.949531,0,56.375877,82.553688,0,0,0,13.566921,0,0.92031503,0.4582693,0.040770143,0.079684958,0.5417307,0.038914815,306.24963,152.49649,13.566921,26.516451,180.26961,12.949531,1.3940001,-1.396,1.3940001,-1.396,0.19081779,0.21418338,0.92031503,0.4582693,0.040770143,0.079684958,0.5417307,0.038914815,306.24963,152.49649,13.566921,26.516451,180.26961,12.949531,0.19081779,0.21418338,16.84375,7.7134986,4.3083901,16.457809,7.5281291,4.201365,5.63166,50.477482,27.34252,9.5771866,3,0,0,0,16,44.951431,0,0,0,252.11295,23.601206,0,3.5548999,0,11.507411,23.862217,54.889908,3.185575,1.5507339,0,74.073341,74.248398,116.56021,9.7096996,23.862217,6.2486277,0,4.7363091,3.5006065,127.17796,77.791878,116.56021,55.639999,0.82197344,332.76608,429.34479,4.119,1.4900507,-163.8286,-1136.9548,40.504711,-8.8777905,8.8777905,-1.26618,44.955257,11.63174,-0.34653625,35.820602,0.010064164,0.031391345,0.33174258,3.0268414,0.36518443,-5.8657336,36.167137,1.4387873,-166.25365,-1130.636,23.593889,-9.3589201,9.3589201,-1.14386,0.54077804,5797.082,4.0529642,3.2296007,-150.17996,-1107.8674,39.891209,-9.0993004,9.0993004,-1.724,574.7384,359.37286,206.30984,560.43738,14.301016,500.96579,288.00854,153.06303,212.95724,0.6252808,0.35896304,0.97511733,0.024882652,0.8716414,0.5011124,349.92624,1.1094528,0.12071083,3.4970777,1.7387511,1.215006,318.09375
mol1149,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N1=NC(C(C)=C1C)C(C)C,121.5,6,0.5,1,3,2.5150535,8.1937714,520,37,6,42,77.913239,1.8550771,16,9,0.21428572,6,42,5,9,0.21428572,31,0,14.364822,9.2320509,7.2351623,4.5980763,1,366.31,26,0,0,14,0,0,0,5,7,0,0,26,20.179279,10.033015,11.96701,5.6090608,0,0.39124358,5.7004399,126,1.3469252e-08,2.4063144,-2.4063144,0.13036095,0.14520009,55.45002,60.732323,0,0,18.782692,6.6995511,13.399102,37.495354,37.495354,0,18.842079,0,101.79314,7.7675405,0.5858863,0.56741363,0.30564514,0.41411373,0.43258637,0.1084686,210.01514,203.39348,109.56068,148.44203,155.06369,38.881344,2.4400001,-2.4389999,2.4400001,-2.4389999,0.12868853,0.14309143,0.5858863,0.57357484,0.30564514,0.41411373,0.42642516,0.1084686,210.01514,205.60202,109.56068,148.44203,152.85515,38.881344,0.12868853,0.14309143,24.038462,10.518627,6.542222,17.529621,7.5659542,4.6596885,5.101089,46.422688,22.579311,8.5896435,3,0,0,1,11,18.842079,0,0,0,165.75197,143.74942,13.566921,3.1840899,25.385227,26.770344,0,157.21582,4.4107962,33.326015,0,35.286369,0,146.81773,9.2369003,21.256849,58.711243,161.62662,5.2434282,8.2702427,35.286369,5.513495,133.30406,182.41,0.87284708,358.45715,419.67261,3.474,4.780241,-228.875,-1675.9236,68.657379,-10.2318,9.7177696,-6.1041799,88.03772,40.821423,-19.5116,14.897222,0.07676179,-8.1076221,-6.0581236,32.497948,38.85482,5.8024893,34.408821,5.7710218,-229.59988,-1625.9258,74.920097,-10.35301,10.64717,-6.6356502,0.71368241,4059.9521,3.3291707,5.1235933,-206.50217,-1637.3176,6.11448,-10.56971,9.88132,-6.33178,523.02435,233.66452,289.35983,292.3403,230.68407,562.66418,695.62103,55.695305,132.95686,0.44675648,0.55324352,0.55894202,0.44105798,1.0757896,1.3299974,372.80624,1.1861891,0.30766052,2.5436904,2.0427468,1.4109128,308.8125
mol1152,O=C(C)C1=Cc2ccccc2C1,122,6,0.33333334,0.5,4,2.4308066,6.8576727,188,15,6,22,26.834467,1.2197485,10,2,0.086956523,6,23,2,2,0.086956523,15,0,7.0021062,6.5938582,4.0659313,3.8618073,1,158.2,12,0,0,11,0,0,0,0,1,0,0,13,8.552042,7.5520415,5.7708569,5.1935067,0,0.68129086,4.7004399,62,1.9668652,0.63394517,-0.63394517,0.24688192,0.46167904,30.028244,21.326929,0,8.458519,0,0,0,37.628201,49.019615,0,0,0,13.566921,0,0.91522181,0.62623084,0.08477819,0.08477819,0.37376916,0,146.4615,100.21474,13.566921,13.566921,59.813694,0,0.634,-0.634,0.634,-0.634,0.24763407,0.46214512,0.91522181,0.61242992,0.08477819,0.08477819,0.38757008,0,146.4615,98.006195,13.566921,13.566921,62.022232,0,0.24763407,0.46214512,8.5917158,3.3950617,1.7013233,5.8860607,2.23598,1.0859476,1.0967596,26.829929,11.89007,4.8903327,1,0,0,0,10,13.566921,0,0,0,130.88504,8.458519,0,2.21507,0,5.6876111,23.862217,0,6.37115,22.05398,0,70.572739,17.643185,33.326015,4.8804002,23.862217,0,0,9.5567245,0,89.441139,23.330795,33.326015,17.07,0.68073201,160.02843,232.39688,2.227,3.181283,-80.890625,-413.29431,7.8607798,-9.1455898,9.1455898,-0.66531003,31.931171,16.404631,-0.73044956,16.165985,0.0001976918,-2.1346242,-0.59945661,1.6001389,0.015525995,-1.6403244,16.896435,2.919246,-81.053413,-411.28506,-0.29513001,-9.0840998,9.0840998,-0.72437,0.54938495,1095.8094,2.6318691,2.989857,-75.903503,-404.8909,-1.98675,-9.2490702,9.2490702,-0.73317999,360.06885,196.46909,158.41197,328.90378,31.165052,124.5614,100.43319,38.057117,24.128212,0.54564309,0.43994913,0.91344696,0.086553037,0.34593773,0.27892774,187.39499,0.92819947,0.02078506,2.6619482,1.3783343,0.38377374,170.4375
mol1153,O=C1C=CC2=CC(=O)C=CC(=C1)C2,122,7,0.42857143,0.75,4,2.4016352,7.1195707,223,22,0,21,28.184917,1.342139,8,0,0,0,22,6,0,0,16,0,6.9877048,6.1712084,4.091423,3.6831746,1,172.183,13,0,0,11,0,0,0,0,2,0,0,14,9.2591486,7.2591486,6.2371836,5.0824828,0,0.64772749,4.8073549,66,2.0315166,0.81794953,-0.81794953,0.21915235,0.35197487,8.5307722,25.592316,0,16.917038,0,0,0,62.138008,24.509808,0,0,0,27.133842,0,0.83537465,0.6903314,0.16462533,0.16462533,0.30966857,0,137.68794,113.78165,27.133842,27.133842,51.040127,0,0.81800002,-0.81800002,0.81800002,-0.81800002,0.21882641,0.35207823,0.83537465,0.6903314,0.16462533,0.16462533,0.30966857,0,137.68794,113.78165,27.133842,27.133842,51.040127,0,0.21882641,0.35207823,9.5510206,4.0221605,2.4793389,6.220736,2.5142257,1.495984,1.2031026,26.298344,10.661656,4.9388728,2,0,0,0,9,27.133842,0,0,0,115.07654,16.917038,0,1.5071,0,11.375222,47.724434,0,0,6.37115,0,105.85911,18.868406,0,4.9077001,47.724434,0,0,6.37115,0,124.72751,11.375222,0,34.139999,0.7371614,164.82178,233.5757,1.196,0.37905276,-93.506752,-478.29669,17.89628,-10.02152,10.02152,-1.30944,70.645287,18.555847,-1.1893712,25.591944,1.2293178,-7.983932,1.6538502,1.2264527,0.14461029,22.387878,26.781315,0.69952911,-93.698914,-476.15738,11.40174,-9.9687901,9.9687901,-1.13016,0.020426806,1050.9932,2.4706135,0.71920651,-87.209473,-468.74878,10.40014,-10.08334,10.08334,-1.21521,344.34128,167.6953,176.64597,271.50757,72.833702,137.17476,144.4964,8.9506636,7.3216429,0.48700321,0.51299679,0.78848398,0.21151604,0.39836863,0.41963136,180.4624,1.0519007,0.15458331,1.9810884,1.4861076,0.77890617,163.6875
mol1155,O=C(Oc1ccccc1C(=O)O)C,122,6,0.5,1,3,2.5192552,7.1098199,246,16,6,21,31.709341,1.5099686,8,5,0.23809524,6,21,2,5,0.23809524,13,0,6.9813595,5.309401,3.6174536,2.5773504,1,180.159,13,0,0,9,0,0,0,0,4,0,0,13,9.8449354,6.1378284,6.1090608,3.5605135,0,0.6193822,4.7004399,60,2.49418,1.3255686,-1.3255686,0.2216091,0.24700858,31.543835,27.728603,0,0,10.324173,29.416998,0,24.509808,24.509808,0,0,0,29.637598,7.7675405,0.58397871,0.4660565,0.20171197,0.41602129,0.53394353,0.21430933,108.29205,86.424751,37.40514,77.146309,99.013611,39.741173,1.327,-1.324,1.327,-1.324,0.22155237,0.24697885,0.58397871,0.4660565,0.20171197,0.41602129,0.53394353,0.21430933,108.29205,86.424751,37.40514,77.146309,99.013611,39.741173,0.22155237,0.24697885,11.076923,5.0242214,3.3240998,7.7547617,3.4007666,2.1859078,2.0286257,24.382343,12.577656,4.6092925,3,0,0,2,6,13.566921,0,0,0,94.850967,40.379272,27.133842,1.3101,10.999887,15.490929,23.862217,25.385227,27.047791,0,0,70.572739,0,38.569443,4.4710302,47.724434,10.999887,25.385227,8.4290028,0,70.572739,15.490929,33.326015,63.599998,0.80536437,185.43837,223.69873,1.5140001,4.167336,-110.31458,-537.78351,-136.29958,-10.07984,10.07984,-0.58534002,37.494045,7.2739944,-2.3898044,19.337704,0.058748458,-4.2647939,0.1194271,1.7814906,0.20011546,8.9226809,21.727509,4.38624,-110.68828,-533.87305,-143.21155,-9.8210096,9.8210096,-0.71173,0.60754985,1069.8151,2.4368365,4.1420841,-102.52742,-526.50909,-143.45892,-10.12135,10.12135,-0.61233002,360.87677,215.00938,145.86739,233.94682,126.92994,285.31744,193.1284,69.142014,92.189049,0.59579724,0.40420273,0.64827347,0.35172656,0.79062295,0.53516442,193.2543,1.1149962,0.067475565,2.3724074,1.58417,0.61625791,161.57812
mol1156,O=[N+]([O-])c1cccc(N)c1[N+](=O)[O-],122,5,0.40000001,0.66666669,3,2.2834418,7.1379809,228,19,6,18,35.184345,1.9546859,5,3,0.16666667,6,18,2,3,0.16666667,10,0,6.3368216,3.2320509,3.2102025,1.7440169,0,183.123,13,0,0,6,0,0,0,3,4,0,0,13,10.008072,3.8533711,6.036581,2.4831634,0,0.6193822,4.7004399,62,2.7205067,1.4196081,-1.4196081,0.25651458,0.20893769,12.254904,27.551777,17.238026,0,0,0,13.399102,12.254904,12.254904,0,0,0,74.513214,0,0.48124176,0.58432096,0.43969202,0.51875824,0.41567904,0.079066224,81.554512,99.023026,74.513214,87.912315,70.44381,13.399102,1.421,-1.419,1.421,-1.419,0.25615764,0.20930232,0.48124176,0.58432096,0.43969202,0.51875824,0.41567904,0.079066224,81.554512,99.023026,74.513214,87.912315,70.44381,13.399102,0.25615764,0.20930232,11.076923,4.4814816,2.4793389,7.5857816,2.960686,1.5882212,1.7276244,20.401964,7.3180351,4.0315437,0,0,0,1,5,0,0,0,17.742489,55.481552,87.960747,0,1.0852,32.897186,14.171232,0,101.87002,0,0,0,52.929554,0,8.2702427,4.4163198,14.171232,0,101.87002,0,8.2702427,85.826744,0,0,117.66,0.95702863,169.46683,191.34537,1.1,8.6620779,-118.50549,-562.77112,34.131962,-9.7990599,9.7990599,-1.54609,51.654263,9.9775562,-3.415252,21.772856,0.12891468,-11.126159,0.98932678,1.745648,1.3427591,17.039961,25.188108,8.8007269,-118.81228,-559.065,60.29797,-10.27332,10.27332,-1.74538,1.969016,989.22656,2.3242159,8.3847857,-105.94375,-541.6582,14.28157,-9.9233198,9.9233198,-1.6439101,329.7114,139.11728,190.59412,164.98961,164.7218,197.68567,270.45306,51.476837,72.767395,0.42193651,0.57806349,0.50040615,0.49959388,0.59957182,0.82027209,173.8766,1.2880396,0.048671044,1.8845373,1.6945792,0.41575748,142.17188
mol1160,O=C1OC(C#N)(Cc2ccccc12)c1ccccc1C,122,9,0.44444445,0.80000001,5,2.8705282,8.3861113,723,36,12,33,46.872421,1.4203764,13,3,0.085714288,12,35,1,3,0.085714288,21,1,11.089619,9.8259087,6.4477863,5.6118073,0,263.29599,20,0,0,17,0,0,0,1,2,0,0,22,14.164926,11.457819,9.6606321,7.6143737,0,0.49991596,5.4594316,108,1.8164819,1.3147888,-1.3147888,0.2250227,0.21645465,34.445324,34.123089,20.299505,0,0,14.708499,0,35.419662,85.784325,0,17.742489,0,16.070677,0,0.88097471,0.59946251,0.062146466,0.1190253,0.40053746,0.056878828,227.81439,155.01715,16.070677,30.779177,103.57642,14.708499,1.317,-1.314,1.317,-1.314,0.22475323,0.21689498,0.88097471,0.59946251,0.062146466,0.1190253,0.40053746,0.056878828,227.81439,155.01715,16.070677,30.779177,103.57642,14.708499,0.22475323,0.21689498,14.917356,6.0117188,2.72,10.127338,3.9898682,1.7753847,2.0203373,41.292309,17.745691,7.752254,2,0,0,0,16,31.30941,0,0,0,200.81857,17.212255,0,3.4384739,0,7.7454643,10.999887,47.661102,36.604515,18.868406,0,141.14548,0,33.326015,7.4148502,34.862103,31.059357,0,29.344046,0,160.01389,7.7454643,33.326015,50.09,0.72148782,258.59357,364.93475,3.5120001,4.3234115,-138.83141,-924.97559,11.66298,-9.5710602,9.5710602,-0.70187998,66.394455,10.716871,1.7722129,47.441685,0.039758522,-2.5303681,0.26621813,6.3939099,0.085874103,1.5360144,45.669472,4.399107,-139.03783,-915.97742,16.4146,-9.5084801,9.5084801,-0.82967001,0.7506972,2693.4001,3.1983671,4.2287197,-128.45238,-905.07605,8.8401499,-9.6822004,9.6822004,-0.80509001,473.9064,236.57233,237.33408,430.41559,43.490803,311.56573,311.85696,0.76175851,0.29123369,0.49919629,0.50080371,0.90822911,0.091770872,0.6574415,0.65805608,276.59637,1.0248096,0.056316614,3.1649618,1.6583413,0.75108093,256.92188
mol1162,OC1CCC2(C)C3=CCC4(C)C(CCC4(C)C3=CCC2C1C)C(C)CCCC(C)C,122.5,15,0.46666667,0.875,8,3.5511191,9.510438,2347,64,0,78,81.301727,1.0423298,48,13,0.16049382,0,81,2,13,0.16049382,79,0,20.929977,20.482763,13.140698,12.8825,0,412.702,30,0,0,29,0,0,0,0,1,0,0,33,21.896976,20.896976,14.043183,13.465833,0,0.37824166,6.044394,172,1.536656,1.5964386,-1.5964386,0.13141002,0.24524108,187.67699,17.701086,0,0,10.324173,0,0,56.624958,181.84749,0,0,0,0,7.7675405,0.96083558,0.53305364,0.01681496,0.03916445,0.46694636,0.022349488,443.85052,246.23999,7.7675405,18.091713,215.70224,10.324173,1.598,-1.599,1.598,-1.599,0.13141426,0.24515322,0.96083558,0.53305364,0.01681496,0.03916445,0.46694636,0.022349488,443.85052,246.23999,7.7675405,18.091713,215.70224,10.324173,0.13141426,0.24515322,23.168043,8.0939837,3.47929,21.957333,7.6563487,3.2867165,5.6037664,83.848061,52.473934,12.635893,1,0,0,1,29,0,0,0,0,403.6709,0,13.566921,7.9449,25.385227,0,6.4686494,0,22.05398,6.37115,0,35.286369,169.81564,233.2821,12.81928,0,25.385227,22.05398,12.839799,0,205.10202,0,233.2821,20.23,0.62202936,461.94223,663.47668,7.4780002,1.5685229,-203.63686,-2088.978,-75.46492,-8.5815897,8.5815897,0.29947001,487.3168,255.48926,-1.2632453,133.65497,0.61408663,-0.71390271,-1.8494475,93.754639,0.28022197,8.1903715,134.4108,2.0957859,-204.0392,-2060.835,104.94487,-5.5303001,5.5303001,-2.8780501,0.3569726,7319.2046,4.2112756,1.6034348,-193.90758,-2108.3889,-73.013969,-8.7427397,8.7427397,0.32302001,696.7572,540.46826,156.28893,656.73669,40.0205,863.66833,249.90598,384.17935,613.76233,0.77569097,0.22430901,0.94256175,0.057438232,1.2395542,0.35867012,481.24512,0.87578923,0.14592984,3.4917989,2.6252224,1.3338938,471.23438
mol1166,BrCCc1cc([N+](=O)[O-])c(cc1[N+](=O)[O-])CCBr,122.5,9,0.44444445,0.80000001,5,2.8571451,8.0783806,589,27,6,28,56.167377,2.0059776,10,6,0.21428572,6,28,2,6,0.21428572,20,0,12.43847,5.9831276,7.3167782,3.3618073,1,382.008,18,0,2,10,0,0,0,2,4,0,0,18,13.706742,6.5520415,8.5064373,4.1161566,0,0.50325835,5.1699252,84,2.7889373,1.2390243,-1.2390243,0.22191097,0.20848839,80.53994,16.58684,0,0,0,13.399102,0,17.402626,87.249695,0,0,0,67.862099,0,0.71289885,0.60950482,0.23976125,0.28710115,0.39049521,0.047339909,201.7791,172.51442,67.862099,81.2612,110.52588,13.399102,1.24,-1.2359999,1.24,-1.2359999,0.22177419,0.20873787,0.71289885,0.60950482,0.23976125,0.28710115,0.39049521,0.047339909,201.7791,172.51442,67.862099,81.2612,110.52588,13.399102,0.22177419,0.20873787,16.055555,7.5555553,4.2666669,16.331942,7.6936431,4.3479934,6.9806733,35.775928,16.024071,7.1573148,0,0,0,0,12,0,0,0,0,194.66115,81.2612,0,3.3777399,0,14.171232,0,139.34589,6.37115,37.736813,0,35.286369,0,97.421684,7.4746799,14.171232,0,101.87002,6.37115,5.513495,73.023178,37.475868,91.908188,91.639999,1.1493599,283.04031,332.36584,3.8859999,0.18513238,-165.38911,-912.39246,26.2526,-10.94928,10.94928,-1.8840899,48.567081,7.0537271,-2.7595775,26.207052,0.025029765,-8.548214,1.3449304,3.3594279,1.7979894,10.576913,28.966631,0.27016476,-165.26767,-903.71014,46.40818,-11.08603,11.08603,-2.0743401,0.056203496,6772.2744,4.2104745,0.3762579,-153.49026,-893.2431,6.3950601,-11.10225,11.10225,-2.02176,506.08585,163.13712,342.94873,352.49246,153.59338,202.29002,423.88464,179.81161,221.5946,0.32235068,0.67764932,0.69650722,0.30349275,0.39971483,0.83757454,296.14737,1.5347465,0.098762833,2.7510436,1.6215297,0.86455822,248.90625
mol1167,O=C(Nc1ccc(cc1)C(=O)CCCCCCC)C,123,14,0.5,1,7,3.5415647,8.1342001,896,22,6,42,56.435406,1.3437002,23,11,0.26190478,6,42,2,11,0.26190478,34,0,11.868538,10.552042,7.0402756,6.1320271,0,261.36499,19,0,0,16,0,0,0,1,2,0,0,19,14.087576,11.380469,9.130229,7.1590319,0,0.48546076,5.2479277,84,2.0980079,1.3918027,-1.3918027,0.15960212,0.23449084,113.13403,17.061544,0,17.077532,12.949531,0,0,57.720928,53.552929,0,0,0,27.133842,0.13689101,0.86537927,0.46372086,0.091277525,0.13462074,0.53627914,0.043343212,258.54697,138.54459,27.270733,40.220264,160.22264,12.949531,1.396,-1.391,1.396,-1.391,0.15902579,0.23436376,0.86537927,0.46372086,0.091277525,0.13462074,0.53627914,0.043343212,258.54697,138.54459,27.270733,40.220264,160.22264,12.949531,0.15902579,0.23436376,17.052631,9.8336487,7.3727999,13.4822,7.6654458,5.6838913,5.4393191,46.200237,27.719761,7.9141221,2,0,0,1,13,27.133842,0,0,5.6825762,219.11038,28.107601,0,4.1882,0,28.957146,23.862217,0,27.047791,0,0,70.572739,113.21043,69.408775,7.8452201,47.724434,0,0,3.185575,20.767498,183.78317,10.946395,66.652031,46.169998,0.66707671,298.76724,391.80649,3.7349999,3.4692969,-139.38676,-896.04742,-91.550919,-9.0367498,9.0367498,-0.39893001,32.045425,7.5069356,-2.8511195,29.907339,0.0021808755,-1.5653906,1.0401561,2.7055738,0.14267848,-9.1167583,32.758457,3.4447119,-139.80624,-887.55261,-75.255234,-9.0159998,9.0159998,-0.47870001,0.33151746,5220.3589,4.4691658,3.1511245,-130.14467,-879.65381,-91.225578,-8.9627304,8.9627304,-0.49268001,565.53284,415.97055,149.56229,499.09775,66.435112,580.69489,208.04114,266.40826,372.65375,0.73553741,0.26446259,0.88252652,0.11747348,1.0268102,0.36786747,328.42053,0.94585013,0.066514231,4.5685105,1.4832889,1.1782351,276.32812
mol1170,s1cc([nH0]c1NC(=O)c1ccccc1)c1ccccc1,123,12,0.5,1,6,3.3396943,8.3129644,901,26,17,32,50.98045,1.5931391,12,4,0.11764706,17,34,1,4,0.11764706,16,0,11.43106,8.850853,7.0808592,4.6100426,0,280.35098,20,0,0,16,0,0,0,2,1,0,1,22,13.786246,10.664926,9.8264999,6.7079082,0,0.49991596,5.4594316,102,1.4282513,1.4808791,-1.4808791,0.1733713,0.21322331,2.2085397,66.785423,0,28.379631,0,12.949531,0,26.718348,112.2702,0,0,5.6825762,13.566921,0.13689101,0.87965703,0.58941603,0.072149344,0.12034295,0.410584,0.048193615,236.36214,158.37494,19.386389,32.335918,110.32312,12.949531,1.4809999,-1.482,1.4809999,-1.482,0.1735314,0.21322536,0.87965703,0.58941603,0.072149344,0.12034295,0.410584,0.048193615,236.36214,158.37494,19.386389,32.335918,110.32312,12.949531,0.1735314,0.21322536,14.917356,7.3198571,4.0233746,10.61815,5.1084895,2.7675018,2.7121353,42.063515,18.336485,8.3210869,2,0,0,1,14,19.249496,0,0,5.6825762,200.0472,32.815708,0,4.0623999,0,40.055065,0,0,27.047791,0,0,198.19017,0,31.778435,8.19452,23.862217,16.78553,0,3.185575,24.453819,192.24785,5.2587838,31.277687,41.990002,0.75553375,268.69806,371.06348,3.76,2.6783526,-136.18279,-840.63263,67.790878,-8.4788704,8.4788704,-0.6559,55.87307,12.064346,-2.4001307,39.246124,0.00030004012,-2.4239042,0.96426684,3.5915549,1.6519742,0.0064757918,41.646255,2.9317009,-137.8316,-837.70447,54.384312,-8.6072302,8.6072302,-0.74668998,0.065875858,4725.0483,4.1053677,2.7484093,-125.0132,-818.01617,60.932709,-8.7151804,8.7151804,-0.83006001,515.9552,283.55887,232.39633,476.69873,39.256474,419.95068,344.41138,51.162544,75.53933,0.5495804,0.45041957,0.92391497,0.076085038,0.8139286,0.66752183,287.63565,1.0176657,1.2670854e-05,4.4412723,1.6041392,0.015809216,275.48438
mol1171,S(Cc1ccccc1)C(SCc1ccccc1)=C(C#N)C(=O)N1CCOCC1,123,12,0.5,1,6,3.4433255,9.3564873,2138,39,12,50,79.977821,1.5995563,22,9,0.17307693,12,52,2,10,0.1923077,37,1,17.176558,13.016144,11.096414,6.2784739,0,410.56198,28,0,0,22,0,0,0,2,2,0,2,30,19.606237,14.907567,13.775188,8.5244045,0,0.38983503,5.9068904,136,1.5742948,2.0664086,-2.0664086,0.12901917,0.18209356,64.800941,112.84019,22.508045,0,0,12.949531,0,4.4170794,122.54904,39.521236,17.742489,0,13.566921,2.503756,0.92980099,0.48452079,0.038874473,0.07019899,0.51547921,0.031324517,384.37903,200.30052,16.070677,29.020208,213.09872,12.949531,2.0680001,-2.0650001,2.0680001,-2.0650001,0.12911025,0.18208233,0.92980099,0.48452079,0.038874473,0.07019899,0.51547921,0.031324517,384.37903,200.30052,16.070677,29.020208,213.09872,12.949531,0.12911025,0.18208233,22.68,12.639889,7.3350697,18.924694,10.472399,6.0466251,7.078105,62.993446,34.124554,11.885232,3,0,0,0,23,33.813168,0,0,0,350.97705,12.949531,0,4.523984,0,8.3830976,34.862103,126.39278,6.37115,3.185575,0,176.43184,0,98.906212,11.5924,34.862103,34.18367,0,26.158472,0,210.89897,83.990456,64.439079,53.330002,0.75492102,413.39923,543.8476,4.2950001,1.7655373,-197.77882,-1549.7474,39.344341,-8.5153704,8.5153704,-1.5002,78.594727,8.6915026,3.3828731,51.083122,0.049715046,-2.9683065,-0.097931623,5.6195412,0.71417361,13.248772,47.700249,2.3418427,-201.12651,-1545.6112,27.767599,-9.5283298,9.5283298,-1.41565,0.38475069,7728.7007,4.3387423,2.3192534,-183.29048,-1514.9324,49.78484,-9.0188704,9.0188704,-1.73548,677.03339,388.43317,288.60019,640.17944,36.853905,803.27979,595.95941,99.83297,207.32039,0.57372826,0.42627174,0.94556558,0.054434396,1.18647,0.88025117,440.01559,1.0211794,0.063422523,3.7826567,2.937763,0.95261776,402.04688
mol1173,S1CN[nH0]2c1[nH0][nH0]c2c1ccccc1OC,123,7,0.42857143,0.75,4,2.6759427,7.7203364,407,23,11,26,47.772869,1.8374181,10,3,0.10714286,11,28,0,3,0.10714286,17,0,9.4911423,6.0165076,5.8397079,2.0773504,0,234.283,16,0,0,10,0,0,0,4,1,0,1,18,10.957819,6.8449349,7.8981781,2.9831634,0,0.58587331,5.1699252,86,1.7169056,1.3084351,-1.3084351,0.15871938,0.26535952,24.997658,64.223923,8.6190128,11.190562,13.166624,0,0,24.509808,44.270424,18.842079,0,3.8753545,0,2.503756,0.90959388,0.43479079,0.029505709,0.090406142,0.56520921,0.060900431,196.65347,94.001427,6.3791108,19.545734,122.19778,13.166624,1.309,-1.309,1.309,-1.309,0.15889992,0.26508784,0.90959388,0.43479079,0.029505709,0.090406142,0.56520921,0.060900431,196.65347,94.001427,6.3791108,19.545734,122.19778,13.166624,0.15889992,0.26508784,11.111111,4.704,1.9660494,8.9793434,3.7431197,1.5463309,2.1006725,32.36993,17.76807,6.2651329,2,0,0,1,8,18.842079,0,0,9.4210396,143.13713,35.319462,0,1.3324,10.999887,52.990814,0,16.804737,0,36.076946,0,76.086235,0,37.462971,6.2095699,0,46.102474,0.69307917,5.2434282,23.401724,70.572739,16.804737,67.603409,51.970001,0.82695365,216.1992,283.3085,1.688,5.3750782,-119.51876,-698.64868,119.20995,-8.53792,8.53792,-0.39363,49.846436,11.875178,3.326225,23.476585,0.064120993,-3.9172487,-0.44773868,3.5761631,0.84141505,11.302129,20.15036,5.0478163,-121.31242,-699.30817,56.176281,-9.1044397,9.1044397,-0.51740003,0.61550122,2068.0464,2.9710486,5.8767409,-106.85248,-674.38959,91.318199,-8.9689999,8.9689999,-0.72296,422.42389,256.31458,166.10931,398.0748,24.349083,335.51578,217.43709,90.205269,118.0787,0.60677105,0.39322898,0.94235867,0.05764135,0.7942633,0.51473671,240.43719,1.1218939,0.07518588,2.732687,1.7365658,0.74930394,208.82812
mol1175,O=[N+]([O-])c1ccc([nH0]2[nH0]c([N+](=O)[O-])c([nH0]2)C)c([N+](=O)[O-])c1,123,10,0.5,1,5,3.1210001,8.5045376,908,33,11,27,53.323311,1.9749376,6,5,0.17857143,11,28,3,5,0.17857143,14,0,10.364822,5.2320509,5.32512,2.4880338,0,294.18298,21,0,0,9,0,0,0,6,6,0,0,22,15.731687,6.0080719,9.8074379,3.3770101,0,0.46827638,5.4594316,108,2.0602906,1.9364278,-1.9364278,0.18728192,0.20242865,53.21978,33.107128,0,6.6995511,6.6995511,6.6995511,17.890114,22.775534,4.0280342,0,0,0,67.862099,33.931049,0.47380054,0.5084635,0.40248382,0.52619946,0.49153653,0.12371563,119.83002,128.59671,101.79314,133.08237,124.31567,31.289217,1.937,-1.936,1.937,-1.936,0.1874032,0.20247933,0.47380054,0.5084635,0.40248382,0.52619946,0.49153653,0.12371563,119.83002,128.59671,101.79314,133.08237,124.31567,31.289217,0.1874032,0.20247933,17.355371,7.0507812,3.8548484,11.568439,4.5948629,2.4686613,2.531209,31.252758,12.307242,6.231041,2,0,0,0,7,18.842079,0,0,0,88.918037,140.8815,0,1.30032,0,56.236912,0,152.80502,2.7567475,0,0,55.686302,0,41.167431,6.6059198,21.256849,34.980064,152.80502,2.7567475,10.598163,52.929554,0,33.326015,168.17,0.99672329,252.91238,295.15012,1.5319999,1.0140666,-190.15657,-1092.2777,156.46928,-10.83306,10.83306,-2.53265,46.833012,12.560929,-14.375857,21.596416,0.16397496,-15.603767,2.1948171,3.1215334,0.89821315,7.1953406,35.972275,1.0980514,-190.70609,-1091.25,136.05922,-10.95402,10.95402,-2.70327,1.3481752,3824.6382,3.6056736,0.58118325,-168.37662,-1056.7223,81.27813,-11.03576,11.03576,-2.7708001,456.02029,207.63219,248.38811,198.72733,257.29297,402.18356,480.87936,40.755909,78.695808,0.4553135,0.5446865,0.43578613,0.56421387,0.88194221,1.0545131,258.46323,1.3540245,0.014352287,3.2263103,1.6716927,0.38651529,217.26562
mol1176,O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCCc1ccccc1,123,13,0.46153846,0.85714287,7,3.5687275,8.848238,1555,33,12,39,67.162796,1.722123,15,8,0.2,12,40,3,8,0.2,25,0,12.675791,9.2401228,7.2314758,5.2462878,0,329.31198,24,0,0,16,0,0,0,3,5,0,0,25,17.526733,10.664926,11.469234,7.0075679,0,0.42571631,5.643856,116,1.7220026,2.0596628,-2.0596628,0.13512461,0.17088662,63.294449,56.642601,0,8.6190128,0,26.348633,0,19.611166,61.274521,0,0,0,81.429016,0.13689101,0.65995777,0.51189029,0.25701684,0.34004223,0.48810974,0.083025403,209.44174,162.4516,81.56591,107.91454,154.90469,26.348633,2.059,-2.0610001,2.059,-2.0610001,0.13501699,0.17079088,0.65995777,0.51189029,0.25701684,0.34004223,0.48810974,0.083025403,209.44174,162.4516,81.56591,107.91454,154.90469,26.348633,0.13501699,0.17079088,20.313601,10.222222,6.6824455,14.373448,7.1148119,4.596086,4.2610159,45.471893,20.528105,8.6006327,1,0,0,1,15,13.566921,0,0,5.6825762,190.8576,94.210732,0,2.8655701,18.01075,19.430016,0,120.30959,30.233366,18.868406,0,141.14548,18.868406,5.513495,8.6847,38.033447,0,119.88077,6.37115,5.513495,178.88228,23.698362,0,120.74,0.80945742,317.35629,406.83054,3.5039999,4.9854884,-193.88724,-1229.0378,15.02436,-9.60571,9.60571,-2.0541601,51.501659,7.8583555,-12.028329,38.515842,0.048015743,-11.222677,1.9981856,4.2921934,0.5152393,-1.2109323,50.54417,4.761116,-194.35379,-1214.6104,41.539249,-9.4979801,9.4979801,-2.0278101,1.0230653,7288.6616,4.7045722,4.9405851,-176.74738,-1200.1042,-10.93042,-9.74125,9.74125,-2.10041,579.2323,307.72659,271.50574,377.88358,201.34875,633.60907,559.5733,36.220867,74.035751,0.53126627,0.46873373,0.6523869,0.34761313,1.0938772,0.96606022,341.47711,1.1280222,0.063064396,4.2438126,1.6886321,1.0657327,291.9375
mol1178,O=C(Nc1ccccc1N=Nc1ccccc1)C,123,10,0.5,1,5,3.1486831,8.0286398,666,22,12,31,47.416512,1.529565,13,5,0.15625,12,32,2,6,0.1875,18,0,9.9988279,8.1961527,5.5893717,4.2380338,0,239.278,18,0,0,14,0,0,0,3,1,0,0,19,12.794683,9.6733618,8.7540197,6.0436769,0,0.52150291,5.2479277,86,1.7483493,1.3323116,-1.3323116,0.16676559,0.24362513,31.543835,51.787575,6.6995511,8.6190128,12.949531,0,0,49.019615,61.274521,18.842079,0,0,13.566921,0.13689101,0.89524686,0.56139088,0.053858817,0.10475315,0.43860915,0.050894335,227.78619,142.84003,13.703812,26.653343,111.59951,12.949531,1.332,-1.335,1.332,-1.335,0.16666667,0.24344569,0.89524686,0.56139088,0.053858817,0.10475315,0.43860915,0.050894335,227.78619,142.84003,13.703812,26.653343,111.59951,12.949531,0.16666667,0.24344569,14.409972,7.5555553,4.8979592,9.586792,4.89325,3.1092246,2.6061428,37.410309,17.149691,7.1397333,3,0,0,1,10,32.409,0,0,5.6825762,171.68491,33.048183,0,4.0604,0,23.269535,23.862217,0,0,33.326015,0,158.78867,0,41.596256,7.1363702,23.862217,33.326015,0,0,26.280993,158.78867,5.2587838,33.326015,53.82,0.71605474,254.43953,334.16159,3.201,2.4729297,-126.20036,-760.55139,70.112579,-8.86483,8.86483,-0.30787,56.931782,13.200624,-2.6589174,32.756474,0.022546494,-1.3351293,-0.010550477,3.3505063,0.4082427,7.6121807,35.41539,2.1983244,-126.42355,-759.73444,54.278099,-8.8189697,8.8189697,-0.37077999,0.52782112,2791.3188,3.4154925,2.4769235,-114.37094,-742.31091,52.86499,-8.7982903,8.7982903,-0.40123001,477.82434,278.32553,199.49883,425.50604,52.318306,370.72961,266.33093,78.826706,104.39867,0.58248502,0.41751498,0.89050722,0.10949276,0.77587003,0.55738252,271.40732,0.99330556,0.041073792,3.3368914,1.9236574,0.67627674,240.89062
mol1180,O=C(Oc1ccc(OC(=O)C)c2ccccc12)C,123.5,9,0.44444445,0.80000001,5,2.9442103,8.0557613,595,26,10,30,42.884197,1.4294733,12,6,0.19354838,11,31,2,6,0.19354838,18,0,10.097095,8.4641018,5.4627786,4.2380338,1,244.24599,18,0,0,14,0,0,0,0,4,0,0,19,13.120955,9.7067423,8.575387,5.7876935,0,0.52150291,5.2479277,90,2.0196881,1.3654912,-1.3654912,0.19334653,0.2030862,67.504753,42.509354,0,0,0,29.416998,0,24.509808,49.019615,0,0,0,32.141354,0,0.74884588,0.43113002,0.13113467,0.25115415,0.56887001,0.12001947,183.54353,105.67078,32.141354,61.558353,139.43111,29.416998,1.364,-1.364,1.364,-1.364,0.19354838,0.20307918,0.74884588,0.43113002,0.13113467,0.25115415,0.56887001,0.12001947,183.54353,105.67078,32.141354,61.558353,139.43111,29.416998,0.19354838,0.20307918,14.409972,6.43787,3.75,10.168867,4.4408741,2.54337,2.5088143,35.849518,18.866484,6.7232127,2,0,0,0,10,27.133842,0,0,0,158.08495,51.341549,0,2.6903999,21.999775,15.490929,47.724434,0,0,0,0,111.00504,0,77.138885,6.6566,47.724434,21.999775,0,10.486856,5.1459289,105.85911,15.490929,66.652031,52.599998,0.75785881,245.10188,322.2843,2.99,6.0735555,-140.4296,-834.77954,-106.71021,-8.9216299,8.9216299,-0.85731,59.115147,14.43369,-4.1376538,31.986296,0.042604465,-2.2512896,-0.34982312,5.0279999,0.073808819,7.9743791,36.123947,5.5594878,-140.82626,-826.85992,-115.14441,-8.8016596,8.8016596,-0.92989999,0.92437303,2425.5696,3.1513245,5.7404056,-130.86307,-819.95953,-118.21566,-9.0047703,9.0047703,-0.91737002,455.44226,287.0289,168.41336,354.47507,100.9672,391.50742,229.71582,118.61554,161.7916,0.63022017,0.36977983,0.77830958,0.22169045,0.85962033,0.50437969,261.42667,1.0545601,0.076436616,2.9114161,1.8317691,0.80492419,231.60938
mol1182,O=[N+]([O-])c1ccc2oc(CCC(=O)C)c(c2c1)c1oc(C)cc1,123.5,10,0.5,1,5,3.1473367,8.7820454,1146,34,14,38,59.721378,1.5716152,15,7,0.175,15,40,2,7,0.175,23,0,12.78942,10.300965,7.2151999,5.6058245,1,313.30899,23,0,0,17,0,0,0,1,5,0,0,25,16.560114,11.568549,10.952397,7.2540202,0,0.45137304,5.643856,122,1.7339704,1.7937285,-1.7937285,0.15160412,0.25636679,86.774834,27.563503,42.292599,0,0,6.6995511,0,74.260063,0,0,0,0,47.497971,5.0075121,0.79591233,0.43697786,0.18099345,0.2040877,0.56302214,0.023094254,230.89101,126.76555,52.505482,59.205032,163.33049,6.6995511,1.798,-1.7920001,1.798,-1.7920001,0.1512792,0.25669643,0.79591233,0.43697786,0.18099345,0.2040877,0.56302214,0.023094254,230.89101,126.76555,52.505482,59.205032,163.33049,6.6995511,0.1512792,0.25669643,17.811199,7.4861112,3.9837031,12.396849,5.1168327,2.6855645,2.7579391,45.031895,22.444105,8.40273,1,0,0,0,12,13.566921,0,0,0,177.92148,87.93071,0,4.4309902,0,12.773228,23.862217,50.935009,10.897642,37.883099,0,104.25949,18.868406,69.408775,8.4309397,49.962524,0,50.935009,10.897642,18.800318,125.95274,5.6876111,66.652031,89.169998,0.78622621,290.09604,398.49725,2.904,5.2698698,-181.53838,-1217.9323,-22.70787,-8.8650398,8.8650398,-1.20662,28.538446,6.9343719,-8.1970291,17.98102,0.040150728,-6.1304173,0.64701021,2.2913592,0.46989882,0.64453501,26.178049,4.849411,-182.06786,-1209.2325,-43.860481,-8.9758301,8.9758301,-1.3798701,0.96315664,4120.4829,3.6264994,5.2532196,-167.88425,-1195.9418,-57.633091,-8.9524298,8.9524298,-1.23737,536.97815,323.1759,213.80222,410.92081,126.05733,581.07025,383.13358,109.37369,197.93671,0.60184187,0.39815816,0.76524681,0.23475318,1.0821116,0.71349943,326.43146,1.0794452,0.15042624,2.9115381,2.206655,1.1292349,290.25
mol1185,O=C(OCC)C(C#N)=Cc1oc(cc1)c1ccc(C)cc1,123.5,13,0.46153846,0.85714287,7,3.4097409,8.4625826,1041,28,11,36,53.272186,1.4797829,15,8,0.21621622,11,37,2,9,0.24324325,23,1,11.920517,10.248559,6.5952864,5.2665076,0,281.311,21,0,0,17,0,0,0,1,3,0,0,22,15.242276,11.828063,10.134561,7.1253581,0,0.46827638,5.4594316,102,1.7683405,1.5958706,-1.5958706,0.19066361,0.28535554,40.055759,53.339767,39.425083,0,0,0,14.708499,62.005161,51.228157,0,17.742489,0,13.566921,5.0075121,0.88796622,0.5034017,0.062523477,0.11203381,0.49659833,0.049510337,263.79642,149.55025,18.574432,33.282932,147.52911,14.708499,1.595,-1.595,1.595,-1.595,0.19059561,0.28526646,0.88796622,0.5034017,0.062523477,0.11203381,0.49659833,0.049510337,263.79642,149.55025,18.574432,33.282932,147.52911,14.708499,0.19059561,0.28526646,17.355371,8.5850182,5,11.686142,5.6550326,3.2380805,3.1469295,43.427895,21.848104,8.1794567,2,0,0,0,14,31.30941,0,0,0,218.45996,36.633049,0,3.7251041,0,7.7454643,34.862103,68.587364,8.6343956,12.692922,0,114.4935,17.643185,66.652031,7.9103999,44.36945,31.059357,0,28.421717,8.6343956,105.85911,46.314907,66.652031,63.23,0.72225058,297.07935,389.49222,3.0899999,6.0577593,-153.88846,-951.27057,-16.72274,-8.7698202,8.7698202,-1.4524699,38.447163,9.4112835,-4.1753902,28.958158,0.0016616062,-2.1060274,0.20754914,2.8738494,0.57950181,-3.0053401,33.133549,5.6607776,-154.24687,-944.58582,-28.49474,-8.79953,8.79953,-1.40317,0.24663414,5248.1929,4.3192821,5.9798355,-142.49449,-933.05536,-19.513109,-8.8561296,8.8561296,-1.52038,557.00269,336.97742,220.02527,520.159,36.843674,537.479,350.94031,116.95216,186.5387,0.60498345,0.39501652,0.93385369,0.066146314,0.96494865,0.63005137,320.2475,1.0012181,0.014334105,4.4939113,1.900939,0.53803408,280.96875
mol1193,O(C)c1ccc(cc1)C12C(=C(c3ccccc3)c3ccccc3)C3CC1C2(C)C3(C)C,124,12,0.5,1,6,3.2436416,9.6733141,2278,59,18,61,67.361542,1.1042876,30,8,0.12121212,18,66,1,9,0.13636364,47,0,18.852959,18.444712,11.476304,10.863932,0,406.569,31,0,0,30,0,0,0,0,1,0,0,36,21.43251,20.725405,14.974547,13.859192,0,0.38402861,6.1699252,188,1.3863748,1.5116153,-1.5116153,0.050165232,0.23015921,80.447678,80.970085,0,0,0,0,0,44.253819,203.30188,0,0,0,0,2.503756,0.9939152,0.60771155,0.0060847988,0.0060847988,0.39228845,0,408.97345,250.05945,2.503756,2.503756,161.41776,0,1.5140001,-1.51,1.5140001,-1.51,0.050198149,0.23046358,0.9939152,0.60771155,0.0060847988,0.0060847988,0.39228845,0,408.97345,250.05945,2.503756,2.503756,161.41776,0,0.050198149,0.23046358,21.527779,7.5,2.5520833,16.451839,5.676785,1.918119,3.0126953,73.605789,34.712212,12.627581,0,0,0,0,29,0,0,0,0,376.47098,10.962276,0,6.9481902,10.999887,0,0,3.185575,18.378317,38.569443,0,247.00458,18.868406,105.22147,12.6001,0,10.999887,12.007167,17.985727,0,265.87299,0,135.36191,9.2299995,0.66104555,411.4772,615.03925,8.1610003,2.1054621,-198.06046,-1909.3809,178.62022,-6.3737602,6.3737602,-1.17255,368.99554,223.34663,-0.66645086,69.255684,0.48541552,-2.0615633,-34.693825,90.16684,0.32212082,22.642834,69.48053,1.0116507,-198.53958,-1847.7664,99.291656,-8.6730003,8.6730003,0.11054,0.35082769,6063.8208,3.8619447,1.8198826,-186.64853,-1885.7971,158.76826,-6.5316801,6.5316801,-1.3974,661.6145,446.58182,215.03267,651.0896,10.524891,676.12488,324.69934,231.54915,351.42554,0.67498797,0.32501203,0.98409212,0.015907891,1.0219318,0.49076816,456.33401,0.92933375,0.19552593,3.2170088,2.420985,1.422507,437.48438
mol1196,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(=O)OCC)C(=O)OCC,124,10,0.5,1,5,3.0497775,8.670105,1005,35,6,34,60.934635,1.7921952,12,10,0.29411766,6,34,4,10,0.29411766,24,0,11.729327,7.5689139,6.1402712,3.5689142,0,312.23398,22,0,0,12,0,0,0,2,8,0,0,22,16.861443,8.2925291,10.327805,4.3805399,0,0.43949699,5.4594316,104,2.9791205,2.2790582,-2.2790582,0.13181221,0.13669744,25.592316,75.805878,4.4170794,0,0,13.399102,29.416998,49.750259,0,0,0,0,94.995941,5.0075121,0.52135825,0.50188071,0.33514896,0.47864172,0.49811932,0.14349277,155.56552,149.75371,100.00345,142.81955,148.63136,42.816101,2.2750001,-2.279,2.2750001,-2.279,0.13186814,0.13690215,0.52135825,0.50188071,0.33514896,0.47864172,0.49811932,0.14349277,155.56552,149.75371,100.00345,142.81955,148.63136,42.816101,0.13186814,0.13690215,20.045454,9.333333,5.2631578,14.778819,6.7730198,3.7756445,4.5498743,37.737514,21.378485,7.0871277,2,0,0,0,10,27.133842,0,0,0,147.02399,115.68571,0,1.8564,0,29.662161,21.999775,143.72253,54.095581,0,0,35.286369,0,72.165527,7.1663799,83.895439,0,101.87002,6.37115,5.513495,35.286369,57.343445,66.652031,144.24001,0.89999259,298.38507,346.9295,2.4100001,6.2835016,-202.60075,-1254.0161,-125.43132,-11.68055,11.68055,-2.3076999,50.834629,12.764048,-15.306201,21.652222,0.22098894,-8.2482834,1.5540706,2.0662522,0.84119022,12.577046,36.958424,6.5050111,-203.28635,-1242.6123,-102.49771,-11.5066,11.5066,-2.46417,1.3737532,3752.4194,3.4666946,6.5882173,-185.36453,-1225.9475,-150.26259,-11.67449,11.67449,-2.31388,527.91858,270.43961,257.47894,312.62222,215.29634,615.25012,586.79449,12.960673,28.455616,0.51227528,0.48772475,0.59217888,0.40782112,1.1654263,1.1115247,303.88214,1.2014776,0.061197005,2.9353824,2.410219,0.7261557,259.875
mol1197,BrC(c1ccccc1)C(=O)C(=O)C(Br)c1ccccc1,124,11,0.45454547,0.83333331,6,3.1921716,8.3458681,842,30,12,32,48.98045,1.5306391,12,5,0.15151516,12,33,2,5,0.15151516,19,0,13.672622,8.9282036,7.9021029,5.2260675,1,396.078,20,0,2,16,0,0,0,0,2,0,0,21,14.53517,10.53517,9.6090612,7.2996597,0,0.48464775,5.3923173,98,1.876068,1.3739514,-1.3739514,0.15810104,0.20917472,0,51.184631,0,0,16.917038,0,0,4.4170794,209.79874,0,0,0,27.133842,0,0.85764843,0.77992767,0.087683715,0.14235157,0.22007231,0.054667849,265.40045,241.34966,27.133842,44.05088,68.101669,16.917038,1.374,-1.37,1.374,-1.37,0.15793304,0.20948905,0.85764843,0.77992767,0.087683715,0.14235157,0.22007231,0.054667849,265.40045,241.34966,27.133842,44.05088,68.101669,16.917038,0.15793304,0.20948905,16.371881,7.8520408,4.25,14.890761,7.104177,3.8304293,5.28933,43.865517,17.614485,8.7503204,2,0,0,0,16,27.133842,0,0,0,254.25613,16.917038,0,4.5879998,0,11.375222,47.724434,0,6.37115,0,0,176.43184,8.5606508,91.908188,8.6456003,47.724434,0,0,14.931801,0,176.43184,11.375222,91.908188,34.139999,0.98553026,309.45132,401.89328,4.7379999,3.2457089,-154.35849,-981.72906,9.4551802,-9.8452501,9.8452501,-0.81187999,50.478886,3.5492611,1.4040589,35.559872,0.071410492,-1.2418288,0.60791051,3.334516,0.37885651,7.3559146,34.155815,3.608187,-154.08087,-973.86237,-1.18018,-9.7947102,9.7947102,-0.71034998,0.34372348,4340.356,3.3103378,2.9622772,-146.30125,-971.91345,-7.1510401,-9.8969698,9.8969698,-0.87716001,499.4231,200.10373,299.31937,453.37299,46.050091,274.9425,410.06754,99.215645,135.12502,0.40066975,0.59933025,0.9077934,0.092206568,0.55052024,0.82108247,327.58328,1.3130791,0.32832012,2.1963985,1.9506508,1.2585193,301.64062
mol1199,[nH0]1[nH0](cc2c1C1(C)CCC2C1(C)C)c1ccccc1,124.5,9,0.44444445,0.80000001,5,2.9198399,8.1941319,643,35,11,39,48.205257,1.2360322,20,4,0.095238097,11,42,0,4,0.095238097,31,0,11.850093,10.955666,7.193923,6.2885108,0,252.36099,19,0,0,17,0,0,0,2,0,0,0,22,13.250712,11.966255,9.0386419,7.4805636,0,0.53475124,5.4594316,116,1.552742,0.94551986,-0.94551986,0.088153794,0.25310576,76.461319,38.991417,0,0,0,0,0,44.120975,93.007744,0,9.4210396,0,0,0,1,0.55934489,0,0,0.44065511,0,262.0025,146.54976,0,0,115.45274,0,0.94800001,-0.94599998,0.94800001,-0.94599998,0.087552741,0.25264272,1,0.55934489,0,0,0.44065511,0,262.0025,146.54976,0,0,115.45274,0,0.087552741,0.25264272,12.719008,4.0138888,1.5233058,9.8262033,3.0529416,1.1445428,1.5788856,45.45586,23.844139,7.6808329,1,0,0,0,15,9.4210396,0,0,0,223.60139,13.399102,0,4.0472002,0,18.439579,0,0,5.9423227,0,4.4107962,108.18703,37.736813,99.978043,7.6672001,0,18.439579,0,10.353119,2.7567475,143.16708,0,99.978043,17.82,0.67020375,262.0025,376.5437,3.464,0.51008725,-124.02145,-895.75299,174.46883,-5.8789501,5.8789501,-1.7383699,522.5932,361.53848,-0.4302699,96.406464,8.8839912,1.0049832,-15.603903,56.372585,0.26817751,15.771053,96.681633,3.649718,-124.18719,-907.45984,205.23056,-6.59302,6.59302,-1.53099,0.37907252,2802.3743,3.3323603,3.1459503,-114.65472,-887.92456,105.11349,-7.70613,7.70613,-0.95709997,488.78848,331.30969,157.47881,488.40646,0.38202858,314.08157,148.97495,173.83087,165.10663,0.67781812,0.32218191,0.9992184,0.00078158261,0.64257157,0.30478409,285.73206,0.94500637,0.11705765,3.3322008,1.4512722,1.1400688,267.04688
mol1202,Clc1ccc(NN=C(C(=O)C)C(=O)C(F)(F)F)cc1,124.5,10,0.5,1,5,3.1602511,8.1943169,754,26,6,27,57.573326,2.1323454,8,6,0.22222222,6,27,3,7,0.25925925,18,0,10.340899,6.309401,5.3107224,3.0713673,1,292.64398,19,0,0,11,1,3,0,2,2,0,0,19,14.629392,7.2151785,8.7142324,4.1656852,0,0.48546076,5.2479277,92,2.4745636,1.6792291,-1.6792291,0.27222613,0.17303818,42.763134,17.061544,0,23.777084,0,8.458519,9.0455017,49.019615,29.581947,0,49.022301,0,27.133842,0,0.8255403,0.60484481,0.10604812,0.17445968,0.39515519,0.068411566,211.22563,154.75771,27.133842,44.637863,101.10578,17.504021,1.678,-1.681,1.678,-1.681,0.27234805,0.17311125,0.8255403,0.60484481,0.10604812,0.17445968,0.39515519,0.068411566,211.22563,154.75771,27.133842,44.637863,101.10578,17.504021,0.27234805,0.17311125,17.052631,7.1358023,5.4791913,13.433103,5.5409164,4.2069507,3.9174581,32.349342,15.350656,6.4261675,3,0,0,1,11,36.554882,0,0,9.4210396,171.51553,30.316141,0,2.8546,0,39.779713,47.724434,0,0,16.663008,0,74.073341,0,120.11175,6.45927,47.724434,61.543346,7.7595162,0,24.145582,70.572739,14.131969,72.474655,58.529999,0.96364915,255.86349,303.68314,2.5337601,2.7124169,-190.85837,-989.51514,-157.05225,-9.1996803,9.1996803,-1.21828,46.298344,8.0716476,1.1864556,27.589979,0.015735922,-1.7476997,0.40615109,1.6916411,3.2239747,8.5231867,26.403524,3.7497182,-189.50197,-983.08209,-160.63573,-9.4678001,9.4678001,-1.0292,0.44312322,4201.147,3.7889087,2.8737962,-172.38536,-955.06079,-167.59914,-9.0947905,9.0947905,-1.33426,472.44525,158.7583,291.71945,413.64899,58.796268,266.39642,490.3804,132.96115,223.98398,0.33603534,0.61746722,0.87554902,0.12445096,0.56386727,1.0379623,265.54211,1.2941691,0.046313602,3.1746106,1.6689013,0.68319511,226.125
mol1203,O=C(Nc1cccc(C)c1)c1ccccc1,124.5,9,0.44444445,0.80000001,5,2.9888017,7.6797695,469,20,12,29,39.472763,1.3611298,13,4,0.13333334,12,30,1,4,0.13333334,17,0,9.1044006,8.1961527,5.1861749,4.4820509,0,211.26399,16,0,0,14,0,0,0,1,1,0,0,17,11.380469,9.6733618,7.7540202,6.3601732,0,0.56510133,5.0874629,78,1.7563127,1.1521065,-1.1521065,0.22247957,0.27960554,21.704248,38.388474,0,8.6190128,0,12.949531,0,69.97583,61.274521,0,0,0,13.566921,0.13689101,0.88238513,0.63964826,0.060471661,0.11761487,0.36035174,0.0571432,199.96208,144.95416,13.703812,26.653343,81.66127,12.949531,1.154,-1.152,1.154,-1.152,0.22183709,0.2795139,0.88238513,0.63964826,0.060471661,0.11761487,0.36035174,0.0571432,199.96208,144.95416,13.703812,26.653343,81.66127,12.949531,0.22183709,0.2795139,12.456747,6.0743804,3.7692308,8.4477739,4.0011735,2.4287112,2.1125631,35.210308,15.829691,6.5804362,1,0,0,1,12,13.566921,0,0,5.6825762,176.10197,19.649082,0,3.2473199,0,23.269535,0,0,30.233366,0,0,158.78867,0,36.082764,6.5574198,23.862217,0,0,6.37115,20.767498,158.78867,5.2587838,33.326015,29.1,0.68112737,226.61543,310.16812,3.194,3.5601308,-108.33002,-628.69879,12.14563,-8.6925201,8.6925201,-0.28380001,47.95599,4.227941,-1.0166609,36.045692,0.041070629,-2.9950666,0.8381474,3.0046971,0.14401323,3.7984409,37.062351,3.2631803,-108.50616,-625.17737,14.02487,-8.6546898,8.6546898,-0.38427001,0.48966756,2495.1533,3.4366546,3.398577,-100.36348,-615.23309,6.5968099,-8.6597204,8.6597204,-0.39030999,454.43033,252.25896,202.17139,420.60565,33.824703,291.10684,232.90143,50.087578,58.205406,0.55511028,0.44488969,0.92556679,0.0744332,0.64059728,0.51251292,248.16577,0.96302676,0.027488722,3.6021261,1.4996039,0.59722257,219.375
mol1206,OC1C=C2CCC3C4CCC(OCCC)C4(C)CCC3C2(C)CC1,125,13,0.46153846,0.85714287,7,3.256485,8.8726044,1241,48,0,60,68.188637,1.1364774,36,7,0.11111111,0,63,1,7,0.11111111,62,0,15.890632,15.03517,10.496285,9.7137089,0,332.52798,24,0,0,22,0,0,0,0,2,0,0,27,16.949383,15.242276,11.487165,10.001567,0,0.44886449,5.7548876,138,1.5416373,1.5023688,-1.5023688,0.13991667,0.25809926,142.91287,31.136787,0,0,10.324173,0,0,78.311821,70.706474,0,0,0,0,10.271297,0.94007081,0.46350464,0.029887661,0.059929185,0.53649539,0.030041523,323.06796,159.2896,10.271297,20.595469,184.37384,10.324173,1.502,-1.5039999,1.502,-1.5039999,0.13981359,0.25797874,0.94007081,0.46350464,0.029887661,0.059929185,0.53649539,0.030041523,323.06796,159.2896,10.271297,20.595469,184.37384,10.324173,0.13981359,0.25797874,17.415638,6.3106575,2.6441207,16.839691,6.0927162,2.550025,4.2749772,64.328545,41.271454,9.7662554,2,0,0,1,22,2.503756,0,0,0,294.11996,0,13.566921,5.1052999,25.385227,0,23.937187,20.926258,13.232388,3.185575,0,17.643185,169.81564,99.978043,9.7740803,10.999887,25.385227,13.232388,16.122873,0,187.45883,20.926258,99.978043,29.459999,0.65325099,343.66342,509.03555,4.895,1.9482521,-171.52605,-1518.3091,-127.929,-9.38556,9.38556,1.2049201,242.99309,134.63748,-0.6463334,72.647987,0.31583038,-2.9249866,-0.71767372,26.631285,0.056166168,9.575386,73.274872,1.1864616,-172.08237,-1489.7413,-78.822868,-9.6722898,9.6722898,0.81515002,0.38356778,5566.1187,4.0913076,1.6070753,-162.65361,-1499.1498,-114.83273,-9.5445204,9.5445204,1.06818,590.93488,466.70325,124.23161,540.66357,50.27129,700.98828,186.84435,342.47165,514.14392,0.78977108,0.21022895,0.91492921,0.085070781,1.1862361,0.31618434,388.95377,0.90912861,0.087744229,3.9341059,1.5613185,1.1653471,365.76562
mol1208,O=C(OC)c1[nH0][nH0](CN(C[nH0]2[nH0]c(cc2C)C(=O)OC)c2ccccc2)c(C)c1,125,14,0.5,1,7,3.5182323,9.4494925,2300,43,16,52,86.332741,1.6602449,23,13,0.24074075,16,54,2,13,0.24074075,36,0,16.824726,12.955666,8.9813223,4.5653839,0,397.435,29,0,0,20,0,0,0,5,4,0,0,31,20.965891,14.405413,13.922254,6.2708569,0,0.3796615,5.9541965,148,1.6424352,2.5416622,-2.5416622,0.12345504,0.12337232,95.686287,107.87823,0,13.399102,0,0,29.416998,86.514969,36.764713,0,18.842079,0,27.133842,5.0075121,0.85365677,0.41427723,0.076409921,0.1463432,0.5857228,0.069933288,359.08539,174.26312,32.141354,61.558353,246.38062,29.416998,2.539,-2.5420001,2.539,-2.5420001,0.12367073,0.12352479,0.85365677,0.41427723,0.076409921,0.1463432,0.5857228,0.069933288,359.08539,174.26312,32.141354,61.558353,246.38062,29.416998,0.12367073,0.12352479,23.658689,11.039481,6.0357141,17.231998,7.9426894,4.3033996,4.7196002,59.24424,36.83176,10.849906,4,0,0,0,13,45.975922,0,0,0,290.37427,67.922264,0,2.9242401,3.1243138,52.370083,21.999775,0,58.751423,70.767738,0,123.50229,0,105.43027,10.5938,69.724205,36.879158,3.1243138,11.02699,2.7567475,159.52379,15.490929,137.41977,91.480003,0.75564927,420.64374,525.95166,1.623,4.6699724,-225.01306,-1756.4189,21.59358,-8.7968397,8.7968397,-0.11838,67.312157,15.178223,2.57055,41.322735,0.056207467,-4.5563936,1.9536141,4.7279034,2.1144729,4.0734777,38.752186,4.2685838,-225.69356,-1749.7662,-33.791389,-8.7485704,8.7485704,-0.080389999,0.7818746,7882.1147,4.4533653,4.5519443,-204.13107,-1719.4346,-38.292702,-8.9286203,8.9286203,-0.40437999,679.4101,471.23102,208.17905,588.45081,90.959267,1196.4556,529.1911,263.05197,667.26447,0.6935885,0.30641147,0.86612022,0.13387978,1.7610213,0.77889794,434.45319,1.0363786,0.049085174,4.0101309,2.4391649,0.88845146,383.48438
mol1212,S1c2[nH0][nH0]c([nH0]2NC1C=CC)c1ccccc1OC,125,10,0.5,1,5,3.053232,8.1997766,693,28,11,33,57.05632,1.7289795,14,5,0.14285715,11,35,1,6,0.17142858,23,0,11.516086,8.0414515,6.8599281,3.3213673,0,274.34799,19,0,0,13,0,0,0,4,1,0,1,21,13.242276,9.1293917,9.3300295,4.5985184,0,0.51875818,5.3923173,100,1.655027,1.4882689,-1.4882689,0.13992335,0.23329502,37.793816,58.44294,8.6190128,11.190562,13.166624,0,0,43.257484,68.780235,18.842079,0,3.8753545,0,2.503756,0.92664993,0.5150972,0.023939153,0.073350087,0.4849028,0.049410935,246.92613,137.25891,6.3791108,19.545734,129.21295,13.166624,1.488,-1.489,1.488,-1.489,0.13978495,0.23304231,0.92664993,0.5150972,0.023939153,0.073350087,0.4849028,0.049410935,246.92613,137.25891,6.3791108,19.545734,129.21295,13.166624,0.13978495,0.23304231,13.959184,6.1854935,2.7412255,11.173826,4.8854685,2.1425562,2.8731251,40.317101,22.140898,7.6310854,2,0,0,1,11,18.842079,0,0,9.4210396,190.56262,35.319462,0,2.2771001,10.999887,52.990814,2.3471277,0,0,36.076946,0,111.3726,0,70.788986,7.5830698,0,46.102474,0.69307917,7.5905557,23.401724,105.85911,0,100.92942,51.970001,0.78229946,266.47186,350.69434,2.546,7.1456456,-138.55379,-891.39844,128.26186,-8.4387703,8.4387703,-0.42578,50.708477,14.246455,3.1933661,27.202244,0.014553683,-3.4455664,-1.1506444,4.432539,0.58872944,5.9633303,24.008877,6.4726262,-140.3924,-890.9137,65.395576,-9.0196199,9.0196199,-0.34821999,0.74533176,3162.3911,3.3951337,7.5174041,-124.93128,-865.76837,99.236198,-8.9039602,8.9039602,-0.74715,514.44684,306.4003,208.04657,493.74631,20.700544,455.92365,309.78134,98.353737,146.14232,0.59559172,0.40440828,0.95976156,0.040238451,0.88624048,0.60216391,293.69568,1.0404902,0.18025659,3.3758805,1.5845369,1.4332852,263.67188
mol1214,O=[N+]([O-])c1cccc2cccc(C=O)c12,125,6,0.5,1,3,2.4679244,7.5559573,330,24,10,22,35.647377,1.6203352,7,2,0.086956523,11,23,2,2,0.086956523,10,0,7.7134104,6.0414519,4.3511662,3.5267091,1,201.181,15,0,0,11,0,0,0,1,3,0,0,16,10.836499,7.2591486,7.236382,5.0412416,0,0.59002918,5,76,2.1440434,1.0963949,-1.0963949,0.25484073,0.26968139,14.463444,31.82889,4.2653861,18.504883,0,6.6995511,0,2.2085397,61.274521,0,0,0,47.497971,0,0.70977509,0.59429759,0.25434914,0.29022488,0.40570238,0.035875749,132.54567,110.98103,47.497971,54.197521,75.762154,6.6995511,1.095,-1.098,1.095,-1.098,0.25479451,0.26958105,0.70977509,0.59429759,0.25434914,0.29022488,0.40570238,0.035875749,132.54567,110.98103,47.497971,54.197521,75.762154,6.6995511,0.25479451,0.26958105,11.484375,4.8884296,2.24,7.4198961,3.0479805,1.3561282,1.5077133,27.53355,9.8664494,5.4794617,1,0,0,0,11,13.566921,0,0,0,127.5631,40.6306,0,2.5604999,0,7.0856161,20.14522,50.935009,27.047791,0,0,111.00504,0,2.7567475,5.59899,30.947832,0,50.935009,3.185575,7.9026761,105.85911,0,20.14522,62.889999,0.80344743,186.74318,250.3972,2.9860001,6.7799501,-115.706,-609.8028,27.264851,-9.6861801,9.6861801,-1.53927,55.760479,8.3373842,-2.5248668,33.256226,3.9635284e-05,-4.9216747,1.1022657,5.8639975,1.0190073,7.2005639,35.781094,6.8571897,-115.94009,-609.02667,31.16716,-9.53302,9.53302,-1.45003,1.3685263,1348.8859,2.58937,6.6064205,-106.24682,-594.33789,12.55565,-9.80793,9.80793,-1.65929,366.07333,172.81834,193.25499,260.7226,105.35072,189.23608,212.19397,20.436638,22.957884,0.4720867,0.52791333,0.71221417,0.28778586,0.51693493,0.57964879,202.60219,1.0912436,0.025074575,2.1022029,1.9345694,0.33288285,184.35938
mol1216,Clc1ccccc1C(=O)c1ccc(OC)c(OC)c1,125.5,10,0.5,1,5,3.0664134,8.2033377,708,30,12,32,48.536037,1.5167512,13,6,0.18181819,12,33,1,6,0.18181819,20,0,11.40009,9.0414515,6.0611997,4.0653839,0,276.71899,19,0,0,15,1,0,0,0,3,0,0,20,13.828063,10.413849,9.1682339,5.7828231,0,0.5023343,5.321928,94,1.9480767,1.3687414,-1.3687414,0.14218643,0.2523056,54.412395,59.969765,16.917038,8.458519,0,0,0,61.274521,54.091755,0,0,0,13.566921,5.0075121,0.9321354,0.48937333,0.067864597,0.067864597,0.51062667,0,255.12399,133.9407,18.574432,18.574432,139.75772,0,1.3710001,-1.368,1.3710001,-1.368,0.14223194,0.25219297,0.9321354,0.48937333,0.067864597,0.067864597,0.51062667,0,255.12399,133.9407,18.574432,18.574432,139.75772,0,0.14223194,0.25219297,15.39,7.1358023,3.5555556,12.11579,5.5372319,2.7280734,3.5309443,39.654308,19.421692,7.5835238,1,0,0,0,13,13.566921,0,0,0,220.49509,30.38307,0,3.6145,21.999775,5.6876111,0,0,30.233366,70.767738,0,127.0029,0,49.635502,7.4770498,23.862217,21.999775,0,16.858006,3.5006065,123.50229,5.6876111,109.91638,35.529999,0.7781992,273.69843,355.5889,3.7097399,5.1236444,-148.86205,-896.49756,-56.021339,-9.0714998,9.0714998,-0.45565,78.926315,14.653763,2.2955735,45.759785,0.056904573,-5.5575681,1.6726518,3.3117263,0.096826501,13.471486,43.464214,4.780107,-148.36288,-885.86011,-64.385658,-9.1038198,9.1038198,-0.53099,1.0847481,3246.5239,3.4252307,4.581337,-137.62283,-879.28046,-57.885811,-9.20014,9.20014,-0.49770999,492.48492,302.8931,189.59183,452.98895,39.495979,415.26645,259.36163,113.30127,155.90482,0.61503017,0.3849698,0.91980267,0.080197334,0.84320641,0.52663869,287.81326,1.1061155,0.085434884,3.4931543,1.5512004,1.0210227,250.17188
mol1217,O=C(OCC)C=1N=C(C)CC=1C,125.5,7,0.42857143,0.75,4,2.5444918,6.8562236,200,14,0,24,36.490227,1.520426,12,6,0.25,0,24,3,6,0.25,21,0,7.5481672,6.2844572,3.9285941,2.784457,0,166.2,12,0,0,9,0,0,0,1,2,0,0,12,9.1378279,6.7236147,5.6470656,3.3449705,0,0.65002245,4.5849624,56,2.4305692,1.0155413,-1.0155413,0.30732098,0.30581477,38.388474,27.747452,13.399102,0,0,0,14.708499,70.706474,0,0,0,0,19.249496,2.503756,0.80470747,0.4952229,0.11651245,0.19529253,0.50477707,0.078780092,150.2415,92.459732,21.753254,36.461754,94.24353,14.708499,0.95899999,-0.95899999,0.95899999,-0.95899999,0.3253389,0.32429615,0.80470747,0.4295845,0.11651245,0.19529253,0.5704155,0.078780092,150.2415,80.204826,21.753254,36.461754,106.49843,14.708499,0.3253389,0.32429615,10.083333,4.296875,2.4930749,7.6611328,3.1742687,1.8012538,2.0265412,26.545515,17.312485,4.6641212,2,0,0,0,7,19.249496,0,0,0,135.00041,23.911806,0,1.50229,0,10.502212,34.862103,24.908228,0,19.971104,0,17.643185,0,99.978043,4.6742001,34.862103,16.78553,3.9819686,3.185575,0,17.643185,31.428471,99.978043,38.66,0.71544749,186.70326,232.30215,0.84299999,2.4293087,-93.825455,-475.64395,-25.25009,-9.8526802,9.1697702,-5.6174102,26.476967,17.08308,2.2161477,8.4823532,0.020316256,-0.8018102,-1.5197301,1.0730268,0.25993901,1.3379207,6.2662053,2.3906155,-94.17112,-472.4639,-48.15683,-10.01513,9.4695501,-5.7969799,0.36393237,1108.7347,2.582845,2.5601244,-86.722481,-464.03607,-40.468311,-9.8904305,9.2145004,-5.7342,391.67365,265.45325,126.22041,345.75104,45.922607,269.7005,128.36617,139.23283,141.33434,0.67774087,0.32225913,0.8827529,0.11724711,0.68858474,0.32773754,208.36235,0.9655773,0.0751765,2.6658545,1.6483642,0.73093289,172.125
mol1219,O=C(O)Cc1ccc(OC)c(OCc2ccccc2)c1,125.5,11,0.45454547,0.83333331,6,3.2617915,8.3403225,889,26,12,36,50.117302,1.3921472,16,8,0.21621622,12,37,1,8,0.21621622,24,0,11.204974,9.5330153,6.2422805,4.7093778,0,272.29999,20,0,0,16,0,0,0,0,4,0,0,21,14.372033,10.957819,9.6858721,6.5075679,0,0.48464775,5.3923173,96,1.788502,1.7425773,-1.7425773,0.15146747,0.19817831,33.528431,79.102623,16.917038,0,10.324173,14.708499,0,28.926888,73.529427,0,0,0,13.566921,12.775052,0.81870699,0.45450884,0.09295667,0.18129303,0.54549116,0.088336356,232.00441,128.79828,26.341974,51.374645,154.58076,25.032671,1.743,-1.74,1.743,-1.74,0.151463,0.19827586,0.81870699,0.45450884,0.09295667,0.18129303,0.54549116,0.088336356,232.00441,128.79828,26.341974,51.374645,154.58076,25.032671,0.151463,0.19827586,16.371881,8.4444447,5.3789062,12.084268,6.1247778,3.8515272,3.7006729,42.03669,22.281313,7.6914558,2,0,0,2,13,0,0,0,0,204.41043,36.633049,27.133842,3.16767,21.999775,7.7454643,23.862217,25.385227,6.37115,54.252274,0,141.14548,0,31.413115,7.53128,23.862217,21.999775,25.385227,16.858006,0,180.94014,7.7454643,35.383869,55.759998,0.73084122,283.37906,372.58435,3.1577401,5.127049,-153.92792,-956.63733,-111.41755,-8.9746904,8.9746904,0.043919999,62.341778,11.434605,1.3477969,43.076347,0.041569185,-5.8189011,0.83267224,3.7688022,0.30873933,3.1877806,41.728554,4.8997579,-154.37292,-951.28253,-113.06973,-8.8446598,8.8446598,-0.16006,0.92890269,4032.8838,3.848434,4.8075533,-143.79874,-941.45386,-111.13398,-9.06915,9.06915,-0.02227,527.83875,342.10065,185.73811,421.70374,106.13501,596.28143,323.18433,156.36252,273.09711,0.64811581,0.35188419,0.79892534,0.20107469,1.1296659,0.61227852,304.75043,1.0277896,0.075191401,3.3735673,2.2060258,0.9250676,264.9375
mol1220,Clc1ccc(cc1)C(=O)C([S+2]([O-])([O-])c1ccccc1)=NNc1cccc(O)c1,125.5,12,0.5,1,6,3.3792791,9.3581276,2014,44,18,43,78.28746,1.8206387,15,7,0.15555556,18,45,2,8,0.17777778,25,0,15.983364,11.005553,9.9700537,6.0534182,0,414.86899,28,0,0,20,1,0,0,2,4,0,1,30,20.148054,13.23384,13.375048,8.7491493,0,0.38983503,5.9068904,144,1.6876951,2.4669175,-2.4669175,0.16890013,0.18852133,37.937645,63.908539,0,8.6190128,10.324173,4.1846013,17.134132,85.784325,94.5354,0,3.8753545,0,13.566921,39.784065,0.77612811,0.62569064,0.14052522,0.22387187,0.37430933,0.083346657,294.66028,237.54607,53.350983,84.993889,142.10811,31.642906,2.4679999,-2.4679999,2.4679999,-2.4679999,0.16896272,0.18841167,0.77612811,0.62569064,0.14052522,0.22387187,0.37430933,0.083346657,294.66028,237.54607,53.350983,84.993889,142.10811,31.642906,0.16896272,0.18841167,22.68,10.346939,6.016376,18.089548,8.179266,4.7257743,5.2842579,55.689896,24.912106,10.967714,5,0,0,2,17,55.004482,0,0,9.4210396,246.00526,38.805,13.566921,4.1540999,25.385227,72.869431,6.8792672,0,27.047791,18.213741,0,232.862,0,47.148819,10.89148,72.033905,42.048233,1.5507339,8.4290028,24.145582,229.36139,6.8095174,46.027912,95.830002,0.83415848,379.65417,497.35031,4.717,6.385982,-217.99666,-1611.9076,-8.3796301,-9.1729698,9.1729698,-0.94683999,74.843025,14.868394,-0.57101518,53.295792,0.06986589,-16.787535,0.60522449,3.9628794,1.9990927,2.0408685,53.866806,6.452435,-218.81099,-1589.2152,110.55385,-9.1152,9.1152,-1.895,2.1695564,6910.2598,4.0812359,6.4242826,-199.42813,-1565.6062,-14.42364,-8.8992596,8.8992596,-0.83341002,619.85236,298.92761,320.92474,487.10034,132.752,737.75336,792.04224,21.997122,54.288898,0.48225617,0.51774383,0.78583288,0.21416713,1.1902082,1.2777917,396.74615,1.1555736,0.16613457,3.5215902,1.959574,1.4353863,359.01562
mol1222,[I-].N(C)(C)c1ccc(cc1)C(C=C1[N+](C)C2CCCCC2CC1)c1ccccc1,125.5,13,1,0,0,3.4488404,9.3431797,2031,46,12,64,80.263664,1.2541198,35,7,0.10606061,12,66,1,8,0.12121212,53,0,20.230871,16.748194,10.99975,8.8430414,0,502.48398,29,0,0,26,0,0,1,2,0,0,0,31,19.509861,18.35516,13.63103,10.898979,0,0.3796615,5.9541965,148,1.1187512e-07,2.3726408,-2.3726408,0.14921582,0.4214713,109.4099,86.100052,6.6995511,0,0,0,8.6190128,113.76311,94.485641,0,0,0,0,58.088055,0.86020136,0.55816466,0.1217357,0.13979864,0.44183537,0.018062949,410.45825,266.33679,58.088055,66.707069,210.82852,8.6190128,2.372,-2.3710001,2.372,-2.3710001,0.14924115,0.42176297,0.86020136,0.55816466,0.1217357,0.13979864,0.44183537,0.018062949,410.45825,266.33679,58.088055,66.707069,210.82852,8.6190128,0.14924115,0.42176297,23.658689,11.039481,5.6266351,21.802179,10.142386,5.1578722,7.6250386,76.647758,41.562244,13.471578,0,1,1,0,24,0,58.088055,0,0,370.168,13.399102,0,1.6397001,76.119713,0,3.9819686,0,10.781946,101.44831,4.4107962,176.43184,113.21043,2.7567475,11.90037,72.995392,0,7.53511,17.520662,2.7567475,289.64227,0,98.691559,7.6799998,0.79321414,477.16531,633.47839,7.8930001,101.5418,-197.99564,-1731.97,196.45183,-1.89024,1.89024,-1.88841,105.16781,20.371134,14.704912,81.671448,0.059057623,-115.2287,1.1050519,9.0372429,0.41274318,-7.0761256,66.966537,101.56087,-198.09946,-1733.6669,226.58369,-2.07112,2.07112,-2.0693099,20.153524,57713.688,10.717125,53.323078,-183.17397,-1705.1267,31.928869,-4.9277601,4.9277601,-4.7074099,835.86304,501.31033,334.55273,667.55493,168.30811,1189.1082,793.22455,166.75758,395.88354,0.59975171,0.40024826,0.7986415,0.20135847,1.4226111,0.94898862,509.89059,1.1769497,0.11483175,4.2774539,2.7507608,1.4494938,426.9375
mol1223,S(C)C(SC)=C[N+](=O)[O-],125.5,5,0.40000001,0.66666669,3,2.2760136,5.997591,98,8,0,16,32.348515,2.0217822,7,5,0.33333334,0,15,2,6,0.40000001,13,0,6.7905502,3.0773504,4.586257,0.28867513,0,165.237,9,0,0,4,0,0,0,1,2,0,2,8,7.276021,3.284457,4.2019072,0.40824831,0,0.71696228,4,34,3.3672395,0.77518505,-0.77518505,0.32971209,0.33385271,25.592316,4.0280342,10.426049,0,0,16.745916,0,41.447479,0,39.521236,0,0,33.931049,0,0.7048381,0.66921997,0.19762734,0.29516193,0.33078006,0.097534582,121.01511,114.89977,33.931049,50.676964,56.792313,16.745916,0.77399999,-0.77600002,0.77399999,-0.77600002,0.33074936,0.33376288,0.7048381,0.66921997,0.19762734,0.29516193,0.33078006,0.097534582,121.01511,114.89977,33.931049,50.676964,56.792313,16.745916,0.33074936,0.33376288,9,4.8395061,4.5,10.3635,5.6788144,5.3759999,6.539155,20.211552,13.468449,4.0010371,0,0,0,0,7,0,0,0,0,132.77846,33.931049,0,1.332,0,7.0856161,0,50.935009,0,63.382347,0,17.214357,0,64.439079,4.2109399,7.0856161,0,50.935009,0,0,17.214357,0,127.82143,45.82,0.9475745,171.69208,174.37891,1.835,5.0776243,-79.85965,-333.28915,17.9536,-9.1254101,9.1254101,-1.17831,23.529703,7.0790005,-1.6956102,5.5126238,0.22173974,-5.2030234,-0.621584,0.77770323,0.10408463,10.56022,7.2082338,4.6887698,-83.088303,-336.38196,20.49584,-10.01517,10.01517,-1.47658,1.1261852,826.9751,2.2371368,4.8207235,-73.735802,-319.08694,12.16013,-9.6814804,9.6814804,-1.41134,321.68634,125.88032,195.80602,234.37541,87.310928,97.431366,151.94547,69.925697,54.514103,0.39131385,0.60868615,0.72858369,0.27141634,0.30287692,0.47234043,174.04483,1.1941247,0.14876075,1.7847202,1.6366738,0.68835789,138.375
mol1226,Clc1ccc(cc1)C(=O)c1[nH0]oc2CC(C)(C)CC(=O)c21,126,11,0.45454547,0.83333331,6,3.1605334,8.4859772,902,34,11,35,57.467049,1.6419157,14,4,0.10810811,11,37,2,4,0.10810811,24,0,12.529467,9.7236147,7.0710807,5.4855809,0,303.745,21,0,0,16,1,0,0,1,3,0,0,23,15.198306,10.784093,9.8718109,6.8232632,0,0.48250595,5.523562,116,1.6727867,1.4159026,-1.4159026,0.15198724,0.25299314,66.784775,19.270084,8.458519,15.158071,8.458519,0,0,49.019615,77.962563,0,0,0,27.133842,5.9023595,0.85081804,0.57529867,0.11877187,0.14918198,0.4247013,0.030410102,236.65363,160.01839,33.036201,41.49472,118.12997,8.458519,1.418,-1.416,1.418,-1.416,0.151622,0.25282487,0.85081804,0.57529867,0.11877187,0.14918198,0.4247013,0.030410102,236.65363,160.01839,33.036201,41.49472,118.12997,8.458519,0.151622,0.25282487,15.879017,5.8938775,3.2,12.30864,4.506043,2.4206407,2.6411076,43.181103,19.556898,8.0802813,3,0,0,0,13,38.019104,0,0,0,192.18665,37.97747,0,3.74037,0,30.971819,0,0,62.301151,28.602526,0,74.073341,18.868406,105.80067,7.816,57.458553,19.596598,0,14.576718,3.5006065,108.30955,11.375222,105.80067,60.169998,0.80619293,278.14835,376.76462,3.0999999,4.7090783,-163.91577,-1042.6398,-8.9410295,-9.7740097,9.7740097,-0.78918999,50.883823,6.9746408,-0.95361286,31.623489,0.19961715,-3.3359048,0.65049052,4.8154888,0.36837411,6.6200976,32.577103,4.4144206,-163.46648,-1033.2959,-35.676029,-9.8672104,9.8672104,-0.89635998,0.74581945,4886.8105,4.0110512,4.4698944,-150.4221,-1021.1304,-27.26482,-9.5207005,9.5207005,-0.94200999,518.87775,269.28674,249.59097,443.96039,74.917343,381.84863,353.42081,19.695787,28.427811,0.51897919,0.48102078,0.85561657,0.14438343,0.73591256,0.6811254,303.19702,1.1145327,0.059326198,3.8560007,1.2805687,0.93920487,272.53125
mol1227,O(C)c1ccc2ccccc2c1C,126,7,0.42857143,0.75,4,2.4628189,7.111197,228,20,10,25,30.057304,1.2022922,12,3,0.11538462,11,26,0,3,0.11538462,15,0,7.8723497,7.4641018,4.3504062,3.7380338,0,172.22699,13,0,0,12,0,0,0,0,1,0,0,14,9.2591486,8.552042,6.3256984,5.2103434,0,0.64772749,4.8073549,66,2.0352752,0.73958242,-0.73958242,0.10722376,0.47003773,37.793816,46.846992,0,0,0,0,0,37.628201,61.274521,0,0,0,0,2.503756,0.98654234,0.54505754,0.013457634,0.013457634,0.45494246,0,183.54353,101.40648,2.503756,2.503756,84.640808,0,0.73900002,-0.741,0.73900002,-0.741,0.10690122,0.46963564,0.98654234,0.54505754,0.013457634,0.013457634,0.45494246,0,183.54353,101.40648,2.503756,2.503756,84.640808,0,0.10690122,0.46963564,9.5510206,4.0221605,1.7751479,6.834352,2.7888172,1.1980518,1.4661353,29.923515,15.034484,5.4589691,0,0,0,0,11,0,0,0,0,166.54347,10.962276,0,3.1568201,10.999887,0,0,0,3.185575,35.383869,0,111.00504,0,38.569443,5.5237002,0,10.999887,0,8.4290028,5.1459289,105.85911,0,68.709885,9.2299995,0.66137642,186.04729,260.40692,3.378,1.2585027,-87.654015,-486.7688,-2.06107,-8.3463497,8.3463497,-0.28812999,47.778263,6.8593922,0.051762544,36.161621,4.7449033e-05,-1.3713815,0.25282997,4.5941844,0.01029576,-0.089810252,36.109856,1.3707392,-87.831619,-483.94012,-1.84735,-8.3415604,8.3415604,-0.41398999,0.31485528,1178.0652,2.6153755,1.1099577,-82.378296,-477.54016,-2.1503601,-8.4725904,8.4725904,-0.40584999,380.6998,247.33073,133.36906,378.84579,1.8539953,182.7774,98.826477,113.96166,83.950935,0.64967394,0.35032606,0.99513006,0.0048699668,0.48010904,0.25959161,207.66011,0.89526701,0.018693844,2.6317225,1.6948619,0.35982341,192.375
mol1234,ON=Cc1ccc(C)cc1,126,7,0.42857143,0.75,4,2.4925668,6.2827125,127,10,6,19,28.181297,1.4832262,9,3,0.15789473,6,19,1,4,0.21052632,12,0,5.7811785,4.8867512,3.0682411,2.6100423,0,135.166,10,0,0,8,0,0,0,1,1,0,0,10,7.3973413,5.6902347,4.8256984,3.6185918,0,0.72192812,4.321928,44,2.1773739,0.72625756,-0.72625756,0.33956668,0.36616713,12.796158,38.072845,0,0,10.324173,0,0,20.956217,51.228157,10.885262,0,0,11.166143,0,0.86173546,0.60629487,0.071840823,0.13826457,0.39370513,0.066423744,133.93864,94.235779,11.166143,21.490316,61.193176,10.324173,0.727,-0.72600001,0.727,-0.72600001,0.33975241,0.36639118,0.86173546,0.60629487,0.071840823,0.13826457,0.39370513,0.066423744,133.93864,94.235779,11.166143,21.490316,61.193176,10.324173,0.33975241,0.36639118,8.1000004,4,2.6508875,5.5951948,2.6337521,1.6774408,1.4736356,21.983137,9.8388634,4.1079516,2,0,0,1,8,10.885262,0,0,0,117.35902,0,16.965525,1.80312,0,0,42.818459,0,6.37115,19.399862,0,70.572739,0,33.326015,4.1401801,0,19.399862,25.604103,6.37115,0,70.572739,0,50.540371,32.59,0.69468254,155.42896,194.57233,2.3770001,0.98646897,-72.590004,-327.40546,17.14102,-9.0306902,9.0306902,-0.17329,22.570753,1.5388002,0.14585124,19.410126,0.00018789407,-2.2754407,0.31596977,1.3941174,0.097819753,-0.088448524,19.264275,0.70113409,-72.780754,-326.16852,7.5533299,-9.0672903,9.0672903,-0.37178999,0.12818047,910.19977,2.5949838,0.94940299,-66.808205,-317.53995,21.15152,-9.1878204,9.1878204,-0.35679999,335.99725,196.77148,139.22575,276.3735,59.623745,143.05287,101.0779,57.545723,41.974968,0.58563423,0.41436577,0.8225469,0.17745309,0.42575607,0.30082956,169.5065,0.92867672,0.01167621,2.6790018,1.2494986,0.28948358,145.54688
mol1235,Brc1ccc2oc3CCC(C)(c4cc(oc4c3c2c1)C)c1ccccc1,126.5,11,0.45454547,0.83333331,6,3.1474874,9.1442003,1439,51,20,45,60.38084,1.3417965,19,3,0.06122449,21,49,0,3,0.06122449,28,0,16.390823,13.610366,9.7316513,7.9331746,0,407.30698,26,0,1,23,0,0,0,0,2,0,0,30,17.88854,15.474327,12.559499,10.349155,0,0.43230852,5.9068904,152,1.4649168,1.5107812,-1.5107812,0.094679266,0.30417407,58.02446,40.597015,33.834076,0,0,0,0,78.677147,123.64705,0,0,0,0,5.0075121,0.98526281,0.61018091,0.014737198,0.014737198,0.38981906,0,334.77975,207.33171,5.0075121,5.0075121,132.45555,0,1.51,-1.51,1.51,-1.51,0.094701983,0.30463576,0.98526281,0.61018091,0.014737198,0.014737198,0.38981906,0,334.77975,207.33171,5.0075121,5.0075121,132.45555,0,0.094701983,0.30463576,18.055555,6.8052931,2.9512141,14.287813,5.3314667,2.2955258,2.9298077,57.803066,25.892933,10.745372,0,0,0,0,20,0,0,0,0,287.42157,38.841591,0,7.08919,0,0,0,0,17.268791,37.883099,0,177.88733,18.868406,112.60612,10.8294,19.014692,0,0,17.268791,19.098675,196.52547,0,112.60612,26.280001,0.80898064,339.78726,503.48175,7.0339999,2.3681917,-182.02136,-1401.6915,45.579762,-8.29391,8.29391,-0.50080001,58.766315,8.1060209,-2.9617589,43.474968,0.044669889,-3.2152922,0.53341234,7.1608748,0.18949299,-0.55363244,46.436729,1.9650685,-182.09161,-1391.8988,16.12821,-8.4549103,8.4549103,-0.65135998,0.66287643,7339.439,4.2449298,1.8302516,-171.56865,-1382.5012,25.808781,-8.3866396,8.3866396,-0.57283002,606.84668,341.97781,264.86887,595.302,11.54467,516.38647,399.952,77.10894,116.4345,0.56353247,0.43646753,0.98097599,0.019024031,0.85093403,0.65906596,375.30408,1.1412157,0.12606321,3.3929482,2.0127566,1.2046791,356.90625
mol1236,OC1(CCCCC1)C1(O)CCCCC1,126.5,7,0.42857143,0.75,4,2.4861236,7.3376312,273,23,0,36,42.990253,1.1941737,22,3,0.081081077,0,37,0,3,0.081081077,37,0,8.9654951,8.0710678,6.1114273,5.6642137,0,198.306,14,0,0,12,0,0,0,0,2,0,0,15,10.071068,8.0710678,6.6642137,5.6642137,0,0.61744827,4.9068904,74,2.0865726,1.1638381,-1.1638381,0.18068117,0.33143196,85.307716,0,0,0,20.648346,0,0,34.805252,52.207878,0,0,0,0,15.535081,0.82646197,0.49182785,0.074507251,0.17353804,0.50817215,0.0990308,172.32085,102.54821,15.535081,36.183426,105.95606,20.648346,1.166,-1.1619999,1.166,-1.1619999,0.18010291,0.33218589,0.82646197,0.49182785,0.074507251,0.17353804,0.50817215,0.0990308,172.32085,102.54821,15.535081,36.183426,105.95606,20.648346,0.18010291,0.33218589,10.515555,3.8677685,1.8834721,10.515555,3.8677685,1.8834721,2.9051239,37.393448,24.050554,5.6379304,2,0,0,2,12,0,0,0,0,158.08495,0,27.133842,2.3768001,50.770454,0,0,0,0,0,0,0,188.68405,0,5.6069598,0,50.770454,0,0,0,188.68405,0,0,40.459999,0.66927779,208.50427,296.29849,2.9920001,0.6428476,-107.66267,-721.42804,-144.39207,-10.10874,10.10874,3.2095799,33.663662,4.7809577,-0.16841742,22.657795,0,1.5279227,0.31390524,4.7183647,0.38101539,1.1926383,22.826212,0.24913651,-108.07582,-708.10986,-111.0748,-10.37819,10.37819,2.89642,0.28683507,1386.3979,2.6440887,0.36746427,-101.91817,-709.65057,-125.53018,-10.4455,10.4455,2.70661,398.88983,325.70337,73.186462,352.72006,46.169769,379.77014,85.042671,252.51691,294.72745,0.81652462,0.18347538,0.88425434,0.11574567,0.95206773,0.21319839,238.91574,0.91629368,0.20444997,2.5634518,1.2168965,1.159094,216.42188
mol1238,O=[N+]([O-])c1ccc(OC(CCCCCCCCCCCC)C(=O)NN)cc1,126.5,19,0.47368422,0.89999998,10,3.9933643,9.1666393,2484,33,6,60,88.754982,1.4792497,33,18,0.30000001,6,60,2,18,0.30000001,52,0,16.322483,13.164926,9.9967785,8.2253971,1,379.50101,27,0,0,20,0,0,0,3,4,0,0,27,19.907566,13.916003,13.078918,9.0816813,0,0.38094658,5.7548876,118,2.143332,2.3200905,-2.3200905,0.11692828,0.14309844,131.14445,33.813484,22.142954,8.6190128,0,19.649082,0,33.211121,105.76081,0,0,10.389583,51.373325,2.503756,0.79953599,0.485511,0.15352485,0.20046398,0.514489,0.046939146,334.69183,203.23859,64.266663,83.915741,215.36899,19.649082,2.3310001,-2.3169999,2.3310001,-2.3169999,0.11625911,0.14328873,0.79953599,0.485511,0.15352485,0.20046398,0.514489,0.046939146,334.69183,203.23859,64.266663,83.915741,215.36899,19.649082,0.11625911,0.14328873,25.037037,15.869141,11.555555,21.200045,13.346565,9.6699619,10.479548,63.71217,38.88583,10.723882,2,0,0,2,18,13.566921,0,0,9.4210396,279.02243,64.542404,21.480953,4.6430998,61.662781,12.344399,30.330866,50.935009,0,0,0,70.572739,207.55246,41.326191,10.63035,30.947832,10.999887,68.823235,11.712077,35.531414,278.12518,5.2587838,33.326015,110.17,0.70701241,418.60757,536.76709,5.6500001,6.5919409,-213.18311,-1546.7179,-99.51638,-10.14781,10.14781,-1.14556,51.867992,18.787125,0.87374294,43.673595,0.02758169,-4.0464439,1.3604525,4.6139083,0.61529213,-16.594673,42.799854,6.8237829,-213.88226,-1533.4277,-54.290039,-10.02903,10.02903,-1.35799,1.2080643,17282.627,6.748363,6.6055894,-196.78477,-1518.2861,-90.500237,-9.9505301,9.9505301,-1.25468,745.50165,533.68323,211.81844,601.91217,143.58946,1244.0155,490.78329,321.86478,753.23224,0.71587127,0.28412873,0.80739212,0.19260785,1.6686959,0.65832627,455.44418,0.96209401,0.024908189,6.6069984,1.1483805,1.0427382,394.45312
mol1241,P(CCCCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,127,15,0.46666667,0.875,8,3.7950287,9.6982908,3432,45,24,64,74.793282,1.168645,32,11,0.1641791,24,67,0,11,0.1641791,43,0,20.472927,17.789646,14.723383,10.142735,1,454.534,32,0,0,30,0,0,0,0,0,2,0,35,21.848879,20.694178,15.915816,13.765986,0,0.3597711,6.129283,158,1.1895492,1.834332,-1.834332,0.083272003,0.034480136,51.184631,85.307716,0,20.475479,0,0,0,0,315.26318,0,0,0,0,0,1,0.66760373,0,0,0.33239627,0,472.23102,315.26318,0,0,156.96783,0,1.842,-1.834,1.842,-1.834,0.083061889,0.034351144,1,0.66760373,0,0,0.33239627,0,472.23102,315.26318,0,0,156.96783,0,0.083061889,0.034351144,25.103674,14.411157,8.0332413,20.529064,11.704337,6.4928136,7.5087214,81.397377,46.202625,14.800413,0,0,0,0,32,0,0,0,0,449.45358,0,0,6.8126001,1.4256408,0,0,32.07848,0,0,0,352.86368,75.473625,47.297157,14.6346,0,0,0,0,1.4256408,428.33731,32.07848,47.297157,27.18,0.67034155,472.23102,678.06323,7.1799998,1.9412514,-196.6375,-1725.0355,123.7211,-8.33848,8.33848,0.26194999,86.506706,5.939218,2.2445402,68.63018,0.018334426,1.1770861,-0.4828026,8.0787077,0.24488153,4.3230691,66.385643,2.2068379,-199.54942,-1696.8024,31.635361,-9.11376,9.11376,0.02737,0.10519253,15593.192,5.8571229,1.1316829,-185.95241,-1664.0447,95.708679,-8.70926,8.70926,0.082510002,831.85297,524.68695,307.16599,831.85297,0,966.47339,563.34247,217.52098,403.13098,0.63074487,0.36925516,1,0,1.161832,0.67721397,525.17029,0.92323387,0.11499962,5.3486056,1.8876711,1.8137975,492.32812
mol1246,O=C(Nc1ccc(OC)cc1)C(=O)C,127,9,0.44444445,0.80000001,5,2.9415152,7.2721734,337,17,6,25,40.068489,1.6027396,11,6,0.23999999,6,25,2,6,0.23999999,17,0,8.0341463,6.309401,4.0919881,2.5713673,1,193.202,14,0,0,10,0,0,0,1,3,0,0,14,10.552042,7.1378284,6.630229,3.5436769,0,0.59167278,4.8073549,64,2.2371747,1.3502688,-1.3502688,0.21586679,0.25766033,63.241043,38.316223,0,8.6190128,8.458519,12.949531,0,49.019615,0,0,0,0,27.133842,2.6406472,0.75671202,0.37453508,0.14152823,0.24328795,0.62546492,0.10175972,159.19589,78.794106,29.774488,51.182541,131.58434,21.408051,1.349,-1.351,1.349,-1.351,0.21571535,0.25758699,0.75671202,0.37453508,0.14152823,0.24328795,0.62546492,0.10175972,159.19589,78.794106,29.774488,51.182541,131.58434,21.408051,0.21571535,0.25758699,12.071428,5.7777777,3.96,8.6939182,4.0449219,2.7124648,2.5118728,28.440723,16.517277,5.2898912,2,0,0,1,6,27.133842,0,0,5.6825762,128.30086,39.069878,0,1.2227,10.999887,28.957146,47.724434,0,0,35.383869,0,70.572739,0,41.326191,5.2304702,47.724434,10.999887,0,5.2434282,20.767498,70.572739,10.946395,68.709885,55.400002,0.75501138,210.37843,255.89282,0.708,1.7860173,-112.71552,-571.89838,-79.7593,-8.5609703,8.5609703,-0.47126999,39.318218,9.7895803,-0.94666356,26.252136,0.00085674878,-3.4694133,0.70783532,1.7295388,0.31353268,0.83827013,27.198799,1.6119113,-113.05475,-567.96429,-77.4748,-8.4960804,8.4960804,-0.45473,0.31986099,2058.7114,3.2643142,1.7313818,-103.94847,-558.1405,-86.802307,-8.5963001,8.5963001,-0.48704001,405.17145,280.64905,124.52242,318.9007,86.270744,378.59555,168.22978,156.12662,210.36577,0.69266737,0.30733263,0.78707594,0.21292405,0.93440825,0.4152064,217.09555,1.0176895,0.010344875,3.5532582,1.202677,0.36140105,189.84375
mol1247,O=[N+]([O-])c1ccc(N)cc1OC,127,6,0.5,1,3,2.3962615,6.8791814,191,16,6,20,36.032188,1.8016095,8,4,0.2,6,20,1,4,0.2,13,0,6.4813595,4.2320509,3.2278366,1.7380339,0,168.15199,12,0,0,7,0,0,0,2,3,0,0,12,9.1378279,4.8533711,5.6470656,2.4663265,0,0.65002245,4.5849624,56,2.540113,1.205418,-1.205418,0.24951379,0.28354377,43.952114,29.62035,17.238026,8.458519,0,0,6.6995511,24.509808,0,0,0,0,33.931049,9.1548758,0.71315831,0.38945645,0.24824187,0.28684169,0.61054355,0.038599826,123.77882,67.595734,43.085922,49.785477,105.96856,6.6995511,1.2079999,-1.205,1.2079999,-1.205,0.24917218,0.28381744,0.71315831,0.38945645,0.24824187,0.28684169,0.61054355,0.038599826,123.77882,67.595734,43.085922,49.785477,105.96856,6.6995511,0.24917218,0.28381744,10.083333,4.296875,2.4930749,7.3753104,3.043287,1.721254,1.8704321,22.260344,11.257656,4.2028165,0,0,0,1,5,0,0,0,17.742489,87.111946,58.292427,0,1.1856,43.897076,7.0856161,0,50.935009,0,35.383869,0,52.929554,0,10.756924,4.4060798,7.0856161,10.999887,50.935009,5.2434282,5.513495,85.826744,0,35.383869,81.07,0.83024126,173.56429,202.53391,1.16,8.1377773,-103.12124,-489.54321,-12.60436,-9.1548996,9.1548996,-0.51024997,53.51358,12.510535,2.0691211,24.798227,0.052674182,-7.5663319,0.61771619,1.6436582,0.11635831,13.890769,22.729105,6.755012,-103.4289,-486.82291,-3.3461001,-9.4449396,9.4449396,-0.71675998,1.438987,995.73999,2.4334474,6.9604311,-93.450081,-474.72754,-24.66857,-9.3381901,9.3381901,-0.63902003,349.01828,221.70367,127.3146,247.40167,101.6166,267.81805,153.41409,94.389084,114.40395,0.63522083,0.36477917,0.7088502,0.2911498,0.76734674,0.43955889,181.27809,1.1010567,0.044124823,2.0627377,1.8264774,0.4332968,152.71875
mol1249,O=[N+]([O-])CC(Nc1ccccc1)c1cccc(c1)C(Nc1ccccc1)C[N+](=O)[O-],127,14,0.5,1,7,3.5580828,9.5512085,2545,41,18,52,84.20787,1.6193821,22,10,0.18518518,18,54,2,10,0.18518518,34,0,16.179237,12.651818,9.4766836,7.036581,0,406.44199,30,0,0,22,0,0,0,4,4,0,0,32,21.346724,14.77781,14.50804,9.7491493,0,0.37005648,6,148,1.6220342,2.4217083,-2.4217083,0.092911929,0.11367717,21.45517,68.246178,40.591492,0,26.384649,0,0,53.436695,122.54904,0,0,0,68.13588,0,0.76416981,0.60908723,0.17000008,0.23583019,0.39091277,0.065830112,306.27856,244.12161,68.13588,94.520531,156.67749,26.384649,2.424,-2.421,2.424,-2.421,0.092821784,0.11358943,0.76416981,0.60908723,0.17000008,0.23583019,0.39091277,0.065830112,306.27856,244.12161,68.13588,94.520531,156.67749,26.384649,0.092821784,0.11358943,24.638672,12.888889,8.4672003,17.783625,9.1902103,5.9854116,5.4478416,60.997444,27.882553,11.32976,0,0,0,2,22,0,0,0,11.365152,287.79019,81.2612,0,4.7374001,0,50.192734,0,138.74918,6.37115,0,0,247.00458,7.9639373,5.513495,11.59982,14.171232,0,101.87002,14.335087,41.534996,247.00458,36.879158,0,115.7,0.75699824,400.7991,536.91272,4.849,6.7998414,-226.43631,-1773.7738,83.111992,-8.5056601,8.5056601,-0.60894001,90.386116,18.163963,-6.7942452,54.517998,0.084480919,-13.433968,0.41931838,6.5069017,1.3375595,10.69345,61.312244,6.6999588,-226.87695,-1752.8777,125.33556,-8.7103996,8.7103996,-0.91376001,1.7997413,8432.7422,4.554966,7.0998807,-206.51973,-1739.3997,63.216068,-8.8584995,8.8584995,-0.69483,690.64142,342.25034,348.39111,534.99426,155.64716,829.61481,843.4549,6.1407957,13.840116,0.49555427,0.50444573,0.77463394,0.22536607,1.2012236,1.2212631,433.25238,1.0506195,0.16074328,4.0313325,1.9835041,1.6162742,386.85938
mol1251,Clc1ccc2oc3CCC(C)(c4cc(oc4c3c2c1)C)c1ccccc1,127.5,11,0.45454547,0.83333331,6,3.1474874,9.1442003,1439,51,20,45,60.38084,1.3417965,19,3,0.06122449,21,49,0,3,0.06122449,28,0,15.560756,13.610366,9.316618,7.9331746,0,362.85599,26,0,0,23,1,0,0,0,2,0,0,30,17.88854,15.474327,12.559499,10.349155,0,0.43230852,5.9068904,152,1.4649168,1.5349585,-1.5349585,0.093188047,0.29938295,60.292,40.597015,33.834076,0,0,0,0,78.677147,109.60414,0,0,0,0,5.0075121,0.98473376,0.58927375,0.015266252,0.015266252,0.41072625,0,323.00439,193.2888,5.0075121,5.0075121,134.72308,0,1.533,-1.535,1.533,-1.535,0.09328115,0.29967427,0.98473376,0.58927375,0.015266252,0.015266252,0.41072625,0,323.00439,193.2888,5.0075121,5.0075121,134.72308,0,0.09328115,0.29967427,18.055555,6.8052931,2.9512141,13.703912,5.1040049,2.1946304,2.6901858,56.933067,25.022932,10.495637,0,0,0,0,20,0,0,0,0,275.64618,38.841591,0,6.9330902,0,0,0,0,17.268791,37.883099,0,178.33284,18.868406,105.80067,10.522,19.014692,0,0,17.268791,19.544178,196.52547,0,105.80067,26.280001,0.73984277,328.0119,490.45013,6.8280001,2.2029636,-182.91,-1405.2261,33.80164,-8.2756205,8.2756205,-0.48708001,58.365696,8.0696602,-3.206974,43.173561,0.044308189,-3.1809714,0.5131346,7.1236572,0.19785948,-0.55862761,46.380535,2.387728,-182.3945,-1393.4678,5.73312,-8.4791803,8.4791803,-0.69858003,0.69580048,5813.5781,4.0027146,1.5954914,-169.97987,-1383.4792,11.76266,-8.3599596,8.3599596,-0.53452998,594.63953,348.43936,246.20016,583.09485,11.54467,534.15753,377.91727,102.23919,156.24026,0.58596736,0.41403264,0.98058546,0.019414568,0.89828795,0.63554007,365.58728,1.0540479,0.1245888,3.3908296,2.0108757,1.1968658,344.25
mol1256,O=C1OC(OC(=O)C1=NNc1ccc(OC)cc1)(C)C,127.5,12,0.5,1,6,3.3278008,8.3121805,894,29,6,34,57.95541,1.7045709,14,6,0.17142858,6,35,3,7,0.2,26,0,11.297856,8.3094015,5.8556981,3.3213673,0,278.26401,20,0,0,13,0,0,0,2,5,0,0,21,14.750712,9.2151785,9.4098158,4.2996597,0,0.48464775,5.3923173,102,1.7712455,1.9408212,-1.9408212,0.16586542,0.17925976,57.289524,38.316223,0,9.7275572,6.6995511,0,29.416998,86.514969,0,0,13.296394,0,32.141354,2.503756,0.74353015,0.48732653,0.12556837,0.25646988,0.51267344,0.13090149,205.14467,134.45648,34.645111,70.761658,141.44986,36.11655,1.9400001,-1.941,1.9400001,-1.941,0.16597939,0.17928903,0.74353015,0.48732653,0.12556837,0.25646988,0.51267344,0.13090149,205.14467,134.45648,34.645111,70.761658,141.44986,36.11655,0.16597939,0.17928903,16.371881,6.8400002,4.4963264,12.461854,5.1256113,3.3309107,3.1937311,38.425102,23.628899,7.0210443,3,0,0,1,8,36.554882,0,0,9.4210396,158.81786,58.785889,0,1.2992001,10.999887,36.135906,69.724205,0,0,52.046875,0,70.572739,0,74.652206,7.0314698,69.724205,27.662895,0,5.2434282,20.644976,70.572739,18.247675,102.0359,86.220001,0.80598551,275.90634,345.24689,2.5680001,4.8560047,-167.88751,-1018.335,-125.45038,-8.9512901,8.9512901,-0.99103999,69.203568,23.963419,-2.267637,34.878471,0.061867118,0.055986091,0.19548462,2.1930666,1.3363528,7.9112597,37.146107,4.5989442,-168.42781,-1011.035,-131.38657,-8.8578501,8.8578501,-0.99729002,0.56625134,4175.3843,3.8736441,4.5908828,-153.8372,-995.76794,-137.1171,-9.0048103,9.0048103,-1.1474299,507.61667,313.48083,194.13585,382.34244,125.27425,608.15283,376.81769,119.34497,231.33511,0.61755425,0.38244578,0.7532109,0.24678908,1.1980551,0.74232727,287.19559,1.119845,0.05296861,4.1097999,1.2822316,0.9458667,248.48438
mol1257,S(CC)C(SCC)C(O)C(O)C(O)C(O)CO,127.5,9,0.44444445,0.80000001,5,2.9676793,7.8939838,546,24,0,39,61.194271,1.5690838,22,16,0.42105263,0,38,0,16,0.42105263,38,0,11.693629,7.0080719,7.651083,3.1557951,0,286.41299,17,0,0,10,0,0,0,0,5,0,2,16,13.422285,7.0080719,7.9887996,3.1557951,0,0.50210387,5,72,4.4567809,2.3562171,-2.3562171,0.089127354,0.166528,42.653858,47.416069,19.619715,0,51.620865,0,0,21.35475,37.495354,39.521236,0,0,0,38.8377,0.69697607,0.45963168,0.13010103,0.30302393,0.54036832,0.17292289,208.06099,137.20905,38.8377,90.458565,161.3105,51.620865,2.355,-2.355,2.355,-2.355,0.089171976,0.16645436,0.69697607,0.45963168,0.13010103,0.30302393,0.54036832,0.17292289,208.06099,137.20905,38.8377,90.458565,161.3105,51.620865,0.089171976,0.16645436,17,9,5.4444447,20.320312,10.88,6.640625,13.004999,42.079445,28.610554,7.0109439,5,0,0,5,12,0,0,0,0,195.96046,0,67.834602,-1.2014,126.92613,0,27.015711,55.393387,0,0,0,0,0,131.09111,7.1167002,0,126.92613,0,27.015711,0,0,55.393387,131.09111,101.15,0.82882595,298.51956,345.5647,-0.36399999,2.3612108,-155.09702,-1010.3568,-260.78503,-8.0704498,8.0704498,0.47240001,48.988541,12.262917,6.7764053,23.518133,0,-4.8165812,-0.275098,4.8747897,1.0490241,8.6078014,16.741728,3.6139743,-158.76041,-990.56921,-237.9502,-9.1170101,9.1170101,1.28641,0.58429211,3164.1602,3.3237846,4.5998435,-145.92638,-980.08148,-210.12515,-8.4099598,8.4099598,-0.069339998,501.1384,344.73645,156.40196,333.3606,167.7778,811.85437,368.32663,188.33449,443.52771,0.68790668,0.31209335,0.66520667,0.33479336,1.6200202,0.73497981,316.77682,1.0810587,0.099054873,3.143481,1.8009458,0.98934728,264.9375
mol1260,N(Nc1ccccc1)=C(C=Cc1ccc(N(C)C)cc1)c1ccccc1,127.5,14,0.5,1,7,3.5974207,9.1044006,1888,35,18,49,62.282043,1.2710621,23,8,0.15686275,18,51,2,10,0.19607843,31,0,15.132031,13.737604,8.6186657,6.8034182,0,341.45798,26,0,0,23,0,0,0,3,0,0,0,28,18.192024,16.20046,12.720346,9.9158163,0,0.41210872,5.8073549,128,1.4402364,1.5332084,-1.5332084,0.10100119,0.18277305,41.199959,74.945724,0,8.6190128,0,0,0,109.96043,134.80394,0,13.296394,0,0,0,1,0.67409509,0,0,0.32590491,0,382.82547,258.06076,0,0,124.7647,0,1.53,-1.533,1.53,-1.533,0.10130719,0.18264841,1,0.67409509,0,0,0.32590491,0,382.82547,258.06076,0,0,124.7647,0,0.10130719,0.18264841,20.727041,11.111111,6.8429751,14.390652,7.5919299,4.6222734,4.2020316,59.116238,27.78376,10.836555,1,0,0,1,20,9.4210396,0,0,9.4210396,325.15192,20.098654,0,5.2821999,3.1243138,20.644976,0,0,6.37115,82.457382,0,264.64777,17.643185,5.513495,11.28467,0,16.663008,3.1243138,6.37115,23.401724,264.64777,20.399931,65.794373,27.629999,0.6593231,382.82547,517.89172,6.0780001,4.3488503,-168.20581,-1272.7766,144.8183,-7.9512601,7.9512601,-0.15350001,105.7179,17.573101,0.16574378,65.372841,0.059369989,-2.3649974,1.5315773,5.2218761,0.21348923,15.959139,65.2071,3.7098105,-168.43056,-1263.0486,139.50293,-8.3041096,8.3041096,-0.13263001,0.23650828,7435.7808,4.6665363,3.8705471,-154.51727,-1247.4036,130.4608,-8.2526302,8.2526302,-0.43367001,666.22504,380.28741,285.93762,666.22504,0,581.83972,438.34235,94.349792,143.49738,0.57080925,0.42919075,1,0,0.87333816,0.65794939,406.67499,0.9292559,0.01999501,4.2478881,2.8516645,0.60066712,367.45312
mol1261,S=C(N)C(=C1OC(=NN1)c1ccccc1O)C(=O)OCC,127.5,11,0.45454547,0.83333331,6,3.1935017,8.49543,945,31,6,34,64.007416,1.8825711,13,8,0.22857143,6,35,4,9,0.25714287,25,0,11.937775,7.5165076,6.4614968,3.534457,0,307.32999,21,0,0,13,0,0,0,3,4,0,1,22,15.405413,8.5769854,10.040913,4.6902699,0,0.46827638,5.4594316,104,1.9615226,2.1141243,-2.1141243,0.14093511,0.16986164,12.796158,53.419209,48.622536,34.518074,10.324173,14.708499,0,51.933098,24.509808,0,13.296394,0,16.070677,16.922417,0.80470663,0.41307202,0.1110426,0.19529335,0.58692795,0.084250756,239.09528,122.73239,32.993092,58.025764,174.38866,25.032671,2.1129999,-2.1129999,2.1129999,-2.1129999,0.14103171,0.16990061,0.80470663,0.41307202,0.1110426,0.19529335,0.58692795,0.084250756,239.09528,122.73239,32.993092,58.025764,174.38866,25.032671,0.14103171,0.16990061,17.355371,8.0222225,4.260355,13.965572,6.3802977,3.3580375,4.243072,40.95631,20.141691,7.869206,4,0,0,3,8,54.372471,0,0,27.163528,119.11798,62.749207,13.566921,0.50639999,76.170639,13.273414,45.861992,20.926258,3.185575,24.663183,0,70.572739,0,83.761475,7.9309902,45.861992,42.048233,17.888229,16.429178,32.897186,70.572739,34.199673,78.518044,138.25999,0.84141898,297.12103,365.25201,1.679,6.0404811,-170.74461,-1073.1771,-40.243279,-8.4629297,8.4629297,-0.70304,65.48661,19.868437,3.4416316,31.44187,0.027924426,-7.6367702,0.23139113,2.0674219,0.79521841,11.849567,28.000238,4.45298,-172.74405,-1072.1572,-80.50724,-8.9798002,8.9798002,-0.67238998,0.15945235,4292.7466,3.7373619,5.591548,-155.47519,-1047.4423,-49.110512,-8.7295504,8.7295504,-0.89399999,546.29822,380.6199,165.67831,465.64008,80.658142,804.24982,350.07828,214.94157,454.17154,0.69672549,0.30327451,0.85235512,0.14764489,1.472181,0.64081901,313.90659,1.1544943,0.05407542,3.7718687,1.8754146,0.87711495,266.20312
mol1262,O(Cc1ccccc1)c1ccc(OCc2ccccc2)cc1,127.8,15,0.46666667,0.875,8,3.6693349,8.5562162,1331,27,18,40,49.379913,1.2344978,18,6,0.14285715,18,42,0,6,0.14285715,24,0,12.313614,11.497117,7.3354397,6.3498411,0,290.362,22,0,0,20,0,0,0,0,2,0,0,24,15.037323,13.62311,10.898979,9.0824833,0,0.46637034,5.5849624,108,1.2564821,1.4346732,-1.4346732,0.055236332,0.23706228,0,123.59657,0,0,0,0,0,53.436695,122.54904,0,0,0,0,5.0075121,0.98355985,0.59421962,0.016440183,0.016440183,0.40578038,0,299.58231,180.99324,5.0075121,5.0075121,123.59657,0,1.436,-1.4299999,1.436,-1.4299999,0.055013929,0.23776224,0.98355985,0.59421962,0.016440183,0.016440183,0.40578038,0,299.58231,180.99324,5.0075121,5.0075121,123.59657,0,0.055013929,0.23776224,16.84375,9.333333,5.8641977,11.884593,6.4662209,4.0091414,3.4931092,48.806274,23.509726,9.0237226,0,0,0,0,18,0,0,0,0,269.85297,21.924551,0,5.3773999,21.999775,0,0,0,6.37115,0,0,247.00458,0,52.339375,8.8400002,0,21.999775,0,16.858006,0,288.85709,0,0,18.459999,0.67683631,304.58981,428.99884,5.3940001,2.152261,-149.4933,-971.79456,6.75599,-8.5316095,8.5316095,0.24552999,69.920883,12.764215,-0.065902501,51.258541,0.017682299,-1.5403529,0.486321,4.3563881,0.099557713,1.0377361,51.324444,1.8986208,-149.77951,-966.13849,2.2302999,-8.4036398,8.4036398,0.12419,0.61882764,7438.54,5.0614386,1.918239,-140.16473,-955.55432,8.2881899,-8.6771402,8.6771402,0.15341,595.32281,343.20963,252.11317,587.68683,7.6359992,492.84903,360.52185,91.096443,132.32718,0.57651013,0.42348987,0.98717332,0.012826654,0.82786852,0.60559052,338.19513,0.97488028,0.033692349,5.1990361,1.1487663,0.95430779,297.84375
mol1264,O=C1c2cccc(OCC)c2C1=O,128,7,0.42857143,0.75,4,2.525754,7.1039762,236,18,6,21,30.264498,1.4411665,8,3,0.13636364,6,22,2,3,0.13636364,14,0,7.1639023,5.9391575,4.1021714,3.2011237,1,176.17099,13,0,0,10,0,0,0,0,3,0,0,14,9.4222851,6.7151785,6.2532187,4.1902699,0,0.64772749,4.8073549,68,2.0098205,1.0910497,-1.0910497,0.2163858,0.31550676,15.004698,46.945282,0,0,16.917038,0,0,43.257484,12.254904,0,0,0,27.133842,2.503756,0.7161597,0.51915342,0.18069832,0.2838403,0.48084658,0.10314198,117.46237,85.149986,29.637598,46.554638,78.86702,16.917038,1.089,-1.091,1.089,-1.091,0.21671258,0.31530705,0.7161597,0.51915342,0.18069832,0.2838403,0.48084658,0.10314198,117.46237,85.149986,29.637598,46.554638,78.86702,16.917038,0.21671258,0.31530705,9.5510206,3.6300001,1.4268727,6.6865039,2.4570539,0.93830287,1.2637769,25.340343,12.577656,4.739059,2,0,0,0,7,27.133842,0,0,0,103.30949,27.879314,0,1.4643,10.999887,11.375222,0,20.926258,54.095581,0,0,52.929554,0,38.569443,4.6272001,47.724434,10.999887,0,11.614578,0,52.929554,32.301479,33.326015,43.369999,0.78052056,164.017,225.70961,1.301,6.2685623,-101.84624,-493.07047,-24.938589,-9.7258301,9.7258301,-0.78013998,67.583588,51.978443,1.7082021,21.175955,9.6709169e-05,-3.2012734,-7.6527386,4.9038239,0.076582491,-2.82199,19.467752,5.7753291,-102.1712,-491.63531,-53.993069,-9.5405502,9.5405502,-0.82589,1.0996397,1229.3516,2.641623,5.4303398,-94.82692,-482.59732,-44.447498,-9.70469,9.70469,-0.77525002,369.09625,213.06078,156.03549,255.58731,113.50895,232.02318,170.23471,57.025284,61.788464,0.57724988,0.42275012,0.69246787,0.3075321,0.62862509,0.46122038,189.64342,1.0439763,0.022469506,2.5867293,1.5416366,0.38774639,168.75
mol1265,O=C1N(CCOCC(=O)O)C(=O)c2ccccc21,128,10,0.5,1,5,3.1492574,8.0110064,654,26,6,29,48.198509,1.6620176,11,6,0.2,6,30,3,6,0.2,21,0,9.4581413,6.9307213,5.3576746,3.1809037,0,249.222,18,0,0,12,0,0,0,1,5,0,0,19,13.120955,7.8364987,8.6090612,4.2247448,0,0.52150291,5.2479277,90,1.8161087,1.9860212,-1.9860212,0.14377931,0.18531342,0,75.214554,14.951293,0,10.324173,40.607563,0,24.509808,24.509808,0,0,0,40.700764,10.271297,0.5773192,0.41474959,0.21142401,0.42268077,0.58525038,0.21125676,139.18547,99.991676,50.972057,101.90379,141.09758,50.931732,1.988,-1.988,1.988,-1.988,0.14386319,0.18511066,0.5773192,0.41474959,0.21142401,0.42268077,0.58525038,0.21125676,139.18547,99.991676,50.972057,101.90379,141.09758,50.931732,0.14386319,0.18511066,14.409972,6.43787,3.3217993,10.610369,4.6472721,2.3628297,2.739404,33.564724,18.795277,6.2397056,5,0,0,2,9,29.637598,0,0,0,132.06752,40.607563,27.133842,0.3838,0,21.387344,34.862103,85.677322,54.095581,0,0,70.572739,0,0,6.0263801,82.58654,3.1243138,25.385227,6.37115,0,70.572739,78.55513,0,83.910004,0.8247689,241.08926,302.17191,0.49399999,8.2166901,-151.60046,-832.26447,-146.48824,-10.51131,10.51131,-1.2559299,34.025982,16.406816,1.6099548,21.857731,0.03004496,-8.5912066,-0.23009078,1.7612936,0.43448079,-5.7998142,20.247776,7.9919367,-152.10663,-829.98981,-165.92728,-10.35759,10.35759,-1.26579,1.2813083,3663.6506,3.8341036,7.6509762,-139.7048,-814.38202,-165.94911,-10.23026,10.23026,-1.29184,460.49918,264.79309,195.7061,266.46667,194.0325,526.40863,389.06372,69.086983,137.34492,0.57501316,0.42498687,0.57864743,0.42135257,1.1431261,0.84487385,255.07849,1.1404409,0.058306068,3.7002103,1.1739774,0.89347684,218.53125
mol1266,BrC(C)C(Br)c1[nH0][nH0](c2ccccc2)c(O)[nH0]1,128,9,0.44444445,0.80000001,5,2.9504313,7.8741994,521,24,11,28,51.743553,1.8479841,11,5,0.1724138,11,29,0,5,0.1724138,18,0,12.258228,6.5414519,6.9194698,3.1100423,1,361.03699,17,0,2,11,0,0,0,3,1,0,0,18,12.413849,7.4222851,8.0922241,4.0605135,0,0.54234898,5.1699252,86,1.9297429,1.3266472,-1.3266472,0.20277426,0.24809918,17.061544,32.291866,0,11.190562,10.324173,17.440542,0,24.509808,142.76208,9.4210396,5.6825762,0,0,7.7675405,0.87239349,0.68285817,0.027895464,0.12760651,0.3171418,0.099711046,242.91948,190.14305,7.7675405,35.532257,88.308693,27.764715,1.326,-1.327,1.326,-1.327,0.20286576,0.24792765,0.87239349,0.68285817,0.027895464,0.12760651,0.3171418,0.099711046,242.91948,190.14305,7.7675405,35.532257,88.308693,27.764715,0.20286576,0.24792765,13.432098,5.7600002,3.0625,13.453897,5.769959,3.0680525,4.5663786,36.896725,17.905277,7.3358297,3,0,0,1,10,15.103616,0,0,0,200.20503,35.330658,13.566921,3.2878001,25.385227,35.225109,4.2803254,0,2.3279202,0,0,90.972672,4.2803254,129.61998,7.31918,0,60.610332,0,15.274344,2.7567475,88.215919,0,125.2342,50.939999,1.0630875,278.45175,339.61172,2.7939999,2.290215,-138.97769,-785.06207,77.137589,-9.2290001,9.2290001,-0.47589999,31.362558,7.6829205,-3.7035594,22.211975,0.00037710473,-1.7873366,1.2670949,2.4084291,0.52419734,-2.2082376,25.915535,2.7962759,-138.78517,-782.36481,20.851089,-9.2639904,9.2639904,-0.60882998,0.16487427,4129.2104,3.381876,3.0150099,-128.32143,-768.89337,32.24118,-9.4325504,9.4325504,-1.0392801,489.42175,205.43066,283.99109,433.91965,55.502113,272.40106,376.85617,78.560425,104.45512,0.4197416,0.58025843,0.88659656,0.11340345,0.55657732,0.7700029,284.27811,1.3892717,0.057327714,3.3139391,1.4672542,0.79346329,259.875
mol1268,O=C1OC(OC(=O)c2ccccc2)c2ccccc21,128,10,0.5,1,5,3.0833459,8.1927853,713,28,12,29,41.058807,1.415821,10,3,0.096774191,12,31,2,3,0.096774191,17,0,9.906496,8.2735023,5.81461,4.5267091,0,254.241,19,0,0,15,0,0,0,0,4,0,0,21,13.242276,9.828063,9.2540197,6.4663267,0,0.51875818,5.3923173,100,1.5705568,1.5758365,-1.5758365,0.18830326,0.17524435,4.4170794,44.8624,0,0,11.154908,29.416998,0,36.764713,73.529427,0,0,0,32.141354,0,0.68696785,0.61318785,0.13836922,0.31303215,0.38681215,0.17466293,159.57361,142.43549,32.141354,72.713264,89.851387,40.571907,1.58,-1.575,1.58,-1.575,0.18797468,0.1752381,0.68696785,0.61318785,0.13836922,0.31303215,0.38681215,0.17466293,159.57361,142.43549,32.141354,72.713264,89.851387,40.571907,0.18797468,0.1752381,13.959184,6.1854935,3.0295858,9.5810661,4.1478877,1.9947944,2.0916414,36.275928,16.680071,6.9296966,2,0,0,0,13,27.133842,0,0,0,163.61057,34.424511,0,2.8081,0,15.490929,21.999775,0,57.281158,0,0,158.78867,8.5265026,0,6.6567001,69.724205,0,0,18.083227,0,158.78867,15.490929,0,52.599998,0.77769589,232.28688,326.91571,3.4200001,5.0733037,-144.77547,-853.05487,-90.653152,-10.17082,10.17082,-0.74198997,50.754459,14.158622,-1.9018557,32.895496,0.0041709472,-2.0157974,0.24119771,2.7286196,0.29950991,0.72635323,34.797352,4.8389983,-145.11064,-847.79926,-97.17247,-9.8477001,9.8477001,-0.83442003,0.66302133,2939.4434,3.4002414,4.4971013,-134.63969,-837.2486,-97.833778,-10.192,10.192,-0.77613002,465.35794,237.71278,227.64514,360.83789,104.52005,375.58621,358.54111,10.067642,17.045101,0.51081711,0.48918292,0.77539861,0.2246014,0.807091,0.77046305,260.05115,1.0819485,0.10306031,3.3798475,1.3949406,1.0850327,234.98438
mol1272,S=C(Nc1ccc(OC)cc1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,128.5,12,0.5,1,6,3.4166992,9.1142988,1682,42,12,55,76.98584,1.3997425,29,14,0.25,12,56,1,14,0.25,43,0,17.544308,14.964102,9.1744194,7.2260675,0,371.54498,26,0,0,22,0,0,0,1,2,0,1,27,19.698307,16.284092,11.929889,8.8433371,0,0.40176207,5.7548876,136,2.0491564,1.6454309,-1.6454309,0.13208497,0.21833368,108.47416,55.305511,40.003525,0,10.324173,0,0,88.830658,112.48607,0,0,0,0.13689101,10.271297,0.95131332,0.49720258,0.024441987,0.048686679,0.50279742,0.024244692,405.09991,211.72491,10.408187,20.732361,214.10736,10.324173,1.648,-1.643,1.648,-1.643,0.13167475,0.21850275,0.95131332,0.49720258,0.024441987,0.048686679,0.50279742,0.024244692,405.09991,211.72491,10.408187,20.732361,214.10736,10.324173,0.13167475,0.21850275,22.29081,8.56633,5.75,18.936296,7.2271461,4.8272057,5.2636681,63.660995,35.419003,11.070564,2,0,0,2,18,31.384512,0,0,5.6825762,313.58572,34.795959,13.566921,5.5553999,36.385113,18.7241,0,0,9.5567245,35.383869,0,105.85911,0,258.39172,11.38245,0,36.385113,0,20.043581,20.767498,105.85911,0.71334887,280.53198,73.580002,0.69039899,425.83228,538.15979,5.7639999,2.927331,-184.62949,-1495.2002,-32.091461,-8.3295002,8.3295002,-0.55101001,118.5463,20.741077,-1.6723319,68.932884,0.017312473,3.5257936,2.1967468,10.614882,0.24211441,16.0434,70.605217,1.8931442,-186.56,-1481.5623,-1.89779,-8.4059401,8.4059401,-0.42243001,0.60998118,7368.6235,4.4533567,4.2818308,-172.9744,-1471.9398,-33.77454,-8.4465399,8.4465399,-0.97468001,675.91125,500.37088,175.54037,655.32446,20.586771,824.61121,288.41284,324.83051,536.19836,0.74029082,0.25970921,0.96954221,0.030457802,1.2199992,0.42670223,426.69882,0.95107907,0.08085604,4.2120061,2.3316376,1.1976922,390.65625
mol1275,s1cccc1C(=O)c1[nH0]oc(c2ccc(C)cc2)c1[S+2]([O-])([O-])c1ccccc1,128.5,11,0.45454547,0.83333331,6,3.2517772,9.369627,1863,46,22,43,72.487358,1.6857525,15,6,0.13043478,22,46,1,6,0.13043478,23,0,16.457899,11.928204,10.796046,6.4373927,0,409.48599,28,0,0,21,0,0,0,1,4,0,2,31,19.725405,14.104083,13.4812,9.1017551,0,0.39893496,5.9541965,152,1.5709885,2.4429154,-2.4429154,0.13803545,0.19084473,43.779892,46.919247,0,19.760618,8.458519,19.342672,4.1846013,22.93228,129.90074,14.230966,0,0,13.566921,37.918884,0.76877373,0.60540891,0.1426218,0.23122625,0.39459112,0.08860445,277.52374,218.54979,51.485802,83.471596,142.44554,31.985792,2.4430001,-2.4419999,2.4430001,-2.4419999,0.13794515,0.19082719,0.76877373,0.60540891,0.1426218,0.23122625,0.39459112,0.08860445,277.52374,218.54979,51.485802,83.471596,142.44554,31.985792,0.13794515,0.19082719,21.240376,9.0133333,4.396462,16.393986,6.8855095,3.3340223,4.0314622,57.069897,28.028105,11.202703,4,0,0,0,19,56.468704,0,0,0,257.81796,36.03175,0,4.7753201,0,73.455894,6.8792672,0,31.162941,12.835588,0,218.52544,0,64.603706,10.63213,81.768028,19.596598,3.1014678,7.3007236,8.6343956,209.89104,5.6876111,71.482971,77.239998,0.81922698,360.99533,499.84436,4.2259998,3.6591718,-206.72575,-1587.3782,37.468121,-9.4974604,9.4974604,-0.87639999,52.204487,11.021391,-6.5974617,30.278151,0.108185,-11.403289,-1.5827092,4.0601649,3.3758502,8.3193035,36.875614,5.1814537,-209.8806,-1565.8175,131.34856,-9.7807903,9.7807903,-1.52508,1.567378,6334.4258,3.9330919,4.2014313,-191.79488,-1541.2432,32.50251,-9.6916103,9.6916103,-1.0218,617.12109,340.16867,276.95239,531.62061,85.500481,831.03204,676.31775,63.216286,154.71434,0.55121869,0.44878128,0.86145264,0.13854733,1.3466274,1.0959239,395.97186,1.1405798,0.072384223,3.6845059,2.4005382,0.99129117,359.01562
mol1277,O=C(Nc1ccc(cc1)CCCCC)c1ccc(C)cc1,128.8,15,0.46666667,0.875,8,3.5900614,8.429306,1132,27,12,44,55.462444,1.2605101,23,9,0.2,12,45,1,9,0.2,32,0,12.855477,11.947229,7.6575189,6.9533944,0,281.39899,21,0,0,19,0,0,0,1,1,0,0,22,15.07914,13.372033,10.185872,8.7920246,0,0.46827638,5.4594316,100,1.6191911,1.3815902,-1.3815902,0.18552555,0.23316868,68.623497,34.123089,0,8.6190128,0,12.949531,0,87.378456,87.378456,0,0,0,13.566921,0.13689101,0.91478455,0.60254246,0.043813523,0.085215472,0.39745754,0.041401953,286.12253,188.46072,13.703812,26.653343,124.31512,12.949531,1.383,-1.381,1.383,-1.381,0.18510485,0.23316437,0.91478455,0.60254246,0.043813523,0.085215472,0.39745754,0.041401953,286.12253,188.46072,13.703812,26.653343,124.31512,12.949531,0.18510485,0.23316437,17.355371,9.2091837,5.9504132,13.012812,6.7974005,4.3392677,4.2120614,50.678238,26.761761,8.8927326,1,0,0,1,17,13.566921,0,0,5.6825762,255.14445,19.649082,0,4.97999,0,23.269535,0,0,33.418941,18.868406,0,141.14548,56.605217,69.408775,8.8803196,23.862217,0,0,9.5567245,20.767498,216.61909,5.2587838,66.652031,29.1,0.65091342,312.77585,432.314,5.256,3.5169311,-142.11678,-956.6593,-21.412991,-8.5296202,8.5296202,-0.30770999,50.337227,6.7439365,-1.3736283,43.70985,0.057058368,-1.14476,0.9215219,4.1452804,1.5023837,-5.2404203,45.083477,3.3353245,-142.43443,-947.85242,-13.45211,-8.7049904,8.7049904,-0.37103,0.47178239,7099.6646,5.0229359,3.3565485,-132.79082,-940.17834,-22.58305,-8.5086803,8.5086803,-0.40733001,600.77173,388.12094,212.65076,568.26166,32.510067,536.77124,293.67068,175.47018,243.10057,0.64603734,0.35396266,0.94588614,0.054113843,0.89346963,0.48882246,347.35638,0.90137815,0.011752921,5.548573,1.3173512,0.60152572,312.1875
mol1278,ON=C(Cc1ccccc1)c1ccc2ccccc2c1,128.8,11,0.45454547,0.83333331,6,3.1977687,8.3401709,842,29,16,35,45.862896,1.3103684,15,4,0.10810811,17,37,1,5,0.13513513,19,0,11.029737,10.13531,6.6067815,6.1831746,0,261.32401,20,0,0,18,0,0,0,1,1,0,0,22,13.786246,12.07914,9.8645048,8.7491493,0,0.49991596,5.4594316,102,1.532884,1.1647012,-1.1647012,0.21174753,0.22812299,17.232086,57.884182,0,0,10.324173,0,0,21.089062,134.80394,10.885262,0,0,11.166143,0,0.91840714,0.67560607,0.042394783,0.081592835,0.3243939,0.039198048,241.89453,177.94441,11.166143,21.490316,85.440445,10.324173,1.166,-1.163,1.166,-1.163,0.21183534,0.22871883,0.91840714,0.67560607,0.042394783,0.081592835,0.3243939,0.039198048,241.89453,177.94441,11.166143,21.490316,85.440445,10.324173,0.21183534,0.22871883,14.917356,7.3198571,3.8144045,10.055938,4.8216658,2.4702575,2.4243186,43.583897,16.398106,8.2177811,2,0,0,1,17,10.885262,0,0,0,214.34459,6.6995511,16.965525,4.2607698,0,2.7567475,25.604103,0,6.37115,38.268269,0,216.86414,0,0,8.3259802,0,19.399862,25.604103,6.37115,5.1459289,230.58662,2.7567475,0,32.59,0.68487698,263.38486,381.56342,5.0139999,0.52622998,-131.65292,-882.0802,66.907784,-8.6868,8.6868,-0.30840999,66.476562,3.0399163,0.94850802,47.174084,0.016489554,-2.1804292,0.4299863,4.7203875,0.14008345,11.095699,46.225574,0.68342298,-131.84695,-874.93896,53.696789,-8.6156397,8.6156397,-0.43158999,0.1407434,2969.1343,3.3707402,0.74441522,-122.15205,-864.32361,70.41407,-8.8629398,8.8629398,-0.49434999,515.60223,290.51877,225.08345,465.29657,50.30563,338.74487,261.77206,65.435303,76.972816,0.56345522,0.43654478,0.90243328,0.097566746,0.6569888,0.50770158,299.45926,0.96335095,0.19231588,3.0132101,1.7912018,1.3214082,271.26562
mol1279,Oc1cc(ccc1OC)CN1CCc2ccccc2C1,129,12,0.5,1,6,3.2967224,8.3142824,875,30,12,39,53.933197,1.3829025,19,5,0.12195122,12,41,0,5,0.12195122,29,0,11.672554,10.369879,6.910707,5.1260443,0,269.34399,20,0,0,17,0,0,0,1,2,0,0,22,13.949383,11.664926,9.7583513,6.8409014,0,0.49991596,5.4594316,104,1.4704738,1.4603198,-1.4603198,0.1488864,0.24464665,98.697723,42.653858,16.917038,0,10.324173,0,0,39.836739,61.274521,0,0,0,0,10.271297,0.92643827,0.39782986,0.036686432,0.073561721,0.60217011,0.036875293,259.37988,111.38255,10.271297,20.595469,168.59279,10.324173,1.4630001,-1.46,1.4630001,-1.46,0.14832535,0.24452055,0.92643827,0.39782986,0.036686432,0.073561721,0.60217011,0.036875293,259.37988,111.38255,10.271297,20.595469,168.59279,10.324173,0.14832535,0.24452055,14.917356,6.8400002,3.6213019,11.588001,5.2373018,2.7436059,3.0344927,45.293068,24.666933,8.0109091,2,0,0,1,15,0,0,0,0,229.65053,19.420795,13.566921,3.4918699,36.385113,3.1243138,0,18.439579,9.5567245,54.252274,0,123.50229,0,47.366013,7.9328799,0,39.50943,0,20.043581,0,179.24985,18.439579,35.383869,32.700001,0.69208056,279.97534,389.18011,3.332,2.4780962,-142.4568,-952.58813,-26.83498,-8.6455803,8.6455803,0.32811999,64.183784,11.550725,1.9104961,50.189377,0.034140501,-2.4394629,0.8304354,4.8565164,0.11935812,-3.2774088,48.278881,2.0924757,-142.81372,-946.69611,-31.56916,-8.5840197,8.5840197,0.11236,0.61379361,4371.5552,4.0286946,2.510793,-132.52182,-934.36737,-33.77853,-8.7492304,8.7492304,0.22034,526.664,381.2941,145.36989,482.51273,44.151245,557.83325,212.24004,235.92421,345.59323,0.72397983,0.27602017,0.91616809,0.083831906,1.0591825,0.40298945,307.65707,0.96441847,0.077681288,3.9233112,1.3163819,1.0934803,279.28125
mol1281,s1cccc1C(=O)c1[nH0]oc(c2ccc3ccccc3c2)c1[S+2]([O-])([O-])c1ccccc1,129,12,0.5,1,6,3.3821089,9.6603642,2467,53,26,46,75.441391,1.6400303,15,5,0.1,27,50,1,5,0.1,22,0,17.689951,13.160254,11.790063,7.4314094,0,445.51898,31,0,0,24,0,0,0,1,4,0,2,35,21.424074,15.802754,15.05368,10.674234,0,0.37643659,6.129283,172,1.3819962,2.5474343,-2.5474343,0.13237208,0.18301454,30.983734,59.715405,0,19.760618,8.458519,19.342672,4.1846013,20.856585,152.20201,14.230966,0,0,13.566921,37.918884,0.78104138,0.62634385,0.13505504,0.2189586,0.37365618,0.083903566,297.7493,238.77536,51.485802,83.471596,142.44554,31.985792,2.5469999,-2.5469999,2.5469999,-2.5469999,0.13231252,0.18296035,0.78104138,0.62634385,0.13505504,0.2189586,0.37365618,0.083903566,297.7493,238.77536,51.485802,83.471596,142.44554,31.985792,0.13231252,0.18296035,22.775511,9.7001152,4.5370369,17.068571,7.1947074,3.3397448,3.9613991,62.349895,28.028105,12.357611,4,0,0,0,22,56.468704,0,0,0,278.04352,36.03175,0,5.6201,0,73.455894,6.8792672,0,27.977365,12.835588,0,276.60092,0,31.277687,11.90903,81.768028,19.596598,3.1014678,4.115149,13.780325,262.82059,5.6876111,38.156956,77.239998,0.81383377,381.22092,547.43243,5.1869998,6.7571149,-223.34772,-1810.1991,68.964821,-9.2340298,9.2340298,-1.17239,63.860188,10.911289,-4.3148947,42.334751,0.037132666,-15.004957,-1.6692919,5.6859379,0.64604592,6.5603662,46.649647,9.5707598,-226.46677,-1788.2957,160.07593,-9.25914,9.25914,-1.53664,1.899958,7682.0459,4.1524587,7.9428043,-207.17079,-1765.1129,63.47242,-9.3659801,9.3659801,-1.26126,631.29956,341.3707,289.92886,534.12164,97.17791,869.47119,738.44879,51.441845,131.02238,0.54074281,0.45925719,0.84606689,0.15393311,1.377272,1.169728,418.02518,1.1416703,0.14079756,3.937613,1.654464,1.4775106,390.23438
mol1284,O=C(O)C(c1ccccc1)C(C)c1ccccc1,129,9,0.44444445,0.80000001,5,2.894336,8.0681667,590,26,12,34,42.973736,1.2639334,16,6,0.17142858,12,35,1,6,0.17142858,22,0,10.283665,9.4282036,6.0258074,5.5980763,0,240.30199,18,0,0,16,0,0,0,0,2,0,0,19,12.957819,10.957819,8.6983776,7.5436769,0,0.52150291,5.2479277,88,1.9921238,1.3347604,-1.3347604,0.20051688,0.24783307,21.326929,42.653858,0,0,10.324173,14.708499,0,4.4170794,141.29672,0,0,0,13.566921,7.7675405,0.81892204,0.65237498,0.083317652,0.18107796,0.34762502,0.097760305,209.69458,167.04826,21.334461,46.367134,89.013458,25.032671,1.3380001,-1.332,1.3380001,-1.332,0.20029895,0.2484985,0.81892204,0.65237498,0.083317652,0.18107796,0.34762502,0.097760305,209.69458,167.04826,21.334461,46.367134,89.013458,25.032671,0.20029895,0.2484985,14.409972,6.9632001,3.75,10.248212,4.8433371,2.5656312,2.75753,40.43269,18.449312,7.3250818,2,0,0,2,15,0,0,0,0,196.32756,14.708499,27.133842,3.6585,0,7.7454643,23.862217,25.385227,6.37115,0,8.8215923,176.43184,0,33.326015,7.1675801,23.862217,0,25.385227,15.192742,0,176.43184,7.7454643,33.326015,37.299999,0.68411124,256.06171,351.26157,3.7739999,4.376132,-126.16602,-838.78326,-45.883808,-9.44454,9.44454,-0.068680003,50.076477,5.9081721,-0.53854907,38.574356,0.1364736,-2.0507596,0.57245308,5.654346,0.74631482,-0.76932383,39.112904,4.2443237,-126.42536,-829.4953,-30.387341,-9.3380604,9.3380604,-0.27169999,0.66816831,2003.2616,2.8872883,4.283123,-118.3583,-824.37201,-46.057751,-9.57868,9.57868,-0.22141001,449.58929,262.30573,187.28355,376.84995,72.739326,350.96509,249.46169,75.022194,101.5034,0.58343416,0.41656587,0.83820939,0.16179062,0.78063488,0.55486572,273.81583,0.96217012,0.36002278,2.3051512,1.7298933,1.3831345,249.75
mol1287,O=C1N(C(=O)C2C(=NOC12)C(=O)c1occc1)c1cccc(C)c1,129,11,0.45454547,0.83333331,6,3.2401719,8.887598,1268,40,11,36,60.00124,1.6667012,12,4,0.1025641,11,39,4,4,0.1025641,24,0,12.631821,9.6961527,7.34097,4.9760675,0,324.29199,24,0,0,17,0,0,0,2,5,0,0,27,16.84457,11.1459,11.575387,6.6185918,0,0.44886449,5.7548876,134,1.4971443,2.2129519,-2.2129519,0.12067,0.20769723,17.061544,55.062138,10.964937,13.363448,21.408051,12.949531,0,69.97583,24.509808,10.885262,0,5.9023595,40.700764,2.503756,0.70743728,0.5414812,0.17213124,0.29256269,0.4585188,0.12043146,201.82297,154.47778,49.106876,83.464462,130.80965,34.357582,2.2149999,-2.214,2.2149999,-2.214,0.12054176,0.20776874,0.70743728,0.5414812,0.17213124,0.29256269,0.4585188,0.12043146,201.82297,154.47778,49.106876,83.464462,130.80965,34.357582,0.12054176,0.20776874,17.415638,6.9575,3.0214031,12.093112,4.7476764,2.0359645,2.3922577,44.131516,21.804483,8.3705711,4,0,0,0,11,51.586025,0,0,0,159.1935,64.621315,0,1.71512,3.1243138,18.961926,65.411842,0,36.90741,28.907207,0,125.76553,0,36.082764,8.2508497,92.312759,19.399862,7.53511,15.103045,2.7567475,125.76553,18.961926,33.326015,89.18,0.82061177,285.28741,395.1832,1.118,4.2294245,-188.66321,-1254.954,24.28075,-9.2598495,9.2598495,-0.95824999,72.525002,35.278801,-4.8682919,24.711584,0.094174236,-5.7086787,-0.48603025,4.2873607,0.63212204,8.6391115,29.579876,4.348824,-189.20781,-1243.7845,-36.530819,-9.38165,9.38165,-0.85753,0.78103209,4586.0786,3.760561,4.0989151,-172.87128,-1226.115,-22.76577,-9.3057804,9.3057804,-0.96105999,532.71216,272.41183,260.30032,409.6673,123.04483,603.39221,576.30487,12.111515,27.087307,0.5113678,0.4886322,0.76902193,0.23097809,1.1326797,1.0818317,312.51401,1.159415,0.059622359,3.8349481,1.6762823,0.93640578,279.70312
mol1288,O=C(N1c2ccccc2CC1c1ccccc1)C,129,8,0.5,1,4,2.7896676,8.0729942,557,28,12,33,43.861649,1.3291408,15,3,0.085714288,12,35,1,3,0.085714288,22,0,10.336071,9.4806099,6.1980472,5.2885108,0,237.302,18,0,0,16,0,0,0,1,1,0,0,20,12.53517,10.957819,8.7708569,7.1935067,0,0.53921634,5.321928,96,1.7571243,1.1371171,-1.1371171,0.19809888,0.26770705,46.774158,45.79982,0,0,12.949531,0,0,25.373297,98.03923,0,0,0,13.566921,0,0.89065516,0.56485683,0.055945382,0.10934486,0.43514317,0.053399477,215.98651,136.97945,13.566921,26.516451,105.52351,12.949531,1.137,-1.137,1.137,-1.137,0.19788918,0.26737028,0.89065516,0.56485683,0.055945382,0.10934486,0.43514317,0.053399477,215.98651,136.97945,13.566921,26.516451,105.52351,12.949531,0.19788918,0.26737028,13.005,5.5510206,2.5246549,9.249011,3.8610785,1.7272888,1.9839531,40.063896,19.336105,7.2922392,1,0,0,0,14,13.566921,0,0,0,198.61003,19.649082,0,3.4323699,3.1243138,5.2587838,23.862217,0,6.37115,18.868406,0,158.78867,3.9819686,36.082764,7.2600002,23.862217,0,3.1243138,10.353119,2.7567475,177.65706,5.2587838,33.326015,20.309999,0.68436801,242.50296,346.74619,3.2090001,2.5456657,-120.605,-800.26398,28.146681,-8.7000904,8.7000904,0.14906,60.764111,17.30739,-1.9551803,35.116245,0.030252758,-0.48843831,-0.16444094,4.323194,0.19356732,4.1514692,37.071426,2.3378396,-120.81538,-795.94666,20.788561,-8.7401104,8.7401104,-0.00017,0.49649143,2099.6538,2.9745629,2.4116437,-111.97829,-783.31787,8.8978901,-8.6596298,8.6596298,0.032389998,461.09509,289.73087,171.36421,428.83716,32.257923,329.42401,194.84111,118.36665,134.58289,0.62835383,0.37164614,0.9300406,0.069959372,0.71443832,0.42256168,266.21585,0.95176584,0.21137121,2.6431067,1.7599354,1.2151717,249.32812
mol1296,O=C(OC)c1ccc2cc(OC)ccc2c1,129.5,10,0.5,1,5,2.9617784,7.6768498,448,24,10,28,38.725784,1.3830637,12,5,0.1724138,11,29,1,5,0.1724138,17,0,9.1888466,7.9641018,4.9049368,3.4760678,0,216.23599,16,0,0,13,0,0,0,0,3,0,0,17,11.543606,9.1293917,7.7407136,4.932653,0,0.56510133,5.0874629,80,1.8901628,1.2035671,-1.2035671,0.24391963,0.28905192,52.203854,59.64315,0,0,0,14.708499,0,53.436695,24.509808,0,0,0,13.566921,5.0075121,0.85080034,0.43268099,0.08326488,0.14919968,0.56731904,0.065934792,189.7935,96.520935,18.574432,33.282932,126.5555,14.708499,1.2029999,-1.2029999,1.2029999,-1.2029999,0.24438903,0.28927681,0.85080034,0.43268099,0.08326488,0.14919968,0.56731904,0.065934792,189.7935,96.520935,18.574432,33.282932,126.5555,14.708499,0.24438903,0.28927681,12.456747,5.5576558,2.8311112,8.9469347,3.8948658,1.9476267,2.1779442,33.287518,17.908484,6.2019272,1,0,0,0,11,13.566921,0,0,0,172.79344,28.17453,0,2.635,10.999887,7.7454643,10.999887,0,27.047791,70.767738,0,111.00504,0,5.2434282,6.1839499,34.862103,10.999887,0,8.4290028,5.1459289,105.85911,7.7454643,70.767738,35.529999,0.72886169,223.07645,296.6763,3.099,3.862988,-120.9995,-668.99274,-79.921112,-8.7749596,8.7749596,-0.73163003,54.662888,9.8746519,-0.38019025,39.815315,0.0054424466,-4.4635096,0.72966188,3.4366357,0.076415427,0.80117899,40.195507,3.7388568,-121.31658,-664.47003,-79.566116,-8.6691198,8.6691198,-0.78444999,0.46078715,2489.9241,3.3933532,3.5972357,-112.98443,-656.83105,-78.385498,-8.8604603,8.8604603,-0.80580997,441.61395,297.11832,144.49564,390.39429,51.219654,357.43332,173.82825,152.62268,183.60509,0.67280102,0.32719898,0.88401711,0.11598288,0.80937964,0.39362037,240.90926,0.98949689,0.0094320942,3.5925941,1.4936049,0.34890902,218.53125
mol1297,O=C(CCc1ccccc1)C(=NO)c1ccccc1,129.5,11,0.45454547,0.83333331,6,3.231287,8.1834202,776,25,12,34,48.370377,1.4226582,15,6,0.17142858,12,35,2,7,0.2,21,0,10.490392,9.1877165,6.1562047,5.5284739,0,253.30099,19,0,0,16,0,0,0,1,2,0,0,20,13.501789,10.794683,9.3088617,7.6161566,0,0.5023343,5.321928,90,1.7431914,1.3457152,-1.3457152,0.18327419,0.21574707,27.971397,42.653858,6.6995511,8.458519,10.324173,0,0,10.909853,122.54904,10.885262,0,0,24.733065,0,0.86780071,0.63758284,0.093267307,0.13219932,0.36241719,0.038932003,230.12749,169.07722,24.733065,35.057236,96.107498,10.324173,1.347,-1.347,1.347,-1.347,0.18337046,0.21529324,0.86780071,0.63758284,0.093267307,0.13219932,0.36241719,0.038932003,230.12749,169.07722,24.733065,35.057236,96.107498,10.324173,0.18337046,0.21529324,15.39,8.3232002,4.7950053,10.563126,5.5813975,3.1572137,3.1030002,40.865894,17.356106,7.6530943,3,0,0,1,14,24.452183,0,0,0,194.11902,15.158071,16.965525,3.0667701,0,8.4443588,49.46632,0,6.37115,38.268269,0,176.43184,18.868406,0,7.5377798,23.862217,19.399862,25.604103,6.37115,0,214.16866,8.4443588,0,49.66,0.70442909,265.18472,359.58337,3.398,2.4267321,-134.45032,-833.26843,14.33149,-9.3844004,9.3844004,-0.40259001,51.730236,5.2157645,2.0869203,41.892536,0.065411381,-3.5762146,0.97044003,3.3981974,1.75178,0.18788861,39.805614,2.3849943,-134.73506,-824.9035,42.353222,-9.3043499,9.3043499,-0.45734,0.4969393,3652.4746,3.7973022,2.2535536,-124.61958,-814.94989,18.33054,-9.5083599,9.5083599,-0.57653999,507.1864,278.0809,229.1055,433.26819,73.918182,374.57495,308.6051,48.975399,65.969864,0.54828143,0.45171854,0.85425836,0.14574166,0.73853511,0.6084649,290.24973,0.96997929,0.10647871,3.6669788,1.4624251,1.1965747,261.14062
mol1307,BrC(c1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(Br)C(C(=O)OCC)C(=O)OCC)C(C(=O)OCC)C(=O)OCC,130,14,0.5,1,7,3.574053,10.269233,4323,65,6,64,116.66152,1.8228363,26,22,0.34375,6,64,6,22,0.34375,52,0,24.013857,14.292529,13.114836,6.881845,1,670.26001,38,0,2,22,0,0,0,2,12,0,0,38,29.153971,15.170844,17.867916,7.7947536,0,0.29747224,6.2479277,180,3.5030494,3.7160616,-3.7160616,0.075839944,0.084726311,64.132484,131.30078,0,0,0,72.233101,0,87.245613,87.249695,0,0,0,122.12978,10.015024,0.64413095,0.53393114,0.23009458,0.35586905,0.46606886,0.12577449,369.92856,306.64011,132.14481,204.3779,267.66635,72.233101,3.707,-3.714,3.707,-3.714,0.076072298,0.084814213,0.64413095,0.53393114,0.23009458,0.35586905,0.46606886,0.12577449,369.92856,306.64011,132.14481,204.3779,267.66635,72.233101,0.076072298,0.084814213,36.026318,17.733728,9.8096886,32.931065,16.169445,8.9287033,14.012553,73.980621,45.011383,13.785006,4,0,0,0,20,54.267685,0,0,0,346.12903,150.11021,0,4.0507998,0,45.153088,139.44841,185.57504,15.192742,0,0,35.286369,8.5606508,230.72574,13.68208,153.61964,0,110.6916,14.931801,5.513495,35.286369,114.68689,225.21225,196.84,0.99611098,574.30646,672.87683,4.2820001,6.7562823,-352.75241,-3113.8467,-297.68457,-11.1131,11.1131,-2.1638,77.79232,21.854561,-19.454342,40.18594,0.1491358,10.105613,2.6752138,7.266573,4.8126621,5.6608958,59.640282,6.7535663,-353.36197,-3056.7239,-239.01228,-11.30961,11.30961,-2.3613999,1.1834069,12456.721,4.3110218,6.7179813,-327.73297,-3062.9602,-310.39392,-11.27767,11.27767,-2.3957801,815.24225,420.36304,394.87918,598.42719,216.81506,1558.2859,1466.5813,25.483879,91.704582,0.51562965,0.48437035,0.73404831,0.26595172,1.9114391,1.7989515,572.21252,1.3152024,0.24006064,3.7752438,2.4746854,1.8497179,509.625
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mol1313,Clc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(c1ccccc1)C(=O)c1ccccc1,130.5,11,0.45454547,0.83333331,6,3.2038317,9.381566,1846,47,18,41,71.505714,1.7440418,13,6,0.13953489,18,43,3,6,0.13953489,22,0,15.075115,11.005553,8.5406742,6.592093,0,396.78598,28,0,0,20,1,0,0,2,5,0,0,30,20.258783,13.104083,13.396754,9.2659864,0,0.38983503,5.9068904,144,1.8612931,2.0454178,-2.0454178,0.14456472,0.14229529,8.6824656,71.495605,4.5197463,8.458519,0,13.399102,0,14.463444,152.13098,0,0,0,81.429016,0,0.73256129,0.69948733,0.22964993,0.26743871,0.30051264,0.037788779,259.75076,248.02345,81.429016,94.828117,106.55544,13.399102,2.0439999,-2.0439999,2.0439999,-2.0439999,0.14481409,0.1423679,0.73256129,0.69948733,0.22964993,0.26743871,0.30051264,0.037788779,259.75076,248.02345,81.429016,94.828117,106.55544,13.399102,0.14481409,0.1423679,22.68,10.346939,5.3890305,16.269642,7.3238044,3.7782693,4.2555599,52.258308,18.10169,10.344749,1,0,0,0,20,13.566921,0,0,0,240.69385,89.719719,0,5.1975002,0,19.858843,0,101.87002,33.418941,0,4.4107962,215.21881,0,44.66214,10.41583,38.033447,0,101.87002,13.967521,9.014102,211.71822,5.6876111,39.148643,108.71,0.83955461,354.57889,472.61487,5.6859999,7.2926755,-222.0623,-1615.1127,60.875061,-10.08337,10.08337,-1.8665299,246.3885,136.31151,-9.1232958,76.205635,0.046343178,-7.1350164,1.4935017,27.940704,-5.1651909e-09,4.3908176,85.328934,6.7271986,-221.59526,-1594.8101,87.982872,-9.8494396,9.8494396,-1.90838,1.6955912,6221.4756,3.9597571,6.7478828,-202.58904,-1580.9109,33.657742,-10.14441,10.14441,-1.9068,602.77716,236.27438,366.50278,431.43045,171.34671,482.94485,749.13171,130.22839,266.18686,0.39197633,0.60802364,0.71573788,0.28426212,0.80119962,1.2428004,373.1506,1.1582879,0.1415444,3.102833,2.3277767,1.1673598,342.5625
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mol1320,Oc1ccc2CC3(CCC(CC3)c3ccc(cc3)C(C)(C)C)Cc2c1,131,14,0.5,1,7,3.5796552,8.9448261,1635,41,12,55,60.728966,1.1041631,30,6,0.10344828,12,58,0,6,0.10344828,46,0,15.808657,15.361443,9.7594995,9.5358934,0,334.50299,25,0,0,24,0,0,0,0,1,0,0,28,17.65649,16.65649,11.845885,11.268535,0,0.43513325,5.8073549,142,1.2830933,1.3229035,-1.3229035,0.16427004,0.2719954,93.838493,38.316223,0,0,10.324173,0,0,85.551849,117.51756,0,0,0,0,7.7675405,0.94879448,0.59673786,0.021984695,0.051205497,0.40326211,0.029220805,335.22412,210.83694,7.7675405,18.091713,142.47888,10.324173,1.324,-1.322,1.324,-1.322,0.16389728,0.27231467,0.94879448,0.59673786,0.021984695,0.051205497,0.40326211,0.029220805,335.22412,210.83694,7.7675405,18.091713,142.47888,10.324173,0.16389728,0.27231467,18.367348,6.8664141,3.8399999,15.055225,5.578732,3.0992689,3.3595626,63.045792,32.796211,10.374139,1,0,0,1,23,0,0,0,0,304.77847,8.458519,13.566921,6.1324401,25.385227,0,0,0,12.7423,37.736813,4.4107962,123.50229,75.473625,105.22147,10.42988,0,25.385227,0,22.396524,0,236.71272,0,99.978043,20.23,0.64610291,353.31583,517.724,6.6220002,1.3342774,-165.11052,-1334.6825,-40.726608,-8.7856398,8.7856398,0.41727999,79.688995,12.323412,-1.4574546,53.269592,0.018732555,0.50099778,0.36987317,8.6182585,0.17773706,5.089128,54.727047,1.1468065,-165.48148,-1324.3779,-18.91972,-8.7924805,8.7924805,0.1288,0.34191304,7954.4614,4.8764682,1.1641881,-156.16179,-1317.9701,-44.14785,-8.8609695,8.8609695,0.31963,626.86108,435.00739,191.8537,577.45953,49.401558,575.94977,253.6306,243.15369,322.31918,0.69394541,0.30605456,0.92119217,0.078807823,0.91878372,0.40460414,390.08545,0.90616685,0.053822268,4.7287402,1.4960803,1.0970501,369.14062
mol1321,s1cccc1C(=O)c1[nH0]oc2CC(C)(C)CC(=O)c21,131,9,0.44444445,0.80000001,5,2.9553096,8.2084675,661,29,10,32,53.836426,1.6823883,13,4,0.11764706,10,34,2,4,0.11764706,22,0,11.542968,8.6462641,6.9575882,4.6195555,0,275.328,19,0,0,14,0,0,0,1,3,0,1,21,13.620955,9.4996357,8.9779634,5.5985184,0,0.51875818,5.3923173,106,1.7214165,1.422652,-1.422652,0.14380857,0.25179315,64.321869,10.739311,8.458519,34.91869,8.458519,0,0,4.1846013,72.890427,14.230966,0,0,27.133842,5.9023595,0.8348397,0.49491575,0.13149308,0.16516028,0.50508422,0.03366721,209.74438,124.34219,33.036201,41.49472,126.89691,8.458519,1.425,-1.424,1.425,-1.424,0.14385965,0.25140449,0.8348397,0.49491575,0.13149308,0.16516028,0.50508422,0.03366721,209.74438,124.34219,33.036201,41.49472,126.89691,8.458519,0.14385965,0.25140449,13.959184,5.0800781,2.6122448,10.803572,3.8712158,1.9666241,2.2012081,39.71431,20.32369,7.4473019,3,0,0,0,11,38.019104,0,0,0,165.9892,37.97747,0,3.12217,0,30.971819,0,0,60.473976,28.602526,0,51.102379,18.868406,97.929718,7.0686998,57.458553,19.596598,0,12.749545,0,88.839188,11.375222,97.929718,60.169998,0.80922908,251.23911,340.23495,2.0380001,4.8994865,-144.42723,-911.5448,1.79617,-9.46838,9.46838,-0.66422999,38.193829,8.6629725,-1.4876812,15.992276,0.24353684,-3.0875182,-0.11191773,4.116776,0.3997077,9.290184,17.479958,3.3774111,-146.3027,-908.08862,-27.921221,-9.8074703,9.8074703,-0.79567999,0.79677802,3048.9536,3.3277464,3.7261961,-133.7981,-889.49438,-12.79769,-9.7297001,9.7297001,-0.91733998,475.16934,285.67432,189.49503,397.62668,77.542656,407.08588,269.84091,96.179283,137.24498,0.60120529,0.39879471,0.83681047,0.16318952,0.85671753,0.56788367,276.8157,1.1156057,0.080106743,3.5981927,1.2019439,1.0184014,246.79688
mol1323,Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1sccc1,131,11,0.45454547,0.83333331,6,3.2517772,9.369627,1863,46,22,40,73.419014,1.8354753,12,5,0.11627907,22,43,1,5,0.11627907,20,0,17.421862,10.928204,11.278027,5.9373927,0,474.35498,28,0,1,20,0,0,0,1,4,0,2,31,19.725405,13.104083,13.4812,8.5244045,0,0.39893496,5.9541965,152,1.5709885,2.3793426,-2.3793426,0.14172357,0.19594383,33.235943,46.919247,0,19.760618,8.458519,19.342672,4.1846013,53.204216,122.29743,14.230966,0,0,13.566921,37.918884,0.77628756,0.64649016,0.13798724,0.22371246,0.35350984,0.085725211,289.64841,241.21841,51.485802,83.471596,131.9016,31.985792,2.3789999,-2.3800001,2.3789999,-2.3800001,0.14165616,0.19579832,0.77628756,0.64649016,0.13798724,0.22371246,0.35350984,0.085725211,289.64841,241.21841,51.485802,83.471596,131.9016,31.985792,0.14165616,0.19579832,21.240376,9.0133333,4.396462,17.971395,7.5764494,3.6784358,4.8628349,56.359516,26.038485,11.489539,4,0,0,0,19,56.468704,0,0,0,272.078,36.03175,0,5.3027,0,73.455894,6.8792672,0,27.977365,12.835588,0,221.58054,0,77.231781,11.00083,81.768028,19.596598,3.1014678,4.115149,11.689501,209.89104,5.6876111,84.111046,77.239998,0.94042903,373.12003,504.40274,4.7259998,5.8441782,-214.68306,-1597.4197,55.459679,-9.53298,9.53298,-1.2781399,49.801258,10.749103,-4.2443614,29.97975,0.034182359,-14.067286,-1.5300246,3.8558002,0.67771822,6.7124476,34.22411,8.5430098,-217.54697,-1578.8335,146.14989,-9.7574396,9.7574396,-1.65888,1.7942965,8966.1611,4.3476195,7.0917945,-199.95226,-1555.8929,54.352772,-9.7094698,9.7094698,-1.29277,610.60339,291.52191,319.08148,514.5506,96.05278,693.53064,759.41394,27.559572,65.883301,0.47743252,0.52256751,0.84269202,0.15730797,1.1358119,1.2437106,400.38013,1.3120152,0.16314243,3.5415835,1.6958256,1.4304773,361.54688
mol1324,s1cccc1C(=O)C=1SC(=N)N(N=1)c1cc[nH0]cc1,131,10,0.5,1,5,3.1028988,8.1915598,714,26,11,27,51.362411,1.9023116,8,3,0.10344828,11,29,3,4,0.13793103,15,0,11.24083,6.5414519,7.0849252,2.6993587,0,288.35501,19,0,0,12,0,0,0,4,1,0,2,21,13.242276,7.8364987,9.2540197,3.8914115,0,0.51875818,5.3923173,100,1.5784189,1.5200739,-1.5200739,0.13759008,0.18772942,37.757217,32.291866,0,50.221867,8.458519,0,0,48.455029,24.509808,14.230966,9.4210396,0,31.446301,0,0.84460294,0.49870259,0.12245797,0.15539707,0.50129741,0.032939106,216.88779,128.06314,31.446301,39.904819,128.72948,8.458519,1.52,-1.52,1.52,-1.52,0.1375,0.1875,0.84460294,0.49870259,0.12245797,0.15539707,0.50129741,0.032939106,216.88779,128.06314,31.446301,39.904819,128.72948,8.458519,0.1375,0.1875,13.959184,6.1854935,3.0295858,10.403957,4.5283508,2.1870379,2.4796193,37.456345,17.563656,7.6857677,4,0,0,1,10,28.670536,0,0,0,165.32338,37.000309,17.742489,2.5994699,3.0017917,24.288126,0,0,25.220617,16.663008,0,152.48943,0,66.253975,7.8119202,23.862217,33.448536,34.673759,1.3584013,2.7567475,120.81746,7.5025969,63.497231,69.410004,0.86977953,256.7926,331.52655,3.0250001,3.3378031,-137.88138,-822.61597,126.11251,-9.0255899,9.0255899,-1.01431,49.753445,20.331715,-0.72231245,20.660749,0.082206205,-4.5007482,-1.4024348,2.6667442,0.15248162,7.4144635,21.38306,3.075047,-141.03958,-826.5116,89.90374,-9.4436998,9.4436998,-1.01525,0.53606963,3377.2559,3.4223013,2.7767687,-123.8411,-792.91357,118.54301,-9.21348,9.21348,-1.20303,481.65903,261.18372,220.47528,395.53998,86.119049,396.99927,335.12244,40.708447,61.876839,0.54225856,0.45774144,0.82120329,0.17879671,0.82423306,0.69576699,271.39243,1.1887099,0.11264525,3.4963996,1.4151893,1.1734849,242.57812
mol1326,ClC(c1cccc(c1)C(Cl)C(Cl)C(=O)OC)C(Cl)C(=O)OC,131,12,0.5,1,6,3.3126912,8.6263542,1107,35,6,36,63.511364,1.7642045,14,10,0.27777779,6,36,2,10,0.27777779,28,0,14.787369,8.6188021,7.8943424,3.6427345,1,388.07401,22,0,0,14,4,0,0,0,4,0,0,22,16.861443,9.4472294,10.327805,4.6329932,0,0.43949699,5.4594316,104,2.6445322,1.8919629,-1.8919629,0.14882906,0.16775186,49.995316,61.647717,1.9323115,0,0,29.416998,0,4.4170794,49.019615,118.32779,0,0,27.133842,5.0075121,0.82254636,0.58779734,0.092653565,0.17745367,0.41220263,0.084800094,285.33981,203.90584,32.141354,61.558353,142.99234,29.416998,1.892,-1.891,1.892,-1.891,0.14904863,0.16763617,0.82254636,0.58779734,0.092653565,0.17745367,0.41220263,0.084800094,285.33981,203.90584,32.141354,61.558353,142.99234,29.416998,0.14904863,0.16763617,20.045454,9.333333,5.2631578,21.32251,9.9578485,5.6275539,9.6511965,45.903103,22.732899,8.892108,2,0,0,0,16,27.133842,0,0,0,275.37469,34.424511,0,3.9981999,0,15.490929,79.175865,0,6.37115,70.767738,0,70.572739,9.4516554,156.59457,8.7166004,69.724205,0,0,25.27446,0,70.572739,15.490929,227.3623,52.599998,0.94236737,346.89816,411.80753,4.5250001,3.5502667,-206.52132,-1314.101,-175.45387,-10.09948,10.09948,-0.40753001,53.409225,9.3898516,-0.037273265,33.735138,0.12331195,-2.5509293,0.97677416,4.16679,0.7669906,5.0173593,33.772411,3.8596647,-203.61342,-1296.2141,-163.09694,-10.21035,10.21035,-0.87917,0.34318626,4967.6626,3.5778224,3.5239253,-187.17397,-1292.8906,-166.39809,-10.11685,10.11685,-0.49967,547.617,253.60692,294.01007,483.7569,63.860104,479.82428,555.97308,40.403175,76.148796,0.46311,0.53688997,0.88338548,0.11661454,0.87620413,1.015259,361.1185,1.2380607,0.32588711,2.6537886,1.7995595,1.5149556,313.45312
mol1330,O=C1c2ccccc2CCc2ccccc2C1=O,131.5,8,0.375,0.60000002,5,2.7256687,8.0814333,535,33,12,30,38.187168,1.2729056,12,0,0,12,32,2,0,0,18,0,9.8495121,9.0330153,6.0200558,5.6118073,1,236.26999,18,0,0,16,0,0,0,0,2,0,0,20,12.53517,10.53517,8.7708569,7.6161566,0,0.53921634,5.321928,96,1.7895031,1.1465515,-1.1465515,0.20337301,0.24698128,21.478622,34.123089,0,0,16.917038,0,0,21.819706,98.03923,0,0,0,27.133842,0,0.79932314,0.66963577,0.1236101,0.20067684,0.3303642,0.077066742,175.46065,146.99278,27.133842,44.05088,72.518753,16.917038,1.148,-1.146,1.148,-1.146,0.20296167,0.2469459,0.79932314,0.66963577,0.1236101,0.20067684,0.3303642,0.077066742,175.46065,146.99278,27.133842,44.05088,72.518753,16.917038,0.20296167,0.2469459,13.005,5.5510206,2.5246549,8.7209339,3.6256845,1.6169925,1.7566308,37.765514,15.034484,7.0634832,2,0,0,0,14,27.133842,0,0,0,166.9191,16.917038,0,2.85074,0,11.375222,0,0,60.466732,37.736813,0,141.14548,0,0,6.8952999,47.724434,0,0,12.7423,0,178.88228,11.375222,0,34.139999,0.71592176,219.51154,330.02209,3.1400001,4.7335577,-123.72242,-783.97736,-6.0361099,-9.7221498,9.7221498,-0.63997,68.743256,9.3354778,3.5034068,42.998318,0.088485897,-2.0100806,1.0900873,4.0526199,0.52935213,11.178265,39.494911,4.5512724,-123.92576,-777.56799,-7.7856498,-9.6463203,9.6463203,-0.70289999,0.75515115,1915.6776,2.8474555,4.3761182,-115.63546,-769.09894,-12.39477,-9.7910604,9.7910604,-0.70051998,431.74603,224.91583,206.8302,365.21158,66.534454,258.20337,237.0274,18.085634,21.175968,0.52094477,0.47905523,0.84589446,0.15410554,0.59804457,0.54899728,247.97713,1.0201228,0.21438438,2.558408,1.6082526,1.1845853,231.60938
mol1331,O=C1OC(C)(C)C1(C)C,131.5,4,0.5,1,2,1.7842016,6.0507388,78,11,0,21,27.567631,1.3127444,12,4,0.19047619,0,21,1,4,0.19047619,20,0,6.3164964,5.5,3.1123724,2.5,1,128.17099,9,0,0,7,0,0,0,0,2,0,0,9,7.2844572,5.5773501,3.8778272,2.5386751,0,0.7642045,4.1699252,50,2.7179511,0.7369464,-0.7369464,0.36792713,0.4173924,51.184631,0,0,0,0,14.708499,0,74.990707,0,0,0,0,13.566921,2.503756,0.8038975,0.58017689,0.10239066,0.19610251,0.41982308,0.093711853,126.17534,91.061386,16.070677,30.779177,65.893135,14.708499,0.73699999,-0.736,0.73699999,-0.736,0.36770692,0.41847825,0.8038975,0.58017689,0.10239066,0.19610251,0.41982308,0.093711853,126.17534,91.061386,16.070677,30.779177,65.893135,14.708499,0.36770692,0.41847825,7.1111112,1.53125,0.72000003,6.368185,1.3502071,0.62543249,0.95537424,21.925516,15.992484,3.4494927,1,0,0,0,6,13.566921,0,0,0,117.6338,17.212255,0,1.348,0,7.7454643,34.862103,0,0,0,0,0,0,133.30406,3.3952,34.862103,0,0,0,0,0,7.7454643,133.30406,26.299999,0.70098376,156.95451,182.84445,1.39,4.4929857,-73.80201,-355.61588,-71.544861,-10.84757,10.84757,1.2021,17.044899,5.1928134,-0.67469245,7.584156,1.0990764e-05,-0.39863539,-0.81504893,1.7807596,0.0088960109,3.3022079,8.2588482,4.0346975,-74.137024,-353.24643,-77.902847,-11.1079,11.1079,0.97362,0.80882674,476.005,1.9271294,4.0941319,-69.474731,-348.81744,-87.764137,-10.87483,10.87483,1.09724,310.75833,193.07663,117.68169,244.39964,66.358673,142.29749,86.613716,75.394951,55.683758,0.62130803,0.37869197,0.78646213,0.21353789,0.45790401,0.27871731,164.99486,0.94645709,0.40604785,1.5756093,1.3530301,1.0040079,135.42188
mol1332,O=C(OCC)C=1=Nc2ccccc2C=1C,131.5,8,0.5,1,4,2.7445073,7.5147305,356,22,0,27,40.342861,1.4941801,12,5,0.17857143,0,28,5,5,0.17857143,23,0,8.7802181,7.5165076,4.9285941,3.784457,1,202.233,15,0,0,12,0,0,0,1,2,0,0,16,10.836499,8.4222851,7.236382,4.9342871,0,0.59002918,5,76,1.9865613,1.1478685,-1.1478685,0.25921595,0.27295768,27.800856,47.24316,0,0,6.6995511,14.708499,0,51.958797,36.764713,0,0,0,19.249496,2.503756,0.79141957,0.53388774,0.10512432,0.20858042,0.46611226,0.1034561,163.76753,110.47676,21.753254,43.161304,96.452065,21.408051,1.039,-1.041,1.039,-1.041,0.32916266,0.29298753,0.82379568,0.52321482,0.10512432,0.17620431,0.47678521,0.071079992,170.46707,108.26823,21.753254,36.461754,98.660606,14.708499,0.32916266,0.29298753,11.484375,4.8884296,2.24,8.2204742,3.4068823,1.527112,1.8670791,31.825516,17.312485,5.7728553,2,0,0,0,10,19.249496,0,0,0,155.22598,23.911806,0,1.97859,0,10.502212,34.862103,24.908228,0,23.156679,0,70.572739,0,66.652031,5.8291001,34.862103,16.78553,3.9819686,6.37115,0,70.572739,31.428471,66.652031,38.66,0.72254401,206.92883,279.8902,1.701,4.486794,-110.45863,-618.53979,0.28917,-9.3681698,8.5918999,-5.4826398,52.482826,27.636511,3.2532651,24.509212,0.032696936,0.5773437,-1.354754,2.9903634,0.22725119,-1.3312056,21.255947,4.3653688,-110.75741,-615.28949,-19.491119,-9.3134804,8.6791296,-5.5504298,0.47058788,1800.2463,2.9835956,4.4039497,-102.10891,-604.62201,-15.09139,-9.5061302,8.6702995,-5.55867,413.98993,253.63531,160.35463,355.15775,58.832184,291.17334,184.24747,93.280685,106.92587,0.61266059,0.38733941,0.85788983,0.14211018,0.70333433,0.44505301,230.11107,0.99453753,0.032622814,3.2259762,1.3918025,0.58266896,203.34375
mol1336,O=C1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1,132,10,0.5,1,5,2.9431849,8.50912,802,44,0,49,57.804222,1.179678,28,2,0.03846154,0,52,2,2,0.03846154,50,0,13.489859,12.673362,8.9999485,8.5917006,0,288.431,21,0,0,19,0,0,0,0,2,0,0,24,14.828063,12.828063,9.9491606,8.7944603,0,0.49641782,5.5849624,126,1.6242856,1.1216675,-1.1216675,0.12434267,0.26514149,145.53474,0,16.917038,0,0,0,0,52.207878,37.495354,0,0,0,27.133842,0,0.90284669,0.41833776,0.097153328,0.097153328,0.58166224,0,252.15501,116.83707,27.133842,27.133842,162.45178,0,1.12,-1.12,1.12,-1.12,0.12410714,0.26517856,0.90284669,0.41833776,0.097153328,0.097153328,0.58166224,0,252.15501,116.83707,27.133842,27.133842,162.45178,0,0.12410714,0.26517856,14.583333,4.7468772,1.9262782,13.329416,4.318254,1.7460001,2.740943,53.714203,32.525795,8.3123446,2,0,0,0,17,27.133842,0,0,0,209.92751,16.917038,0,4.1673002,0,11.375222,47.724434,0,17.643185,0,0,0,169.81564,66.652031,8.1740999,47.724434,0,17.643185,0,0,169.81564,11.375222,66.652031,34.139999,0.67894268,279.28885,424.82376,3.043,1.6473218,-150.07748,-1221.5035,-111.96555,-10.14425,10.14425,0.85358,82.071777,22.301302,-0.81879556,38.769917,0.23631856,-5.7331638,0.21483469,7.9804797,0.019165613,12.568926,39.588715,1.5039445,-150.50487,-1203.6874,-66.549118,-10.49711,10.49711,0.64875001,0.30546269,3364.5513,3.4154081,1.5906395,-141.89453,-1205.3711,-111.71708,-10.37956,10.37956,0.77669001,488.37955,367.13675,121.24278,420.60117,67.778381,411.19318,135.79192,245.89397,275.40125,0.75174475,0.24825525,0.8612178,0.1387822,0.84195411,0.27804589,315.74481,0.95354015,0.18419416,2.8499529,1.5395288,1.2231385,302.48438
mol1338,O=C(Nc1ccc(cc1)CCCCCCCC)c1ccc(OC)cc1,132,19,0.47368422,0.89999998,10,3.9286623,8.9203749,1992,32,12,54,69.774979,1.2921293,29,13,0.23636363,12,55,1,13,0.23636363,42,0,15.385046,14.068549,9.2698908,7.9533944,0,339.479,25,0,0,22,0,0,0,1,2,0,0,26,17.907566,15.493353,12.223877,9.7146749,0,0.41335541,5.7004399,116,1.5313032,1.7398882,-1.7398882,0.14732102,0.19996223,106.41731,55.377766,0,8.6190128,0,12.949531,0,93.140587,86.764053,0,0,0,13.566921,2.6406472,0.92316478,0.5167976,0.042710409,0.076835193,0.48320237,0.034124784,350.31873,196.11221,16.207567,29.157099,183.36362,12.949531,1.743,-1.74,1.743,-1.74,0.14687321,0.2,0.92316478,0.5167976,0.042710409,0.076835193,0.48320237,0.034124784,350.31873,196.11221,16.207567,29.157099,183.36362,12.949531,0.14687321,0.2,21.301775,12.398438,8.0443211,16.779224,9.6624584,6.2191262,6.4851422,60.760998,35.237003,10.498836,1,0,0,1,19,13.566921,0,0,5.6825762,306.61139,30.611359,0,5.8504701,10.999887,23.269535,0,0,30.233366,54.252274,0,141.14548,113.21043,41.326191,10.44692,23.862217,10.999887,0,11.614578,20.767498,273.2243,5.2587838,68.709885,38.330002,0.65756994,379.47583,516.26294,6.2399998,2.9131327,-176.26642,-1245.5723,-72.514236,-8.5205402,8.5205402,-0.24676,59.062321,13.019032,-1.8455849,50.195171,0.031057315,-0.91102451,1.1550412,4.4969063,1.5174359,-9.8348885,52.040756,3.4273832,-176.74181,-1233.3417,-58.902,-8.6733198,8.6733198,-0.26829001,0.23483878,13643.589,6.3395414,2.8297679,-164.95796,-1225.0554,-67.570862,-8.5061703,8.5061703,-0.34208,713.02032,500.69308,212.32727,672.13519,40.885147,872.70801,369.44946,288.36581,503.25858,0.7022143,0.2977857,0.9426592,0.057340786,1.2239594,0.51814717,422.56052,0.9196468,0.0091291126,6.7461243,1.3457532,0.64456779,369.14062
mol1339,ClCc1cc(C)c(cc1C)CCl,132,7,0.42857143,0.75,4,2.4529436,6.8705773,192,17,6,24,31.800268,1.3250113,12,4,0.16666667,6,24,0,4,0.16666667,18,0,8.8367014,6.5689139,4.9653749,3.3618073,1,203.112,12,0,0,10,2,0,0,0,0,0,0,12,9.1378279,7.1378284,5.6850705,4.2708569,0,0.65002245,4.5849624,56,2.5256176,0.57843179,-0.57843179,0.10778102,0.2081279,64.678902,8.5307722,0,0,0,0,0,46.329514,24.509808,59.163895,0,0,0,0,1,0.63973904,0,0,0.36026096,0,203.21289,130.00322,0,0,73.209671,0,0.57999998,-0.57800001,0.57999998,-0.57800001,0.10689655,0.20761245,1,0.63973904,0,0,0.36026096,0,203.21289,130.00322,0,0,73.209671,0,0.10689655,0.20761245,10.083333,4.296875,2.25,10.439736,4.4636922,2.3434997,3.8833141,29.961515,13.958484,5.5210567,0,0,0,0,12,0,0,0,0,194.67134,0,0,4.3138399,0,0,0,0,12.7423,0,0,35.286369,0,183.31619,5.5440001,0,0,0,12.7423,0,73.653244,0,144.94931,0,0.78573751,203.21289,258.49854,4.0240002,0.019899748,-95.139412,-475.95102,-21.45908,-9.3378,9.3378,-0.25143,27.635319,1.4645807,-0.061547268,22.145201,0.0077797016,-0.91069353,0.17516118,2.9879215,0.016889522,0.85467476,22.206747,0.013379089,-93.612724,-469.82199,-21.20517,-9.6366997,9.6366997,-0.80848998,0.00058293901,1769.9026,2.9519358,0.016248077,-86.90255,-465.22812,-16.75774,-9.4070597,9.4070597,-0.35438001,395.01074,191.1548,203.85594,395.01074,0,110.86979,117.82874,12.701138,6.9589481,0.48392305,0.51607698,1,0,0.28067538,0.29829249,224.63374,1.0398502,0.072530515,2.3418758,1.6854825,0.63070202,195.32812
mol1343,O=C(O)C(C)(Cc1ccccc1)C(=O)O,132,7,0.42857143,0.75,4,2.6847837,7.5308375,360,22,6,27,39.308666,1.4558765,12,7,0.25925925,6,27,2,7,0.25925925,19,0,8.3047819,6.5938582,4.4732523,3.6177905,0,208.213,15,0,0,11,0,0,0,0,4,0,0,15,11.474691,7.4746914,6.9650497,4.6556487,0,0.56650949,4.9068904,72,2.5882878,1.581525,-1.581525,0.17423381,0.2089548,21.326929,21.326929,0,0,20.648346,29.416998,0,29.65753,61.274521,0,0,0,27.133842,15.535081,0.59025186,0.59031844,0.18853344,0.40974811,0.40968156,0.22121467,133.58591,133.60097,42.668922,92.734268,92.7192,50.065342,1.581,-1.5829999,1.581,-1.5829999,0.17457305,0.20846494,0.59025186,0.59031844,0.18853344,0.40974811,0.40968156,0.22121467,133.58591,133.60097,42.668922,92.734268,92.7192,50.065342,0.17457305,0.20846494,13.066667,5.3650794,3.2256,9.6408052,3.8639636,2.2773426,2.483448,30.569515,15.034484,5.5016642,4,0,0,4,9,0,0,0,0,126.46796,29.416998,54.267685,1.40457,0,15.490929,47.724434,50.770454,3.185575,18.868406,0,88.215919,0,33.326015,5.3524599,47.724434,0,50.770454,3.185575,0,107.08433,15.490929,33.326015,74.599998,0.76996744,226.32018,270.41791,2.1270001,4.0878468,-123.84331,-698.4657,-157.17909,-9.8722,9.8722,-0.0042599998,37.895504,4.5534186,-4.3620648,29.756943,0.00073757267,-6.0277858,0.41416779,3.5940893,4.1526489,-0.42385289,34.119007,3.8723228,-124.22446,-691.24573,-135.56192,-9.7325401,9.7325401,-0.23872,0.76530975,1394.5074,2.5879538,4.4592094,-115.51173,-686.12872,-162.25487,-9.9798002,9.9798002,-0.13784,378.36398,195.83406,182.52992,249.34209,129.02188,309.61365,288.94485,13.304138,20.668781,0.51758116,0.48241886,0.65900064,0.34099939,0.81829578,0.76366907,218.4281,1.0591028,0.20045426,2.3320398,1.3762406,1.0441036,196.59375
mol1344,O=C(Nc1ccc(OC)cc1)CNc1ccc(OC)cc1,132,15,0.46666667,0.875,8,3.601624,8.4298038,1150,27,12,39,60.31715,1.5465935,18,9,0.22499999,12,40,1,9,0.22499999,27,0,12.050653,9.8259087,6.5287104,3.9962878,0,286.33099,21,0,0,16,0,0,0,2,3,0,0,22,15.07914,11.250712,10.20704,5.6742344,0,0.46827638,5.4594316,100,1.5708524,1.8461676,-1.8461676,0.12968554,0.18845046,63.394417,98.355537,8.6190128,8.6190128,12.949531,0,0,98.03923,0,0,0,0,13.703812,5.1444035,0.89703637,0.37849092,0.061032034,0.10296366,0.62150908,0.041931622,277.02722,116.88744,18.848215,31.797747,191.93752,12.949531,1.846,-1.845,1.846,-1.845,0.12946913,0.18861789,0.89703637,0.37849092,0.061032034,0.10296366,0.62150908,0.041931622,277.02722,116.88744,18.848215,31.797747,191.93752,12.949531,0.12946913,0.18861789,17.355371,9.2091837,5.9504132,13.012812,6.7974005,4.3392677,4.2120614,44.768272,25.787725,8.2061224,1,0,0,2,11,13.566921,0,0,11.365152,218.08432,48.273186,0,2.7544,21.999775,41.280285,23.862217,18.439579,0,70.767738,0,141.14548,0,16.000351,8.3107405,23.862217,21.999775,0,10.486856,41.534996,141.14548,23.698362,70.767738,59.59,0.72189796,308.82495,396.63638,2.2460001,3.0847933,-159.16034,-982.36548,-51.85614,-8.1849403,8.1849403,0.19069,77.698441,22.306488,-2.1523161,45.072399,0.00055608887,-5.3519411,1.07294,3.82567,0.40524241,5.4203854,47.224716,2.9671948,-159.57536,-975.84808,-47.54789,-8.4063702,8.4063702,0.12326,0.53742009,7347.9673,5.0658164,3.0356975,-146.4651,-962.05847,-58.53503,-8.3530397,8.3530397,0.11276,571.82544,399.64111,172.18431,513.73633,58.089088,737.73749,317.68005,227.4568,420.05743,0.69888657,0.30111343,0.89841467,0.10158536,1.2901447,0.55555427,322.36795,0.9723646,0.0043867207,5.3532023,1.2638934,0.35455504,294.46875
mol1346,[Si](OC(C)CC1Oc2c3ccccc3c3OC4CC(=O)OC4c3c2C(=O)C1)(C)(C)C(C)(C)C,132.10001,14,0.5,1,7,3.6011291,9.8050833,3059,62,10,65,93.732697,1.4420415,32,11,0.1594203,11,69,2,11,0.1594203,56,0,21.189611,17.240122,14.692611,8.3668089,1,468.621,33,0,0,26,0,0,0,0,6,0,0,37,23.706377,18.377951,15.459329,9.8433371,0,0.35823497,6.2094536,192,1.331537,2.4482062,-2.4482062,0.10840647,0.14478935,126.39751,71.759834,19.402077,8.458519,0,14.708499,0,58.71682,105.26265,0,0,0,27.133842,12.259272,0.87817669,0.45794421,0.088703446,0.12182331,0.54205579,0.033119865,389.99741,203.37259,39.393112,54.101612,240.72644,14.708499,2.4419999,-2.4460001,2.4419999,-2.4460001,0.10851761,0.14472608,0.87817669,0.45794421,0.088703446,0.12182331,0.54205579,0.033119865,389.99741,203.37259,39.393112,54.101612,240.72644,14.708499,0.10851761,0.14472608,24.68371,8.8342428,4.3895745,22.173321,7.9081445,3.9194613,5.3136315,77.289375,59.042625,13.218698,3,0,0,0,23,31.881845,0,0,0,341.84439,47.595325,0,5.8185,21.999775,32.275589,59.682335,0,30.233366,0,0,75.718666,63.073864,200.89792,12.76495,64.138603,21.999775,0,42.732601,5.1459289,127.17796,13.433075,209.25357,71.059998,0.74003428,444.09903,633.24225,4.5089998,4.9270592,-250.51926,-2241.0212,-241.35928,-8.4768696,8.4768696,-0.83139998,72.966637,29.220871,-5.2742743,45.916058,0.13545588,-2.6539638,-33.898849,27.81715,0.20520888,3.775949,51.190331,4.7552505,-251.52728,-2217.6816,-256.89957,-8.4756699,8.4756699,-0.96307999,0.77620363,9636.7656,4.5347648,4.4450908,-234.64363,-2202.561,-269.67719,-8.5552702,8.5552702,-0.86278999,730.01782,497.27136,232.74648,638.5722,91.445625,1214.3367,569.29791,264.52487,645.03876,0.68117702,0.31882301,0.87473506,0.12526491,1.6634343,0.77984107,502.50055,1.0237837,0.17718692,4.0449362,2.1899469,1.7026583,457.73438
mol1350,S=C(Nc1ccc(OC)cc1)c1ccccc1,132.5,11,0.45454547,0.83333331,6,3.1770048,7.8377218,578,22,12,30,45.798031,1.5266011,13,5,0.16129032,12,31,1,5,0.16129032,18,0,10.329145,8.1961527,5.7067957,3.9820509,0,243.33,17,0,0,14,0,0,0,1,1,0,1,18,12.087576,9.6733618,8.2920246,5.7828231,0,0.54234898,5.1699252,82,1.704529,1.1042302,-1.1042302,0.12015846,0.3150712,31.697208,59.64315,40.003525,0,0,0,0,59.903767,61.274521,0,0,0,0.13689101,2.503756,0.98965114,0.48525462,0.010348871,0.010348871,0.51474541,0,252.52217,123.81893,2.6406472,2.6406472,131.34389,0,1.103,-1.103,1.103,-1.103,0.12058023,0.31550318,0.98965114,0.48525462,0.010348871,0.010348871,0.51474541,0,252.52217,123.81893,2.6406472,2.6406472,131.34389,0,0.12058023,0.31550318,13.432098,6.8052931,4,10.387588,5.1710615,2.9969902,3.1596971,38.11031,17.927691,7.3634934,1,0,0,1,11,31.384512,0,0,5.6825762,180.14342,26.33744,0,3.2548001,10.999887,18.7241,0,0,3.185575,35.383869,0,158.78867,0,53.192204,7.4759698,0,10.999887,0,8.4290028,20.767498,158.78867,0.71334887,80.575897,53.349998,0.72808784,255.16283,334.20416,3.0039999,3.1138003,-116.7129,-691.16876,42.030979,-8.4021797,8.4021797,-0.56555998,70.636902,15.38455,-0.90810084,40.468182,0.033223085,-0.98243904,1.1696351,2.8799202,0.099610031,10.701387,41.376282,2.8191421,-118.38074,-691.01288,41.143299,-8.36378,8.36378,-0.44451001,0.42067745,3307.9946,3.6870971,4.1737962,-108.36662,-675.11548,47.51638,-8.5352602,8.5352602,-1.01468,486.75964,329.76422,156.99544,475.57932,11.18033,363.72992,173.16597,172.76877,190.56396,0.67746824,0.32253173,0.97703111,0.022968892,0.74724746,0.35575253,272.79517,1.004847,0.055308476,3.9370098,1.1470932,0.92589629,242.15625
mol1351,O=C(O)C=Cc1occc1,132.5,6,0.5,1,3,2.4938562,6.2734694,133,7,5,16,24.083853,1.5052408,6,3,0.1875,5,16,2,4,0.25,9,0,5.1504617,3.8867514,2.7335827,1.8660254,0,138.12199,10,0,0,7,0,0,0,0,3,0,0,10,7.3973413,4.6902347,4.7876935,2.7247448,0,0.72192812,4.321928,44,2.049825,1.1050521,-1.1050521,0.25711176,0.41946372,12.254904,35.566429,12.723906,0,10.324173,14.708499,0,36.764713,0,0,0,0,13.566921,10.271297,0.66568196,0.41457504,0.16307348,0.33431801,0.58542496,0.17124455,97.309952,60.602928,23.838217,48.870888,85.577911,25.032671,1.107,-1.105,1.107,-1.105,0.25654924,0.41990951,0.66568196,0.41457504,0.16307348,0.33431801,0.58542496,0.17124455,97.309952,60.602928,23.838217,48.870888,85.577911,25.032671,0.25654924,0.41990951,8.1000004,4,3.1111112,5.2554688,2.4521484,1.8193359,1.2887189,18.726757,9.4332418,3.6278317,2,0,0,2,5,0,0,0,0,85.29245,25.670774,27.133842,1.3774,0,7.7454643,23.862217,25.385227,5.4488211,9.5073462,0,72.835983,17.643185,0,3.53778,33.369564,0,25.385227,5.4488211,0,72.835983,25.388649,0,50.439999,0.79535162,146.18083,173.66156,0.94199997,5.6029339,-84.057549,-338.56461,-65.802856,-9.37605,9.37605,-0.92812002,10.802922,4.0719914,-3.6358893,2.6892068,0.050013538,-6.6795044,-0.44741896,0.53811705,0.22475448,3.9010127,6.3250961,5.2344785,-84.354378,-337.50983,-81.609413,-9.2381296,9.2381296,-0.71055001,1.0192839,941.70135,2.61111,5.1829805,-78.122192,-330.5159,-75.926422,-9.4069796,9.4069796,-0.96126002,318.71262,193.01755,125.69506,205.65303,113.05959,213.67043,138.89305,67.322495,74.77739,0.60561627,0.3943837,0.64526165,0.35473835,0.67041725,0.435794,156.94397,1.0699356,0.025272727,2.4730031,1.1305416,0.39314315,129.09375
mol1353,O=C1OC(=NC1=Cc1ccc(OC)c(OC)c1)c1ccccc1,132.5,13,0.46153846,0.85714287,7,3.439496,8.7329454,1286,34,12,38,57.759235,1.51998,15,6,0.15000001,12,40,3,7,0.175,25,0,12.77636,10.696153,7.0103989,4.7260675,0,309.32098,23,0,0,18,0,0,0,1,4,0,0,25,16.233841,12.405413,11.20704,6.7659864,0,0.45137304,5.643856,118,1.5022985,1.8487318,-1.8487318,0.17234103,0.18679895,52.203854,63.980789,23.61659,12.949531,0,0,14.708499,38.973251,73.529427,0,0,5.6825762,16.070677,5.0075121,0.86479884,0.45403695,0.087247424,0.13520116,0.54596305,0.047953736,265.25345,139.26344,26.760765,41.469265,167.45926,14.708499,1.849,-1.849,1.849,-1.849,0.17252569,0.18658735,0.86479884,0.45403695,0.087247424,0.13520116,0.54596305,0.047953736,265.25345,139.26344,26.760765,41.469265,167.45926,14.708499,0.17252569,0.18658735,17.811199,8.3927336,4.3456788,12.623818,5.8471775,2.9883082,3.2092915,45.989895,24.424105,8.6716156,2,0,0,0,13,19.249496,0,0,0,218.01039,58.785889,0,3.0483,21.999775,12.560065,34.862103,0,6.37115,90.310013,0,141.14548,17.643185,10.486856,8.6594,34.862103,38.785305,0,19.614754,0,141.14548,30.203249,70.767738,57.119999,0.74853349,306.72272,413.23599,3.6447401,5.4856086,-173.31239,-1116.9261,-40.23418,-8.6572504,8.6572504,-1.37567,84.655182,25.291445,2.3124747,49.931206,0.026967654,-3.6395607,0.75554466,3.5883324,1.1649331,5.061687,47.618732,5.1401711,-173.76424,-1109.0084,-68.160683,-8.6060896,8.6060896,-1.36879,0.84619844,5762.9175,4.3163486,4.6182675,-160.36685,-1094.9545,-55.997139,-8.73382,8.73382,-1.42106,565.3808,357.13348,208.24733,486.28754,79.093277,660.33984,385.04932,148.88617,275.29053,0.63166893,0.36833107,0.86010617,0.13989381,1.1679559,0.68104416,327.1091,1.0283384,0.0091767032,4.3471522,1.9604052,0.41643593,300.79688
mol1357,Clc1ccc(C=C(C#N)c2scc([nH0]2)c2cccc3ccccc32)c(Cl)c1,132.5,14,0.5,1,7,3.5527134,9.207119,1939,43,21,39,61.003639,1.5641959,12,4,0.095238097,22,42,1,5,0.11904762,18,1,16.315163,11.928204,9.7996197,6.6754265,0,407.32401,27,0,0,22,2,0,0,2,0,0,1,30,18.802753,14.38854,13.152199,9.5656462,0,0.41024774,5.9068904,144,1.3362906,1.2817928,-1.2817928,0.14030418,0.20152871,19.923645,60.092724,20.299505,19.760618,0,0,0,43.390331,171.4341,0,17.742489,0,5.6825762,0,0.98414135,0.66489595,0.015858678,0.015858678,0.33510408,0,352.6434,238.24948,5.6825762,5.6825762,120.07649,0,1.281,-1.281,1.281,-1.281,0.14051522,0.20140515,0.98414135,0.66489595,0.015858678,0.015858678,0.33510408,0,352.6434,238.24948,5.6825762,5.6825762,120.07649,0,0.14051522,0.20140515,20.280001,9.212018,4.6094184,15.767815,7.088378,3.5195034,4.139564,56.181515,18.218485,11.465425,2,0,0,0,23,23.425066,0,0,0,310.98419,15.375164,0,7.3868842,0,16.78553,0,47.661102,4.115149,0,0,213.52289,17.643185,109.57497,11.5682,0,47.844887,0,20.716896,21.27504,192.24785,17.643185,109.57497,36.68,0.81223691,358.32599,501.48422,6.9229999,2.6303384,-187.96135,-1294.589,149.45267,-8.7204905,8.7204905,-1.0153199,76.040115,4.9257526,-0.50686282,51.768909,0.022018129,-1.6569238,-0.0080149574,6.659698,0.26828939,12.67175,52.275772,3.3075862,-187.80322,-1286.7476,132.52837,-8.6686697,8.6686697,-1.1295,0.54550695,9362.7529,4.7943726,3.1461482,-170.49208,-1264.9711,154.334,-8.9341297,8.9341297,-1.36365,650.62933,288.5304,362.09894,645.12103,5.5083218,369.60745,463.84872,73.568512,94.241272,0.44346356,0.55653644,0.99153388,0.0084661441,0.56807685,0.71292317,388.88226,1.1345578,0.081321575,4.5022035,1.5911564,1.2838905,359.01562
mol1358,s1cc([nH0]c1C(=NNc1cccc(C)c1)C#N)c1ccc(C)cc1,132.5,14,0.5,1,7,3.5718751,8.8478966,1518,33,17,40,60.1665,1.5041625,16,7,0.16666667,17,42,1,8,0.19047619,23,1,14.262538,11.196153,8.3689232,5.6814094,0,332.431,24,0,0,19,0,0,0,4,0,0,1,26,16.940947,13.112519,11.652199,7.9038501,0,0.43739632,5.7004399,122,1.4293731,1.496079,-1.496079,0.12113869,0.17161714,32.291866,53.763638,20.299505,35.079182,0,0,0,66.422241,89.968925,0,31.038883,0,5.6825762,0,0.98301411,0.57723647,0.016985891,0.016985891,0.42276353,0,328.86426,193.11263,5.6825762,5.6825762,141.43419,0,1.497,-1.4960001,1.497,-1.4960001,0.12090848,0.17179145,0.98301411,0.57723647,0.016985891,0.016985891,0.42276353,0,328.86426,193.11263,5.6825762,5.6825762,141.43419,0,0.12090848,0.17179145,18.781065,9.087347,5.25,13.269887,6.3153358,3.6052072,3.4918246,51.408688,22.411312,9.9314785,3,0,0,1,16,32.846104,0,0,9.4210396,249.75516,28.774267,0,4.7667241,0,37.430504,0,47.661102,7.3007236,16.663008,0,162.90381,0,100.68646,9.9238701,0,64.507896,0,23.90247,26.587299,156.96149,2.7567475,97.929718,61.07,0.73414636,334.54681,452.81296,4.4200001,5.8286114,-159.21635,-1089.0001,161.57411,-8.7019501,8.7019501,-1.09611,68.19883,14.53069,2.2409492,45.023918,0.037842948,-5.7039843,0.26005581,3.8355236,0.53703439,4.5108008,42.78297,4.8548169,-160.86572,-1087.7155,139.61337,-8.9792995,8.9792995,-1.31102,1.0018673,7281.6421,4.6801944,5.76228,-144.36333,-1060.8527,156.13817,-8.83183,8.83183,-1.49391,614.55585,350.51453,264.04132,610.97504,3.5807853,524.72021,395.00583,86.47319,129.7144,0.57035422,0.42964578,0.99417335,0.0058266232,0.85382026,0.64275008,359.444,1.0354594,0.0090587735,5.2863092,1.6683308,0.50313818,321.04688
mol1364,O=C(C)C=C(C)c1ccc(cc1)c1ccccc1,133,11,0.45454547,0.83333331,6,3.2310112,8.0018549,674,24,12,34,39.48687,1.1613785,16,5,0.14285715,12,35,2,6,0.17142858,21,0,10.681751,10.273502,6.013525,5.809401,0,236.314,18,0,0,17,0,0,0,0,1,0,0,19,12.957819,11.957819,8.6647034,8.0873537,0,0.52150291,5.2479277,88,1.7422854,0.95439047,-0.95439047,0.16063295,0.30696827,25.592316,42.653858,0,8.458519,0,0,0,58.584419,110.29414,0,0,0,13.566921,0,0.94764841,0.70401448,0.052351579,0.052351579,0.29598552,0,245.58325,182.44548,13.566921,13.566921,76.704697,0,0.95300001,-0.954,0.95300001,-0.954,0.16054565,0.30712789,0.94764841,0.70401448,0.052351579,0.052351579,0.29598552,0,245.58325,182.44548,13.566921,13.566921,76.704697,0,0.16054565,0.30712789,14.409972,6.9632001,4.2666669,9.7397804,4.5867162,2.7570984,2.4818671,41.39069,18.449312,7.5718188,1,0,0,0,16,13.566921,0,0,0,225.73601,8.458519,0,4.3459001,0,5.6876111,23.862217,0,3.185575,0,0,185.98857,0,66.652031,7.6209998,23.862217,0,0,3.185575,9.5567245,176.43184,5.6876111,66.652031,17.07,0.65412593,259.15018,361.26685,4.4070001,3.3889046,-117.78034,-731.07343,21.515289,-9.1138897,9.1138897,-0.34667999,59.533257,5.0660086,-1.3068459,37.343998,0.061957106,-0.20909193,-0.19843104,4.2736425,0.24785334,12.986082,38.650845,2.6058414,-117.98553,-725.44861,17.74542,-9.1782398,9.1782398,-0.12726,0.5323137,3709.2207,3.9618371,3.2305369,-110.72809,-718.34509,17.84066,-9.2413502,9.2413502,-0.44299999,495.05011,273.19717,221.85292,458.30072,36.74939,260.3569,211.64769,51.344257,48.709225,0.55185765,0.44814235,0.92576635,0.074233674,0.52592033,0.42752782,288.17273,0.90933716,0.036863267,3.9826245,1.342478,0.76465631,259.875
mol1368,Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1occc1,133,11,0.45454547,0.83333331,6,3.2517772,9.369627,1863,46,22,40,71.809372,1.7952343,12,5,0.11627907,22,43,1,5,0.11627907,20,0,16.605364,10.928204,10.398374,5.9373927,0,458.28799,28,0,1,20,0,0,0,1,5,0,1,31,19.725405,13.104083,13.4812,8.5244045,0,0.39893496,5.9541965,152,1.5709885,2.5969398,-2.5969398,0.12990421,0.17952573,28.970556,65.424133,4.2653861,8.458519,0,27.801191,4.1846013,73.529427,97.787621,0,0,0,13.566921,40.422638,0.76407039,0.61827612,0.14815569,0.23592964,0.38172391,0.087773949,278.43564,225.30661,53.989559,85.975349,139.10439,31.985792,2.5969999,-2.5969999,2.5969999,-2.5969999,0.12976511,0.17943782,0.76407039,0.61827612,0.14815569,0.23592964,0.38172391,0.087773949,278.43564,225.30661,53.989559,85.975349,139.10439,31.985792,0.12976511,0.17943782,21.240376,9.0133333,4.396462,16.908291,7.1105952,3.4461529,4.2938576,54.261517,25.674484,10.942262,4,0,0,0,17,56.468704,0,0,0,252.40671,46.994022,0,4.8341999,0,73.455894,6.8792672,0,32.067783,22.342936,0,225.67096,0,45.954094,10.43973,91.275368,19.596598,3.1014678,8.2055683,11.689501,213.98146,5.6876111,52.833363,90.379997,0.9301917,364.41098,492.68124,3.911,5.8025928,-220.10229,-1604.844,36.189899,-9.8618002,9.8618002,-1.28493,47.721165,9.4176235,-2.7474775,32.12698,0.064746693,-14.719682,-1.2217366,3.6032798,0.62388337,3.7302704,34.874458,7.082788,-221.58374,-1587.4148,110.85213,-9.8374796,9.8374796,-1.59524,2.2739983,9070.7285,4.4488916,5.4623113,-204.59959,-1565.2179,17.94224,-9.8849401,9.8849401,-1.25684,617.89618,291.9183,325.97784,518.5083,99.38784,758.11188,846.56451,34.05954,88.452629,0.47243911,0.52756089,0.8391512,0.16084877,1.2269243,1.3700756,388.82309,1.2735196,0.11505648,3.5647407,2.0010297,1.2091593,359.85938
mol1369,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(OC(=O)c1ccccc1)C(=O)OCC)C(OC(=O)c1ccccc1)C(=O)OCC,133,16,0.5,1,8,3.6746018,10.561329,5669,69,18,66,109.26543,1.6555368,24,18,0.2647059,18,68,6,18,0.2647059,44,0,22.290524,16.497118,12.404241,8.544982,1,580.50201,42,0,0,28,0,0,0,2,12,0,0,44,30.810825,18.827698,20.081825,11.346867,0,0.28591514,6.4594316,208,1.9463799,3.9686196,-3.9686196,0.074757248,0.078930959,30.009396,131.40759,0,9.8098574,0,72.233101,0,98.769875,73.529427,0,0,0,127.13729,5.0075121,0.62698233,0.55565226,0.24118239,0.3730177,0.44434777,0.13183531,343.52612,304.44409,132.14481,204.3779,243.45993,72.233101,3.971,-3.9679999,3.971,-3.9679999,0.074792244,0.078881048,0.62698233,0.55565226,0.24118239,0.3730177,0.44434777,0.13183531,343.52612,304.44409,132.14481,204.3779,243.45993,72.233101,0.074792244,0.078881048,36.467976,18.222221,10.256411,26.398548,13.079462,7.3184824,8.2209244,77.107033,40.244968,14.493139,4,0,0,0,24,54.267685,0,0,0,326.44305,150.11021,0,4.6163998,0,45.153088,91.723984,143.72253,60.466732,0,0,211.71822,12.937299,72.165527,14.24358,153.61964,0,101.87002,25.679598,5.513495,211.71822,72.834373,66.652031,196.84,0.83133793,547.90405,698.27441,5.2694802,10.624926,-354.13715,-3274.0701,-224.70251,-10.3051,10.3051,-1.78588,102.77527,17.18442,-13.703366,67.945602,0.04441534,-5.6291647,3.0961814,8.81287,2.3717959,5.6917825,81.648964,9.9373884,-355.15341,-3222.4539,-189.63727,-9.94839,9.94839,-1.91907,1.6108886,11262.156,4.4046249,10.49985,-326.46716,-3222.9717,-241.95271,-10.3763,10.3763,-1.81177,858.99982,447.75092,411.24893,623.53766,235.46217,1778.0189,1631.8357,36.501984,146.18312,0.52124679,0.47875321,0.72588801,0.27411202,2.0698709,1.8996928,573.2558,1.1495445,0.63073683,3.1339705,2.7202303,2.4889662,504.98438
mol1370,O=C(OC1CC(C)CCC1C(C)C)C(=Cc1ccccc1)C(=O)C,133,11,0.45454547,0.83333331,6,3.3132885,8.8961039,1374,35,6,52,64.823372,1.2466034,28,10,0.18867925,6,53,3,11,0.20754717,44,0,15.119568,13.894823,8.8678188,8.0197449,1,328.452,24,0,0,21,0,0,0,0,3,0,0,25,17.689871,14.982763,11.379918,9.408721,0,0.42571631,5.643856,118,1.9589331,1.6183188,-1.6183188,0.18381086,0.19015796,89.573105,36.971172,0,8.458519,0,14.708499,0,50.613747,126.21886,0,0,0,27.133842,2.503756,0.87549579,0.57967693,0.083209254,0.12450421,0.42032304,0.041294955,311.83542,206.47021,29.637598,44.346096,149.71129,14.708499,1.6160001,-1.618,1.6160001,-1.618,0.18378712,0.19035846,0.87549579,0.57967693,0.083209254,0.12450421,0.42032304,0.041294955,311.83542,206.47021,29.637598,44.346096,149.71129,14.708499,0.18378712,0.19035846,20.313601,9.6297579,6.046401,16.322786,7.6594744,4.7741184,5.2093315,58.036205,34.441795,9.7516632,2,0,0,0,19,27.133842,0,0,0,279.41147,25.670774,0,4.6630001,0,13.433075,65.19297,0,16.417963,3.185575,0,88.215919,74.248398,133.30406,9.6323004,58.724319,0,13.232388,12.839799,0,144.82114,31.07626,133.30406,43.369999,0.67232871,356.18152,488.52887,5.585,3.2227998,-175.01532,-1397.0857,-110.03026,-9.7532997,9.7532997,-0.34171,74.20549,17.478712,-1.7120761,39.872368,0.02758684,-0.26129186,0.65155149,4.9419408,0.82504302,11.233332,41.584442,3.5626276,-175.53394,-1374.4015,-87.584244,-9.6935797,9.6935797,-0.36113,0.58660519,4942.5225,3.8791661,3.1876628,-164.83127,-1376.5852,-105.48116,-9.8294201,9.8294201,-0.44064999,611.06921,416.50098,194.56825,578.63806,32.431145,673.06555,314.81143,221.93271,358.25412,0.68159378,0.31840625,0.94692719,0.053072784,1.1014556,0.5151813,389.25266,0.9290607,0.11749856,3.6013954,2.0312195,1.2344886,353.53125
mol1371,S1c2[nH0][nH0]c([nH0]2NC1c1ccc(O)c(OC)c1)c1ccc(OCC)cc1,133,15,0.46666667,0.875,8,3.6103868,9.0765009,1802,41,17,44,77.342804,1.757791,18,8,0.17021276,17,47,0,8,0.17021276,30,0,15.156005,10.825909,9.0601501,4.8051829,0,370.43298,26,0,0,18,0,0,0,4,3,0,1,29,18.095648,12.275657,12.690203,6.473093,0,0.42228913,5.8579812,140,1.3175076,2.115401,-2.115401,0.10278034,0.16888933,40.002354,78.859833,30.658073,11.190562,23.490797,0,0,94.485641,32.015522,18.842079,0,3.8753545,0,12.775052,0.88405037,0.46792567,0.04809542,0.1159496,0.53207433,0.067854181,306.05408,161.99365,16.650408,40.141205,184.20161,23.490797,2.1129999,-2.1170001,2.1129999,-2.1170001,0.10269759,0.16863486,0.88405037,0.46792567,0.04809542,0.1159496,0.53207433,0.067854181,306.05408,161.99365,16.650408,40.141205,184.20161,23.490797,0.10269759,0.16863486,19.322235,8.56633,4.0775623,15.428821,6.7746944,3.2025988,4.0202131,53.388275,28.429726,10.048658,3,0,0,2,14,18.842079,0,0,9.4210396,230.63812,54.740257,13.566921,3.2735,47.385002,52.990814,0,20.926258,3.185575,36.076946,0,129.01579,2.3471277,81.275841,9.9356499,0,82.487587,0.69307917,21.262987,23.401724,123.50229,20.926258,100.92942,81.43,0.79436773,346.19528,466.32434,3.5899999,5.1808748,-196.48605,-1386.3435,61.73111,-8.40201,8.40201,-0.67830002,78.680077,21.894678,4.1330938,48.362206,0.010788819,-5.1383772,-0.2538633,6.1467094,0.1871447,2.5195582,44.229111,4.6954894,-198.50694,-1384.5129,-4.6442399,-8.7703304,8.7703304,-0.53197002,0.68964553,8099.5601,4.6760149,5.7565942,-178.75427,-1354.1775,34.465111,-8.7782497,8.7782497,-0.91501999,629.98737,388.15176,241.8356,559.27795,70.709381,820.16467,511.96594,146.31616,308.1987,0.61612624,0.38387373,0.88776064,0.11223937,1.3018748,0.81266069,377.29172,1.0840288,0.065616742,4.811204,1.7453717,1.2324266,341.71875
mol1372,O=[N+]([O-])c1ccc2c([nH0](c(c3ccccc3)c2OC(=O)OCC)C(=O)C)c1,133,11,0.45454547,0.83333331,6,3.1992323,9.2698612,1682,45,15,43,71.108986,1.6536974,16,9,0.2,16,45,3,9,0.2,26,0,14.669826,11.325909,8.174696,5.6058245,0,368.345,27,0,0,19,0,0,0,2,6,0,0,29,19.551678,12.982763,12.934759,7.5672803,0,0.40063059,5.8579812,140,1.8748209,2.2132401,-2.2132401,0.18599536,0.13200052,73.266884,75.032288,8.458519,0,12.949531,6.6995511,20.958479,31.002581,61.274521,0,0,13.566921,52.505482,0,0.70009691,0.44515866,0.18574546,0.29990312,0.55484134,0.11415765,249.03479,158.3495,66.072403,106.67996,197.36525,40.607563,2.211,-2.214,2.211,-2.214,0.18634102,0.13188799,0.70009691,0.44515866,0.18574546,0.29990312,0.55484134,0.11415765,249.03479,158.3495,66.072403,106.67996,197.36525,40.607563,0.18634102,0.13188799,21.702734,9.6668653,4.7755103,15.232644,6.6847405,3.265883,3.7713432,51.120689,26.475311,9.6906748,2,0,0,0,14,27.133842,0,0,0,215.78844,101.40374,0,4.4119,10.999887,24.04681,10.999887,71.861267,23.862217,0,0,151.8049,0,98.51442,9.7978897,65.809937,12.898981,50.935009,5.2434282,13.416171,141.14548,35.988361,66.652031,103.35,0.79981863,355.71475,460.53564,4.5549998,9.7192421,-216.13168,-1557.5927,-60.625439,-9.2900105,9.2900105,-1.30076,75.108086,11.087412,-7.1464787,42.121616,0.13293417,-3.1236367,0.70995557,6.1145344,0.43824738,14.941635,49.268097,7.8235292,-216.72531,-1541.9977,-74.224083,-9.1964397,9.1964397,-1.2181,1.5947623,5717.9507,3.9399691,9.4356537,-198.62616,-1528.6888,-100.88026,-9.2815104,9.2815104,-1.36369,604.802,367.92661,236.8754,445.95358,158.84842,813.48578,524.44214,131.05122,289.04361,0.60834223,0.39165774,0.7373547,0.2626453,1.3450447,0.86713028,367.3334,1.1080128,0.09089797,3.1334002,2.8054416,0.94469792,332.4375
mol1375,O=C(C=[N+]([O-])c1ccc(N(C)C)cc1)c1ccc(cc1)C(=O)C=[N+]([O-])c1ccc(N(C)C)cc1,133,21,0.47619048,0.90909094,11,4.1454158,9.8287163,4369,53,18,60,93.99057,1.5665095,26,12,0.19354838,18,62,4,14,0.22580644,40,0,19.504751,16.082903,10.514528,6.5414519,0,458.51797,34,0,0,26,0,0,0,4,4,0,0,36,24.827698,18.518297,16.150774,9.382143,0,0.33644459,6.1699252,172,1.3478317,3.0376868,-3.0376868,0.082078889,0.1809566,118.02043,51.184631,8.5307722,0,63.807972,0,0,141.97437,49.019615,0,0,0,27.133842,33.931049,0.74701744,0.51065135,0.12371264,0.25298256,0.48934865,0.12926991,368.72983,252.05888,61.064888,124.87286,241.54381,63.807972,3.0320001,-3.0339999,3.0320001,-3.0339999,0.08212401,0.18127884,0.74701744,0.51065135,0.12371264,0.25298256,0.48934865,0.12926991,368.72983,252.05888,61.064888,124.87286,241.54381,63.807972,0.08212401,0.18127884,28.569445,13.5168,8.2580643,20.39813,9.5447054,5.7861133,5.7262988,70.70462,37.535381,13.050742,4,0,0,0,20,61.064888,0,0,0,370.31586,43.715244,0,4.0096002,6.2486277,19.468395,34.428715,53.672276,54.095581,131.58875,0,211.71822,0,11.02699,13.53438,55.817604,0,59.920906,6.37115,11.02699,211.71822,11.375222,166.01747,98.120003,0.72975492,493.60269,628.31775,4.7119999,4.4717684,-250.9976,-1950.3831,109.1618,-8.5717297,8.5717297,-0.67725003,131.83681,29.504042,-2.1583214,78.013039,0.18439505,-30.200994,2.5291784,5.8452115,1.6079795,15.760945,80.171364,4.3283319,-251.52971,-1935.5398,120.69676,-8.7807102,8.7807102,-0.70990002,2.4311333,19408.766,6.5061007,3.9988225,-229.7836,-1911.8134,48.483318,-8.9168596,8.9168596,-0.72487003,800.48602,496.78928,303.69672,650.66003,149.82594,1506.2651,921.41583,193.09258,584.8493,0.62060958,0.37939042,0.81283128,0.18716873,1.8816882,1.1510705,497.3497,1.0176568,0.026916305,7.2185235,1.2581984,1.1842846,450.5625
mol1376,[S+2]([O-])([O-])(O)c1cc([N+](=O)[O-])ccc1C,133,6,0.5,1,3,2.5130603,7.33605,287,20,6,21,41.326057,1.9679074,7,4,0.19047619,6,21,1,4,0.19047619,14,0,7.9842162,4.2320509,4.9868841,2.2380338,0,217.201,14,0,0,7,0,0,0,1,5,0,1,14,10.930721,4.8533711,6.3203859,3.0436769,0,0.59167278,4.8073549,70,2.6739616,1.3239254,-1.3239254,0.23155755,0.22452363,25.051062,29.356905,23.767687,0,0,6.6995511,4.1846013,31.002581,0,0,0,32.016521,44.139931,0,0.55641055,0.54611999,0.38812,0.44358945,0.45387998,0.055469457,109.17824,107.15903,76.156456,87.040604,89.059807,10.884152,1.325,-1.324,1.325,-1.324,0.23169811,0.22432025,0.55641055,0.54611999,0.38812,0.44358945,0.45387998,0.055469457,109.17824,107.15903,76.156456,87.040604,89.059807,10.884152,0.23169811,0.22432025,12.071428,4.2448978,2.994329,10.462641,3.6355202,2.541126,2.716939,24.997551,15.384449,4.7826009,3,0,0,1,7,32.016521,0,0,0,87.255112,52.143383,16.008261,0.58421999,22.930752,55.257305,8.583149,50.935009,3.185575,1.5507339,0,52.929554,0,36.082764,4.7238002,55.257305,22.930752,52.485741,3.185575,2.7567475,52.929554,0,41.909164,100.19,0.9689588,196.21884,224.15918,1.071,4.4008751,-129.77467,-642.80402,-96.35453,-10.92355,10.92355,-1.65661,22.484299,6.6033564,-9.7128506,15.0059,0.0016092515,-10.613715,0.9680317,2.3377051,1.8380989,-2.4323044,24.71875,3.819109,-131.39609,-633.1283,70.956284,-11.08561,11.08561,-2.2366199,1.4438078,1614.6711,2.7265353,3.83656,-119.29305,-618.94708,-108.10475,-10.94701,10.94701,-1.59858,363.03601,170.61862,192.41739,195.353,167.68303,226.06969,254.76062,21.798763,28.690943,0.46997714,0.53002286,0.53810912,0.46189088,0.62271971,0.70175028,197.06116,1.3133848,0.057037883,2.163702,1.792497,0.51674843,165.375
mol1378,O=C1N(C)C(O)c2ccccc21,133.2,5,0.40000001,0.66666669,3,2.1719592,6.8984656,172,19,6,21,33.180016,1.5800008,9,2,0.090909094,6,22,1,2,0.090909094,15,0,6.6894269,5.3867512,3.7573676,2.3660254,0,163.17599,12,0,0,9,0,0,0,1,2,0,0,13,8.7151785,6.1378284,5.7152143,3.3164966,0,0.68129086,4.7004399,64,2.1647322,1.1724515,-1.1724515,0.21910881,0.31402656,40.451927,21.326929,0,9.3959408,10.324173,12.949531,0,12.254904,36.764713,0,0,0,13.566921,7.7675405,0.72932363,0.42689914,0.12945466,0.27067637,0.57310086,0.14122172,120.19441,70.35408,21.334461,44.608166,94.448502,23.273705,1.173,-1.1720001,1.173,-1.1720001,0.21909633,0.31399319,0.72932363,0.42689914,0.12945466,0.27067637,0.57310086,0.14122172,120.19441,70.35408,21.334461,44.608166,94.448502,23.273705,0.21909633,0.31399319,8.5917158,3.0470915,1.2345679,6.3585672,2.1864231,0.86442506,1.1585431,24.545137,12.776863,4.4819546,2,0,0,1,8,13.566921,0,0,0,114.50005,12.949531,13.566921,0.85860002,25.385227,8.3830976,0,0,30.233366,32.897186,0,70.572739,6.0398216,0,4.36063,23.862217,28.509541,0,12.410972,0,70.572739,5.2587838,32.897186,40.540001,0.7559157,164.80258,215.86534,0.72399998,2.8270772,-92.0709,-461.6741,-36.92448,-9.8693199,9.8693199,-0.46531999,29.558937,13.468885,-1.842696,13.775304,0.030116415,-2.1671586,-0.38335365,1.4167737,1.1107986,1.2512116,15.618,2.948561,-92.347092,-460.72372,-58.15593,-9.9612999,9.9612999,-0.62268001,0.30179426,868.9953,2.3077066,2.7691214,-84.758018,-449.92163,-56.524689,-9.7235603,9.7235603,-0.61984998,341.48154,218.95261,122.52892,261.13251,80.34903,256.83142,143.6039,96.423691,113.22752,0.64118433,0.35881567,0.76470459,0.23529539,0.75210923,0.42053196,180.52312,1.0125328,0.057801981,2.3413959,1.3719335,0.56291938,161.15625
mol1382,O=[N+]([O-])c1cc(ccc1C=Nc1ccccc1)C=Nc1ccccc1,133.5,15,0.46666667,0.875,8,3.6387534,8.9675674,1724,34,18,40,61.080315,1.5270079,15,5,0.11904762,18,42,3,7,0.16666667,21,0,13.318392,11.160254,7.6891179,6.1367512,0,329.35898,25,0,0,20,0,0,0,3,2,0,0,27,17.484917,13.493353,12.220346,8.9158163,0,0.42433795,5.7548876,124,1.4154668,1.6325805,-1.6325805,0.17165281,0.15822394,45.746735,83.616463,0,0,0,6.6995511,0,63.483059,85.784325,0,0,0,45.2962,0,0.84273559,0.58846968,0.13700119,0.1572644,0.41153029,0.02026321,278.63058,194.56358,45.2962,51.99575,136.06276,6.6995511,1.636,-1.632,1.636,-1.632,0.17114915,0.15808824,0.84273559,0.58178985,0.13700119,0.1572644,0.41821015,0.02026321,278.63058,192.35504,45.2962,51.99575,138.27129,6.6995511,0.17114915,0.15808824,19.753086,10.364081,6.2823148,12.791215,6.5776005,3.9270327,3.3654201,50.105896,20.294106,9.7476263,2,0,0,0,18,11.365152,0,0,0,254.55455,54.029701,0,5.0960002,0,7.0856161,34.428715,50.935009,6.37115,33.57106,0,229.36139,0,8.2702427,10.04884,7.0856161,33.57106,50.935009,6.37115,8.2702427,229.36139,0,34.428715,70.540001,0.73112589,330.62634,450.4819,5.1399999,5.0532084,-174.44145,-1158.8584,136.5676,-9.3066797,9.3066797,-1.3779,76.225082,6.2344856,-3.5177875,51.83746,0.010657714,-4.0092435,1.0049791,3.6272807,0.27060294,13.510223,55.355244,5.1577716,-174.67674,-1153.4882,136.60851,-9.2158899,9.2158899,-1.41956,1.1493231,7932.7192,4.9076805,4.8349347,-159.11389,-1137.3207,114.77118,-9.4844799,9.4844799,-1.43222,617.24207,320.09909,291.94757,525.06488,92.1772,523.68207,476.45844,28.151508,47.22366,0.5185957,0.47298715,0.85066283,0.14933719,0.84842253,0.77191502,356.26328,1.0258907,0.046538949,5.1804376,1.148873,1.1175699,321.04688
mol1387,O=C1OC(c2ccccc2)(c2ccccc2)C2(OC(C)(C)C1CC2)C,134,8,0.5,1,4,2.8105204,9.0717583,1184,55,12,49,62.219299,1.2697816,24,5,0.096153848,12,52,1,5,0.096153848,39,0,14.989811,13.765066,8.9311399,7.9105191,1,336.431,25,0,0,22,0,0,0,0,3,0,0,28,17.708897,15.294683,11.890412,9.8441534,0,0.43513325,5.8073549,144,1.8050351,1.6892135,-1.6892135,0.15939079,0.21515062,59.715405,42.653858,0,0,0,14.708499,0,78.062737,122.54904,0,0,0,16.070677,2.503756,0.90102142,0.65182781,0.055237655,0.098978586,0.34817219,0.043740932,302.98105,219.18622,18.574432,33.282932,117.07777,14.708499,1.6900001,-1.686,1.6900001,-1.686,0.1591716,0.2153025,0.90102142,0.65182781,0.055237655,0.098978586,0.34817219,0.043740932,302.98105,219.18622,18.574432,33.282932,117.07777,14.708499,0.1591716,0.2153025,18.367348,6.5578513,2.8359375,14.467801,5.1107216,2.1924849,2.9576361,57.129032,31.026968,9.7930164,2,0,0,0,21,16.070677,0,0,0,284.55292,17.212255,0,4.7624002,0,7.7454643,45.861992,0,10.781946,0,0,176.43184,37.736813,99.978043,9.6166,45.861992,0,4.4107962,6.37115,0,214.16866,7.7454643,99.978043,35.529999,0.69676805,336.26398,482.84503,5.2620001,3.5421464,-177.88412,-1516.0889,60.99091,-6.46559,6.46559,-2.12182,309.80933,149.94884,-0.89166826,95.169914,0.24074815,1.8008053,2.8940709,34.038029,0.28785324,28.165874,95.931953,2.8584852,-178.30495,-1480.8396,81.855881,-6.4295998,6.4295998,-2.5464399,0.29887292,3544.7405,3.2459679,3.2827358,-167.00714,-1485.5408,59.00716,-6.5036201,6.5036201,-2.51811,544.14227,336.59198,207.55029,507.36188,36.780392,568.84045,349.92978,129.04169,218.91064,0.61857349,0.38142651,0.93240666,0.067593336,1.0453892,0.64308512,350.81174,1.0031019,0.23449412,2.733007,2.1109412,1.3234475,335.39062
mol1388,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1,134,15,0.46666667,0.875,8,3.6337068,9.9099007,3367,59,23,47,86.09758,1.8318633,13,7,0.14,23,50,3,7,0.14,24,0,17.837925,12.005553,11.020103,6.8034182,0,479.42499,34,0,0,22,0,0,0,3,8,0,1,37,24.457455,14.38854,16.196415,9.7491493,0,0.34317648,6.2094536,182,1.5123746,3.0720408,-3.0720408,0.10977775,0.1517615,77.946503,63.506084,0,0,8.458519,32.741776,4.1846013,49.019615,54.162773,0,0,0,81.429016,37.918884,0.59759218,0.54359502,0.29154199,0.40240782,0.45640495,0.11086582,244.63498,222.53029,119.3479,164.73279,186.83748,45.384895,3.0739999,-3.069,3.0739999,-3.069,0.10962915,0.15184098,0.59759218,0.54359502,0.29154199,0.40240782,0.45640495,0.11086582,244.63498,222.53029,119.3479,164.73279,186.83748,45.384895,0.10962915,0.15184098,27.046019,11.588477,5.95684,19.290987,8.1745214,4.169281,4.6380758,60.004311,26.07369,11.913478,4,0,0,0,19,56.468704,0,0,0,226.35278,117.29295,0,4.2217999,0,87.627129,6.8792672,101.87002,29.804539,12.835588,0,237.99579,0,5.513495,11.70161,95.939255,19.596598,104.97148,5.9423227,14.147891,229.36139,5.6876111,6.8792672,168.88,0.88163137,409.36777,543.79303,4.2680001,4.7124887,-275.88345,-2100.429,56.59832,-10.40953,10.40953,-1.92335,83.271469,16.248043,-8.4398336,53.769596,0.12228978,-19.043013,1.0997821,6.2229524,1.2477741,5.8088078,62.209431,5.9170017,-277.76535,-2072.0554,176.59521,-10.44248,10.44248,-2.02824,1.8178607,11314.378,4.8579721,4.8046236,-252.27986,-2046.2281,22.107349,-10.48875,10.48875,-1.9313999,687.67944,346.95291,340.72656,433.02777,254.6517,1066.5332,1045.6898,6.2263436,20.843412,0.50452709,0.49547294,0.62969422,0.37030581,1.5509162,1.5206064,433.86612,1.2379246,0.083120681,4.0381346,2.5441463,1.1642208,387.28125
mol1389,O=C(OC)Oc1ccccc1C(=O)O,134,7,0.42857143,0.75,4,2.6747155,7.3218002,308,18,6,22,33.968529,1.5440241,8,6,0.27272728,6,22,2,6,0.27272728,14,0,7.3896079,5.309401,3.729826,2.0773504,0,196.15799,14,0,0,9,0,0,0,0,5,0,0,14,10.552042,6.1378284,6.6470656,2.9831634,0,0.59167278,4.8073549,64,2.4787591,1.561648,-1.561648,0.26340315,0.20966749,24.997658,32.066242,8.458519,0,10.324173,14.708499,20.958479,24.509808,24.509808,0,0,13.566921,18.574432,7.7675405,0.57144707,0.44366187,0.19910437,0.42855296,0.55633813,0.22944859,114.54204,88.928513,39.908894,85.900047,111.51357,45.99115,1.562,-1.5599999,1.562,-1.5599999,0.2631242,0.20961538,0.57144707,0.44366187,0.19910437,0.42855296,0.55633813,0.22944859,114.54204,88.928513,39.908894,85.900047,111.51357,45.99115,0.2631242,0.20961538,12.071428,5.7777777,3.5918367,8.6939182,4.0449219,2.4602857,2.5118728,25.184343,14.493656,4.7786608,3,0,0,2,6,13.566921,0,0,0,101.10094,49.133011,27.133842,1.53,10.999887,17.548782,10.999887,25.385227,27.047791,35.383869,0,70.572739,0,29.105644,4.6434302,58.724319,10.999887,25.385227,8.4290028,0,70.572739,17.548782,35.383869,72.830002,0.83699393,200.44208,234.36012,1.8,5.935154,-124.21263,-622.15076,-178.16203,-10.36344,10.36344,-0.89278001,45.370804,12.315253,-3.6243179,23.200813,0.068627521,-3.8984859,0.20426272,2.1602995,0.21176954,7.421545,26.825132,5.5742769,-124.65578,-614.62573,-181.21246,-10.03462,10.03462,-0.83287001,0.77125019,1269.7566,2.544235,5.7092609,-115.25527,-610.42023,-180.05611,-10.39004,10.39004,-0.89384001,375.71179,218.1266,157.58521,242.40555,133.30626,340.71375,245.83292,60.541397,94.880829,0.58056891,0.41943106,0.64519012,0.35480988,0.90684867,0.65431249,202.52982,1.1537645,0.21013889,2.2431283,1.5585356,1.0282704,170.01562
mol1392,S1c2[nH0][nH0]c([nH0]2N=C1c1cccc2ccccc21)COc1ccccc1,134,14,0.5,1,7,3.5570376,9.0826302,1776,40,21,40,65.13559,1.6283898,14,4,0.090909094,22,44,1,4,0.090909094,21,0,14.557158,11.13531,9.0711823,5.8356042,0,358.42499,26,0,0,20,0,0,0,4,1,0,1,30,17.346724,13.23384,12.882143,8.3577385,0,0.43230852,5.9068904,144,1.1707585,1.6201681,-1.6201681,0.13476972,0.20795996,2.2085397,68.173927,23.626905,11.190562,13.166624,0,0,48.687504,122.54904,18.842079,9.4210396,0,0,2.503756,0.95108664,0.63053167,0.0078152018,0.048913386,0.36946833,0.041098185,304.69958,202.00342,2.503756,15.670381,118.36655,13.166624,1.62,-1.619,1.62,-1.619,0.1345679,0.20815319,0.95108664,0.63053167,0.0078152018,0.048913386,0.36946833,0.041098185,304.69958,202.00342,2.503756,15.670381,118.36655,13.166624,0.1345679,0.20815319,18.055555,8.1632652,3.8058028,12.70432,5.6562176,2.6080689,2.7637846,52.6371,22.800898,10.348335,3,0,0,0,17,28.263119,0,0,0,238.14665,43.995075,0,4.3642998,10.999887,36.224491,0,0,5.513495,17.356087,0,216.86414,0,58.389229,10.2742,0,62.76548,0.69307917,10.756924,5.1459289,232.64447,1.1219065,32.21954,52.299999,0.77336037,320.36996,463.46439,5.0960002,5.444663,-177.37891,-1274.7896,179.04567,-9.1189899,9.1189899,-1.0876499,83.792519,19.750828,2.7335773,47.733704,0.010851975,-2.3709953,0.022984033,6.0037656,0.54537195,10.270385,45.000126,5.4317317,-179.13327,-1272.3574,111.25704,-8.9700804,8.9700804,-0.98088998,0.48273906,6279.2192,4.1855612,5.6654315,-160.8372,-1241.9913,156.19316,-9.2602196,9.2602196,-1.4233,612.37726,294.16962,318.20761,595.49945,16.877769,476.55481,515.1781,24.037979,38.623322,0.48037323,0.5196268,0.97243893,0.027561067,0.77820462,0.84127575,358.54904,1.0892308,0.12447302,3.9932208,2.000634,1.4088377,329.0625
mol1395,Clc1ccc(Cl)c(NN=C(C#N)c2scc([nH0]2)c2ccccc2)c1,134,13,0.46153846,0.85714287,7,3.5056992,8.8579779,1481,34,17,34,60.267586,1.7725761,10,5,0.1388889,17,36,1,6,0.16666667,17,1,14.530325,9.1961527,8.5087996,4.6873927,0,373.267,24,0,0,17,2,0,0,4,0,0,1,26,16.940947,11.112519,11.669035,6.7659864,0,0.43739632,5.7004399,122,1.4603705,1.4538963,-1.4538963,0.12465336,0.17659637,4.5197463,64.982933,20.299505,35.079182,0,0,0,38.973251,134.66937,0,31.038883,0,5.6825762,0,0.98304951,0.62749273,0.016950494,0.016950494,0.37250727,0,329.5629,210.36409,5.6825762,5.6825762,124.88137,0,1.4529999,-1.454,1.4529999,-1.454,0.12456986,0.17675379,0.98304951,0.62749273,0.016950494,0.016950494,0.37250727,0,329.5629,210.36409,5.6825762,5.6825762,124.88137,0,0.12456986,0.17675379,18.781065,9.087347,5.0192595,15.095017,7.2298927,3.9641559,4.5473065,48.247929,16.69207,9.9819279,3,0,0,1,16,32.846104,0,0,9.4210396,254.72456,28.774267,0,5.509284,0,37.430504,0,47.661102,0.92957383,16.663008,0,169.90501,0,112.33173,10.04647,0,64.507896,0,17.531321,33.588512,156.96149,2.7567475,109.57497,61.07,0.85637921,335.24545,435.86649,5.006,3.134984,-176.93292,-1106.2809,160.87424,-8.66712,8.66712,-1.19359,65.12262,12.868373,1.5404344,44.097481,9.836028e-05,-4.6365204,0.70251024,3.6798863,0.54143125,3.7742708,42.557045,2.3933237,-176.82079,-1102.8096,139.63103,-8.9504499,8.9504499,-1.37035,0.6278528,8314.7227,4.7196965,2.5807607,-157.52264,-1073.4725,159.96756,-8.9343395,8.9343395,-1.55726,599.11438,255.13388,343.98047,594.67725,4.4370804,370.70953,500.14758,88.846581,129.43805,0.42585173,0.57414824,0.99259394,0.0074060662,0.61876255,0.83481157,354.83734,1.1199759,1.2917601e-05,4.8623347,1.6415313,0.017475747,333.28125
mol1396,O=[N+]([O-])c1ccc2cc(OC)ccc2c1,134,9,0.44444445,0.80000001,5,2.8476796,7.4918609,368,22,10,24,38.701141,1.6125475,9,3,0.12,11,25,1,3,0.12,13,0,8.1360598,6.4641018,4.4271955,3.2260678,0,203.19699,15,0,0,11,0,0,0,1,3,0,0,16,10.836499,7.5520415,7.2027087,4.5993195,0,0.59002918,5,76,1.9082549,1.0448933,-1.0448933,0.26004741,0.33294633,49.507465,50.875027,0,0,0,6.6995511,0,41.181789,12.254904,0,0,0,33.931049,2.503756,0.78099221,0.4563081,0.18499187,0.21900776,0.54369187,0.034015894,153.81918,89.871498,36.434803,43.134354,107.08205,6.6995511,1.045,-1.044,1.045,-1.044,0.26028708,0.33333334,0.78099221,0.4563081,0.18499187,0.21900776,0.54369187,0.034015894,153.81918,89.871498,36.434803,43.134354,107.08205,6.6995511,0.26028708,0.33333334,11.484375,4.8884296,2.5714285,7.9726634,3.2955642,1.692084,1.7516283,28.867138,13.010863,5.5586767,0,0,0,0,10,0,0,0,0,138.95451,51.592876,0,2.7565999,10.999887,7.0856161,0,50.935009,0,35.383869,0,111.00504,0,8.0001755,5.7154398,7.0856161,10.999887,50.935009,5.2434282,7.9026761,105.85911,0,35.383869,55.049999,0.78188843,196.95354,259.87976,3.0929999,6.5785799,-116.92966,-608.96088,6.35184,-9.1658096,9.1658096,-1.26051,50.218334,9.2827244,-2.2421768,36.210018,0.00029397086,-7.9521856,0.92081952,3.7987337,0.12673345,0.0057435487,38.452194,6.6524506,-117.19712,-605.35852,16.020861,-9.0814695,9.0814695,-1.3631999,1.0742322,2049.0117,3.1755106,6.6182189,-107.61184,-594.36169,-6.1906199,-9.3029003,9.3029003,-1.3598599,395.06531,234.53458,160.53073,298.12698,96.938309,245.08862,167.59409,74.00383,77.494537,0.59366024,0.40633973,0.75462711,0.24537286,0.62037498,0.42421868,215.20819,1.0585761,0.0073035401,3.055717,1.4207432,0.26114386,191.95312
mol1398,o1c2CCC(C)(c3cc(oc3c2c2ccccc12)C)c1ccccc1,134.5,11,0.45454547,0.83333331,6,3.0940762,9.0317812,1286,49,20,45,54.652901,1.2145089,20,3,0.06122449,21,49,0,3,0.06122449,28,0,14.504212,13.687716,8.8389874,8.0224905,0,328.41098,25,0,0,23,0,0,0,0,2,0,0,29,17.018297,15.604083,12.165651,10.532659,0,0.44574744,5.8579812,146,1.468909,1.5505041,-1.5505041,0.092253372,0.29638132,55.772251,44.8624,33.834076,0,0,0,0,54.167339,116.78691,0,0,0,0,5.0075121,0.98386914,0.56683141,0.016130865,0.016130865,0.43316856,0,305.42297,175.96176,5.0075121,5.0075121,134.46873,0,1.549,-1.55,1.549,-1.55,0.092317626,0.29677418,0.98386914,0.56683141,0.016130865,0.016130865,0.43316856,0,305.42297,175.96176,5.0075121,5.0075121,134.46873,0,0.092317626,0.29677418,17.122473,6.5578513,2.7493491,12.063479,4.5470452,1.8835394,2.1941273,55.419861,25.69614,9.9914207,0,0,0,0,19,0,0,0,0,257.353,38.841591,0,6.2533898,0,0,0,0,17.268791,37.883099,0,192.47542,18.868406,66.652031,9.9870005,19.014692,0,0,17.268791,16.043571,214.16866,0,66.652031,26.280001,0.69212854,310.43048,474.4942,6.1989999,1.2450502,-167.2952,-1322.2759,40.417568,-8.1627703,8.1627703,-0.32106,60.000393,9.2144899,-2.2399158,43.24361,0.026480902,-2.0110795,0.60479963,7.1333447,0.14769609,-0.22233188,45.483524,0.75229979,-167.6266,-1312.162,13.74842,-8.3111095,8.3111095,-0.46662,0.62150562,4188.9814,3.5714567,0.92135173,-156.91026,-1302.5957,18.07029,-8.2895803,8.2895803,-0.39842999,567.43774,368.0542,199.38358,556.09027,11.347487,570.11597,309.04456,168.67062,261.07141,0.64862478,0.35137522,0.98000222,0.019997766,1.0047197,0.5446316,350.62604,0.9941963,0.19305699,3.1717854,2.0500367,1.3936269,330.32812
mol1399,ClCc1c(C)c(C)c(C)c(C)c1CCl,134.5,6,0.33333334,0.5,4,2.3594894,7.3626356,271,25,6,30,38.187168,1.2729056,16,6,0.2,6,30,0,6,0.2,24,0,10.682,8.4142132,5.8106742,4.2071066,1,231.166,14,0,0,12,2,0,0,0,0,0,0,14,10.878315,8.878315,6.5401111,5.1258979,0,0.59167278,4.8073549,68,2.8670244,0.62105578,-0.62105578,0.07756342,0.19382812,90.271217,0,0,0,0,0,0,88.241951,0,59.163895,0,0,0,0,1,0.62019384,0,0,0.37980619,0,237.67706,147.40584,0,0,90.271217,0,0.62400001,-0.62,0.62400001,-0.62,0.07692308,0.19354838,1,0.62019384,0,0,0.37980619,0,237.67706,147.40584,0,0,90.271217,0,0.07692308,0.19354838,12.071428,4.6799998,2.0204082,12.433303,4.8318233,2.0897577,4.2911091,36.148689,18.331312,6.4202323,0,0,0,0,14,0,0,0,0,226.28833,0,0,4.9306798,0,0,0,0,19.113449,0,0,0,0,249.96822,6.4913998,0,0,0,19.113449,0,38.366875,0,211.60135,0,0.75210935,237.67706,307.35687,4.5380001,2.1580024,-108.64381,-630.14258,-29.402571,-9.1528196,9.1528196,-0.12077,45.853813,2.75302,-0.68585736,34.470695,0.024995217,-0.68438333,0.36972004,6.8114843,0.021803232,1.4238994,35.156551,2.5439315,-107.15106,-622.21655,-14.69875,-9.5437298,9.5437298,-0.73597997,0.19987039,1867.7004,2.8424423,1.8910899,-99.870689,-618.49432,-26.95051,-9.2410603,9.2410603,-0.22657999,425.03064,216.36496,208.6657,425.03064,0,135.01173,129.37273,7.6992536,5.6389971,0.50905728,0.49094272,1,0,0.31765175,0.30438447,253.93546,0.99446285,0.094922245,2.1534643,2.1417434,0.66347057,232.45312
mol1400,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.Nc1ccc(C=Cc2ccccc2)c(N)c1,134.5,10,0.60000002,1.5,4,2.9156251,8.6954546,893,45,18,49,87.934227,1.794576,17,8,0.16,18,50,4,9,0.18000001,28,0,16.321247,10.928204,8.7813244,6.2141018,0,439.384,32,0,0,20,0,0,0,5,7,0,0,33,23.836134,13.104083,15.095132,8.8989792,0,0.3448742,6.044394,156,1.056469e-08,3.0562291,-3.0562291,0.10263936,0.11432292,13.399102,87.778542,34.476051,0,18.782692,6.6995511,13.399102,28.926888,98.03923,0,0,0,101.79314,21.069778,0.61885494,0.58871394,0.28952244,0.38114506,0.41128609,0.091622613,262.61981,249.82904,122.86292,161.74426,174.53505,38.881344,3.0550001,-3.0550001,3.0550001,-3.0550001,0.10278232,0.11423896,0.61885494,0.58871394,0.28952244,0.38114506,0.41128609,0.091622613,262.61981,249.82904,122.86292,161.74426,174.53505,38.881344,0.10278232,0.11423896,28.23875,13.777778,8.9506168,19.536709,9.4093151,6.0569458,5.7445951,57.649483,21.032518,11.115478,1,0,0,3,17,0,0,0,35.484978,206.20311,143.74942,13.566921,4.1381998,91.179604,21.256849,0,152.80502,6.37115,0,0,176.43184,35.286369,19.027166,11.87068,21.256849,25.385227,152.80502,11.614578,13.783738,242.22621,35.286369,0,209.73,0.83653718,424.36407,525.24146,4.7360001,2.8258743,-262.85031,-2115.5596,57.628971,-8.3765202,8.3765202,-2.0715201,99.750931,18.885708,-19.803495,44.898556,0.11416041,-7.2793732,2.1706719,5.9262385,2.939374,27.755598,64.702049,4.2284245,-263.44986,-2055.8127,97.121162,-8.5818195,8.5818195,-2.2760999,0.32794222,6904.3721,3.9640579,2.7333937,-238.01559,-2065.2393,16.626829,-8.6108999,8.6108999,-2.1369901,598.04486,280.35477,317.69009,381.1929,216.85199,856.48383,970.54327,37.335331,114.05943,0.46878552,0.53121448,0.63739848,0.36260152,1.4321398,1.6228603,435.32089,1.1445086,0.19095089,3.4682102,1.8069381,1.5155361,383.90625
mol1401,CC(C)(C)C=C=C=C=CC(C)(C)C,134.5,8,0.5,1,4,2.9271252,7.0300875,308,10,0,33,31.920727,0.96729475,20,8,0.25,0,32,4,12,0.375,28,0,9.6547003,9.6547003,4.6547008,4.6547008,0,176.30299,13,0,0,13,0,0,0,0,0,0,0,12,10.535534,10.535534,5.7071066,5.7071066,0,0.5894835,4.5849624,58,3.316098,0.56274778,-0.56274778,0.11929684,0.11485209,76.776947,8.5307722,0,0,0,0,0,40.318302,144.10306,0,0,0,0,0,1,0.6837281,0,0,0.31627187,0,269.72906,184.42136,0,0,85.307716,0,0.56599998,-0.565,0.56599998,-0.565,0.11837456,0.11504425,1,0.6837281,0,0,0.31627187,0,269.72906,184.42136,0,0,85.307716,0,0.11837456,0.11504425,13,5.0242214,12,10.298737,3.895498,9.1350613,3.0860546,36.215858,21.86414,5.9107618,0,0,0,0,13,0,0,0,0,255.49316,0,0,4.1001,0,0,0,0,0,49.253891,0,35.286369,0,199.95609,5.8589001,0,0,0,49.253891,0,35.286369,0,199.95609,0,0.57265669,269.72906,307.86856,6.4159999,0.11271646,-84.011147,-495.86938,62.43137,-8.7558498,8.7558498,-0.10266,21.752794,2.0530896,-0.86283165,17.226868,0.024690198,-0.96252131,0.10025364,2.6562598,0.20387761,-0.3083671,18.089699,0.060514461,-84.2603,-492.11807,70.591682,-8.8177099,8.8177099,-0.2058,0.033197585,2251.8984,3.5739176,0.11577997,-80.063194,-488.36795,61.592098,-8.8319101,8.8319101,-0.23129,469.40201,318.82556,150.57648,469.40201,0,180.45526,85.075706,168.24907,95.379555,0.67921638,0.32078362,1,0,0.38443649,0.18124273,265.5004,0.79449314,0.0865357,3.8112531,1.1601883,1.1211544,221.90625
mol1406,[nH0]1c2c([nH0]c3ccccc13)c1c2cccc1C,134.8,8,0.375,0.60000002,5,2.795819,7.8817501,476,28,16,27,34.559322,1.2799749,10,1,0.033333335,17,30,0,1,0.033333335,13,0,9.4358788,8.5414515,5.7157946,4.8213673,0,218.259,17,0,0,15,0,0,0,2,0,0,0,20,11.405413,9.9911995,8.3433371,6.7103434,0,0.58005506,5.321928,100,1.5311114,0.92416656,-0.92416656,0.10655253,0.26292929,17.213238,56.655907,0,0,0,0,0,45.466026,61.274521,0,0,11.365152,0,0,0.94079876,0.61521447,0.059201259,0.059201259,0.38478553,0,180.6097,118.1057,11.365152,11.365152,73.869141,0,0.92500001,-0.92500001,0.92500001,-0.92500001,0.10594594,0.2627027,0.94079876,0.61521447,0.059201259,0.059201259,0.38478553,0,180.6097,118.1057,11.365152,11.365152,73.869141,0,0.10594594,0.2627027,10.88,4,1.5486419,7.1063418,2.5352666,0.95810801,1.0597924,35.267929,13.57207,6.7260828,2,0,0,0,11,11.365152,0,0,0,146.69353,26.798204,0,3.5856199,0,33.57106,0,0,3.185575,0,0,139.67522,0,33.326015,6.8705001,0,33.57106,0,3.185575,16.172918,123.50229,0,33.326015,25.780001,0.70807445,191.97484,308.24301,3.62043,1.3439215,-107.02016,-645.21008,154.53741,-8.9276505,8.9276505,-0.88749999,95.996124,48.81345,2.4356647,44.453846,0.00012493765,-1.2861364,-5.3430147,8.1610613,0.212209,-0.089340597,42.018181,1.1938982,-107.11687,-644.31299,117.00052,-8.8451099,8.8451099,-0.95498002,0.032524981,2073.7498,3.082422,0.96855044,-97.668312,-628.42627,130.71054,-9.0849705,9.0849705,-0.90745997,431.46362,245.96533,185.49829,403.82462,27.639019,227.51793,171.58592,60.467033,55.932007,0.570072,0.429928,0.93594128,0.064058743,0.52731657,0.39768341,233.17986,0.9423582,0.0054925438,3.2758448,1.6812274,0.24277842,231.60938
mol1412,O=C(O)C=C(C)c1ccc(C)cc1,135,8,0.5,1,4,2.7706435,7.0696483,264,15,6,25,33.023106,1.3209243,12,5,0.2,6,25,2,6,0.23999999,17,0,7.7422132,6.8867512,4.0764484,3.6487174,0,176.215,13,0,0,11,0,0,0,0,2,0,0,13,9.8449354,7.8449349,6.0922241,4.9375238,0,0.6193822,4.7004399,60,2.2977161,1.0013936,-1.0013936,0.28388229,0.32746631,37.847221,21.326929,0,0,10.324173,14.708499,0,41.912434,51.228157,0,0,0,13.566921,7.7675405,0.76662624,0.57617259,0.10738001,0.23337375,0.42382741,0.12599374,152.31474,114.47505,21.334461,46.367134,84.206825,25.032671,1.002,-1.001,1.002,-1.001,0.28343314,0.32767233,0.76662624,0.57617259,0.10738001,0.23337375,0.42382741,0.12599374,152.31474,114.47505,21.334461,46.367134,84.206825,25.032671,0.28343314,0.32767233,11.076923,5.0242214,3.7037036,7.8401842,3.4420218,2.4674478,2.0758526,28.965515,14.076484,5.2392573,2,0,0,2,10,0,0,0,0,144.48499,14.708499,27.133842,2.4829199,0,7.7454643,23.862217,25.385227,6.37115,0,0,91.401497,0,66.652031,5.2465801,23.862217,0,25.385227,6.37115,3.185575,88.215919,7.7454643,66.652031,37.299999,0.69154042,198.68187,254.81517,2.569,5.5470304,-96.024452,-495.28067,-61.357311,-9.5289202,9.5289202,-0.41073999,39.208305,3.513401,-1.8876854,22.758621,0.12404453,-3.8526845,0.10111717,2.1963961,0.18322161,10.514727,24.646307,4.8808031,-96.292519,-490.7912,-61.188679,-9.5167398,9.5167398,-0.51512003,0.66969877,1609.91,3.0225909,5.2677798,-90.013542,-485.7713,-66.464447,-9.6227903,9.6227903,-0.48413,391.17105,224.78282,166.38821,297.00949,94.161552,225.23239,166.55461,58.394604,58.67778,0.57464075,0.42535925,0.75928295,0.24071707,0.57579005,0.42578462,215.52243,0.97364753,0.072252005,2.8842919,1.2823696,0.77528995,180.98438
mol1416,Brc1[nH0]oc2[nH0]cccc21,135,5,0.40000001,0.66666669,3,2.0432658,6.3442574,106,12,9,13,25.841053,1.9877734,3,0,0,10,14,0,0,0,4,0,6.4986873,3.2320509,3.529433,1.4553418,0,199.007,10,0,1,6,0,0,0,2,1,0,0,11,6.9746914,3.8533711,4.8770099,2.0749149,0,0.76016748,4.4594316,52,2.0612402,0.73261255,-0.73261255,0.35399896,0.45513037,16.745916,15.004698,0,6.7432194,0,12.949531,0,68.134659,10.885262,0,0,5.6825762,0,5.9023595,0.8272807,0.63784575,0.081556357,0.17271928,0.36215425,0.091162927,117.51375,90.604851,11.584935,24.534466,51.443363,12.949531,0.73299998,-0.73100001,0.73299998,-0.73100001,0.35334241,0.45554036,0.8272807,0.63784575,0.081556357,0.17271928,0.36215425,0.091162927,117.51375,90.604851,11.584935,24.534466,51.443363,12.949531,0.35334241,0.45554036,6.6942148,2.5599999,1.12,5.6520905,2.1163647,0.90999866,1.1961886,18.612379,7.8056211,4.0667162,2,0,0,0,5,16.567839,0,0,0,97.749886,25.59511,0,2.0585999,0,36.382126,0,0,0,9.7341213,0,62.107349,0,45.954094,4.0228,9.7341213,36.382126,0,0,9.6066246,52.500725,0,45.954094,38.919998,1.1161468,142.04822,178.29823,2.0455301,4.4507036,-82.112442,-331.71313,81.486526,-10.36469,10.36469,-1.04058,15.945294,1.8389417,0.67027593,13.230734,2.3398347e-06,-3.6050055,-0.12938233,1.0049659,0.011333379,3.2747532e-05,12.560458,4.4951992,-82.010025,-332.92841,45.81012,-10.18977,10.18977,-1.10268,0.92587113,1053.6012,2.3009329,4.4367886,-74.81649,-320.39969,73.293381,-10.26993,10.26993,-1.1888,309.32925,112.58978,196.73947,252.99998,56.329269,82.528313,143.81654,84.149681,61.288239,0.36398041,0.63601959,0.81789869,0.18210134,0.26679763,0.46493033,155.1545,1.4695336,1.5188037e-08,1.8752601,1.2987399,0.00023110661,135.42188
mol1419,O=C(OCC1OC(OC2OC=CC3C(OC(=O)c4ccc(OC(=O)C)cc4)C4OC4(COC(=O)C)C32)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C,135.2,20,0.5,1,10,4.0816317,11.148067,10714,84,6,90,136.81314,1.5201461,38,25,0.26595744,6,94,8,25,0.26595744,80,0,29.000288,21.651817,16.179914,9.7438526,1,734.65997,52,0,0,34,0,0,0,0,18,0,0,56,37.904682,23.126509,24.587969,11.344495,0,0.24876592,6.8073549,276,1.3878154,5.525908,-5.525908,0.05323356,0.064998582,218.5072,115.13805,29.429573,22.309816,0,102.9595,0,49.019615,12.254904,0,0,0,97.472198,25.037561,0.6645444,0.27343625,0.18227136,0.33545563,0.72656375,0.15318426,446.65918,183.78429,122.50977,225.46925,488.34415,102.9595,5.527,-5.5229998,5.527,-5.5229998,0.053193413,0.065000907,0.6645444,0.27343625,0.18227136,0.33545563,0.72656375,0.15318426,446.65918,183.78429,122.50977,225.46925,488.34415,102.9595,0.053193413,0.065000907,43.128826,18.961927,10.5024,35.688049,15.629661,8.633584,10.726771,99.614136,69.323868,17.168186,10,0,0,0,26,102.47971,0,0,0,408.46234,131.44806,0,1.0537,10.999887,54.21825,309.03708,41.852516,35.869385,0,0,107.91696,0,205.19952,16.522551,277.03439,10.999887,8.8215923,64.2939,0,107.91696,96.070763,199.95609,224.32001,0.83776551,672.12842,876.92792,0.53921998,4.777729,-461.50192,-4788.3848,-637.05261,-9.6216002,9.6216002,-1.0398999,136.37369,54.514389,-14.597817,56.503605,0.063591406,-5.1005907,0.80332899,8.0566339,3.9600418,16.432133,71.101418,4.3470283,-463.19141,-4684.9692,-601.57043,-9.6710501,9.6710501,-1.1011699,0.92501819,26025.832,5.9519482,4.5257134,-429.23041,-4724.0664,-628.5097,-9.7170296,9.7170296,-1.04431,1024.3389,731.41174,292.92709,716.16858,308.17029,4042.5129,1617.8364,438.48468,2424.6765,0.71403301,0.28596699,0.69915205,0.30084798,3.9464605,1.5793957,725.48535,1.1486914,0.10253188,5.4677792,2.321847,1.7508157,639.5625
mol1420,O=C1OC(Cc2cc(C)ccc12)(C(=O)OC)C(=O)OC,135.3,8,0.5,1,4,2.8212605,8.3965826,721,37,6,34,50.858025,1.4958242,14,7,0.2,6,35,3,7,0.2,26,0,11.388647,8.9391575,5.9405065,3.6951406,1,278.25998,20,0,0,14,0,0,0,0,6,0,0,21,14.913849,9.7925291,9.4407244,4.7161622,0,0.48464775,5.3923173,104,2.2588215,1.9786549,-1.9786549,0.15423019,0.15967034,82.232101,38.388474,0,0,0,14.708499,29.416998,33.211121,26.718348,0,0,0,43.204517,5.0075121,0.66162795,0.39628592,0.17667361,0.33837205,0.60371411,0.16169845,180.55003,108.1415,48.212032,92.337532,164.74606,44.125496,1.98,-1.979,1.98,-1.979,0.15404041,0.15967661,0.66162795,0.39628592,0.17667361,0.33837205,0.60371411,0.16169845,180.55003,108.1415,48.212032,92.337532,164.74606,44.125496,0.15404041,0.15967661,16.371881,6.405827,2.9789076,12.461854,4.8002605,2.2067959,2.9910073,38.787102,23.926897,6.9889212,3,0,0,0,11,40.700764,0,0,0,170.5849,51.636765,0,0.79268998,0,23.236393,80.724098,0,33.418941,89.636139,0,52.929554,0,33.326015,6.7061501,104.58631,0,0,9.5567245,0,71.797958,23.236393,104.09375,78.900002,0.80438721,272.88757,345.92792,1.813,7.6006088,-169.4482,-1083.5709,-210.7254,-10.02446,10.02446,-0.73424,59.189175,11.364746,3.4832823,40.080734,0.0823135,-3.290503,0.49907994,3.4324284,0.66866416,3.7298734,36.59745,7.3442216,-170.0218,-1074.5433,-208.14902,-10.03987,10.03987,-0.93496001,1.0274671,2661.9814,3.0929801,7.2825108,-157.69481,-1064.6672,-216.01427,-10.07126,10.07126,-0.77538002,494.97675,335.16006,159.81668,383.38187,111.59488,663.61694,316.27722,175.34338,347.33972,0.67712283,0.32287714,0.77454519,0.22545479,1.3407032,0.63897389,285.85269,1.1085366,0.22818694,2.9742284,1.5675673,1.4207567,251.01562
mol1422,OC1CCC2(C)C(=CCC3C4CCCC4(C)CCC32)C1,135.5,9,0.44444445,0.80000001,5,2.871006,8.3704844,699,40,0,50,54.275471,1.0855094,30,3,0.056603774,0,53,1,3,0.056603774,52,0,13.197926,12.750712,8.9045944,8.6463957,0,274.448,20,0,0,19,0,0,0,0,1,0,0,23,13.957819,12.957819,9.5284405,8.9510899,0,0.51481563,5.523562,120,1.6233283,1.1313263,-1.1313263,0.18543637,0.34603089,115.16542,13.4357,0,0,10.324173,0,0,69.610504,60.66011,0,0,0,0,7.7675405,0.93467832,0.49839845,0.028045362,0.065321662,0.50160152,0.037276298,258.87173,138.03816,7.7675405,18.091713,138.92529,10.324173,1.135,-1.131,1.135,-1.131,0.18502203,0.34571177,0.93467832,0.49839845,0.028045362,0.065321662,0.50160152,0.037276298,258.87173,138.03816,7.7675405,18.091713,138.92529,10.324173,0.18502203,0.34571177,13.648394,4.4967132,1.8888888,13.104808,4.3079767,1.8066547,2.8227603,54.245789,32.796211,8.1917372,1,0,0,1,19,0,0,0,0,234.19452,0,13.566921,4.7002001,25.385227,0,6.4686494,0,13.232388,3.185575,0,17.643185,169.81564,66.652031,8.2326803,0,25.385227,13.232388,9.6542244,0,187.45883,0,66.652031,20.23,0.64562839,276.96344,425.08664,3.9890001,1.7230371,-137.39072,-1145.2478,-84.433311,-9.3318996,9.3318996,1.1653301,71.272713,17.264071,-0.70101458,40.037785,0.066531613,-2.7977819,0.15490669,8.0440493,0.03823828,5.7053685,40.7388,1.4870393,-137.7916,-1129.3184,-42.200531,-9.6538801,9.6538801,0.73940998,0.36138162,3021.2405,3.3178949,1.5770327,-130.49756,-1131.4377,-75.710747,-9.4888897,9.4888897,1.02307,492.37561,384.41837,107.95724,446.01202,46.36359,436.31485,122.09964,276.46112,314.21521,0.78074211,0.21925791,0.90583694,0.094163053,0.88614225,0.24798068,316.0321,0.90102965,0.15699309,3.0420024,1.5100662,1.205313,304.59375
mol1424,O=[N+]([O-])c1cc([N+](=O)[O-])c(OCCO)cc1OCCO,135.5,10,0.5,1,5,3.0673313,8.3761196,817,29,6,32,57.761169,1.8050365,12,10,0.3125,6,32,2,10,0.3125,24,0,10.221472,5.9831276,5.4502649,2.6547005,0,288.21201,20,0,0,10,0,0,0,2,8,0,0,20,15.120955,6.5520415,9.5064373,3.2996597,0,0.4689956,5.321928,92,2.7538059,2.4907842,-2.4907842,0.12337784,0.15767252,12.254904,122.77,0,16.917038,20.648346,0,13.399102,0,0,0,0,0,67.862099,20.542593,0.55373621,0.32218146,0.32218146,0.44626376,0.67781854,0.1240823,151.94194,88.404686,88.404686,122.45213,185.9894,34.047447,2.4909999,-2.49,2.4909999,-2.49,0.12324367,0.15783133,0.55373621,0.32218146,0.32218146,0.44626376,0.67781854,0.1240823,151.94194,88.404686,88.404686,122.45213,185.9894,34.047447,0.12324367,0.15783133,18.049999,9.1065092,5.3789062,14.259651,7.0982928,4.1516628,5.0609589,34.217518,19.462484,6.2882075,2,0,0,2,8,0,0,0,0,127.90695,103.18575,27.133842,0.24519999,72.770226,14.171232,0,185.57504,0,0,0,35.286369,0,16.000351,6.49124,14.171232,72.770226,101.87002,10.486856,5.513495,35.286369,83.705032,0,150.56,0.92151773,274.39407,312.75793,0.37,3.284477,-191.49944,-1112.2656,-135.79437,-10.89173,10.89173,-1.78283,68.130264,10.784684,-0.8085084,30.624651,0.17250709,-6.8358622,1.4251662,2.1748843,1.6913501,22.948372,31.433161,3.5513222,-192.22316,-1103.2654,-118.60074,-10.73319,10.73319,-1.82315,0.67749012,3663.2073,3.5651248,3.548388,-175.07286,-1087.7848,-149.0703,-11.09434,11.09434,-1.84813,484.01178,278.77246,205.23933,216.24438,267.7674,694.42218,511.04593,73.533127,183.37627,0.57596213,0.42403787,0.44677502,0.55322498,1.4347217,1.0558543,281.45486,1.2769517,0.065357,3.1357977,1.9298207,0.80166721,225.70312
mol1426,O=C1OC2(CCC1(C)C2(C)C)C(=O)Oc1cc(C)ccc1C1(Oc2cc(C)ccc2C(C)(C)C1)C,136,13,0.46153846,0.85714287,7,3.5161161,9.999157,3385,74,12,71,91.698387,1.2915266,36,12,0.16,12,75,2,12,0.16,61,0,22.126663,20.085423,12.523274,10.890282,1,476.61298,35,0,0,30,0,0,0,0,5,0,0,39,25.604084,21.482763,16.151068,12.656267,0,0.34185782,6.2854023,210,1.4005917,2.2649152,-2.2649152,0.13269012,0.14725962,130.17012,42.509354,0,0,0,14.708499,14.708499,132.23007,124.01032,0,0,0,32.141354,2.503756,0.8700518,0.59005302,0.070276625,0.12994817,0.40994698,0.059671547,428.91989,290.8855,34.645111,64.062111,202.09647,29.416998,2.27,-2.2650001,2.27,-2.2650001,0.13259912,0.14746137,0.8700518,0.59005302,0.070276625,0.12994817,0.40994698,0.059671547,428.91989,290.8855,34.645111,64.062111,202.09647,29.416998,0.13259912,0.14746137,26.60092,8.5,3.8577285,21.888704,6.9520664,3.1414018,4.3477635,80.814545,47.019451,13.418696,2,0,0,0,26,27.133842,0,0,0,386.3782,53.845306,0,6.6177402,21.999775,15.490929,58.724319,0,12.7423,0,0,105.85911,56.605217,277.09497,13.3678,58.724319,21.999775,0,23.229156,0,162.46432,15.490929,266.60812,61.830002,0.7048167,492.98199,676.2226,7.3629999,2.7959235,-257.49222,-2587.4548,-136.66119,-8.8538504,8.8538504,0.12231,151.09351,38.687637,1.7742878,75.5215,0.25375915,-0.42684108,0.62137491,12.238644,0.39094958,23.770592,73.747208,2.6418777,-258.21387,-2554.9365,-115.78664,-8.8906298,8.8906298,-0.18355,0.66380769,7780.3472,4.0403275,2.5221949,-241.89149,-2555.4919,-169.63255,-8.9813204,8.9813204,0.036630001,715.13379,450.50842,264.62537,652.75336,62.380432,1022.6541,599.37646,185.88304,423.27762,0.62996382,0.37003618,0.91277099,0.087229036,1.4300178,0.83813196,516.90698,0.99274981,0.30400738,3.3035891,2.515343,1.8214955,480.09375
mol1427,O=Cc1ccc(O)cc1O,136,6,0.5,1,3,2.2474968,6.3253284,116,12,6,16,24.083853,1.5052408,6,3,0.1875,6,16,1,3,0.1875,9,0,5.1120768,3.809401,2.7096248,2.0267091,1,138.12199,10,0,0,7,0,0,0,0,3,0,0,10,7.5604777,4.5604777,4.736382,2.8745749,0,0.72192812,4.321928,46,2.4095986,1.0936683,-1.0936683,0.19872621,0.32893836,2.2085397,29.713198,4.2653861,18.504883,20.648346,0,0,36.764713,0,0,0,0,13.566921,15.535081,0.64767808,0.4664548,0.20609452,0.35232192,0.5335452,0.14622742,91.456718,65.866714,29.102001,49.750347,75.340355,20.648346,1.0930001,-1.094,1.0930001,-1.094,0.19853614,0.32906765,0.64767808,0.4664548,0.20609452,0.35232192,0.5335452,0.14622742,91.456718,65.866714,29.102001,49.750347,75.340355,20.648346,0.19853614,0.32906765,8.1000004,3.4082839,1.9911112,5.5951948,2.2441437,1.2599444,1.2556422,18.726757,7.517242,3.5808024,3,0,0,2,5,13.566921,0,0,0,71.692497,16.917038,27.133842,0.91030002,50.770454,0,20.14522,0,27.047791,0,0,52.929554,0,10.486856,3.5159099,23.862217,50.770454,0,13.672431,0,52.929554,0,20.14522,57.529999,0.80527097,141.20706,171.52238,1.252,4.0604835,-84.112251,-349.69046,-94.893997,-9.3775101,9.3775101,-0.40198001,25.482189,3.6950903,1.626267,19.973381,5.8755999e-05,-6.3935623,0.52600515,1.2863994,0.1156134,0.0012550632,18.347115,4.0166001,-84.397095,-348.68011,-104.32471,-9.1687202,9.1687202,-0.45423999,0.80647784,703.98102,2.2576108,3.8432348,-78.164673,-341.38208,-98.516083,-9.3394098,9.3394098,-0.37829,299.92542,178.08652,121.83889,178.70413,121.22128,194.64857,133.29175,56.247631,61.356823,0.59376937,0.40623063,0.59582859,0.40417141,0.64898992,0.44441631,150.44421,1.0734435,4.5048964e-06,1.9601443,1.5257269,0.0041603553,128.67188
mol1431,[S+2]([O-])([O-])(c1ccccc1)C(=NNC=1C(=O)N(N(C)C=1C)c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1,136,16,0.5,1,8,3.7274919,10.159144,4314,65,18,58,104.30841,1.7984209,21,10,0.16393442,18,61,5,11,0.18032786,38,0,20.545992,14.582904,12.37973,7.1427345,1,519.53796,37,0,0,25,0,0,0,5,6,0,1,40,26.741911,17.095648,17.623936,10.17667,0,0.32120815,6.321928,196,1.4739506,3.2595129,-3.2595129,0.12783045,0.14267977,106.75871,70.442986,6.6995511,8.6190128,0,23.833683,17.134132,67.767296,89.463264,0,3.8753545,0,61.064888,32.016521,0.72512615,0.52122235,0.19086756,0.27487388,0.47877765,0.084006317,353.62619,254.18732,93.081413,134.04922,233.48808,40.967815,3.2609999,-3.2590001,3.2609999,-3.2590001,0.12787488,0.14268181,0.72512615,0.52122235,0.19086756,0.27487388,0.47877765,0.084006317,353.62619,254.18732,93.081413,134.04922,233.48808,40.967815,0.12787488,0.14268181,29.969999,13.109393,6.6681623,21.753428,9.4245119,4.7607522,5.5409579,71.214653,35.905346,13.600643,5,0,0,1,19,68.571404,0,0,9.4210396,295.048,97.325714,0,3.2795999,20.89002,70.3274,30.741484,50.935009,27.047791,56.624424,0,247.00458,0,38.839512,13.60164,102.98174,19.664799,73.375763,8.69907,5.513495,247.00458,12.068301,73.10247,144.97,0.81779033,487.67542,635.29486,3.855,10.808834,-287.58078,-2442.7537,91.121071,-8.9626999,8.9626999,-1.46698,119.76689,38.830029,-0.87150824,68.135849,0.56963801,-25.158175,0.87779546,5.9509583,2.9182408,5.4026222,69.007355,11.412625,-289.49716,-2413.6111,189.1741,-9.4344702,9.4344702,-2.06107,2.630265,13204.724,5.0414562,10.246699,-261.78632,-2380.2478,34.44714,-8.9128504,8.9128504,-1.4432,775.23224,433.29114,341.9411,593.44879,181.78343,1412.9624,1114.386,91.350037,298.57635,0.55891788,0.44108215,0.76551098,0.23448901,1.8226311,1.4374868,500.94617,1.1392206,0.10101943,4.46457,2.5555356,1.4189991,456.04688
mol1432,ClC(Cl)C(=O)c1ccc(cc1)C(=O)C(Cl)(Cl)Cl,136,9,0.44444445,0.80000001,5,3.0248945,7.8523312,548,25,6,22,39.668934,1.8031334,5,4,0.18181819,6,22,2,4,0.18181819,14,0,11.872715,5.3867512,6.2784381,2.8600423,1,334.41299,17,0,0,10,5,0,0,0,2,0,0,17,13.215178,6.2151785,7.7310696,3.9216683,0,0.52255934,5.0874629,84,2.4754817,1.1953791,-1.1953791,0.21154563,0.24191819,4.4170794,21.326929,0,11.735882,8.458519,0,0,0,196.92935,0,0,0,27.133842,0,0.86817724,0.82985872,0.10049511,0.13182278,0.17014125,0.031327665,234.40924,224.06319,27.133842,35.592361,45.938412,8.458519,1.194,-1.196,1.194,-1.196,0.2118928,0.24163879,0.86817724,0.82985872,0.10049511,0.13182278,0.17014125,0.031327665,234.40924,224.06319,27.133842,35.592361,45.938412,8.458519,0.2118928,0.24163879,15.058824,5.7600002,4,17.688219,6.8352385,4.7851305,7.1119528,33.437965,9.4820347,7.0232019,2,0,0,0,13,27.133842,0,0,0,222.39174,16.917038,0,4.2259002,0,11.375222,5.0408592,0,54.095581,0,0,70.572739,0,195.74323,7.0886998,47.724434,0,0,11.412009,0,70.572739,11.375222,195.74323,34.139999,1.0832103,270.00162,308.72397,3.9704399,2.5070846,-167.28622,-804.72375,-58.539501,-10.62682,10.62682,-1.66444,53.76815,9.0642195,3.6538172,34.633701,0.002401049,-2.9442153,2.3084469,3.0171356,2.7575185,4.7422462,30.979883,1.7841214,-163.28217,-792.90881,-59.125622,-10.49809,10.49809,-1.64983,0.73593283,5253.3682,3.9634862,2.7004704,-148.82401,-782.99646,-64.458,-10.61258,10.61258,-1.59349,476.35349,74.5214,401.83206,422.08304,54.270428,88.978554,480.59116,327.31067,391.61261,0.15644139,0.84355861,0.88607109,0.11392891,0.18679102,1.0088961,271.43771,1.3322397,0.045218825,2.9440708,1.3967657,0.62604839,251.01562
mol1433,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(cc1)C(=O)OCC,136,18,0.5,1,9,3.8710327,10.272284,4952,87,6,49,92.601097,1.8898183,10,14,0.2857143,6,49,2,14,0.2857143,41,0,18.166649,10.016508,9.3922195,4.7784739,0,611.24799,39,0,0,18,0,17,0,1,3,0,0,39,31.259148,10.844935,17.091555,5.7121086,0,0.29181826,6.2854023,212,3.285892,4.5355635,-4.5355635,0.10149491,0.070782915,21.704248,40.54361,0,8.6190128,0,14.708499,37.627407,67.767296,0,0,202.44681,0,27.133842,2.6406472,0.80597335,0.7088722,0.070357032,0.19402663,0.2911278,0.12366959,341.08096,299.98859,29.774488,82.110397,123.20277,52.335907,4.5359998,-4.5380001,4.5359998,-4.5380001,0.10141093,0.070736006,0.80597335,0.7088722,0.070357032,0.19402663,0.2911278,0.12366959,341.08096,299.98859,29.774488,82.110397,123.20277,52.335907,0.10141093,0.070736006,37.025642,11.588773,6.0799999,30.547588,9.5103922,4.9705482,7.4492192,51.322929,35.875069,9.0522099,2,0,0,1,32,27.133842,0,0,5.6825762,344.03412,36.861336,0,6.8112001,0,51.543026,34.862103,20.926258,27.047791,0,0,70.572739,0,290.40469,9.1712198,58.724319,254.32193,20.528027,3.185575,20.767498,70.572739,33.930508,33.326015,55.400002,1.211005,423.19138,504.74442,9.2412004,3.8253248,-514.25482,-3648.6943,-880.38824,-9.6893101,9.6893101,-1.31115,66.832603,11.698797,6.4363847,41.757034,0.0066866912,-1.4885632,1.1282885,2.71842,0.97782212,9.5233765,35.320652,3.6307781,-510.23004,-3569.7244,-825.08783,-9.6932096,9.6932096,-1.9437799,0.53206509,15347.311,5.0108042,3.799531,-469.14859,-3510.0942,-922.22534,-9.63515,9.63515,-1.7274899,687.57581,204.25632,483.31949,623.88721,63.688576,926.50665,2193.3037,279.06317,1266.7972,0.29706734,0.70293266,0.9073723,0.092627719,1.3474975,3.1899085,433.87875,1.6408653,0.06005431,4.8964224,2.1400888,1.1999162,372.51562
mol1442,O=C(OCC)C1N=C(C)C(=C1C)C(=O)OCC,136.5,10,0.5,1,5,2.9567821,7.8822565,524,25,0,34,52.467319,1.5431564,17,10,0.29411766,0,34,4,10,0.29411766,30,0,10.547207,8.4142132,5.5580606,3.6642137,0,239.271,17,0,0,12,0,0,0,1,4,0,0,17,12.999636,8.878315,8.0232744,4.2355809,0,0.52255934,5.0874629,80,2.6530516,1.4644227,-1.4644227,0.20946051,0.21282727,57.884182,49.172668,6.6995511,0,0,14.708499,14.708499,77.199249,0,0,5.6825762,0,27.133842,5.0075121,0.76158339,0.44548684,0.12448404,0.2384166,0.55451316,0.11393256,196.63823,115.02318,32.141354,61.558353,143.1734,29.416998,1.5700001,-1.571,1.5700001,-1.571,0.18980892,0.19923615,0.71362722,0.44548684,0.14649276,0.28637281,0.55451316,0.13988005,184.2561,115.02318,37.823929,73.940483,143.1734,36.11655,0.18980892,0.19923615,15.058824,6.8052931,3.4844444,11.762609,5.2267523,2.6403487,3.6164851,36.763481,24.992519,6.3688641,2,0,0,1,8,27.133842,0,0,5.6825762,166.16783,47.823612,0,1.2638,18.01075,15.490929,69.724205,41.852516,0,11.884645,0,0,0,133.30406,6.1801701,69.724205,0,18.01075,11.884645,0,0,57.343445,133.30406,64.629997,0.75060034,258.19659,317.4299,1.5880001,3.6229148,-140.66737,-834.34766,-106.81975,-10.36062,9.6166801,-6.1689301,60.795853,42.435432,3.2532656,17.431589,0.0068150982,-1.9707347,-1.6718031,1.8237972,1.0424498,0.77002317,14.178323,3.3506699,-141.20503,-827.19116,-125.01193,-10.57293,9.8880396,-6.3301001,0.56472093,2528.342,3.257539,3.0516934,-130.29083,-818.10529,-123.74521,-10.39122,9.6688404,-6.2583599,482.55286,318.21164,164.34122,382.90228,99.650581,499.59225,258.18005,153.87041,241.4122,0.65943372,0.34056628,0.79349291,0.20650707,1.035311,0.53502959,277.11298,1.0287278,0.12200913,3.3265016,1.5329567,1.1619405,231.60938
mol1443,O=C(OCCc1ccc(cc1)CCOC(=O)c1ccccc1)c1ccccc1,136.5,19,0.47368422,0.89999998,10,4.0286269,9.2520475,2752,37,18,50,66.046211,1.3209243,22,10,0.1923077,18,52,2,10,0.1923077,32,0,15.544324,13.911331,9.2436876,7.8498411,0,374.436,28,0,0,24,0,0,0,0,4,0,0,30,19.606237,16.192024,13.720346,10.749149,0,0.38983503,5.9068904,136,1.2051134,2.0340741,-2.0340741,0.14444825,0.1529476,21.478622,106.67953,0,0,0,29.416998,0,70.839325,122.54904,0,0,0,27.133842,5.0075121,0.8393172,0.58868927,0.083897009,0.16068277,0.41131076,0.076785758,321.54651,225.52971,32.141354,61.558353,157.57515,29.416998,2.0380001,-2.0339999,2.0380001,-2.0339999,0.14425908,0.15290068,0.8393172,0.58868927,0.083897009,0.16068277,0.41131076,0.076785758,321.54651,225.52971,32.141354,61.558353,157.57515,29.416998,0.14425908,0.15290068,22.68,12.639889,7.9867673,16.118692,8.8602715,5.5438113,5.1005712,60.117447,29.798553,11.078347,2,0,0,0,22,27.133842,0,0,0,305.88702,34.424511,0,4.4855399,0,15.490929,21.999775,41.852516,60.466732,37.736813,0,247.00458,0,0,10.7299,69.724205,0,0,12.7423,0,284.74139,57.343445,0,52.599998,0.70772058,383.10486,529.07318,5.54,2.2662017,-201.94728,-1400.6265,-102.45918,-9.3947601,9.3947601,-0.36822999,75.625427,8.6735992,-0.4754875,60.833832,0.01175555,0.42288885,1.0120218,4.6711764,0.24304985,0.42304334,61.309319,2.176517,-202.38258,-1392.9565,-86.555779,-9.34727,9.34727,-0.45443001,0.23616624,15441.006,6.4216847,2.2413027,-188.91147,-1379.3049,-92.894463,-9.50807,9.50807,-0.44229999,714.21948,420.61801,293.60147,643.64056,70.578926,857.21954,597.18542,127.01654,260.03412,0.58891982,0.41108018,0.90118033,0.098819651,1.2002186,0.83613712,422.10129,0.98180526,0.021633318,6.4354248,1.1131957,0.94653964,381.375
mol1448,N#Cc1cccc2c(N)cccc12,137,6,0.5,1,3,2.374434,7.1243439,224,20,10,21,28.184917,1.342139,8,2,0.090909094,11,22,0,2,0.090909094,10,1,6.9886656,5.9641018,4.0003157,3.4880338,0,168.19899,13,0,0,11,0,0,0,2,0,0,0,14,9.2591486,7.2591486,6.3256984,5.0412416,0,0.64772749,4.8073549,66,2.0784609,0.80459648,-0.80459648,0.15403678,0.37505332,11.116631,48.100361,17.238026,0,0,0,0,24.509808,49.019615,0,17.742489,0,0,6.6511192,0.96185803,0.56155598,0.038141955,0.038141955,0.43844405,0,167.72693,97.923035,6.6511192,6.6511192,76.455017,0,0.80500001,-0.80599999,0.80500001,-0.80599999,0.15403727,0.37468982,0.96185803,0.56155598,0.038141955,0.038141955,0.43844405,0,167.72693,97.923035,6.6511192,6.6511192,76.455017,0,0.15403727,0.37468982,9.5510206,4.0221605,1.7751479,5.9791379,2.4066091,1.0215223,1.1068805,26.894344,8.745656,5.2260752,1,0,0,1,10,17.742489,0,0,17.742489,121.77609,6.6995511,0,2.293684,32.897186,0,0,47.661102,3.185575,0,0,111.00504,0,2.7567475,5.3075399,0,31.059357,0,19.787321,7.9026761,138.75629,0,0,49.810001,0.69795412,174.37805,240.98862,2.112,4.5652399,-83.744263,-440.4917,72.783409,-8.3948097,8.3948097,-0.80486,48.483639,5.4736233,0.36375722,30.839464,2.5122512e-05,-1.1619278,-0.1478859,4.7782855,0.02492889,7.5401273,30.475706,3.9631364,-83.781425,-438.64651,74.43306,-8.5939999,8.5939999,-0.92778999,0.40301734,1077.1049,2.5305638,4.4600549,-75.86277,-427.86215,75.88504,-8.5663795,8.5663795,-1.01815,358.82428,195.61136,163.21291,347.30432,11.519937,157.46715,131.54961,32.398449,25.917538,0.54514527,0.45485473,0.96789533,0.032104675,0.43884197,0.36661291,189.60464,0.96070826,7.1076641e-08,2.2077448,1.8331074,0.00058858923,175.07812
mol1450,O=Nc1ccc(N=O)c(C)c1,137,7,0.42857143,0.75,4,2.4506505,6.5951586,156,14,6,17,30.325609,1.7838594,6,3,0.17647059,6,17,2,3,0.17647059,9,0,5.9429746,4.2320509,3.0503957,2.2380338,0,150.13699,11,0,0,7,0,0,0,2,2,0,0,11,8.2675848,4.8533711,5.2743869,3.0436769,0,0.68403846,4.4594316,50,2.3905537,0.49414212,-0.49414212,0.22354604,0.28981465,12.796158,12.796158,13.399102,0,0,0,0,79.491455,0,33.931049,0,0,0,0,1,0.74417418,0,0,0.25582585,0,152.41393,113.4225,0,0,38.991417,0,0.49399999,-0.495,0.49399999,-0.495,0.22267206,0.2888889,1,0.74417418,0,0,0.25582585,0,152.41393,113.4225,0,0,38.991417,0,0.22267206,0.2888889,9.090909,4.1326532,2.2145329,5.7501445,2.4771054,1.2639081,1.294883,20.124758,8.4752417,4.0203218,4,0,0,0,5,55.701572,0,0,0,79.042473,13.399102,0,2.7908199,0,0,0,48.197739,3.185575,39.64912,0,52.929554,0,38.839512,4.2089,0,39.64912,48.197739,3.185575,5.513495,52.929554,0,33.326015,58.860001,0.81550193,152.41393,184.10379,2.277,1.0236591,-88.030235,-384.4642,33.840229,-10.08379,10.08379,-1.52582,29.45043,1.3115759,-0.21882699,23.142389,0.013155637,-1.5805304,0.14143912,2.5353999,0.070688039,2.3064702,23.361217,0.67582613,-88.242622,-383.51797,29.455509,-10.01147,10.01147,-1.49799,0.32433173,903.82404,2.453568,1.0205082,-79.323357,-371.38889,48.678848,-9.8711395,9.8711395,-1.4365799,318.19244,120.36217,197.83028,318.19244,0,59.458908,97.925987,77.468109,38.467075,0.37826845,0.62173152,1,0,0.18686461,0.30775711,162.4662,1.0719286,0.033511281,1.986353,1.5516703,0.3636235,140.0625
mol1453,FC(F)(F)C(C(=O)NC(C)c1ccccc1)C(F)(F)F,137,9,0.44444445,0.80000001,5,3.0505443,8.3633442,811,29,6,31,56.997013,1.8386133,11,7,0.22580644,6,31,1,7,0.22580644,24,0,10.217487,7.0414519,5.5194273,3.6427345,0,299.21399,20,0,0,12,0,6,0,1,1,0,0,20,15.552042,7.8449349,9.0317106,4.6378636,0,0.4689956,5.321928,100,2.6867352,2.0020897,-2.0020897,0.20458131,0.17422256,12.796158,33.003662,0,8.6190128,12.949531,0,18.091003,20.956217,61.274521,0,71.451813,0,13.566921,0.13689101,0.82303697,0.66200984,0.054198314,0.17696303,0.33799016,0.12276472,208.10138,167.38637,13.703812,44.744347,85.459366,31.040535,2.003,-2.0050001,2.003,-2.0050001,0.20469296,0.17406484,0.82303697,0.66200984,0.054198314,0.17696303,0.33799016,0.12276472,208.10138,167.38637,13.703812,44.744347,85.459366,31.040535,0.20469296,0.17406484,18.049999,6.8400002,5.3789062,14.324557,5.357317,4.1725101,3.83706,33.698723,20.861277,6.0685267,1,0,0,1,17,13.566921,0,0,5.6825762,209.11037,12.949531,0,3.7000999,18.01075,20.777815,23.862217,0,7.5963712,0,0,88.215919,3.9819686,123.08669,5.8710699,23.862217,89.760681,37.940578,7.1675434,0,88.215919,5.2587838,33.326015,29.1,0.95974386,252.84573,311.76443,3.1375201,4.8778934,-222.35625,-1221.7087,-324.95731,-9.87008,9.87008,0.025690001,30.33202,4.1369791,-8.9693279,16.136532,0.03966504,-5.3114724,-0.20310275,2.2597654,1.1822298,7.9621806,25.10586,5.0613265,-221.00995,-1209.8303,-298.1326,-9.7453499,9.7453499,-0.25369,0.7346999,3182.2004,3.2611654,4.924942,-203.43195,-1175.0297,-333.1882,-9.9474001,9.9474001,-0.2678,461.271,183.61031,277.66068,436.28876,24.982237,367.77145,556.70966,94.050362,188.9382,0.39805302,0.60194695,0.94584042,0.054159567,0.79730022,1.2069037,268.10718,1.3407334,0.16257979,2.7575457,1.6285821,1.1118751,223.17188
mol1457,S1c2[nH0][nH0]c([nH0]2NC1c1ccc(N(C)C)cc1)c1ccc(OCC)cc1,137,16,0.5,1,8,3.6713693,9.0651989,1855,40,17,47,76.506744,1.6278031,21,8,0.16,17,50,0,8,0.16,33,0,15.825107,11.903259,9.4255381,4.8885164,0,367.47699,26,0,0,19,0,0,0,5,1,0,1,29,18.095648,13.405413,12.652199,6.6397595,0,0.42228913,5.8579812,140,1.2817982,1.801973,-1.801973,0.11557364,0.19143674,47.296566,70.329056,13.741035,11.190562,13.166624,0,0,140.96301,44.270424,18.842079,0,3.8753545,0,2.503756,0.94662237,0.57473242,0.017420769,0.053377617,0.42526761,0.035956848,346.63275,210.45464,6.3791108,19.545734,155.72385,13.166624,1.7970001,-1.802,1.7970001,-1.802,0.11574847,0.19145393,0.94662237,0.57473242,0.017420769,0.053377617,0.42526761,0.035956848,346.63275,210.45464,6.3791108,19.545734,155.72385,13.166624,0.11574847,0.19145393,19.322235,8.56633,4.2244897,15.428821,6.7746944,3.3179984,4.0202131,56.644653,31.773348,10.448155,2,0,0,1,16,18.842079,0,0,9.4210396,278.58713,42.019012,0,3.6252999,14.124202,52.990814,0,20.926258,3.185575,66.487457,0,146.65897,2.3471277,73.545731,10.54667,0,46.102474,3.8173931,10.776131,26.158472,141.14548,20.926258,131.33994,55.209999,0.75076079,366.17847,489.47281,3.822,9.4390593,-185.00987,-1363.8505,149.00212,-8.2501001,8.2501001,-0.42028001,82.565414,23.537514,1.2038867,47.852711,0.013179837,-2.0017774,-0.072679989,6.3446264,0.26275739,4.8900638,46.648827,8.276412,-186.92043,-1361.4558,91.37355,-8.6292801,8.6292801,-0.44786999,0.75486153,8191.4814,4.7213492,9.4237928,-167.472,-1329.6367,114.66832,-8.3266897,8.3266897,-0.70725,648.8974,382.52539,266.37204,630.89856,17.99884,687.39813,480.00241,116.15336,207.39572,0.58950055,0.41049945,0.97226244,0.027737573,1.0593325,0.73971999,391.96564,1.0419337,0.045593556,4.7980514,2.2106774,1.024511,352.6875
mol1458,O=C1N(C(=O)C2C(=NOC12)C(=O)c1occc1)c1ccc(OC)cc1,137,13,0.46153846,0.85714287,7,3.3815203,8.9910069,1469,42,11,37,62.733582,1.6955022,12,5,0.125,11,40,4,5,0.125,25,0,13.04007,9.6961527,7.4533424,4.4760675,0,340.29099,25,0,0,17,0,0,0,2,6,0,0,28,17.551678,11.1459,12.113392,6.0412416,0,0.43513325,5.8073549,138,1.4532506,2.4120002,-2.4120002,0.11071176,0.19055717,29.263042,76.316818,10.964937,13.363448,21.408051,12.949531,0,73.529427,0,10.885262,0,5.9023595,40.700764,5.0075121,0.7137171,0.45297813,0.17186865,0.2862829,0.54702187,0.11441424,214.32292,136.02531,51.610634,85.968216,164.26582,34.357582,2.4130001,-2.4119999,2.4130001,-2.4119999,0.11065064,0.19071311,0.7137171,0.45297813,0.17186865,0.2862829,0.54702187,0.11441424,214.32292,136.02531,51.610634,85.968216,164.26582,34.357582,0.11065064,0.19071311,18.367348,7.5526471,3.2266667,12.958489,5.2444253,2.2138698,2.7183931,44.933517,23.720484,8.5473204,4,0,0,0,10,51.586025,0,0,0,163.23492,75.583595,0,1.4153,14.124202,18.961926,65.411842,0,33.721832,64.291077,0,125.76553,0,8.0001755,8.4323502,92.312759,30.39975,7.53511,17.160898,2.7567475,125.76553,18.961926,35.383869,98.410004,0.83847612,300.29114,405.84457,0.73900002,3.9780662,-202.60567,-1362.8837,-41.193748,-8.7894297,8.7894297,-0.93281001,311.62576,176.7057,-4.8153305,70.499855,0.60024464,-1.9011678,-2.7066171,59.06353,0.66082191,9.0906944,74.989655,2.7403803,-203.17726,-1371.6428,-75.562241,-9.0596104,9.0596104,-0.81579,0.47480142,5093.124,3.8687165,1.4989773,-185.59331,-1285.3662,-56.270802,-8.64042,8.64042,-0.80554998,549.5625,312.04019,237.52229,416.40375,133.15874,752.953,572.90375,74.517899,180.04922,0.56779748,0.43220252,0.75770044,0.24229954,1.3700954,1.0424725,323.52502,1.1523081,0.053190954,3.9072545,1.7829376,0.90113652,295.3125
mol1459,Clc1ccc(N2C(=O)C3ON=C(C(=O)c4ccccc4)C3C2=O)cc1,137,13,0.46153846,0.85714287,7,3.3539224,8.9966288,1453,43,12,36,63.004902,1.7501361,11,3,0.07692308,12,39,4,3,0.07692308,23,0,13.512167,9.850853,7.9234324,5.4314094,0,354.74899,25,0,0,18,1,0,0,2,4,0,0,28,17.551678,11.560114,12.075387,7.4494896,0,0.43513325,5.8073549,138,1.4652276,1.9667931,-1.9667931,0.13577269,0.14504312,10.993672,49.353413,6.6995511,4.9049287,21.408051,12.949531,0,49.019615,90.856468,10.885262,0,5.9023595,40.700764,0,0.73339564,0.64992303,0.15346451,0.26660433,0.350077,0.11313983,222.71291,197.36447,46.603123,80.960701,106.30914,34.357582,1.967,-1.965,1.967,-1.965,0.1357397,0.14503817,0.73339564,0.64992303,0.15346451,0.26660433,0.350077,0.11313983,222.71291,197.36447,46.603123,80.960701,106.30914,34.357582,0.1357397,0.14503817,18.367348,7.5526471,3.3369722,13.626541,5.5281205,2.4178212,3.0131664,46.602722,19.215277,9.1236439,4,0,0,0,14,51.586025,0,0,0,189.25374,53.659042,0,2.4934001,3.1243138,18.961926,65.411842,0,31.458588,19.399862,0,162.28926,0,41.905392,9.0855503,82.805412,19.399862,7.53511,9.6542244,6.2573543,158.78867,18.961926,39.148643,76.040001,0.84664577,303.67361,419.00522,2.6600001,1.3935043,-196.03595,-1374.1975,8.6947298,-9.31987,9.31987,-0.88704002,317.21957,173.65109,-4.295404,78.251854,0.41549912,-2.45925,-2.8571873,58.864048,0.530801,9.7164049,82.382828,1.6403774,-195.61472,-1345.8899,-38.332611,-9.8339396,9.8339396,-0.66162997,0.41250232,4417.334,3.528739,4.3851004,-178.37057,-1275.9803,0.70379001,-9.0780497,9.0780497,-0.93656999,520.62274,221.27415,299.34857,399.711,120.91172,435.24625,588.21997,78.074432,152.97371,0.42501822,0.57498175,0.76775557,0.2322444,0.83601087,1.1298392,328.22888,1.1662781,0.32167149,2.3767788,2.1505287,1.348016,304.17188
mol1460,O=C(O)C=Cc1c[nH0]ccc1C,137.2,7,0.42857143,0.75,4,2.6518269,6.8353572,213,13,6,21,33.180016,1.5800008,9,4,0.19047619,6,21,2,5,0.23809524,13,0,6.6894269,5.3867512,3.515496,2.5713673,0,163.17599,12,0,0,9,0,0,0,1,2,0,0,12,8.9746914,6.2675848,5.6983771,3.5436769,0,0.65002245,4.5849624,54,2.2311158,1.0213517,-1.0213517,0.2780886,0.32107359,58.542892,21.326929,0,0,10.324173,14.708499,0,47.674564,0,0,0,0,19.249496,7.7675405,0.71018142,0.4158912,0.15043388,0.28981858,0.58410883,0.13938472,127.54439,74.691605,27.017036,52.049709,104.9025,25.032671,1.024,-1.021,1.024,-1.021,0.27734375,0.32125369,0.71018142,0.4158912,0.15043388,0.28981858,0.58410883,0.13938472,127.54439,74.691605,27.017036,52.049709,104.9025,25.032671,0.27734375,0.32125369,10.083333,4.8888888,3.515625,6.8251495,3.1769259,2.2117169,1.8069162,24.545137,12.116863,4.6581788,3,0,0,2,8,5.6825762,0,0,0,121.85002,14.708499,27.133842,1.48782,0,24.530994,23.862217,25.385227,6.37115,0,0,69.71508,17.643185,33.326015,4.5643802,23.862217,16.78553,25.385227,6.37115,0,69.71508,25.388649,33.326015,50.189999,0.73731726,179.5941,221.31042,1.29,5.6496058,-92.084557,-436.34265,-44.183609,-10.02403,10.02403,-0.87199998,33.866684,3.8990426,-1.249905,21.014755,0.051307946,-5.2022386,0.38676426,1.6477505,0.24058059,6.867063,22.26466,5.2486424,-92.328636,-432.77808,-48.343369,-9.9324999,9.9324999,-0.65851003,0.7159279,1288.5669,2.8101232,5.383379,-84.74601,-425.76645,-50.137428,-10.126,10.126,-0.93867999,356.01514,224.33781,131.67734,236.53358,119.48158,229.72192,134.44257,92.660477,95.279358,0.6301356,0.3698644,0.66439188,0.33560812,0.64525884,0.37763157,189.90567,1.017862,0.039128557,2.382515,1.5285916,0.47128385,160.3125
mol1463,O=C1CCC2(C)C=3CCC4C(=O)CCC4C=3CCC2C1,137.5,10,0.5,1,5,2.9243281,8.3633232,713,39,0,44,53.117241,1.2072101,24,1,0.021276595,0,47,3,1,0.021276595,44,0,12.412508,11.596012,8.3619204,7.9536724,0,272.388,20,0,0,18,0,0,0,0,2,0,0,23,13.905413,11.905413,9.5931721,8.4384718,0,0.51481563,5.523562,118,1.5952792,1.0436946,-1.0436946,0.13127087,0.28494954,128.47321,0,16.917038,0,0,0,0,52.207878,23.164757,0,0,0,27.133842,0,0.89054376,0.41350478,0.10945623,0.10945623,0.58649522,0,220.76288,102.50648,27.133842,27.133842,145.39024,0,1.044,-1.043,1.044,-1.043,0.13122605,0.2847555,0.89054376,0.41350478,0.10945623,0.10945623,0.58649522,0,220.76288,102.50648,27.133842,27.133842,145.39024,0,0.13122605,0.2847555,13.648394,4.75,1.9608401,11.905862,4.1120076,1.6880038,2.4478498,49.287033,28.152967,7.8513336,2,0,0,0,16,27.133842,0,0,0,182.7276,16.917038,0,3.8413999,0,11.375222,47.724434,0,13.232388,6.37115,0,0,169.81564,33.326015,7.717,47.724434,0,13.232388,6.37115,0,169.81564,11.375222,33.326015,34.139999,0.6904763,247.89673,394.49289,1.288,2.9868875,-142.12491,-1080.6755,-99.460129,-9.4261799,9.4261799,0.77206999,45.459339,10.895765,-1.8260108,30.931055,0.25665289,-6.4040384,0.057141259,6.2251921,0.13971463,-2.906466,32.757065,2.4448297,-142.51982,-1065.4314,-76.536369,-9.8390503,9.8390503,0.31672999,0.60660791,3051.5361,3.3470736,2.9088986,-134.06573,-1065.2186,-98.671631,-9.6148796,9.6148796,0.64586997,475.823,365.13837,110.68462,406.88824,68.934738,381.20444,115.44406,254.45374,265.76038,0.7673828,0.23261723,0.85512525,0.14487475,0.80114764,0.24261977,296.07669,0.97091794,0.15339231,2.8323309,1.5838346,1.1092918,280.54688
mol1465,O=C(OCC)C(C)(C)C1=CCC2(C)C(CCC3C4CCC(OCc5ccccc5)C4(C)CCC32)C1,137.5,19,0.47368422,0.89999998,10,3.8833683,9.9359484,3910,69,6,81,94.68911,1.1690013,46,12,0.14117648,6,85,2,12,0.14117648,77,0,22.646666,21.421921,14.221086,12.999784,1,478.71698,35,0,0,32,0,0,0,0,3,0,0,39,24.846724,22.43251,16.69751,14.303662,0,0.34185782,6.2854023,198,1.2369064,2.1352496,-2.1352496,0.12733069,0.17395328,149.28851,81.726761,0,0,0,14.708499,0,128.06207,113.23331,0,0,0,13.566921,5.0075121,0.9341706,0.51398957,0.03673787,0.065829419,0.48601043,0.029091546,472.31067,259.86984,18.574432,33.282932,245.72377,14.708499,2.135,-2.1329999,2.135,-2.1329999,0.12740047,0.17393343,0.9341706,0.51398957,0.03673787,0.065829419,0.48601043,0.029091546,472.31067,259.86984,18.574432,33.282932,245.72377,14.708499,0.12740047,0.17393343,26.60092,10.285,4.7074094,23.605721,9.0935926,4.1511035,6.1331658,89.398476,55.077522,14.199357,2,0,0,0,31,16.070677,0,0,0,434.18787,17.212255,0,8.0065002,0,7.7454643,52.330643,20.926258,20.82876,3.185575,0,105.85911,150.94725,187.55634,14.0831,45.861992,0,17.643185,12.839799,0,277.7326,28.671722,166.63008,35.529999,0.66025907,505.5936,725.04413,8.1929998,0.70449483,-246.873,-2431.252,-126.38488,-8.9919004,8.9919004,0.41804999,453.87506,225.80464,0.58443642,133.62656,0.22150464,-2.7673402,0.20376241,80.285744,0.29503378,14.468686,132.89496,0.67679685,-247.60109,-2384.4624,-85.52684,-9.3593903,9.3593903,0.22642,0.2199219,16942.73,5.9491138,0.69630527,-233.42157,-2401.2834,-121.70047,-9.1364002,9.1364002,0.28485999,817.80872,597.94342,219.86526,797.13055,20.678175,1276.6093,468.9726,378.07819,807.63666,0.73115319,0.26884681,0.97471517,0.025284855,1.561012,0.57345027,541.01208,0.92707235,0.051807463,5.6851172,1.574419,1.294004,516.375
mol1469,O=[N+]([O-])c1cccc([N+](=O)[O-])c1COC(=O)Nc1ccccc1,137.5,11,0.45454547,0.83333331,6,3.3500669,8.7531948,1276,33,12,34,61.352356,1.8044811,11,7,0.2,12,35,3,7,0.2,20,0,11.669826,7.8259091,6.3826876,4.0082541,0,317.25699,23,0,0,14,0,0,0,3,6,0,0,24,16.819626,9.2507124,10.986071,5.7079082,0,0.43892586,5.5849624,112,1.8604456,2.1728811,-2.1728811,0.16814439,0.13900074,31.209358,65.661224,2.2085397,8.6190128,0,13.399102,19.199511,36.764713,36.764713,0,0,13.566921,70.365852,0.13689101,0.6083588,0.52904093,0.2822116,0.3916412,0.47095907,0.10942957,181.22755,157.59909,84.069664,116.66827,140.29675,32.598614,2.175,-2.1719999,2.175,-2.1719999,0.16781609,0.13904236,0.6083588,0.52904093,0.2822116,0.3916412,0.47095907,0.10942957,181.22755,157.59909,84.069664,116.66827,140.29675,32.598614,0.16781609,0.13904236,19.326389,9.4746094,5.7856674,13.451441,6.4759917,3.9003367,3.7874529,40.086723,18.071278,7.8041844,1,0,0,1,12,13.566921,0,0,5.6825762,158.79105,109.66402,0,3.5181,0,39.498619,10.999887,101.87002,3.185575,0,0,141.14548,0,53.058716,8.0205498,49.033337,0,101.87002,3.185575,26.280993,162.07173,7.3166366,0,129.97,0.86062968,297.89584,368.63358,3.1370001,5.4285665,-194.25381,-1225.4948,-4.9135599,-8.9968996,8.9968996,-1.6689,58.338737,10.510592,-13.078279,29.462017,0.021908946,-8.8416815,1.3538473,3.5779099,0.78055954,13.412462,42.540295,5.5516667,-194.746,-1211.7494,16.6626,-8.9019299,8.9019299,-1.76828,1.1467087,4769.1548,3.8771725,5.2064905,-176.49818,-1193.0802,-33.210701,-8.9520502,8.9520502,-1.70803,525.9917,253.91838,272.07333,343.1008,182.8909,552.27246,590.9433,18.154955,38.670807,0.48274216,0.51725781,0.65229315,0.34770682,1.0499642,1.123484,309.46802,1.2070892,0.093099393,3.8833346,1.4030843,1.1848906,262.82812
mol1472,O=C(OCC1OC(OC2C(OC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C,137.5,14,0.5,1,7,3.645175,10.905687,7384,72,0,85,130.06042,1.5301226,38,28,0.3255814,0,86,8,28,0.3255814,78,0,26.944433,19.187716,14.154927,7.4831634,1,678.59296,47,0,0,28,0,0,0,0,19,0,0,48,35.584694,19.806519,21.885733,8.101965,0,0.2579309,6.5849624,230,2.6803098,5.5787034,-5.5787034,0.046849053,0.061024364,252.35068,89.617989,39.239429,22.309816,0,117.66799,0,0,0,0,0,0,111.03912,25.037561,0.61393714,0.2070355,0.2070355,0.38606286,0.79296452,0.17902736,403.51791,136.07669,136.07669,253.74467,521.18591,117.66799,5.5749998,-5.5770001,5.5749998,-5.5770001,0.046816144,0.060964677,0.61393714,0.2070355,0.2070355,0.38606286,0.79296452,0.17902736,403.51791,136.07669,136.07669,253.74467,521.18591,117.66799,0.046816144,0.060964677,43.164932,20.750725,14.637738,36.798096,17.626095,12.401778,13.800143,89.856133,70.281868,15.195595,11,0,0,0,20,116.04664,0,0,0,376.4697,137.69804,0,-0.8308,0,61.963715,380.6987,41.852516,0,0,0,0,0,266.60812,14.4997,311.89648,0,0,68.8022,0,0,103.81623,266.60812,238.09,0.85161924,657.26257,796.82678,-1.62556,7.8313394,-442.23447,-4580.0332,-783.62494,-10.66953,10.66953,0.60427999,119.91282,46.688148,-13.7664,42.149445,0.079395749,10.698627,1.2324687,6.9474063,2.4385662,22.815956,55.915848,6.243618,-444.02176,-4483.8066,-715.74573,-10.94694,10.94694,0.45877001,1.2714431,15822.524,4.828733,7.2922115,-411.27585,-4517.3438,-763.95258,-10.84073,10.84073,0.56422001,930.07611,682.05682,248.01927,626.16626,303.90985,3802.4668,1383.2035,434.03754,2419.2632,0.73333442,0.26666558,0.67324191,0.32675806,4.0883393,1.4871939,672.20709,1.1588737,0.25162169,4.0037379,2.5379844,2.0083513,585.5625
mol1473,O=C(O)C1CCC(OC1(C)C)(C)C(O)(CC)CC,137.8,8,0.5,1,4,2.7756026,8.0754004,549,34,0,44,56.700588,1.2886498,26,11,0.25,0,44,1,11,0.25,43,0,12.116701,10.405777,6.7700582,5.7104721,0,258.358,18,0,0,14,0,0,0,0,4,0,0,18,14.190234,10.483128,8.1169376,5.7551303,0,0.50325835,5.1699252,94,2.9773135,1.6791115,-1.6791115,0.15809232,0.22973605,102.36926,0,0,0,20.648346,14.708499,0,91.048286,37.495354,0,0,0,13.566921,18.038837,0.77519935,0.53763866,0.10610391,0.22480063,0.46236131,0.11869672,230.9129,160.1494,31.605757,66.962601,137.7261,35.356846,1.678,-1.679,1.678,-1.679,0.1579261,0.22989875,0.77519935,0.53763866,0.10610391,0.22480063,0.46236131,0.11869672,230.9129,160.1494,31.605757,66.962601,137.7261,35.356846,0.1579261,0.22989875,16.055555,5.1747918,2.8049672,15.235658,4.894629,2.6467516,4.1429386,45.18462,31.297382,6.9462476,4,0,0,3,13,2.503756,0,0,0,212.48477,14.708499,40.700764,2.586,25.385227,7.7454643,34.862103,25.385227,4.4107962,0,0,0,75.473625,166.63008,6.9460602,34.862103,25.385227,29.796022,0,0,75.473625,7.7454643,166.63008,66.760002,0.69658339,297.87552,370.89313,2.99,2.7522643,-148.9207,-1086.9424,-213.46902,-10.44675,10.44675,0.92774999,62.771709,13.131079,-3.1371639,27.725323,0.0014440208,0.80168623,1.0423292,7.1475024,1.5581446,13.724031,30.862486,2.6860077,-149.5175,-1067.1887,-163.72977,-10.80384,10.80384,0.79000002,0.56627715,2422.3896,3.0620413,2.6305523,-140.34346,-1071.7084,-209.69095,-10.73667,10.73667,0.88954002,463.83011,317.22388,146.60622,368.17099,95.659111,532.30164,246.15186,170.61765,286.14981,0.68392259,0.31607744,0.79376262,0.20623739,1.1476221,0.53069401,299.33853,0.95241702,0.24022849,2.629914,1.5403472,1.2890027,271.26562
mol1476,s1c2ccccc2[nH0]c1C(Oc1cccc(C)c1)=Cc1ccc(C)cc1,138,11,0.45454547,0.83333331,6,3.3217514,9.1348543,1685,37,21,45,62.38084,1.386241,19,6,0.125,22,48,1,7,0.14583333,25,0,15.58576,13.505553,9.3776417,7.2974348,0,357.47699,26,0,0,23,0,0,0,1,1,0,1,29,17.93251,15.811191,12.669836,10.220346,0,0.42228913,5.8579812,138,1.3897572,1.4598013,-1.4598013,0.12852198,0.21104972,34.267929,79.066605,0,19.760618,0,0,0,95.116653,112.50268,0,0,0,5.6825762,2.503756,0.97653681,0.61853009,0.023463208,0.023463208,0.38146988,0,340.71448,215.80566,8.1863317,8.1863317,133.09515,0,1.461,-1.46,1.461,-1.46,0.12867899,0.2109589,0.97653681,0.61853009,0.023463208,0.023463208,0.38146988,0,340.71448,215.80566,8.1863317,8.1863317,133.09515,0,0.12867899,0.2109589,19.322235,9,5.0934258,14.05334,6.4558129,3.6174917,3.4894514,57.951069,26.286934,11.023463,1,0,0,0,20,5.6825762,0,0,0,294.89816,34.795959,0,6.4902401,10.999887,16.78553,0,0,10.486299,0,0,219.85156,17.643185,103.17315,11.0477,0,27.785418,0,15.729727,8.1333561,211.71822,17.643185,97.929718,22.120001,0.70975578,348.90082,503.66199,7.1259999,0.5591538,-170.22464,-1297.1024,87.159248,-8.8315001,8.8315001,-0.59925002,79.170219,8.4750748,-0.69976342,49.794422,0.054924995,-1.4494237,-0.2865296,5.2042103,0.19967394,15.928116,50.494186,0.55418772,-171.95201,-1293.8574,59.741589,-9.0105696,9.0105696,-0.72816002,0.14394255,5851.2881,4.0457745,0.80684388,-158.59624,-1272.9116,80.565979,-9.1170597,9.1170597,-0.83831,649.75293,397.11334,252.63957,641.54596,8.2069378,580.18262,368.85379,144.47377,211.32881,0.61117589,0.38882408,0.98736912,0.012630859,0.892928,0.56768316,392.23569,0.99105597,0.11239821,3.8013327,2.5204849,1.2744288,360.70312
mol1477,Clc1ccc(OC(=Cc2ccc(OC)cc2)c2sc3ccccc3[nH0]2)cc1,138,13,0.46153846,0.85714287,7,3.4511855,9.2353439,1915,39,21,43,69.221886,1.6098114,16,6,0.13043478,22,46,1,7,0.15217391,23,0,16.127901,12.505553,9.5569611,6.2974348,0,393.89398,27,0,0,22,1,0,0,1,2,0,1,30,18.639618,14.811191,13.207841,9.0656462,0,0.41024774,5.9068904,142,1.3638225,1.6190183,-1.6190183,0.1158829,0.21489067,38.193016,100.32129,0,19.760618,0,0,0,104.43237,90.856468,0,0,0,5.6825762,5.0075121,0.9706521,0.56548184,0.029347908,0.029347908,0.43451819,0,353.56375,205.97893,10.690088,10.690088,158.27492,0,1.617,-1.62,1.617,-1.62,0.11626469,0.21481481,0.9706521,0.56548184,0.029347908,0.029347908,0.43451819,0,353.56375,205.97893,10.690088,10.690088,158.27492,0,0.11626469,0.21481481,20.280001,9.6668653,5.3314347,15.814992,7.4615855,4.0838947,4.3705525,57.172688,25.343311,11.286876,1,0,0,0,19,5.6825762,0,0,0,301.42432,45.758236,0,6.5616999,21.999775,16.78553,0,0,4.115149,35.383869,0,223.35217,17.643185,80.913185,11.2905,0,38.785305,0,14.602005,11.633963,211.71822,17.643185,105.8102,31.35,0.77867723,364.25385,505.85013,7.0409999,2.7159798,-192.95752,-1398.5522,57.424648,-8.7997398,8.7997398,-0.73176003,86.531479,14.405644,-1.2615479,51.889656,0.035824668,-3.7010841,0.080368876,4.979425,0.12577373,15.14056,53.151203,3.3560736,-193.88387,-1392.1654,28.765459,-8.8055401,8.8055401,-0.85358,0.59366554,7653.168,4.4078918,2.4539895,-177.88718,-1370.731,54.695438,-8.9282999,8.9282999,-0.94436002,656.44995,378.53305,277.9169,639.32343,17.12652,612.08795,450.2254,100.61614,161.86255,0.57663655,0.42336345,0.97391039,0.026089605,0.93242133,0.68584877,394.92923,1.1049404,0.11603058,3.5701969,2.6131375,1.2161256,356.48438
mol1479,O=C(c1ccc2CCc3cccc1c32)C(O)c1ccccc1,138,10,0.5,1,5,3.1272647,8.6346369,997,38,16,38,46.982685,1.2363864,16,4,0.097560972,17,41,1,4,0.097560972,23,0,12.120528,11.265066,7.5621643,7.0998411,0,288.34598,22,0,0,20,0,0,0,0,2,0,0,25,15.104083,13.104083,10.75402,9.5993195,0,0.47938794,5.643856,122,1.4704711,1.3974487,-1.3974487,0.15086529,0.27138883,19.270084,46.919247,4.9049287,8.458519,10.324173,0,0,28.445324,122.54904,0,0,0,13.566921,7.7675405,0.87926036,0.6572274,0.081365339,0.12073965,0.34277257,0.039374314,230.54713,172.32883,21.334461,31.658634,89.876953,10.324173,1.398,-1.397,1.398,-1.397,0.1509299,0.27129564,0.87926036,0.6572274,0.081365339,0.12073965,0.34277257,0.039374314,230.54713,172.32883,21.334461,31.658634,89.876953,10.324173,0.1509299,0.27129564,15.5232,6.4814816,2.8106508,10.883744,4.4605303,1.9082538,2.2066941,47.472687,18.449312,8.7194538,2,0,0,1,19,13.566921,0,0,0,211.4117,8.458519,13.566921,3.95014,25.385227,5.6876111,0,0,36.604515,37.736813,0,181.57777,6.4686494,0,8.7199297,23.862217,25.385227,0,19.210949,5.1459289,214.16866,5.6876111,0,37.299999,0.70434338,262.20578,409.38272,4.2319999,2.1032071,-148.33211,-1032.0186,-5.7237101,-8.6563797,8.6563797,-0.57428002,79.832306,12.963086,2.8974872,50.912521,0.033655535,-2.3593495,0.63115913,6.1004267,5.2873244,9.1914568,48.015034,1.6798291,-148.57494,-1023.0663,-10.52355,-8.69415,8.69415,-0.67306,0.44804019,3874.1494,3.665483,1.9041084,-138.86844,-1014.7247,-9.5092096,-8.7301197,8.7301197,-0.66900003,530.90723,294.24472,236.66249,475.68298,55.224251,411.35413,330.61749,57.582241,80.736633,0.55423003,0.44576997,0.89598137,0.10401865,0.77481359,0.62274063,308.74915,0.99344009,0.083052978,3.6488433,1.67656,1.0515569,290.25
mol1481,[nH0]1c2ccccc2[nH0]c(c1c1ccccc1)c1cccc2ccccc21,138,10,0.5,1,5,3.1254632,9.1547108,1501,45,26,42,50.438232,1.2009103,16,2,0.043478262,28,46,0,2,0.043478262,18,0,14.132031,13.237604,8.7038279,7.809401,0,332.40601,26,0,0,24,0,0,0,2,0,0,0,30,17.346724,15.93251,12.898979,11.265986,0,0.43230852,5.9068904,144,1.3894655,1.3847222,-1.3847222,0.070882551,0.17549403,4.4170794,95.04438,0,0,0,0,0,28.926888,171.56865,0,0,11.365152,0,0,0.96349394,0.68051916,0.036506083,0.036506083,0.31948084,0,299.957,211.86069,11.365152,11.365152,99.461456,0,1.3839999,-1.3839999,1.3839999,-1.3839999,0.070809245,0.17557803,0.96349394,0.68051916,0.036506083,0.036506083,0.31948084,0,299.957,211.86069,11.365152,11.365152,99.461456,0,0.070809245,0.17557803,18.055555,8.1632652,3.6800001,11.619911,5.1516695,2.2899339,2.3023825,55.108688,20.131311,10.589129,2,0,0,0,20,11.365152,0,0,0,261.77008,26.798204,0,6.1170001,0,33.57106,0,0,0,0,0,303.6098,0,0,10.7916,0,33.57106,0,0,21.318848,282.29095,0,0,25.780001,0.68579596,311.32214,484.70102,6.3435302,0.33697182,-160.62912,-1254.6503,145.99661,-8.70226,8.70226,-0.74299997,96.836151,4.6190071,3.2811084,70.194855,0.012087326,-1.3399236,0.1034036,9.1554861,0.25921401,12.751309,66.91375,0.4052715,-160.71162,-1247.5073,123.10287,-8.6103001,8.6103001,-0.76959002,0.0060381442,4385.1562,3.6321027,0.09548822,-147.96275,-1229.781,129.284,-8.8262796,8.8262796,-0.94924998,584.74786,321.90625,262.84164,571.84357,12.904326,445.51822,363.77283,59.064606,81.745415,0.55050433,0.44949567,0.9779318,0.022068189,0.76189798,0.62210202,354.66629,0.99110103,0.18184596,3.0333352,2.468565,1.2935172,335.39062
mol1483,O=[N+]([O-])c1cc2CCC(N(c2cc1CCC(=O)C)C(=O)c1ccccc1)C,138,12,0.5,1,6,3.3441379,9.2477646,1772,45,12,49,74.77462,1.5260127,22,8,0.15686275,12,51,3,8,0.15686275,36,0,15.474649,12.947229,9.0640593,7.3616428,1,366.41699,27,0,0,21,0,0,0,2,4,0,0,29,19.551678,14.396976,12.879918,9.2371836,0,0.40063059,5.8579812,140,1.7515843,1.8311518,-1.8311518,0.1499837,0.16663615,94.934212,38.151123,8.458519,0,0,19.649082,0,102.57255,36.764713,0,0,0,61.064888,0,0.77678353,0.55421704,0.16887644,0.22321646,0.44578299,0.054340016,280.8811,200.40215,61.064888,80.713974,161.19293,19.649082,1.834,-1.83,1.834,-1.83,0.14994547,0.16666667,0.77678353,0.55421704,0.16887644,0.22321646,0.44578299,0.054340016,280.8811,200.40215,61.064888,80.713974,161.19293,19.649082,0.14994547,0.16666667,21.702734,9.6668653,5.1358023,16.088139,7.0772605,3.7252657,4.2170353,57.037445,29.202555,10.261086,2,0,0,0,18,27.133842,0,0,0,250.06354,68.738197,0,4.0978398,3.1243138,18.032011,27.844185,50.935009,33.418941,37.736813,0,123.50229,37.736813,72.165527,10.31329,54.810047,0,54.059322,13.538693,5.513495,198.97591,10.946395,66.652031,83.199997,0.74177545,361.59509,493.9729,3.902,10.871332,-203.09831,-1560.1947,-24.20043,-9.3355398,9.3355398,-0.60799003,84.553017,8.7352228,-3.0032372,52.039154,0.10631335,-5.0134187,1.7235111,6.717104,0.34792662,15.231712,55.042393,10.266142,-203.59688,-1546.3273,-12.82285,-9.5464001,9.5464001,-0.85746998,1.9287319,6349.9785,4.1629224,10.717042,-187.49669,-1531.5909,-52.938461,-9.3213797,9.3213797,-0.71947002,617.91675,353.05081,264.86594,486.35431,131.56244,647.49518,484.70468,88.184853,162.7905,0.57135659,0.42864341,0.78708708,0.21291289,1.047868,0.78441745,389.86066,1.0527806,0.088470861,3.6186943,2.2834425,1.0763463,348.04688
mol1486,N1=NC(C)=C(C)C1C,138,4,0.5,1,2,1.7340068,5.6848931,58,8,0,17,23.447769,1.3792804,9,3,0.17647059,0,17,2,3,0.17647059,15,0,5.3944273,4.5,2.6472137,2,1,109.152,8,0,0,6,0,0,0,2,0,0,0,8,6.1462646,4.7320509,3.715214,2.3987174,0,0.8112781,4,38,2.4981883,0.41101307,-0.41101307,0.15291816,0.38433811,38.388474,15.607642,0,0,0,0,0,56.243034,0,0,18.842079,0,0,0,1,0.58168888,0,0,0.41831115,0,129.08122,75.085114,0,0,53.996117,0,0.44400001,-0.442,0.44400001,-0.442,0.29954955,0.39366516,1,0.59879857,0,0,0.40120146,0,129.08122,77.293648,0,0,51.787575,0,0.29954955,0.39366516,6.125,2.0826447,1.0650887,4.4656997,1.4391412,0.70171767,0.80334657,18.761137,11.158863,3.2459309,2,0,0,0,4,18.842079,0,0,0,90.433891,13.399102,0,1.43119,0,5.513495,0,4.4107962,0,33.326015,0,0,0,99.978043,3.5135,0,33.326015,4.4107962,0,0,0,5.513495,99.978043,24.719999,0.67496115,129.08122,161.71597,1.094,3.5920105,-56.52924,-250.24672,75.54628,-9.8113499,9.2373199,-5.63802,56.47818,30.324057,-0.63050562,1.9765155,8.3911684e-05,-0.29938844,-8.7979393,30.107462,40.835869,2.868,2.6070211,4.7665949,-56.714897,-249.77673,46.327572,-10.06229,10.35808,-6.3462601,0.61335373,401.52716,1.9179691,3.7575393,-50.840546,-242.22641,56.486961,-10.04131,9.3140297,-5.7765098,294.83115,177.31961,117.51154,294.83115,0,72.878357,48.414753,59.808075,24.463608,0.60142767,0.39857233,1,0,0.24718678,0.16421179,147.2953,0.88910878,0.070029527,1.9968418,1.2872772,0.52842611,122.76562
mol1487,Brc1cccc2c(cccc12)CN,138.5,6,0.5,1,3,2.374434,7.1243439,224,20,10,23,32.768898,1.4247346,10,2,0.083333336,11,24,0,2,0.083333336,13,0,8.7125196,6.1712084,4.9818163,3.5915873,0,236.112,13,0,1,11,0,0,0,1,0,0,0,14,9.2591486,7.2591486,6.3256984,5.0412416,0,0.64772749,4.8073549,66,2.0753293,0.74935716,-0.74935716,0.15816087,0.43515736,23.975306,25.592316,17.238026,0,0,0,0,62.505371,61.274521,0,0,0,0,6.6511192,0.96627849,0.66129196,0.033721518,0.033721518,0.33870807,0,190.58554,130.43102,6.6511192,6.6511192,66.805649,0,0.75,-0.75,0.75,-0.75,0.15866667,0.43466666,0.96627849,0.66129196,0.033721518,0.033721518,0.33870807,0,190.58554,130.43102,6.6511192,6.6511192,66.805649,0,0.15866667,0.43466666,9.5510206,4.0221605,1.7751479,8.3902969,3.4920967,1.5259339,2.2538252,30.177931,11.56207,5.857388,1,0,0,1,12,0,0,0,0,167.65315,0,17.742489,3.4007001,32.897186,0,0,0,3.185575,0,0,114.06014,0,64.393669,6.0468402,0,0,0,3.185575,41.098221,124.29868,0,45.954094,26.02,0.87782049,197.23666,268.97525,3.178,0.20754036,-91.320961,-483.32709,44.05201,-8.8976202,8.8976202,-0.72824001,39.586266,2.0592833,0.85235429,33.259472,0.006328085,-0.13942011,0.098261192,5.0413098,0.090832978,-0.87838936,32.40712,0.43884736,-91.151772,-481.01181,45.402538,-8.8839598,8.8839598,-0.81647003,0.075338691,1836.4408,2.7888775,0.37229693,-85.536354,-474.04352,47.571072,-9.0384703,9.0384703,-0.80155998,381.56149,180.42024,201.14125,362.69431,18.867208,135.31519,150.85594,20.721016,15.540763,0.47284707,0.5271529,0.95055264,0.049447358,0.3546353,0.3953647,215.75314,1.1907934,0.0674062,2.1969411,1.785624,0.57038534,198.28125
mol1488,O=C1N2C=CC=CC2Cc2c(C)c(C)c(C)c(C)c12,138.5,8,0.375,0.60000002,5,2.7377052,8.2424345,604,38,6,38,49.223755,1.295362,19,4,0.1,6,40,3,4,0.1,31,0,11.94932,11.093858,6.7892637,5.8451352,0,253.345,19,0,0,17,0,0,0,1,1,0,0,21,13.731687,12.154336,9.0197449,7.3674793,0,0.51875818,5.3923173,106,1.8843013,1.0971644,-1.0971644,0.23653761,0.28033116,78.669861,24.472891,0,0,0,12.949531,0,106.98962,24.509808,0,0,0,13.566921,0,0.89846611,0.5554722,0.051948965,0.10153389,0.44452783,0.049584925,234.64218,145.06636,13.566921,26.516451,116.09228,12.949531,1.102,-1.097,1.102,-1.097,0.23593466,0.28076571,0.89846611,0.5554722,0.051948965,0.10153389,0.44452783,0.049584925,234.64218,145.06636,13.566921,26.516451,116.09228,12.949531,0.23593466,0.28076571,13.959184,5.0800781,2.0860119,10.612027,3.7982657,1.5394766,2.1214368,44.491066,23.708933,7.6974587,1,0,0,0,16,13.566921,0,0,0,221.11807,12.949531,0,3.3706501,0,8.3830976,3.9819686,0,42.975666,18.868406,0,70.143913,0,133.30406,7.73315,23.862217,3.1243138,0,23.095419,0,89.012314,5.2587838,133.30406,20.309999,0.67186534,261.15863,377.07706,3.1270001,3.4121947,-128.57329,-912.64331,7.2919202,-8.2789698,8.2789698,-0.31652999,67.21315,4.876018,-0.19359535,52.429581,0.12031755,-2.5359795,1.4848402,7.2973828,0.090423077,1.0050088,52.623177,2.9089291,-128.83189,-905.30829,14.04479,-8.4319,8.4319,-0.60633999,0.56045789,2530.8774,3.1606717,3.34565,-119.81494,-895.60309,-8.3310804,-8.3045101,8.3045101,-0.41534999,471.39426,315.68365,155.7106,446.24323,25.151041,347.88339,170.81453,159.97307,177.06886,0.66968077,0.33031926,0.94664544,0.053354576,0.73798817,0.36236021,282.7034,0.95019221,0.042903353,3.0509131,1.9875827,0.63193941,266.625
mol1493,Ic1ccc(NC(=S)C(=O)c2ccccc2)cc1,138.5,11,0.45454547,0.83333331,6,3.1867447,8.0167646,663,24,12,28,48.083687,1.7172745,10,4,0.13793103,12,29,2,4,0.13793103,15,0,12.364609,7.6961522,6.8162789,4.2320509,0,367.20999,18,0,0,14,0,0,1,1,1,0,1,19,12.957819,9.2507124,8.6647034,6.1161566,0,0.52150291,5.2479277,88,1.7498571,1.0611534,-1.0611534,0.18123785,0.27011409,20.623798,38.388474,40.003525,8.458519,0,0,0,96.009628,61.274521,0,0,0,13.703812,0,0.95078754,0.61404353,0.049212452,0.049212452,0.38595647,0,264.75845,170.98796,13.703812,13.703812,107.47431,0,1.059,-1.062,1.059,-1.062,0.18130311,0.27024481,0.95078754,0.61404353,0.049212452,0.049212452,0.38595647,0,264.75845,170.98796,13.703812,13.703812,107.47431,0,0.18130311,0.27024481,14.409972,6.9632001,4.2666669,13.007555,6.245461,3.8088143,4.5132322,41.45993,17.280069,8.6074543,2,0,0,1,12,44.951431,0,0,5.6825762,194.51511,23.833683,0,3.9567001,0,24.411711,0,0,27.047791,0,0,160.4483,0,104.73078,8.6953201,23.862217,0,0,3.185575,22.427141,158.78867,6.40096,101.97404,61.189999,1.0277728,278.46228,357.28711,3.793,4.2688198,-129.97479,-745.30322,69.155357,-8.8402996,8.8402996,-1.08588,59.07206,10.942332,1.2513978,40.760609,0.1298615,-1.7774165,1.033704,2.7525425,0.6524328,3.4530084,39.509212,4.0809779,-131.30922,-742.46313,65.81601,-9.0136003,9.0136003,-1.01296,0.50278413,6958.7749,4.3532052,4.9686418,-118.86179,-724.58466,79.798073,-8.88095,8.88095,-1.44938,515.68115,238.87202,276.80914,485.34943,30.331743,252.96548,293.97131,37.937103,41.005821,0.46321651,0.53678352,0.94118118,0.058818795,0.49054629,0.57006407,294.2811,1.3664422,0.090252966,3.5764751,1.2398517,1.0744493,268.73438
mol1494,O=[N+]([O-])c1ccc(cc1)C=Cc1ccccc1[N+](=O)[O-],138.5,11,0.45454547,0.83333331,6,3.3335979,8.3147802,914,28,12,30,50.684467,1.6894822,10,4,0.12903225,12,31,3,5,0.16129032,16,0,10.300923,7.7735028,5.7369113,4.559401,0,270.24399,20,0,0,14,0,0,0,2,4,0,0,21,14.53517,9.3804693,9.575387,6.5993195,0,0.48464775,5.3923173,98,1.7287371,1.4198573,-1.4198573,0.19591554,0.18194053,36.764713,52.918468,0,0,0,13.399102,0,51.228157,36.764713,0,0,0,67.862099,0,0.68617415,0.60190243,0.26207933,0.31382585,0.39809754,0.051746525,177.67604,155.85497,67.862099,81.2612,103.08228,13.399102,1.423,-1.419,1.423,-1.419,0.19536191,0.18181819,0.68617415,0.60190243,0.26207933,0.31382585,0.39809754,0.051746525,177.67604,155.85497,67.862099,81.2612,103.08228,13.399102,0.19536191,0.18181819,16.371881,7.8520408,4.7647057,10.803572,5.056282,3.0135164,2.7312951,36.715931,13.44407,7.2101011,0,0,0,0,14,0,0,0,0,170.55809,81.2612,0,3.6733999,0,14.171232,0,101.87002,6.37115,0,0,141.14548,35.286369,5.513495,7.5120802,14.171232,0,101.87002,6.37115,5.513495,141.14548,35.286369,0,91.639999,0.80765188,258.93726,334.60455,4.3779998,8.4976425,-156.88588,-902.68384,73.451599,-10.04303,10.04303,-1.4083101,65.378578,6.4915795,-2.1361871,40.280556,0.022255925,-8.0425386,1.3229804,3.441864,0.52235389,13.81934,42.416744,8.7218885,-157.19841,-897.12799,93.556213,-10.04384,10.04384,-1.4696,1.9769995,4397.9272,4.0340939,8.5018187,-143.31381,-880.40649,48.767971,-10.24644,10.24644,-1.50492,483.76151,237.51498,246.24652,320.74945,163.01205,337.98383,349.4238,8.7315369,11.439991,0.49097538,0.50902462,0.66303217,0.33696783,0.69865793,0.72230595,275.55356,1.1317639,0.024240732,3.6689448,1.512176,0.57123399,238.78125
mol1498,Clc1ccc(cc1)C1c2ccc3ccccc3c2NC=2CC(C)(C)CC(=O)C=21,139,11,0.45454547,0.83333331,6,3.1669381,9.3725243,1764,53,16,50,67.988907,1.3597782,22,3,0.055555556,17,54,2,3,0.055555556,35,0,16.807209,14.765066,10.110711,8.8396397,0,387.91,28,0,0,25,1,0,0,1,1,0,0,32,19.465891,16.758783,13.427453,11.456256,0,0.40790597,6,162,1.4662187,1.394658,-1.394658,0.11603886,0.20958677,77.95649,42.653858,8.6190128,8.458519,0,0,0,39.836739,165.11653,0,0,0,13.703812,0,0.96154344,0.61361068,0.038456589,0.038456589,0.38638929,0,342.64114,218.65709,13.703812,13.703812,137.68788,0,1.398,-1.3940001,1.398,-1.3940001,0.11587983,0.20946915,0.96154344,0.61361068,0.038456589,0.038456589,0.38638929,0,342.64114,218.65709,13.703812,13.703812,137.68788,0,0.11587983,0.20946915,19.933594,7.6018324,3.6548443,15.525531,5.862339,2.7986772,3.2505686,62.751446,26.088554,11.406178,1,0,0,1,23,13.566921,0,0,5.6825762,295.87177,21.857622,0,6.7200999,0,23.698362,23.862217,0,6.37115,5.9423227,4.4107962,185.07838,37.736813,108.55742,11.62537,23.862217,0,0,16.724268,29.414034,214.16866,5.6876111,105.80067,29.1,0.72445381,356.34497,535.45166,6.2379999,5.7807946,-190.98387,-1569.9498,30.504419,-8.1242704,8.1242704,-0.59434003,85.234222,7.8097167,-0.245928,66.343536,0.043790985,-2.37871,0.076811597,9.5211792,0.23254849,1.4391848,66.58947,5.706986,-190.36729,-1555.1244,39.781559,-8.2480602,8.2480602,-0.69700998,0.64247751,6349.7002,4.0458627,4.7818499,-176.63872,-1542.8871,18.9242,-8.2721004,8.2721004,-0.68541002,633.37207,357.7829,275.58917,610.07245,23.299599,500.18048,384.17133,82.193703,116.00916,0.5648858,0.4351142,0.96321338,0.03678659,0.78971034,0.6065492,395.96066,1.0137711,0.15562902,3.1286833,2.597739,1.2342607,382.64062
mol1499,O=C1C=2CNN(C)C=2N=CC1=C(O)OCC,139,9,0.44444445,0.80000001,5,2.8281348,7.7011905,424,25,0,29,50.046677,1.7257475,13,5,0.16666667,0,30,4,6,0.2,26,0,9.1497011,6.4915638,4.9996519,2.3493352,1,223.23199,16,0,0,10,0,0,0,3,3,0,0,17,11.706742,7.0080719,7.6470656,2.8569367,0,0.56510133,5.0874629,82,2.0059028,1.6750216,-1.6750216,0.13097484,0.20291087,87.300018,32.164532,19.809576,23.167019,10.324173,0,0,18.747677,0,0,0,9.5579309,13.566921,10.271297,0.80560899,0.23184396,0.14848728,0.19439104,0.76815605,0.04590375,181.18881,52.143826,33.396149,43.720322,172.76532,10.324173,1.674,-1.675,1.674,-1.675,0.13082437,0.20298508,0.80560899,0.23184396,0.14848728,0.19439104,0.76815605,0.04590375,181.18881,52.143826,33.396149,43.720322,172.76532,10.324173,0.13082437,0.20298508,12.456747,5.1041665,2.3397613,9.5673075,3.8450861,1.7370812,2.2991951,31.97431,19.725691,5.6684079,4,0,0,3,7,5.6825762,0,0,0,130.38248,36.861336,36.554882,0.1076,17.888229,8.6894026,52.076462,64.75106,0,65.683067,0,0,0,33.326015,5.7571502,34.862103,19.787321,43.273457,16.000351,0,0,45.053448,83.437561,74.160004,0.79220802,224.90913,281.78458,-0.207,4.7493505,-131.79164,-750.08582,-33.170551,-8.4453897,8.4453897,-1.03862,44.280972,26.164761,-5.5300198,21.271933,0.062531404,-3.4124396,-0.53908724,1.5427139,1.753803,-4.2218804,26.801952,4.8854823,-132.24669,-745.55817,-61.6539,-8.6158199,8.6158199,-1.07706,0.15454198,2233.9102,3.1634037,3.9203072,-119.32858,-731.05298,-63.318699,-8.4626598,8.4626598,-1.0960701,438.40598,354.91025,83.49572,364.75815,73.64782,594.11975,139.85533,271.41452,454.26443,0.80954701,0.19045296,0.83200997,0.16799,1.3551817,0.31900871,240.56421,1.0711387,0.019693635,3.498225,1.5244336,0.49091998,208.40625
mol1500,O=C(O)C1C=C(C)c2ccccc21,139,6,0.5,1,3,2.374434,7.1226959,223,19,6,23,30.768896,1.3377781,10,3,0.125,6,24,2,3,0.125,16,0,7.3195634,6.4641018,4.2044401,3.7767091,0,174.19899,13,0,0,11,0,0,0,0,2,0,0,14,9.4222851,7.4222851,6.1983771,5.0436769,0,0.64772749,4.8073549,68,2.1073833,1.0191405,-1.0191405,0.26582277,0.32436872,17.061544,21.326929,0,0,10.324173,14.708499,0,25.373297,61.274521,0,0,0,13.566921,7.7675405,0.72948539,0.62998903,0.12446928,0.27051464,0.37001097,0.14604534,125.03629,107.98228,21.334461,46.367134,63.421146,25.032671,1.02,-1.0190001,1.02,-1.0190001,0.26568627,0.32482827,0.72948539,0.62998903,0.12446928,0.27051464,0.37001097,0.14604534,125.03629,107.98228,21.334461,46.367134,63.421146,25.032671,0.26568627,0.32482827,9.5510206,3.6300001,1.6460905,6.7601585,2.4868608,1.0966434,1.293198,27.631929,11.89007,5.0313997,2,0,0,2,10,0,0,0,0,117.28508,14.708499,27.133842,2.2716999,0,7.7454643,23.862217,25.385227,6.37115,0,4.4107962,91.401497,0,33.326015,5.0469799,23.862217,0,25.385227,10.781946,3.185575,88.215919,7.7454643,33.326015,37.299999,0.72306013,171.40343,240.9191,2.0339999,4.3588614,-94.804504,-496.87659,-42.420712,-9.1766596,9.1766596,-0.38409999,29.356573,15.852747,0.075080507,17.15225,0.0018016356,-3.9810617,-0.84337336,2.3736942,0.17878568,-5.1805477,17.077171,4.2404294,-95.043205,-494.27664,-50.148918,-9.1203403,9.1203403,-0.52995998,0.66656631,1072.4518,2.4812245,4.1977515,-88.656548,-486.97113,-51.984329,-9.2832499,9.2832499,-0.47497001,365.64148,197.31108,168.33041,274.96753,90.67395,201.25729,171.52869,28.980659,29.728603,0.53962988,0.46037012,0.75201404,0.24798594,0.55042249,0.46911713,197.56233,0.97616106,0.0857521,2.0232911,1.9253017,0.5924896,178.45312
mol1505,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1occc1)c1ccc([N+](=O)[O-])cc1,139,12,0.5,1,6,3.4054239,9.558795,2309,50,22,42,75.367737,1.7944698,12,6,0.13333334,22,45,2,6,0.13333334,21,0,15.905113,10.928204,10.005148,5.9373927,0,424.38901,30,0,0,20,0,0,0,2,7,0,1,33,21.302753,13.104083,14.391884,8.5244045,0,0.37824166,6.044394,162,1.543157,2.9584186,-2.9584186,0.11403168,0.15759012,51.228157,69.452164,4.2653861,8.458519,0,34.500744,4.1846013,49.019615,54.162773,0,0,0,47.497971,40.422638,0.6514082,0.52617538,0.24207711,0.3485918,0.47382459,0.10651469,236.58661,191.103,87.920609,126.60595,172.08957,38.685345,2.96,-2.957,2.96,-2.957,0.11385135,0.15759215,0.6514082,0.52617538,0.24207711,0.3485918,0.47382459,0.10651469,236.58661,191.103,87.920609,126.60595,172.08957,38.685345,0.11385135,0.15759215,23.168043,9.8680553,4.8595042,16.532173,6.9531651,3.3934948,3.8316975,53.915516,25.640484,10.69781,4,0,0,0,16,56.468704,0,0,0,210.55769,87.624626,0,3.9066,0,80.541512,6.8792672,50.935009,32.067783,22.342936,0,222.61586,0,2.7567475,10.26277,98.360985,19.596598,54.036476,8.2055683,11.391144,213.98146,5.6876111,6.8792672,136.2,0.87037063,363.19257,487.59573,3.0480001,5.6360044,-241.40237,-1770.2085,34.836128,-9.9014997,9.9014997,-1.89504,57.180683,13.009006,-5.5014453,36.107002,0.076112829,-18.26111,-0.50910729,4.552319,0.93560535,3.9453521,41.608444,6.3913798,-243.26224,-1748.165,124.88743,-9.70893,9.70893,-1.9894,1.9263941,7592.8467,4.229804,5.8177438,-221.65797,-1722.0294,1.51916,-9.8485804,9.8485804,-1.87647,625.28497,326.70517,298.57983,441.03983,184.24518,967.0473,882.90051,28.125343,84.146759,0.52249002,0.47750998,0.70534205,0.29465792,1.5465704,1.411997,387.84067,1.1947258,0.063889548,3.5608306,2.6608462,0.90004909,355.21875
mol1510,Clc1[nH0]c(N)[nH0]c(CC)c1C,139,5,0.40000001,0.66666669,3,2.2090006,6.6298118,146,15,6,21,34.613014,1.6482387,10,4,0.19047619,6,21,0,4,0.19047619,15,0,7.3127775,4.7071066,3.8107092,2.0606601,0,171.631,11,0,0,7,1,0,0,3,0,0,0,11,8.4307213,5.0165076,5.1470656,2.3593719,0,0.68403846,4.4594316,52,2.5561187,0.86778921,-0.86778921,0.23087749,0.31172463,36.331627,6.6995511,26.248783,0,15.681574,0,0,27.44899,48.329624,0,0,11.365152,6.6511192,0,0.81148738,0.52470779,0.10078671,0.18851264,0.47529221,0.087725937,145.05858,93.794884,18.016272,33.697845,84.96154,15.681574,0.86799997,-0.86900002,0.86799997,-0.86900002,0.23041475,0.31185269,0.89921331,0.52470779,0.10078671,0.10078671,0.47529221,0,160.74016,93.794884,18.016272,18.016272,84.96154,0,0.23041475,0.31185269,9.090909,3.5999999,1.9753087,8.0634632,3.1512535,1.7088202,2.3100014,24.46793,13.33207,4.5298076,2,0,0,1,5,11.365152,0,0,17.742489,106.41588,31.391884,0,1.60929,32.897186,33.57106,0,0,5.9423227,18.868406,0,3.0717793,0,107.69977,4.59094,0,33.57106,0,5.9423227,4.9708719,51.765594,0,105.80067,51.799999,0.79964632,178.75642,214.63364,1.25,1.9374406,-87.962257,-424.37448,24.371811,-9.0754004,9.0754004,-0.13333,20.786829,8.8576298,-4.70784,12.969366,0.025858998,-0.80690467,0.26566148,1.2392954,0.62474799,-2.5709829,17.677206,2.1295016,-87.318146,-422.18881,4.5493398,-9.6164398,9.6164398,-0.56164998,0.37481186,1022.3365,2.4406137,1.5219803,-77.518547,-410.32281,4.0919299,-8.9871998,8.9871998,-0.38394001,355.18961,216.74969,138.43993,309.03989,46.149731,188.13873,120.30429,78.309769,67.834442,0.61023659,0.38976341,0.87007016,0.12992984,0.52968532,0.33870441,192.75395,1.0566988,0.10181476,2.0876617,1.6943116,0.66614002,162.42188
mol1512,O=C1OC2c3ccccc3CCC2CC1,139.2,7,0.42857143,0.75,4,2.5772843,7.5332494,330,24,6,29,37.472763,1.2921642,14,0,0,6,31,1,0,0,24,0,8.609025,7.7925286,5.6169128,4.9729619,1,202.25299,15,0,0,13,0,0,0,0,2,0,0,17,10.250712,8.5436058,7.3433366,5.9494896,0,0.61261392,5.0874629,82,1.7518177,0.98353636,-0.98353636,0.26713726,0.31199867,47.089787,26.231859,0,0,0,14.708499,0,30.521019,49.019615,0,0,0,13.566921,2.503756,0.83239526,0.52064121,0.087511159,0.16760473,0.47935879,0.08009357,152.86227,95.611313,16.070677,30.779177,88.030144,14.708499,0.98400003,-0.98400003,0.98400003,-0.98400003,0.26727644,0.31199187,0.83239526,0.52064121,0.087511159,0.16760473,0.47935879,0.08009357,152.86227,95.611313,16.070677,30.779177,88.030144,14.708499,0.26727644,0.31199187,10.173011,4.1076388,1.8512397,8.0401917,3.1870768,1.4147507,1.7083141,33.819103,18.178898,5.8426709,1,0,0,0,12,13.566921,0,0,0,141.55209,17.212255,0,2.7225699,0,7.7454643,34.862103,0,10.781946,18.868406,0,70.572739,63.073864,0,5.6430998,34.862103,0,4.4107962,12.839799,0,146.04636,7.7454643,0,26.299999,0.71235347,183.64146,283.92224,2.7809999,4.6776643,-108.34969,-653.31818,-72.046432,-9.4579,9.4579,0.24243,36.100403,5.6549611,-0.2468981,30.048729,0.10996121,-2.6603665,0.15887111,3.238924,0.058785714,-3.1110423,30.295628,4.1403694,-108.62087,-648.33868,-64.558289,-9.4468403,9.4468403,-0.02923,0.80946022,1534.0284,2.7540336,4.3731909,-101.63626,-641.47479,-68.331451,-9.5244703,9.5244703,0.16159,398.09497,264.03271,134.06224,338.88565,59.209305,259.8082,131.91725,129.97046,127.89094,0.66324055,0.33675948,0.85126841,0.14873162,0.65262866,0.33137131,220.90584,0.97244322,0.069835111,2.5045173,1.6413548,0.66185206,207.98438
mol1519,O=[N+]([O-])c1ccccc1NN=C1C(=O)CC(C)(C)CC1=O,139.5,10,0.5,1,5,3.19522,8.4867373,960,32,6,36,61.456085,1.7071135,15,5,0.13513513,6,37,4,6,0.16216215,27,0,11.751035,8.7236147,6.435781,4.7415638,0,289.29099,21,0,0,14,0,0,0,3,4,0,0,22,15.620955,9.6293917,9.7993307,5.8400998,0,0.46827638,5.4594316,108,1.9000764,1.7503017,-1.7503017,0.16588104,0.16583355,72.311394,21.089579,6.6995511,32.235603,0,6.6995511,0,12.254904,62.005161,0,13.296394,0,61.064888,0,0.76442623,0.51666164,0.21228367,0.23557374,0.48333836,0.023290066,219.89258,148.62135,61.064888,67.764442,139.03568,6.6995511,1.7539999,-1.75,1.7539999,-1.75,0.16533637,0.16571428,0.76442623,0.51666164,0.21228367,0.23557374,0.48333836,0.023290066,219.89258,148.62135,61.064888,67.764442,139.03568,6.6995511,0.16533637,0.16571428,17.355371,7.0507812,4.4875345,12.677401,5.062501,3.179626,3.0561595,41.149895,20.230104,7.5108919,3,0,0,1,10,36.554882,0,0,9.4210396,157.69591,70.946739,0,2.3209,0,39.105816,47.724434,50.935009,0,16.663008,0,70.572739,37.736813,72.165527,7.7183099,54.810047,16.663008,50.935009,0,23.401724,108.30955,14.131969,66.652031,104.35,0.80004382,287.65701,361.59393,2.0090001,3.7987847,-168.99022,-1093.3369,-8.3371601,-9.2887897,9.2887897,-1.34255,69.576904,12.69679,1.4030564,43.543156,0.17271538,-5.6233525,1.4029287,4.230886,2.4192674,7.530426,42.140099,3.6101122,-169.42897,-1085.8323,7.0753698,-9.7444696,9.7444696,-0.98706001,0.97331601,3817.4368,3.6326075,3.2845013,-153.82913,-1070.9137,-27.622219,-9.1171103,9.1171103,-1.40696,498.28055,286.89368,211.38687,372.95847,125.32207,503.21149,369.92703,75.50679,133.28445,0.57576734,0.42423266,0.74849093,0.25150907,1.0098959,0.74240714,291.86749,1.0954102,0.049974374,3.74297,1.4950895,0.83673906,264.09375
mol1520,O=C(NCCc1ccc(OCc2ccccc2)c(OC)c1)Cc1ccc(OC)c(OCc2ccccc2)c1,139.5,23,0.47826087,0.91666669,12,4.2857594,10.161535,6084,54,24,71,98.557396,1.3881323,33,16,0.21621622,24,74,1,16,0.21621622,49,0,21.814379,19.273138,12.583223,9.5652018,0,511.61798,38,0,0,32,0,0,0,1,5,0,0,41,26.580929,22.045395,18.639692,13.106888,0,0.31455502,6.3575521,188,1.1057609,2.9411204,-2.9411204,0.076603815,0.1208265,88.779953,149.50394,33.834076,8.6190128,12.949531,0,0,66.555084,147.05885,0,0,0,13.566921,10.151916,0.93094718,0.44693813,0.044666618,0.069052801,0.55306184,0.024386179,494.35092,237.33276,23.718836,36.668365,293.68652,12.949531,2.9430001,-2.938,2.9430001,-2.938,0.076452598,0.1208305,0.93094718,0.44693813,0.044666618,0.069052801,0.55306184,0.024386179,494.35092,237.33276,23.718836,36.668365,293.68652,12.949531,0.076452598,0.1208305,30.947056,17.070845,10.413223,23.196297,12.689109,7.6953154,7.7457981,83.434166,45.35783,15.110523,1,0,0,1,27,13.566921,0,0,5.6825762,429.12036,56.798634,0,6.2959399,62.010303,5.2587838,23.862217,18.439579,12.7423,108.50455,0,282.29095,0,62.826229,14.83637,23.862217,43.99955,18.01075,33.716011,0,361.88028,23.698362,70.767738,66.019997,0.70148414,531.01929,729.33649,6.1424799,3.5434363,-275.71716,-2300.3118,-83.166969,-8.4777298,8.4777298,0.26659,129.06219,25.031815,7.6871676,93.518661,0.026433468,-9.8760176,1.5973222,8.0079308,0.82088375,0.88002682,85.831497,3.040062,-276.40482,-2285.1594,-85.796799,-8.4447803,8.4447803,-0.0089400001,0.84413236,25209.154,7.0195012,3.3339312,-257.06989,-2268.6934,-82.521263,-8.6390896,8.6390896,0.17859,944.5481,643.19055,301.35757,896.3465,48.201603,1892.9098,885.38855,341.83298,1007.5212,0.68095052,0.31904948,0.94896859,0.051031388,2.0040374,0.93736732,575.96893,0.99648654,0.050432842,6.7020531,2.3702955,1.5050974,513.42188
mol1524,Brc1ccc(cc1)C1C=2C(=O)Oc3ccccc3C=2OC(NC(=O)c2occc2)=C1C(=O)OCC,140,12,0.41666666,0.71428573,7,3.3452671,10.03782,3255,62,17,53,86.658218,1.6350607,18,8,0.14035088,17,57,5,8,0.14035088,35,0,19.957008,14.63531,11.520667,7.6771913,0,536.33398,35,0,1,26,0,0,0,1,7,0,0,39,24.526369,16.990835,16.973566,10.398178,0,0.34185782,6.2854023,190,1.4813015,2.9850984,-2.9850984,0.099900462,0.15345985,21.522291,97.516411,12.723906,30.027063,0,42.366531,0,94.485641,92.644463,0,0,0,45.845165,5.0075121,0.78916311,0.53825337,0.11501514,0.21083689,0.46174666,0.095821746,348.91977,237.98279,50.852676,93.219208,204.1562,42.366531,2.987,-2.984,2.987,-2.984,0.099765651,0.15348525,0.78916311,0.53825337,0.11501514,0.21083689,0.46174666,0.095821746,348.91977,237.98279,50.852676,93.219208,204.1562,42.366531,0.099765651,0.15348525,26.60092,11.80676,5.5785933,20.101192,8.8434668,4.1518083,5.0789776,67.526276,32.165726,13.020326,3,0,0,1,20,40.700764,0,0,5.6825762,288.53009,90.706642,0,4.7642002,29.010639,20.749712,69.724205,20.926258,35.682186,20.693096,4.4107962,204.63681,0,84.523537,12.75222,103.09377,10.999887,18.01075,32.659946,8.2985325,196.33827,41.675972,79.280106,104.07,0.87634277,442.13898,612.01398,4.6570001,8.4238596,-276.48849,-2296.9111,-109.42034,-9.3176699,9.3176699,-1.1407501,81.73111,20.873104,-4.6867843,59.984001,0.037540928,-4.4954038,0.60380858,5.7009873,1.1527821,-5.4683366,64.670784,7.5050225,-276.90335,-2273.29,-148.00516,-9.3227301,9.3227301,-1.21491,1.0806251,11307.083,4.5915322,7.5997033,-256.98355,-2264.0068,-134.49731,-9.2462196,9.2462196,-1.16606,729.26007,393.31177,335.9483,619.37183,109.88825,1174.8223,1002.4697,57.363472,172.35254,0.53932989,0.46067008,0.8493154,0.15068458,1.6109785,1.3746395,478.47525,1.2439435,0.10693702,3.3989992,2.99686,1.1115144,431.15625
mol1526,O=C(OC1CCC2C3CCC4CC(CCC4(C)C3CCC21C)C(=O)C)C,140,13,0.46153846,0.85714287,7,3.3630266,9.100297,1566,52,0,62,74.246056,1.197517,36,7,0.10769231,0,65,2,7,0.10769231,63,0,17.052807,15.828063,10.931211,10.083136,1,360.53799,26,0,0,23,0,0,0,0,3,0,0,29,18.689871,15.982763,12.253692,10.282495,0,0.42228913,5.8579812,150,1.5298756,1.5498241,-1.5498241,0.16731738,0.20100939,168.03619,9.1703148,8.458519,0,0,14.708499,0,97.059494,37.495354,0,0,0,27.133842,2.503756,0.8783592,0.45037788,0.081295565,0.1216408,0.54962212,0.040345233,320.21988,164.19244,29.637598,44.346096,200.37352,14.708499,1.554,-1.548,1.554,-1.548,0.16666667,0.20155039,0.8783592,0.45037788,0.081295565,0.1216408,0.54962212,0.040345233,320.21988,164.19244,29.637598,44.346096,200.37352,14.708499,0.16666667,0.20155039,19.322235,6.8052931,3.0413222,17.981146,6.3140187,2.8157356,4.3666654,66.890549,43.18745,10.307297,2,0,0,0,21,27.133842,0,0,0,279.41147,25.670774,0,5.1659999,0,13.433075,65.19297,0,22.05398,0,0,0,169.81564,133.30406,10.1452,58.724319,0,22.05398,6.4686494,0,169.81564,13.433075,133.30406,43.369999,0.67617542,364.56598,533.2019,5.0219998,2.657743,-191.01189,-1703.126,-183.54375,-10.29298,10.29298,0.88314003,88.690033,16.874025,-3.5916252,44.042107,0.026757428,-1.5125701,0.27283102,10.401501,0.091890983,17.072809,47.633736,2.0136905,-191.60905,-1669.9105,-123.45123,-10.6099,10.6099,0.68693,0.47012293,6428.627,4.2226353,2.4287434,-180.56952,-1676.3235,-174.47949,-10.56631,10.56631,0.79455,615.0683,470.60715,144.46115,547.76593,67.30233,731.32349,223.62587,326.146,507.69763,0.76512992,0.23487011,0.8905775,0.10942253,1.1890118,0.36357892,404.49902,0.94536346,0.15295227,3.6994317,1.6498274,1.4468149,381.375
mol1529,O=C(OCC)Nc1cc(NC(=O)OCC)c(cc1CC(=O)OCC)CC(=O)OCC,140,13,0.46153846,0.85714287,7,3.4862676,9.5708885,2531,41,6,58,92.718399,1.5985931,28,20,0.34482759,6,58,4,20,0.34482759,48,0,17.663328,13.397341,9.6850348,5.8973413,1,424.44998,30,0,0,20,0,0,0,2,8,0,0,30,22.518297,14.275657,14.336468,6.7610803,0,0.35335934,5.9068904,136,2.9722834,3.0923958,-3.0923958,0.11804638,0.10193563,81.645279,119.86166,0,17.238026,0,29.416998,38.399021,91.662697,12.254904,0,0,27.133842,32.141354,5.2812943,0.70909381,0.37024418,0.14187147,0.29090616,0.6297558,0.14903471,322.66257,168.47409,64.556488,132.37251,286.56097,67.816017,3.0880001,-3.0929999,3.0880001,-3.0929999,0.11819948,0.10184287,0.70909381,0.37024418,0.14187147,0.29090616,0.6297558,0.14903471,322.66257,168.47409,64.556488,132.37251,286.56097,67.816017,0.11819948,0.10184287,28.033333,15.745152,10.933885,22.729836,12.66872,8.7497683,9.5985975,62.486202,43.425797,10.962472,4,0,0,2,14,54.267685,0,0,11.365152,273.51877,91.230148,0,3.0345399,0,66.145706,91.723984,83.705032,6.37115,37.736813,0,35.286369,0,186.54199,10.84054,139.44841,0,0,6.37115,41.534996,73.023178,113.82924,133.30406,129.25999,0.77058744,455.03506,550.81354,2.552,3.671423,-256.95361,-2068.6755,-335.46231,-8.8885403,8.8885403,-0.33631,49.675545,19.896158,-16.184696,29.2771,0.068232328,2.2453504,1.2672518,4.3672562,2.3565762,-5.2004542,45.461796,4.0903831,-257.87152,-2031.8131,-306.01129,-9.1271801,9.1271801,-0.60492003,0.3264505,7610.7407,4.2344813,3.7268178,-237.49707,-2038.415,-329.09296,-8.7733202,8.7733202,-0.39194,694.68286,504.48849,190.19438,573.60669,121.07614,1557.8605,588.27118,314.2941,969.58923,0.72621411,0.27378592,0.82571018,0.17428981,2.2425492,0.84681982,464.88522,1.0737499,0.13568953,3.7282903,2.5783441,1.3733553,395.29688
mol1530,N(=Nc1cc(c(N=Nc2ccc(C)cc2)cc1C)C(C)C)c1ccc(C)cc1,140,17,0.47058824,0.8888889,9,3.7568929,9.2981434,2327,41,18,54,70.51339,1.3058035,26,10,0.17857143,18,56,2,12,0.21428572,36,0,17.139708,15.350853,9.5352383,8.2408104,0,370.5,28,0,0,24,0,0,0,4,0,0,0,30,20.095648,17.26722,13.418724,10.78573,0,0.38983503,5.9068904,142,1.4581091,1.4100612,-1.4100612,0.0637917,0.10588337,68.246178,69.452065,0,0,0,0,0,134.18953,90.932053,37.684158,0,0,0,0,1,0.65618759,0,0,0.34381241,0,400.504,262.80576,0,0,137.69824,0,1.413,-1.41,1.413,-1.41,0.063694268,0.10567376,1,0.65618759,0,0,0.34381241,0,400.504,262.80576,0,0,137.69824,0,0.063694268,0.10567376,22.68,10.857822,6.7600002,15.960566,7.5332351,4.6428828,4.294096,63.97662,31.063381,11.52419,4,0,0,0,20,37.684158,0,0,0,316.16989,26.798204,0,8.5660601,0,0,0,0,12.7423,66.652031,4.4107962,176.43184,0,177.65706,11.5978,0,66.652031,0,17.153095,11.02699,176.43184,0,166.63008,49.439999,0.66952223,400.504,553.3797,8.0249996,0.34338024,-184.53226,-1444.1016,144.89542,-8.7950096,8.7950096,-0.34355,76.547607,2.5627956,-1.74492,55.433681,0.075957693,2.2735271,-0.031344764,6.5028429,0.20123729,12.003675,57.178604,0.18942809,-184.86569,-1445.0255,113.44903,-8.9915304,8.9915304,-0.29330999,0.034255974,9917.1338,5.1736732,0.33260489,-168.72505,-1423.3212,119.20301,-8.8391895,8.8391895,-0.10671,720.11493,422.77887,297.33603,720.11493,0,597.38654,419.2438,125.44286,178.14276,0.58709919,0.41290081,1,0,0.82957119,0.58219016,444.80255,0.93229532,0.025258433,5.3286662,1.9395014,0.84687966,397.40625
mol1531,O=C1OCCOC(=O)C2CCCCC2C(=O)OCCOC(=O)C2CCCCC12,140,12,0.33333334,0.5,8,3.362447,9.3602324,1976,46,0,56,80.167374,1.4315603,28,0,0,0,58,4,0,0,54,0,16.060669,12.794683,10.242054,7.4543605,1,396.436,28,0,0,20,0,0,0,0,8,0,0,30,19.93251,13.104083,13.575387,7.6329932,0,0.38983503,5.9068904,140,1.6433488,2.6801999,-2.6801999,0.099283122,0.11665554,85.307716,93.928261,0,0,0,58.833996,0,34.805252,34.805252,0,0,0,54.267685,10.015024,0.66900837,0.35996363,0.17282008,0.33099163,0.6400364,0.15817155,248.84648,133.89322,64.282707,123.11671,238.06998,58.833996,2.684,-2.6800001,2.684,-2.6800001,0.099105813,0.11679105,0.66900837,0.35996363,0.17282008,0.33099163,0.6400364,0.15817155,248.84648,133.89322,64.282707,123.11671,238.06998,58.833996,0.099105813,0.11679105,22.68,11.4075,6.25,19.82128,9.9175196,5.4134436,7.0206409,60.286205,42.105797,9.9753981,4,0,0,0,16,54.267685,0,0,0,223.53601,68.849022,0,1.7855999,0,30.981857,139.44841,83.705032,17.643185,0,0,0,150.94725,0,9.4731998,139.44841,0,17.643185,0,0,150.94725,114.68689,0,105.2,0.78015202,371.9632,508.15222,1.626,3.7979798,-239.03738,-1955.3231,-369.08063,-10.78216,10.78216,0.68948001,52.670849,19.638472,-6.2342448,35.245476,0.12555552,-3.164084,0.88187832,5.4205704,4.2306714,-8.6411028,41.479721,3.1819894,-239.90738,-1921.7546,-321.54706,-11.15848,11.15848,0.51287001,0.66489893,6366.3804,4.0073729,3.3160255,-223.42374,-1925.9457,-340.54758,-10.90197,10.90197,0.55975997,599.98761,448.43771,151.5499,482.16666,117.82097,1203.6068,406.15372,296.88782,797.45312,0.74741161,0.25258836,0.80362767,0.19637233,2.0060527,0.67693681,403.89468,1.064213,0.065887839,4.0121346,1.7617228,1.0298598,372.51562
mol1532,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1ccccc1C)C,140,12,0.5,1,6,3.3250992,9.3565941,1895,50,18,48,67.60054,1.4083445,20,6,0.11764706,18,51,3,7,0.13725491,30,0,15.755443,14.005553,9.1111488,7.5653839,0,368.436,28,0,0,24,0,0,0,2,2,0,0,31,19.672998,16.38854,13.575387,10.60419,0,0.39893496,5.9541965,150,1.5318003,1.9154257,-1.9154257,0.13970749,0.18708915,27.800856,92.915283,0,0,10.324173,12.949531,0,88.723511,110.29414,0,0,0,19.249496,7.7675405,0.86408806,0.61086404,0.073014177,0.13591191,0.38913593,0.062897734,319.7338,226.03468,27.017036,50.290741,143.98984,23.273705,1.9170001,-1.9170001,1.9170001,-1.9170001,0.13980177,0.18675013,0.86408806,0.61086404,0.073014177,0.13591191,0.38913593,0.062897734,319.7338,226.03468,27.017036,50.290741,143.98984,23.273705,0.13980177,0.18675013,21.240376,9.4276857,4.396462,14.31095,6.2506828,2.8816566,3.1947577,59.37986,26.122141,11.063576,3,0,0,1,18,19.249496,0,0,0,270.95294,48.206257,13.566921,5.7350202,3.1243138,8.0155315,23.862217,25.385227,6.37115,19.971104,0,234.60483,0,74.922272,11.35268,23.862217,16.78553,28.509541,9.5567245,13.513671,229.36139,8.0155315,66.652031,52.900002,0.70493716,370.02454,522.65082,4.8200002,5.4477201,-190.81471,-1515.1154,51.202049,-8.7059698,8.7059698,-0.85881001,118.76828,8.9251013,0.10073734,69.994904,0.23612429,-3.7871666,1.9984128,6.7424583,0.29685476,30.871281,69.894165,5.3686328,-191.1382,-1503.8181,28.782261,-8.6322403,8.6322403,-0.86997002,0.55763227,6408.5825,4.1706138,5.0635295,-176.14409,-1484.3722,20.940081,-8.7126303,8.7126303,-0.88237,625.54053,363.45401,262.08649,573.84454,51.695984,696.74133,502.4198,101.36752,194.32153,0.58102393,0.41897604,0.91735792,0.082642108,1.1138229,0.80317712,395.70764,1.0026748,0.052981235,3.9877291,2.2605073,0.91788167,367.45312
mol1533,O=[N+]([O-])c1ccc(Nc2ccc(C)cc2)c([N+](=O)[O-])c1,140,11,0.45454547,0.83333331,6,3.198159,8.3439322,843,29,12,31,54.665733,1.7634108,11,5,0.15625,12,32,2,5,0.15625,18,0,10.568872,7.5414519,5.7369113,4.059401,0,273.24799,20,0,0,13,0,0,0,3,4,0,0,21,14.698306,8.8364992,9.4692345,5.6766701,0,0.48464775,5.3923173,100,1.9022129,1.6083213,-1.6083213,0.1836971,0.1606192,31.750612,56.868225,8.6190128,0,0,13.399102,0,55.51239,26.718348,0,0,0,67.998985,0,0.68797052,0.57588696,0.26066566,0.31202945,0.42411301,0.051363796,179.46858,150.22972,67.998985,81.398087,110.63696,13.399102,1.608,-1.6059999,1.608,-1.6059999,0.18345772,0.16064757,0.68797052,0.57588696,0.26066566,0.31202945,0.42411301,0.051363796,179.46858,150.22972,67.998985,81.398087,110.63696,13.399102,0.18345772,0.16064757,16.371881,7.3198571,4.4963264,11.312339,4.949832,2.9926965,2.7997086,36.722721,15.197277,7.0693712,0,0,0,1,11,0,0,0,5.6825762,150.33252,94.660301,0,3.5550201,0,32.181984,0,101.87002,3.185575,0,0,123.50229,0,44.353004,7.4212499,14.171232,0,101.87002,3.185575,29.037741,123.50229,0,33.326015,103.67,0.82213426,260.86667,332.3642,3.4100001,7.7526584,-160.93843,-955.74463,57.679291,-9.1503096,9.1503096,-1.61423,69.898727,10.334292,-8.3050175,39.843124,0.042502176,-8.3176289,1.5776138,4.2074623,1.4129786,13.893732,48.14814,7.0412002,-161.28252,-949.35583,82.922958,-9.3950796,9.3950796,-1.6356699,1.2247323,3807.2698,3.7327452,7.9546142,-145.92281,-932.98486,26.6551,-9.1748104,9.1748104,-1.64002,481.91171,235.53363,246.3781,317.49649,164.41525,378.73807,395.68323,10.844462,16.945139,0.48874849,0.51125151,0.65882707,0.34117296,0.78590757,0.8210699,272.47751,1.1423262,0.034138475,3.5470567,1.6007743,0.65537548,239.20312
mol1534,C(=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1,140,10,0.5,1,5,3.1657412,9.2752066,1732,40,24,47,46.245152,0.98393941,20,4,0.079999998,24,50,2,6,0.12,24,0,15.047006,15.047006,9.1427345,9.1427345,0,344.457,27,0,0,27,0,0,0,0,0,0,0,30,18.313345,18.313345,13.415816,13.415816,0,0.41024774,5.9068904,138,1.5009977,1.3041157,-1.3041157,0.04783351,0.078136027,4.4170794,85.307716,0,0,0,0,0,8.8341589,245.09808,15.808495,0,0,0,0,1,0.75039387,0,0,0.24960613,0,359.46555,269.74072,0,0,89.7248,0,1.304,-1.302,1.304,-1.302,0.04754601,0.078341015,1,0.75039387,0,0,0.24960613,0,359.46555,269.74072,0,0,89.7248,0,0.04754601,0.078341015,20.280001,10.683761,5.5384617,13.04576,6.7444472,3.4474792,3.2587569,60.855862,21.86414,11.432347,0,0,0,0,27,0,0,0,0,345.22961,0,0,6.4836798,0,0,0,6.37115,12.7423,16.417963,0,352.86368,0,0,11.2175,0,0,6.37115,29.160263,0,352.86368,0,0,0,0.6435132,359.46555,535.2757,8.6367998,0.028178006,-161.68851,-1309.7168,151.89517,-8.8524904,8.8524904,-0.13150001,87.524429,1.6738393,0.95805264,65.007645,0.0047806874,-0.56640762,-0.67024571,7.7412796,0.074824199,13.767133,64.049591,0.035071354,-161.76979,-1299.0864,147.57262,-8.7757397,8.7757397,-0.16608,0.0014588494,5014.7305,3.8155425,0.022360681,-151.92168,-1289.2941,150.69987,-8.99825,8.99825,-0.26434001,650.10461,351.11453,298.99008,650.10461,0,457.85336,389.2851,52.124454,68.568268,0.54008931,0.45991072,1,0,0.70427644,0.59880376,404.39114,0.92783028,0.51845992,2.9150193,2.2571442,2.0989351,371.25
mol1536,O=C(NC(CO)c1ccccc1)Cc1ccccc1,140,11,0.45454547,0.83333331,6,3.2327912,8.184535,778,24,12,36,50.630432,1.4064009,17,7,0.1891892,12,37,1,7,0.1891892,24,0,10.620528,9.2650661,6.2844243,5.2253976,0,255.317,19,0,0,16,0,0,0,1,2,0,0,20,13.501789,10.794683,9.2920246,7.1910715,0,0.5023343,5.321928,90,1.7342718,1.6723754,-1.6723754,0.13502054,0.23478399,8.5307722,82.248589,0,8.6190128,23.273705,0,0,4.4170794,122.54904,0,0,0,13.566921,7.9044313,0.83495581,0.54751843,0.07919807,0.16504419,0.45248157,0.085846126,226.36449,148.43747,21.471352,44.745056,122.67207,23.273705,1.674,-1.6720001,1.674,-1.6720001,0.13500598,0.23504785,0.83495581,0.54751843,0.07919807,0.16504419,0.45248157,0.085846126,226.36449,148.43747,21.471352,44.745056,122.67207,23.273705,0.13500598,0.23504785,15.39,8.3232002,5.1199999,11.162408,5.9193668,3.5855834,3.4775994,42.199482,20.202518,7.699369,2,0,0,2,15,13.566921,0,0,5.6825762,207.06854,12.949531,13.566921,2.1743701,43.395977,5.2587838,23.862217,20.926258,6.37115,18.868406,0,176.43184,3.9819686,0,7.4668498,23.862217,25.385227,18.01075,10.353119,0,195.30025,26.185041,0,49.330002,0.69464809,271.10956,367.54871,2.5079999,5.0640988,-135.74435,-891.60986,-44.008301,-9.65804,9.65804,0.061670002,47.863487,2.6048746,-2.7732415,37.491238,0.021011263,-1.3832031,0.088449575,4.4758596,4.4984794,3.1820543,40.264481,4.3602905,-136.03839,-881.74011,-31.52651,-9.5394497,9.5394497,-0.12882,0.78346652,2831.1201,3.329962,5.1631904,-126.06068,-875.46381,-40.870689,-9.6634102,9.6634102,-0.12408,497.63843,298.09259,199.54584,439.79028,57.848133,499.00699,333.64066,98.546745,165.36635,0.5990144,0.4009856,0.88375467,0.11624531,1.0027502,0.67044789,293.07086,0.95910591,0.19319274,2.8032234,1.9003831,1.2321203,266.20312
mol1537,Fc1ccc(cc1)C(=NO)c1ccc(F)cc1,140,10,0.5,1,5,2.9935956,7.8705645,530,24,12,26,43.576393,1.676015,9,3,0.11111111,12,27,1,4,0.14814815,14,0,8.7691584,7.1188021,4.9443059,4.1427345,0,233.217,17,0,0,13,0,2,0,1,1,0,0,18,12.250712,8.5436058,8.2027082,5.932653,0,0.54234898,5.1699252,84,1.8858839,1.1135749,-1.1135749,0.22147916,0.23834868,4.4170794,34.123089,24.741241,0,10.324173,0,0,98.03923,0,10.885262,0,23.817272,11.166143,0,0.79170215,0.66160452,0.16083331,0.20829783,0.33839548,0.047464516,172.2059,143.90791,34.983414,45.307587,73.605583,10.324173,1.112,-1.114,1.112,-1.114,0.2221223,0.23788151,0.79170215,0.66160452,0.16083331,0.20829783,0.33839548,0.047464516,172.2059,143.90791,34.983414,45.307587,73.605583,10.324173,0.2221223,0.23788151,13.432098,6.25,3.4844444,9.1166382,4.1283579,2.2519426,2.2139263,31.897137,12.244863,6.2337651,2,0,0,1,14,10.885262,0,0,0,172.744,6.6995511,16.965525,3.734,0,2.7567475,25.604103,0,6.37115,19.399862,0,159.38751,0,29.920227,6.2361798,0,49.320087,25.604103,6.37115,18.242037,141.14548,2.7567475,0,32.59,0.80032873,217.51349,291.40152,3.973,1.2117004,-142.388,-738.36359,-34.632179,-9.4870596,9.4870596,-0.19404,57.150558,3.4509616,0.35704714,30.748896,0.0042271297,-4.1274981,0.8419565,2.0760407,3.1869438,20.028479,30.391848,1.461026,-142.04114,-734.75763,-52.991798,-9.5272102,9.5272102,-0.47095001,0.32924902,2507.8938,3.2792497,1.0612794,-130.64139,-715.62054,-28.601,-9.79636,9.79636,-0.31615999,432.02292,207.0388,224.98412,310.29321,121.72971,230.22716,250.63229,17.945303,20.405144,0.47923109,0.52076894,0.71823317,0.2817668,0.53290498,0.5801366,241.63092,1.1235989,0.25543368,2.6604359,1.3711032,1.3445963,207.5625
mol1550,O=C1Cc2cc(OC)c(OC)cc21,141,7,0.42857143,0.75,4,2.525754,7.1039762,236,18,6,23,32.848476,1.4281946,10,4,0.16666667,6,24,1,4,0.16666667,17,0,7.5865521,6.3618073,4.0406761,2.6118073,0,178.187,13,0,0,10,0,0,0,0,3,0,0,14,9.4222851,7.0080719,6.2575502,3.4494898,0,0.64772749,4.8073549,68,1.9900889,1.0524797,-1.0524797,0.15943736,0.32811293,69.435936,34.123089,16.917038,8.458519,0,0,0,26.718348,0,0,0,0,13.566921,5.0075121,0.8933897,0.25996363,0.10661031,0.10661031,0.74003637,0,155.65294,45.292782,18.574432,18.574432,128.93459,0,1.052,-1.052,1.052,-1.052,0.15969582,0.32794678,0.8933897,0.25996363,0.10661031,0.10661031,0.74003637,0,155.65294,45.292782,18.574432,18.574432,128.93459,0,0.15969582,0.32794678,9.5510206,3.6300001,1.5306122,7.2521281,2.6864948,1.1082463,1.4986773,26.673929,15.72207,4.8283839,1,0,0,0,7,13.566921,0,0,0,123.15942,30.38307,0,1.44257,21.999775,5.6876111,0,0,30.233366,89.636139,0,35.286369,0,10.486856,4.75805,23.862217,21.999775,0,16.858006,0,54.154774,5.6876111,70.767738,35.529999,0.75762296,174.22737,235.19218,1.27474,2.6255732,-103.05368,-523.80182,-37.226131,-9.5152998,9.5152998,-0.59529001,62.369957,23.568161,0.63403875,22.925079,0.018316589,-3.6110218,-2.3952816,3.2241046,0.082518935,15.029576,22.29104,2.3553245,-103.41724,-520.6264,-63.29657,-9.4265003,9.4265003,-0.73400003,0.46851322,1201.5258,2.5967405,2.4052336,-96.166801,-513.21472,-49.823689,-9.6152496,9.6152496,-0.62921,376.71301,283.94339,92.769608,319.96194,56.751045,298.70844,97.593628,191.17378,201.11481,0.7537393,0.24626072,0.84935206,0.15064795,0.7929337,0.25906628,201.46373,1.0403181,0.10118555,2.4144335,1.5356436,0.76802343,171.28125
mol1553,O=C1C=C(NCCNc2ccccc2)C(=O)c2ccccc12,141,13,0.46153846,0.85714287,7,3.4624383,8.5819073,1197,33,12,38,56.362595,1.4832262,16,5,0.125,12,40,3,5,0.125,25,0,12.004212,10.187716,7.1807394,5.5653839,1,292.33798,22,0,0,18,0,0,0,2,2,0,0,24,15.363597,11.949383,10.75402,7.7828231,0,0.46637034,5.5849624,112,1.4021595,1.6359255,-1.6359255,0.12499546,0.17556117,66.817726,49.353413,17.238026,8.458519,8.458519,0,0,24.509808,85.784325,0,0,0,27.407623,0,0.8754769,0.47808468,0.095156118,0.12452313,0.52191532,0.029367007,252.16182,137.70175,27.407623,35.866142,150.3262,8.458519,1.636,-1.636,1.636,-1.636,0.12469438,0.17542787,0.8754769,0.47808468,0.095156118,0.12452313,0.52191532,0.029367007,252.16182,137.70175,27.407623,35.866142,150.3262,8.458519,0.12469438,0.17542787,16.84375,8.203125,4.3083901,11.734961,5.6076837,2.9048498,2.9911792,46.152687,20.727312,8.6138821,2,0,0,2,14,27.133842,0,0,11.365152,203.10104,30.316141,0,2.6512001,18.01075,29.385973,0,36.879158,54.095581,2.7567475,0,176.43184,0,2.7567475,8.6120396,47.724434,0,18.01075,9.1278973,20.767498,176.43184,48.254379,0,58.200001,0.72083795,288.02795,405.55298,2.6389999,1.978299,-155.14816,-1002.1761,16.89056,-8.5819197,8.5819197,-1.38797,70.865334,15.544701,1.2668701,48.507587,0.00061890896,-3.8495231,1.4787356,3.2653532,0.3608025,2.0683348,47.240719,1.5627447,-155.41499,-998.03931,21.178289,-8.7095499,8.7095499,-1.28554,0.01478579,6422.9746,4.6873293,1.4443964,-142.64409,-980.53113,6.1368098,-8.6488504,8.6488504,-1.45592,548.82373,340.31534,208.50841,486.43713,62.386627,556.75592,341.11975,131.80695,215.63617,0.62008131,0.37991869,0.88632667,0.11367334,1.0144531,0.62154698,317.04935,0.98851544,0.0038294974,4.7129006,1.5424719,0.29164812,295.73438
mol1555,O=[N+]([O-])c1cc(C#N)ccc1O,141,6,0.5,1,3,2.4315839,6.8728976,193,16,6,16,29.593628,1.8496017,4,3,0.1875,6,16,1,3,0.1875,8,1,5.8901882,3.7320509,3.0240026,1.9880339,0,164.12,12,0,0,7,0,0,0,2,3,0,0,12,9.1378279,4.5604777,5.6470656,2.8745749,0,0.65002245,4.5849624,56,2.5119853,1.1271404,-1.1271404,0.26763761,0.31429783,12.254904,39.332237,0,8.458519,10.324173,0,6.6995511,24.509808,0,0,17.742489,0,33.931049,7.7675405,0.63531107,0.52136844,0.25896484,0.36468893,0.47863156,0.1057241,102.29796,83.95089,41.698589,58.722313,77.069382,17.023724,1.127,-1.126,1.127,-1.126,0.26796806,0.3143872,0.63531107,0.52136844,0.25896484,0.36468893,0.47863156,0.1057241,102.29796,83.95089,41.698589,58.722313,77.069382,17.023724,0.26796806,0.3143872,10.083333,4.296875,2.4930749,6.3815556,2.5908749,1.4463823,1.3778177,19.593172,6.2888279,4.0002842,2,0,0,1,6,17.742489,0,0,0,73.961563,49.089119,13.566921,1.172084,25.385227,7.0856161,0,98.596107,3.185575,0,0,52.929554,0,8.0001755,3.9476199,7.0856161,56.444584,50.935009,25.03075,2.7567475,52.929554,0,0,89.839996,0.87894291,161.02026,186.7243,1.228,5.4177327,-100.69257,-439.72495,19.30254,-10.28673,10.28673,-1.21315,30.611824,3.3737986,1.0842406,19.16136,0.066437475,-8.9244032,0.40447414,1.478865,0.16663405,6.1268888,18.07712,5.5306616,-100.9269,-438.72366,20.5322,-10.12017,10.12017,-1.34755,1.2487233,1028.9517,2.5038986,5.5638037,-90.728035,-425.16425,8.5709896,-10.33132,10.33132,-1.31607,327.1297,144.50099,182.62871,197.5481,129.5816,162.85262,205.63992,38.12772,42.787312,0.44172385,0.55827618,0.60388309,0.39611691,0.49782276,0.62861896,166.71219,1.1578131,0.033342417,1.9595023,1.5843767,0.35780329,141.75
mol1556,O=C(OC1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C2(C)CCC(O)CC12O)C,141,15,0.46666667,0.875,8,3.5973444,9.8037357,2994,67,0,83,98.054016,1.1813737,50,15,0.1744186,0,86,1,15,0.1744186,85,0,22.107901,20.396976,13.997402,12.871646,1,462.715,33,0,0,29,0,0,0,0,4,0,0,36,24.181435,20.474327,15.420194,12.948997,0,0.3512581,6.1699252,186,1.5788273,2.3301554,-2.3301554,0.11131582,0.16809565,223.65675,18.34063,0,0,20.648346,14.708499,0,60.909191,119.84233,0,0,0,13.566921,18.038837,0.8632611,0.43363753,0.064539544,0.13673888,0.5663625,0.072199337,422.7489,212.35728,31.605757,66.962601,277.35422,35.356846,2.332,-2.332,2.332,-2.332,0.11106347,0.16809605,0.8632611,0.43363753,0.064539544,0.13673888,0.5663625,0.072199337,422.7489,212.35728,31.605757,66.962601,277.35422,35.356846,0.11106347,0.16809605,26.074074,9.465066,4.3895745,25.354864,9.1957321,4.261889,7.0653491,87.587646,57.534351,13.2014,3,0,0,2,28,13.566921,0,0,0,380.51242,17.212255,27.133842,6.1251001,50.770454,7.7454643,47.799404,0,26.464777,0,0,0,207.55246,199.95609,13.14736,34.862103,50.770454,26.464777,12.937299,0,207.55246,7.7454643,199.95609,66.760002,0.66516203,489.71149,695.64252,7.3130002,4.0562711,-246.64519,-2523.8271,-270.09232,-10.39193,10.39193,0.95570999,114.45684,27.869139,-2.1619728,58.385517,0.0088615762,-1.6362959,0.54032016,14.276576,0.19424219,13.376428,60.547489,3.2445519,-247.47989,-2481.7363,-173.71735,-10.78375,10.78375,0.80663002,0.86210668,11300.018,4.9417729,3.6527584,-233.56059,-2500.2671,-257.10019,-10.68786,10.68786,0.87134999,763.56775,589.6366,173.93114,643.28265,120.28506,1375.0326,405.60742,415.70544,969.42511,0.77221256,0.22778745,0.84246969,0.15753031,1.8007997,0.53120029,527.56659,0.93107462,0.0719271,4.5042629,2.2399399,1.2080085,496.96875
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mol1561,O=[N+]([O-])c1ccccc1COC(=O)Nc1ccccc1,141,11,0.45454547,0.83333331,6,3.324121,8.3232565,920,26,12,32,53.677483,1.6774213,12,6,0.18181819,12,33,2,6,0.18181819,19,0,10.483466,7.9032593,5.8772659,4.0915871,0,272.25998,20,0,0,14,0,0,0,2,4,0,0,21,14.372033,9.3804693,9.6647034,5.8745747,0,0.48464775,5.3923173,96,1.6993973,1.7738018,-1.7738018,0.20597287,0.17027386,18.954454,68.107109,0,8.6190128,0,6.6995511,19.199511,36.764713,61.274521,0,0,13.566921,36.434803,0.13689101,0.71812582,0.54930019,0.18586552,0.28187421,0.45069978,0.096008688,193.71982,148.17784,50.138615,76.037682,121.57964,25.899061,1.775,-1.773,1.775,-1.773,0.2056338,0.17033277,0.71812582,0.54930019,0.18586552,0.28187421,0.45069978,0.096008688,193.71982,148.17784,50.138615,76.037682,121.57964,25.899061,0.2056338,0.17033277,16.371881,8.4444447,5.3789062,11.392,5.7530208,3.6080782,3.2769206,38.049515,17.908484,7.3160844,1,0,0,1,12,13.566921,0,0,5.6825762,170.5715,69.033417,0,3.6099,0,32.413002,10.999887,50.935009,3.185575,0,0,158.78867,0,50.301971,7.3551102,41.94772,0,50.935009,3.185575,23.524246,179.71492,7.3166366,0,84.150002,0.78977394,269.75748,344.73154,3.204,4.7887721,-158.24577,-959.30396,-19.90251,-8.8914804,8.8914804,-1.02619,51.556229,7.9971528,-6.1630087,33.384121,0.0059112199,-5.9295421,0.72069496,3.2246423,0.83939433,6.2237067,39.547127,5.2060742,-158.61443,-952.32184,-6.11935,-8.8138704,8.8138704,-1.04354,1.1439388,3869.5308,3.7699642,4.6744313,-144.79927,-934.66278,-33.968311,-8.8833103,8.8833103,-1.00111,494.3613,264.30539,230.05594,386.65646,107.70485,469.14206,407.88916,34.249443,61.252876,0.53464007,0.4653599,0.78213334,0.21786667,0.94898617,0.82508314,283.99918,1.0938255,0.040920369,3.9533045,1.4077851,0.79970545,248.90625
mol1563,O=C(OCC)C=Cc1ccc(N=[N+]([O-])c2ccc(cc2)C=CC(=O)OCC)cc1,141,21,0.47619048,0.90909094,11,4.0823307,9.3575859,2994,38,12,51,79.469063,1.5582169,22,12,0.23076923,12,52,5,15,0.28846154,35,0,16.278086,13.342417,9.1019497,6.878315,0,394.427,29,0,0,22,0,0,0,2,5,0,0,30,21.062267,15.363597,14.01157,9.3131933,0,0.37091795,5.9068904,136,1.5771325,2.1341879,-2.1341879,0.13428606,0.14625981,81.311485,98.148766,0,0,6.6995511,29.416998,0,90.932053,51.583427,0,26.386564,0,27.133842,5.0075121,0.83616275,0.48255798,0.077147856,0.16383724,0.51744205,0.08668939,348.36227,201.0434,32.141354,68.257904,215.5768,36.11655,2.1329999,-2.1329999,2.1329999,-2.1329999,0.13455227,0.14627285,0.83616275,0.48255798,0.077147856,0.16383724,0.51744205,0.08668939,348.36227,201.0434,32.141354,68.257904,215.5768,36.11655,0.13455227,0.14627285,25.262222,14.135734,9.7768593,18.012812,9.9477215,6.8137646,6.1788421,59.599445,31.416553,11.090773,4,0,0,0,18,53.520405,0,0,0,297.05286,50.387424,0,4.7649002,0,19.414993,69.724205,68.688652,6.37115,16.663008,0,176.43184,35.286369,72.165527,10.95934,73.64827,16.663008,26.836138,6.37115,5.513495,176.43184,92.629814,66.652031,93.709999,0.74069995,416.62018,532.5058,5.1290002,6.0300493,-222.49355,-1508.0238,-32.440651,-9.4641895,9.4641895,-1.43832,78.737625,12.879682,-4.9559984,53.042419,0.050713025,1.1955582,1.0629303,4.1318946,0.47808948,7.5699863,57.998417,6.1247945,-223.09186,-1495.2366,-40.58329,-9.4019098,9.4019098,-1.4191,1.431998,17074.803,6.5795245,6.5536766,-205.30354,-1481.8268,-54.587009,-9.3954296,9.3954296,-1.60955,757.40588,486.77371,270.6322,644.99731,112.40856,1038.2883,577.25848,216.14149,461.02982,0.64268535,0.35731462,0.85158741,0.14841259,1.3708479,0.76215208,443.1767,1.0330807,0.030737193,6.9155307,1.3249271,1.2124326,381.79688
mol1565,O=C1OC(C#N)(Cc2ccccc12)c1ccccc1,141.2,9,0.44444445,0.80000001,5,2.8569188,8.2298536,638,33,12,30,43.152969,1.4384323,11,2,0.0625,12,32,1,2,0.0625,18,1,10.166969,8.9032593,6.0311198,5.1951408,0,249.269,19,0,0,16,0,0,0,1,2,0,0,21,13.294683,10.587576,9.2499485,7.2036901,0,0.51875818,5.3923173,102,1.7785013,1.2912189,-1.2912189,0.22913019,0.22041288,19.440624,38.388474,20.299505,0,0,14.708499,0,16.671984,98.03923,0,17.742489,0,16.070677,0,0.87247688,0.61536074,0.066583432,0.12752315,0.38463926,0.060939711,210.58231,148.52438,16.070677,30.779177,92.837105,14.708499,1.293,-1.291,1.293,-1.291,0.22892497,0.22075911,0.87247688,0.61536074,0.066583432,0.12752315,0.38463926,0.060939711,210.58231,148.52438,16.070677,30.779177,92.837105,14.708499,0.22892497,0.22075911,13.959184,5.7800002,2.6122448,9.2644558,3.7395315,1.6565119,1.8234066,38.198723,15.559277,7.2981987,2,0,0,0,15,31.30941,0,0,0,185.01007,17.212255,0,3.130054,0,7.7454643,10.999887,47.661102,33.418941,18.868406,0,158.78867,0,0,6.9411502,34.862103,31.059357,0,26.158472,0,177.65706,7.7454643,0,50.09,0.73205554,241.36148,340.50558,3.2160001,4.730576,-132.07932,-831.96271,15.57191,-9.9394398,9.9394398,-0.73075998,60.190029,9.6707411,1.7683424,43.723557,0.031596366,-2.7301013,0.12686923,4.9098167,0.090356588,1.7274494,41.955215,4.4922824,-132.26125,-826.0155,17.10498,-9.6624098,9.6624098,-0.82942998,0.77926975,2507.2161,3.1714783,4.6367359,-121.97012,-814.4765,12.9756,-10.0434,10.0434,-0.82678002,464.34479,225.79759,238.5472,415.0025,49.342289,291.9563,307.96442,12.749598,16.008135,0.48627141,0.51372862,0.89373779,0.10626218,0.62874895,0.66322362,262.14648,1.0347809,0.051610827,3.2135262,1.4842623,0.73004943,240.89062
mol1572,O=C(OCCOc1ccc(cc1)C=CC(=O)c1ccccc1)C=Cc1ccc(OC)cc1,141.5,23,0.47826087,0.91666669,12,4.2804747,9.6320181,4204,42,18,56,75.181175,1.342521,24,12,0.20689656,18,58,4,14,0.24137931,36,0,17.770411,15.729168,10.131004,8.1247854,1,428.48398,32,0,0,27,0,0,0,0,5,0,0,34,22.597801,18.47648,15.635362,11.548809,0,0.35236704,6.0874629,154,1.1572326,2.3290746,-2.3290746,0.12308285,0.14937776,39.461102,149.18889,0,8.458519,0,14.708499,0,77.946503,122.54904,0,0,0,27.133842,7.5112681,0.88957876,0.52609158,0.077513181,0.11042122,0.47390845,0.032908037,397.60406,235.14066,34.645111,49.353611,211.817,14.708499,2.3269999,-2.329,2.3269999,-2.329,0.12333477,0.14942035,0.88957876,0.52609158,0.077513181,0.11042122,0.47390845,0.032908037,397.60406,235.14066,34.645111,49.353611,211.817,14.708499,0.12333477,0.14942035,26.602076,15.089237,10.034602,18.725094,10.491289,6.9164362,6.1390743,67.533035,33.900967,12.548964,2,0,0,0,23,27.133842,0,0,0,355.14542,47.595325,0,5.2266998,21.999775,13.433075,34.862103,41.852516,33.418941,35.383869,0,264.64777,35.286369,10.486856,12.47305,58.724319,21.999775,0,20.043581,0,264.64777,90.57196,35.383869,61.830002,0.71269238,446.95767,601.21869,5.92974,2.5306137,-233.59128,-1645.1731,-47.04631,-9.0089598,9.0089598,-0.65463001,105.46134,20.708071,-2.0862172,66.6064,0.041354902,-7.0893927,1.4738014,4.8544025,0.3398563,11.777308,68.692619,2.2012482,-234.1356,-1634.1885,-76.08313,-8.9205103,8.9205103,-0.57274997,0.32266152,23458.178,7.399116,2.182723,-218.30597,-1620.7937,-77.760643,-9.1126699,9.1126699,-0.70775002,802.18408,487.59738,314.58667,708.98645,93.197624,1134.6392,732.67236,173.01071,401.96677,0.60783732,0.39216271,0.88382018,0.11617985,1.4144374,0.91334695,482.03586,0.9918611,0.0073585208,7.4012513,1.8573897,0.63489282,432
mol1575,O=C1OC(Cc2ccc(OC)cc12)(C(=O)OC)C(=O)OC,141.60001,10,0.5,1,5,3.0057211,8.5182362,852,39,6,35,53.267483,1.5219281,14,8,0.22222222,6,36,3,8,0.22222222,27,0,11.796896,8.9391575,6.0528789,3.1951406,1,294.259,21,0,0,14,0,0,0,0,7,0,0,22,15.620955,9.7925291,9.9787292,4.1388116,0,0.46827638,5.4594316,108,2.2108147,2.1807735,-2.1807735,0.13993582,0.15952654,92.22506,61.851692,0,0,0,14.708499,29.416998,26.718348,12.254904,0,0,0,43.204517,7.5112681,0.67056561,0.31153786,0.17616299,0.32943437,0.68846214,0.15327139,193.05,89.689041,50.715786,94.841286,198.20224,44.125496,2.181,-2.181,2.181,-2.181,0.1398441,0.15955983,0.67056561,0.31153786,0.17616299,0.32943437,0.68846214,0.15327139,193.05,89.689041,50.715786,94.841286,198.20224,44.125496,0.1398441,0.15955983,17.355371,7.0507812,3.2,13.397159,5.3668728,2.4095767,3.4238498,39.589104,25.842897,7.1606336,3,0,0,0,10,40.700764,0,0,0,174.62634,62.599041,0,0.49287,10.999887,23.236393,80.724098,0,30.233366,125.02001,0,52.929554,0,5.2434282,6.88765,104.58631,10.999887,0,11.614578,0,71.797958,23.236393,106.1516,88.129997,0.82520419,287.8913,356.58932,1.471,4.5548325,-183.32451,-1170.4977,-241.02505,-9.4857197,9.4857197,-0.75367999,70.885429,17.557999,3.0823994,42.377304,0.073370643,-6.5300703,0.8333416,3.3441162,0.4111948,6.6992974,39.294903,4.3490829,-183.97977,-1160.7614,-241.07797,-9.4329004,9.4329004,-0.89805001,0.87013423,3277.9929,3.3376372,4.1036234,-170.40933,-1151.6492,-240.12888,-9.5549402,9.5549402,-0.79536003,509.19138,365.45056,143.74083,390.67645,118.51494,797.04767,313.49875,221.70973,483.54892,0.71770763,0.28229234,0.76724875,0.23275127,1.5653204,0.61567956,298.38382,1.1323098,0.12228268,3.325675,1.7670889,1.1629533,259.875
mol1576,Brc1cccc2c(cccc12)CNCc1cccc2c(Br)cccc12,142,12,0.5,1,6,3.4452775,8.9749975,1600,42,20,42,56.882969,1.3543564,17,4,0.088888891,22,45,0,4,0.088888891,23,0,16.770338,12.342417,9.8542423,7.1831746,0,455.19299,25,0,2,22,0,0,0,1,0,0,0,28,17.225405,14.518297,12.237184,10.082483,0,0.43513325,5.8073549,134,1.2853162,1.1540865,-1.1540865,0.10619638,0.26689121,47.950611,51.184631,8.6190128,0,0,0,0,125.01074,122.54904,0,0,0,0,0.13689101,0.99961489,0.69685197,0.00038511926,0.00038511926,0.30314803,0,355.31403,247.69667,0.13689101,0.13689101,107.75426,0,1.153,-1.156,1.153,-1.156,0.10667823,0.26643598,0.99961489,0.69685197,0.00038511926,0.00038511926,0.30314803,0,355.31403,247.69667,0.13689101,0.13689101,107.75426,0,0.10667823,0.26643598,18.367348,8.3471403,3.9835391,16.108263,7.2784443,3.4585648,4.6897235,57.255482,21.824518,11.162622,1,0,0,1,24,0,0,0,0,335.3063,0,5.6825762,7.4871998,18.01075,0,0,0,6.37115,0,0,228.12029,0,128.78734,11.56977,0,0,18.01075,6.37115,16.402067,248.59737,0,91.908188,12.03,0.89079064,355.45093,510.99884,7.507,1.3136598,-171.85028,-1224.3792,101.64147,-8.7560701,8.7560701,-0.76598001,84.483696,5.5947676,1.5534012,67.761971,0.0022991106,-0.58111989,0.39769256,10.584444,0.4244608,0.14252518,66.208572,1.244841,-171.44139,-1218.7189,102.90561,-8.7063999,8.7063999,-0.83098,0.096407063,13265.411,5.3983688,1.3543124,-162.01819,-1206.3909,101.85266,-8.8781404,8.8781404,-0.84214002,623.69489,254.20038,369.49451,621.76526,1.9296293,293.09305,427.13565,115.29413,134.04262,0.4075717,0.59242833,0.99690616,0.0030938676,0.46993017,0.68484712,387.70218,1.2317077,0.035795879,3.8768048,1.8974839,0.73348367,369.5625
mol1580,O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC21C,142,14,0.5,1,7,3.4350963,9.3212967,1910,56,0,68,83.03125,1.2210478,40,10,0.14084508,0,71,1,10,0.14084508,70,0,17.939758,16.189871,11.744408,10.800279,0,392.57999,28,0,0,24,0,0,0,0,4,0,0,31,20.26722,16.26722,13.164375,10.854974,0,0.39893496,5.9541965,160,1.5474879,2.1360812,-2.1360812,0.12152935,0.18340905,157.98982,18.34063,0,0,30.972517,14.708499,0,78.311821,56.243034,0,0,0,13.566921,23.30262,0.79018039,0.43571115,0.093711697,0.20981961,0.56428885,0.11610791,310.88531,171.42439,36.869541,82.55056,222.01147,45.681019,2.1389999,-2.135,2.1389999,-2.135,0.12155212,0.18360655,0.79018039,0.43571115,0.093711697,0.20981961,0.56428885,0.11610791,310.88531,171.42439,36.869541,82.55056,222.01147,45.681019,0.12155212,0.18360655,21.240376,7.6018324,3.4489796,20.548443,7.3448911,3.3294089,5.3902168,72.11972,44.686279,10.928799,4,0,0,4,23,0,0,0,0,276.47858,14.708499,54.267685,4.4779,50.770454,7.7454643,36.799515,25.385227,26.464777,0,0,0,188.68405,99.978043,10.86474,23.862217,50.770454,51.850002,12.937299,0,188.68405,7.7454643,99.978043,77.760002,0.68710047,393.43585,571.35748,4.914,5.3807759,-212.86102,-1937.0309,-237.92226,-9.2493601,9.2493601,0.83146,459.06903,240.21758,-1.8064051,112.07391,0.092751347,-6.6151223,1.3848375,78.944664,9.408989,26.809282,113.78952,4.1001844,-213.59393,-1901.7513,-168.64822,-9.5449696,9.5449696,0.53618997,0.9239608,8510.4951,4.656004,4.6323271,-201.13451,-1913.675,-228.5649,-9.5985498,9.5985498,0.47926,643.74359,467.82129,175.92232,459.6662,184.07741,1000.6697,375.59415,291.89896,625.07556,0.72671992,0.27328011,0.71405166,0.28594834,1.5544538,0.583453,420.00513,0.95934021,0.098423257,4.0424552,1.8165866,1.2682184,409.21875
mol1582,O=C(N(CC(=Nc1ccccc1)Nc1ccccc1)c1ccccc1)c1ccccc1,142,12,0.5,1,6,3.3904769,9.6730413,2638,44,24,54,73.585152,1.3626879,23,8,0.14035088,24,57,2,9,0.15789473,31,0,17.056787,15.254112,10.161067,8.2462873,0,405.50098,31,0,0,27,0,0,0,3,1,0,0,34,21.304909,18.313345,15.292827,12.007568,0,0.36875206,6.0874629,156,1.4483509,2.1942453,-2.1942453,0.1181602,0.1558702,15.607642,113.73037,11.190562,8.6190128,0,12.949531,0,98.03923,147.05885,0,0,5.6825762,13.566921,0.13689101,0.92419755,0.62000912,0.045445908,0.075802423,0.37999091,0.030356517,394.24567,264.48447,19.386389,32.335918,162.09712,12.949531,2.197,-2.1949999,2.197,-2.1949999,0.11788803,0.15580866,0.92419755,0.62000912,0.045445908,0.075802423,0.37999091,0.030356517,394.24567,264.48447,19.386389,32.335918,162.09712,12.949531,0.11788803,0.15580866,24.134949,13.032024,7.5,16.298111,8.6750927,4.9402242,4.5608912,66.958237,30.061762,12.608511,2,0,0,1,22,19.249496,0,0,5.6825762,338.67795,44.238747,0,6.1757002,3.1243138,25.597454,0,18.439579,27.047791,16.78553,0,352.86368,0,8.2702427,12.81622,23.862217,16.78553,3.1243138,3.185575,26.280993,352.86368,26.026281,0,44.700001,0.68508381,426.58157,591.89984,5.875,5.2807474,-204.31053,-1772.4484,121.53125,-8.6735802,8.6735802,0.00159,123.24609,12.023705,-1.2531024,74.006851,0.1006923,-2.8490922,1.5647286,8.5814219,0.49062532,26.968685,75.259956,4.8691216,-204.56671,-1745.917,111.22506,-8.8526897,8.8526897,-0.16114999,0.75964731,6380.6528,3.9667661,5.5355091,-187.81444,-1737.9261,98.94429,-8.5920296,8.5920296,-0.21868999,696.42273,376.66937,319.75339,671.01416,25.408564,827.5426,701.85864,56.915985,125.68393,0.5408631,0.4591369,0.96351558,0.036484398,1.1882763,1.0078055,447.26849,0.95831257,0.75822955,2.6595588,2.5466251,2.3158474,423.14062
mol1586,O1CCOC11CCC2C3CCC4CCCCC4(C)C3CCC21C,142.5,10,0.5,1,5,3.0162382,8.7735891,1015,50,0,57,65.262329,1.1449531,34,2,0.032786883,0,61,0,2,0.032786883,61,0,15.111179,14.294683,10.370193,9.384594,0,318.50101,23,0,0,21,0,0,0,0,2,0,0,27,15.708896,14.294683,11.091701,9.384594,0,0.47555268,5.7548876,142,1.4697418,1.3967563,-1.3967563,0.12576537,0.2475608,136.66289,46.96413,0,1.1085443,0,0,0,60.909191,54.89798,0,0,0,0,5.0075121,0.98361146,0.39540038,0.016388506,0.016388506,0.6045996,0,300.54276,120.81469,5.0075121,5.0075121,184.73557,0,1.401,-1.395,1.401,-1.395,0.12562455,0.24802868,0.98361146,0.39540038,0.016388506,0.016388506,0.6045996,0,300.54276,120.81469,5.0075121,5.0075121,184.73557,0,0.12562455,0.24802868,15.270233,5.0113635,1.8483512,15.270233,5.0113635,1.8483512,3.3271606,61.234962,41.001038,9.1687136,2,0,0,0,21,5.0075121,0,0,0,270.96149,0,0,5.1623001,0,0,21.999775,41.852516,17.643185,0,0,0,188.68405,66.652031,9.0979004,21.999775,0,17.643185,0,0,188.68405,41.852516,66.652031,18.459999,0.66527456,305.55026,478.75119,6.1069999,0.96714061,-164.81323,-1468.8765,-144.90662,-9.9353304,9.9353304,2.4343801,77.922417,15.061448,-1.1987176,38.592606,0,-2.4020982,0.29907054,9.5515509,0.046548903,14.417739,39.791325,0.80128711,-165.33482,-1445.6293,-93.576691,-10.44243,10.44243,2.5964701,0.14797136,4147.584,3.6086287,0.83565724,-156.20445,-1447.1469,-128.3015,-10.34976,10.34976,2.50511,535.44849,457.35025,78.098274,524.54797,10.900545,640.74768,108.94709,379.25195,531.8006,0.85414422,0.1458558,0.97964221,0.020357784,1.196656,0.20346884,352.32047,0.93668151,0.13613798,3.389477,1.4988369,1.2506112,340.03125
mol1590,Clc1ccc(OCC(=O)N2c3ccccc3SC2=O)cc1,142.5,12,0.5,1,6,3.3168612,8.4648886,992,31,12,31,57.00256,1.8387922,10,4,0.12121212,12,33,2,4,0.12121212,19,0,12.356505,8.3259087,7.3658304,4.0022707,0,319.76801,21,0,0,15,1,0,0,1,3,0,1,23,14.819627,9.828063,10.147867,5.6910715,0,0.48250595,5.523562,110,1.4940107,1.5574877,-1.5574877,0.19143321,0.21525133,8.7043476,57.811932,14.951293,0,0,27.875124,0,93.290039,54.091755,0,0,0,27.133842,2.503756,0.79916084,0.61816633,0.10349693,0.20083916,0.3818337,0.09734223,228.84937,177.01939,29.637598,57.512722,109.3427,27.875124,1.5549999,-1.559,1.5549999,-1.559,0.19163987,0.21488133,0.79916084,0.61816633,0.10349693,0.20083916,0.3818337,0.09734223,228.84937,177.01939,29.637598,57.512722,109.3427,27.875124,0.19163987,0.21488133,15.879017,7.0507812,3.6734693,12.567585,5.5104041,2.8431776,3.2977369,41.653931,19.444071,8.3497314,2,0,0,0,13,27.133842,0,0,0,206.57335,45.536949,0,3.776,14.124202,8.8827257,23.862217,20.926258,0,1.5507339,0,144.64609,0,103.23058,8.2468996,47.724434,10.999887,4.6750479,5.2434282,6.2573543,141.14548,29.808985,71.368187,46.610001,0.85844672,286.36209,372.49603,4.0149999,3.7322583,-164.47003,-985.3974,-32.44207,-9.1282196,9.1282196,-0.66211998,59.746647,15.524568,-2.2301393,39.515713,0.0028641096,-2.1425006,0.090457112,4.7985768,0.31668788,-0.18553044,41.74585,3.7549324,-165.41307,-978.27307,-48.85162,-9.2543602,9.2543602,-0.55645001,0.60248733,6220.4194,4.4105458,2.5522583,-150.72145,-960.57318,-39.735809,-9.0900898,9.0900898,-1.04647,529.34418,224.56596,304.77823,452.78412,76.560066,349.20007,475.14926,80.212265,125.94919,0.4242343,0.57576573,0.85536808,0.14463192,0.65968436,0.89761871,300.36292,1.1466998,0.0033998187,4.1609459,1.4648174,0.24261628,278.85938
mol1591,Oc1ccc(C)cc1C(O)CC,142.5,6,0.5,1,3,2.407438,6.87676,192,16,6,26,33.689182,1.2957377,14,6,0.23076923,6,26,0,6,0.23076923,20,0,7.4109349,6.5165076,4.1238699,3.6420641,0,166.22,12,0,0,10,0,0,0,0,2,0,0,12,9.1378279,7.1378284,5.6470656,4.4923654,0,0.65002245,4.5849624,56,2.511256,1.0627719,-1.0627719,0.20448984,0.36424291,36.331627,30.424992,0,0,20.648346,0,0,41.912434,43.257484,0,0,0,0,15.535081,0.80764747,0.53535175,0.082585104,0.19235252,0.46464825,0.10976742,151.92654,100.705,15.535081,36.183426,87.404968,20.648346,1.061,-1.062,1.061,-1.062,0.20452404,0.36440679,0.80764747,0.53535175,0.082585104,0.19235252,0.46464825,0.10976742,151.92654,100.705,15.535081,36.183426,87.404968,20.648346,0.20452404,0.36440679,10.083333,4.296875,2.4930749,8.1382713,3.3936946,1.9356483,2.3015673,28.539103,15.304898,4.8681483,2,0,0,2,9,0,0,0,0,134.92648,8.458519,27.133842,2.2395201,50.770454,0,0,0,6.37115,0,0,52.929554,25.337055,71.895454,4.82056,0,50.770454,0,18.083227,0,71.797958,0,66.652031,40.459999,0.68226099,188.10997,243.63109,2.4849999,1.2666436,-91.698296,-490.19153,-87.900101,-8.8189402,8.8189402,0.38857001,27.70697,2.4261317,1.4350826,23.657261,0.019499252,-1.9261885,0.20033687,2.5343022,0.22806147,-1.1305603,22.222179,0.98406911,-92.021866,-486.17239,-86.462273,-8.7708197,8.7708197,0.18734001,0.42216969,1118.1622,2.5936463,1.2040457,-86.232567,-481.05762,-84.528557,-8.8559799,8.8559799,0.30645001,381.96527,254.74088,127.22441,308.52524,73.440033,270.28006,135.11232,127.51646,135.16774,0.66692156,0.33307847,0.80773115,0.19226886,0.70760375,0.35372934,208.17723,0.93587399,0.082451813,2.6716652,1.4892887,0.76715332,177.60938
mol1592,O=C(Nc1ccc(OCCCCCCCC)cc1)c1ccc(cc1)CC,142.5,20,0.5,1,10,4.0087738,9.0305052,2271,33,12,57,72.852722,1.2781179,31,14,0.24137931,12,58,1,14,0.24137931,45,0,16.092154,14.775657,9.8574247,8.6605015,0,353.50598,26,0,0,23,0,0,0,1,2,0,0,27,18.614674,16.20046,12.723877,10.421782,0,0.40176207,5.7548876,120,1.5043784,1.779163,-1.779163,0.14406791,0.19373798,94.215813,66.063675,0,8.6190128,0,12.949531,0,93.140587,105.51173,0,0,0,13.566921,2.6406472,0.92650235,0.54160726,0.040855166,0.073497646,0.45839274,0.032642484,367.55081,214.85989,16.207567,29.157099,181.84802,12.949531,1.78,-1.78,1.78,-1.78,0.14382023,0.19382022,0.92650235,0.54160726,0.040855166,0.073497646,0.45839274,0.032642484,367.55081,214.85989,16.207567,29.157099,181.84802,12.949531,0.14382023,0.19382022,22.29081,13.223141,8.7100592,17.731131,10.415754,6.8128843,7.1031961,63.854584,37.423416,10.957866,1,0,0,1,20,13.566921,0,0,5.6825762,322.41986,30.611359,0,6.2405701,10.999887,23.269535,0,20.926258,30.233366,18.868406,0,141.14548,113.21043,74.652206,10.90862,23.862217,10.999887,0,11.614578,20.767498,273.2243,26.185041,66.652031,38.330002,0.65380275,396.70792,540.69214,6.7529998,2.5252645,-183.02029,-1320.4728,-77.390839,-8.3191996,8.3191996,-0.2599,55.178268,11.848465,-2.2032111,48.664925,0.045037739,0.011313512,1.0711944,4.2074003,0.20286532,-10.658754,50.868137,2.4851146,-183.52798,-1308.1084,-64.736778,-8.3491402,8.3491402,-0.35730001,0.27159634,15328.492,6.5849328,2.4774408,-171.44191,-1301.1807,-72.645927,-8.3517199,8.3517199,-0.36423001,748.12842,525.63489,222.49352,711.95807,36.170387,935.63013,396.03848,303.14139,539.59167,0.70259982,0.29740018,0.95165217,0.048347827,1.2506278,0.52937227,439.91446,0.91179556,0.0096493009,7.2741289,1.2066756,0.71454394,387.70312
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mol1595,S(C)C1=NNC(N)=C1C(=O)OCC,142.5,7,0.42857143,0.75,4,2.5518327,7.108933,244,17,0,24,45.578979,1.8991241,11,7,0.29166666,0,24,3,7,0.29166666,21,0,8.272912,4.7071066,4.9770365,1.4571068,0,201.25,13,0,0,7,0,0,0,3,2,0,1,13,9.8449354,5.0165076,6.2019072,1.7071068,0,0.6193822,4.7004399,60,2.5480413,1.4941471,-1.4941471,0.20041934,0.25673375,25.592316,23.482065,22.074715,25.857038,0,14.708499,0,39.471416,9.4210396,19.760618,0,0,17.442276,9.1548758,0.80042189,0.46022415,0.12851046,0.19957809,0.53977585,0.071067616,165.65921,95.250229,26.597151,41.305649,111.71464,14.708499,1.378,-1.3789999,1.378,-1.3789999,0.21698113,0.2262509,0.81914663,0.46022415,0.10978577,0.18085338,0.53977585,0.071067616,169.53456,95.250229,22.721796,37.430294,111.71464,14.708499,0.21698113,0.2262509,11.076923,5.0242214,2.4793389,9.7074814,4.350698,2.125289,3.2487938,27.458723,17.179277,5.0736642,2,0,0,2,5,22.987961,0,0,27.163528,104.82059,37.07843,0,-0.22849999,50.785416,10.073384,34.862103,20.926258,0,52.661663,0,0,0,65.545555,5.1933098,34.862103,16.663008,17.888229,4.3074813,32.897186,0,30.999643,97.236732,64.349998,0.84231818,206.96486,238.92397,3.0020001,2.3681135,-108.53949,-567.19348,-29.75906,-8.2120895,8.2120895,0.21462999,47.042351,33.211704,-0.82598841,8.262126,0.020327535,-3.3082442,-2.2092607,7.3645654,17.081934,0.39289126,9.0881138,1.766167,-110.39148,-565.0293,-53.105942,-9.3237,9.3237,-0.097750001,0.20979661,1397.8811,2.6355252,2.1984718,-97.936783,-547.2652,-37.264488,-8.7576103,8.7576103,-0.17172,401.01236,271.55359,129.45876,365.08322,35.929127,374.20084,178.52362,142.09483,195.67723,0.67717016,0.32282984,0.91040391,0.089596063,0.93314046,0.44518235,217.83739,1.1250874,0.08135657,2.4772708,1.9821671,0.70659381,178.875
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mol1603,O=C(C)c1c2NCCCc2c(c2CCCNc21)C(=O)C,143,7,0.2857143,0.40000001,5,2.6549728,8.4145765,682,37,6,40,58.43856,1.4609641,20,4,0.095238097,6,42,2,4,0.095238097,34,0,12.059137,10.24264,7.3224621,5.7071066,0,272.34799,20,0,0,16,0,0,0,2,2,0,0,22,14.275657,10.861443,9.6090612,6.6378636,0,0.49991596,5.4594316,108,1.9448265,1.3185824,-1.3185824,0.1237131,0.2217049,118.76924,2.2085397,17.238026,16.917038,0,0,0,76.71769,0,0,0,0,27.407623,0,0.89428443,0.4016279,0.10571557,0.10571557,0.5983721,0,231.85052,104.12531,27.407623,27.407623,155.13284,0,1.319,-1.316,1.319,-1.316,0.12357847,0.2218845,0.89428443,0.4016279,0.10571557,0.10571557,0.5983721,0,231.85052,104.12531,27.407623,27.407623,155.13284,0,0.12357847,0.2218845,14.917356,6.0117188,2.6030245,11.943899,4.7530017,2.0390477,2.8384688,45.299858,25.10014,7.7826438,2,0,0,2,12,27.133842,0,0,11.365152,171.48405,30.316141,0,2.80794,0,47.396725,0,36.879158,60.466732,37.736813,0,0,37.736813,72.165527,8.0072403,47.724434,0,0,12.7423,41.534996,75.473625,48.254379,66.652031,58.200001,0.71613711,259.25815,380.30145,1.594,1.2721293,-146.54041,-1053.7279,-59.88031,-8.1410303,8.1410303,0.0086899996,74.53804,14.033219,0.12519661,40.241531,0.37746829,-0.6624195,1.3112729,3.9876969,1.3754784,14.586854,40.116333,1.7749958,-146.93027,-1042.3589,-59.46106,-8.6256504,8.6256504,-0.30676001,0.31862119,2561.062,3.0665352,2.1715753,-135.16013,-1032.3347,-71.471741,-8.3799801,8.3799801,-0.17908999,492.07294,361.84058,130.23236,429.9761,62.096836,477.2677,171.38579,231.6082,305.88193,0.73533928,0.26466069,0.87380564,0.12619437,0.96991253,0.34829348,292.57849,1.0102749,0.10387819,2.6111443,2.2689867,0.84157544,269.57812
mol1605,O=C(C)c1cc(Cc2cc(c(O)c(C)c2OCC=C)C(=O)C)c(OCC=C)c(C)c1O,143,12,0.5,1,6,3.3696678,9.6706104,2548,54,12,59,80.863823,1.3705733,28,16,0.26666668,12,60,4,18,0.30000001,44,0,18.372355,15.844935,9.8358612,7.9948006,0,424.49298,31,0,0,25,0,0,0,0,6,0,0,32,23.292164,17.877951,14.632336,10.506437,0,0.35309514,6,154,2.2810538,2.4955289,-2.4955289,0.087096557,0.14377236,77.250877,114.9213,0,16.917038,20.648346,0,0,103.91759,24.509808,44.602535,0,0,27.133842,20.542593,0.84831679,0.48997524,0.10584322,0.15168321,0.51002473,0.045839991,382.11914,220.70638,47.676434,68.324783,229.73755,20.648346,2.493,-2.494,2.493,-2.494,0.087043725,0.14394547,0.84831679,0.48997524,0.10584322,0.15168321,0.51002473,0.045839991,382.11914,220.70638,47.676434,68.324783,229.73755,20.648346,0.087043725,0.14394547,27.246094,12.459259,6.5333333,20.642138,9.346036,4.8652549,6.2232957,67.482201,36.357796,11.924041,4,0,0,2,19,27.133842,0,0,0,312.86136,55.758629,27.133842,4.84021,72.770226,11.375222,0,41.852516,66.837883,18.868406,0,70.572739,0,218.47935,11.98866,47.724434,72.770226,0,40.087162,0,89.441139,53.227737,197.50565,93.059998,0.71905971,450.44394,590.3446,4.934,4.9263916,-238.80002,-2050.375,-155.99278,-9.1633997,9.1633997,-0.4224,102.18047,14.128903,-2.8643286,58.503529,0.28629228,-1.5802464,2.3317108,6.7238841,1.136207,20.206148,61.367859,4.5741172,-239.54021,-2010.3555,-157.35648,-9.0571899,9.0571899,-0.40621001,0.90246099,6958.957,4.0488977,3.9189007,-223.49884,-2022.4534,-164.83685,-9.2159405,9.2159405,-0.42161,667.43054,429.21619,238.21437,563.92377,103.50678,1070.036,594.10663,191.00182,475.92932,0.64308739,0.35691258,0.84491754,0.15508246,1.6032169,0.89014,468.50082,1.0011996,0.10739253,3.3006673,2.7682562,1.081655,423.98438
mol1607,FC(F)(F)C1=NN(CO)C(=O)C1=NNc1ccc(OC)cc1,143,12,0.5,1,6,3.3371353,8.6141539,1115,33,6,33,67.881935,2.0570283,11,7,0.20588236,6,34,3,8,0.23529412,25,0,11.255753,7.0165076,5.9316931,2.5713673,0,316.23898,22,0,0,12,0,3,0,4,3,0,0,23,16.328062,7.9222851,10.362721,3.588335,0,0.4530769,5.523562,112,1.8956721,2.3479841,-2.3479841,0.18660861,0.15898959,31.697208,46.846992,19.442305,22.018116,10.324173,12.949531,9.0455017,49.019615,0,0,58.44334,0,13.566921,10.271297,0.80200118,0.46293935,0.084048361,0.19799885,0.53706068,0.11395048,227.46758,131.30118,23.838217,56.157421,152.32382,32.319206,2.3469999,-2.3469999,2.3469999,-2.3469999,0.18662122,0.15892629,0.80200118,0.46293935,0.084048361,0.19799885,0.53706068,0.11395048,227.46758,131.30118,23.838217,56.157421,152.32382,32.319206,0.18662122,0.15892629,18.340265,7.7134986,4.5211182,13.954809,5.7867894,3.3571911,3.6706154,36.931725,21.148277,6.9852276,4,0,0,2,10,32.409,0,0,9.4210396,170.2133,44.01046,13.566921,1.1734,36.385113,39.421814,23.862217,20.497431,0,68.709885,0,70.572739,0,52.880516,7.1473498,23.862217,117.59326,7.7595162,5.2434282,20.644976,70.572739,31.269711,35.383869,86.519997,0.92249644,283.625,342.80783,1.54976,5.4066129,-213.76491,-1219.4614,-138.67479,-8.7566204,8.7566204,-1.2977,68.773758,31.141996,-0.18568352,29.028708,0.0014780023,-1.2622421,-0.4026044,3.0142245,3.4092715,5.9899583,29.214392,5.4402266,-213.4395,-1215.766,-174.40421,-8.7448397,8.7448397,-1.39018,0.67657053,5055.8027,3.9984102,5.2375593,-192.5453,-1178.358,-162.09793,-8.8064699,8.8064699,-1.4915,509.36819,274.56137,234.80682,415.44867,93.919525,644.39551,551.09161,39.754528,93.303879,0.5390234,0.46097663,0.81561565,0.18438436,1.2650878,1.0819122,290.45935,1.2748359,0.010251608,4.0889916,1.6556563,0.41401133,248.0625
mol1610,s1c2CCCCc2c(C#N)c1N,143,6,0.5,1,3,2.2977209,6.8838658,179,17,5,22,34.358891,1.5617677,10,2,0.086956523,5,23,0,2,0.086956523,17,1,7.5777359,5.3284273,4.9441338,3.2071068,0,178.259,12,0,0,9,0,0,0,2,0,0,1,13,8.552042,5.8449349,5.8256984,3.7247448,0,0.68129086,4.7004399,62,2.0766509,0.81210101,-0.81210101,0.21423247,0.3820129,34.123089,2.2085397,37.537533,19.760618,0,0,0,45.689407,4.1846013,0,17.742489,0,0,6.6511192,0.9603858,0.4423393,0.039614189,0.039614189,0.5576607,0,161.24628,74.267616,6.6511192,6.6511192,93.629776,0,0.81099999,-0.81300002,0.81099999,-0.81300002,0.21454994,0.38130382,0.9603858,0.4423393,0.039614189,0.039614189,0.5576607,0,161.24628,74.267616,6.6511192,6.6511192,93.629776,0,0.21454994,0.38130382,8.5917158,3.3950617,1.4400001,7.1943216,2.7926631,1.1679646,1.6742765,27.607929,13.21207,5.1269984,1,0,0,1,9,17.742489,0,0,17.742489,111.89578,8.6756124,0,2.080724,32.897186,0,0,47.661102,7.7295513,37.736813,0,0,37.736813,32.20726,5.0088401,0,31.059357,0,24.331297,0.92957383,108.37081,0,31.277687,49.810001,0.76763558,167.8974,232.21826,1.682,3.7978189,-82.31337,-437.28241,37.450729,-8.5763502,8.5763502,-0.23778,18.460423,9.5634823,2.2570417,11.157939,0.0010653939,-0.97909003,-0.75326151,1.771534,6.0801182,-3.2803354,8.900897,3.0956674,-83.919083,-437.15384,33.534828,-9.1288795,9.1288795,-0.65087998,0.59482813,1089.0354,2.4716973,3.2791541,-75.02597,-422.91864,53.169331,-8.8402796,8.8402796,-0.72599,365.94531,260.81094,105.13439,355.16241,10.782913,211.51767,85.474258,155.67654,126.04341,0.71270466,0.28729534,0.97053409,0.029465914,0.57800347,0.23357111,195.8407,1.0230989,0.07481201,2.3661261,1.4762422,0.64717764,174.23438
mol1611,ClC(Cl)C(=O)c1ccc(cc1)C(=O)C(Cl)Cl,143,9,0.44444445,0.80000001,5,2.9959424,7.6729102,470,23,6,22,39.378441,1.789929,6,4,0.18181819,6,22,2,4,0.18181819,14,0,10.816172,5.4641018,5.9255805,2.8987174,0,299.96799,16,0,0,10,4,0,0,0,2,0,0,16,12.292529,6.2925286,7.430428,3.9663265,0,0.54356444,5,76,2.4102843,1.1641747,-1.1641747,0.16788372,0.24840257,4.4170794,25.592316,0,23.471764,0,0,0,0,167.3474,0,0,0,27.133842,0,0.89057279,0.78431749,0.10942724,0.10942724,0.21568254,0,220.82857,194.48125,27.133842,27.133842,53.481159,0,1.1619999,-1.166,1.1619999,-1.166,0.16781412,0.24785592,0.89057279,0.78431749,0.10942724,0.10942724,0.21568254,0,220.82857,194.48125,27.133842,27.133842,53.481159,0,0.16781412,0.24785592,14.0625,6.0743804,3.7692308,15.319627,6.6565294,4.1487117,6.3734717,31.924759,10.155242,6.6252494,2,0,0,0,12,27.133842,0,0,0,199.64075,16.917038,0,3.6594,0,11.375222,10.081718,0,54.095581,0,0,70.572739,0,156.59457,6.6090999,47.724434,0,0,16.452868,0,70.572739,11.375222,156.59457,34.139999,1.0245926,247.9624,292.76804,3.5647199,0.061481703,-151.69283,-717.14709,-63.308182,-10.63272,10.63272,-1.54548,44.660854,5.1904659,3.0384686,29.442322,0.0035048372,-3.5021312,1.4880449,2.1693201,0.30737719,6.3671989,26.403852,0.33713055,-148.54424,-706.68964,-69.520531,-10.5049,10.5049,-1.3645999,0.019993855,4759.9365,3.9834845,0.082498483,-135.76186,-697.73828,-62.113079,-10.60122,10.60122,-1.48184,459.5365,99.833153,359.70334,408.61975,50.916763,116.00613,419.41409,259.87018,303.40799,0.2172475,0.78275251,0.88919973,0.11080026,0.25244159,0.91268945,260.03952,1.3191749,0.04029832,2.9648385,1.2994565,0.59517479,227.39062
mol1612,[Cl+3]([O-])([O-])([O-])[O-].O=C(N)c1c[nH0+](C)ccc1,143,5,0.80000001,4,1,2.1501083,6.606092,133,11,6,24,48.24865,2.0103605,9,3,0.13043478,6,23,1,3,0.13043478,16,0,8.5091,4.309401,4.8020678,1.4940169,0,236.61099,15,0,0,7,1,0,0,2,5,0,0,14,12.060478,4.9831276,6.6983771,2.1498299,0,0.54200274,4.8073549,66,1.5646219e-08,1.8772113,-1.8772113,0.1359552,0.19480717,12.254904,21.326929,33.978001,50.729858,0,12.949531,0,12.254904,0,14.74075,0,64.77565,13.566921,6.6511192,0.59732026,0.46042842,0.34943959,0.40267977,0.53957158,0.053240173,145.28534,111.98935,84.99369,97.943222,131.23923,12.949531,1.876,-1.878,1.876,-1.878,0.1359275,0.19488817,0.59732026,0.46042842,0.34943959,0.40267977,0.53957158,0.053240173,145.28534,111.98935,84.99369,97.943222,131.23923,12.949531,0.1359275,0.19488817,15,6.5540166,10.285714,13.00804,5.6215358,8.7433195,4.875011,26.711138,17.628862,5.0683765,5,0,2,1,7,78.342575,0,14.74075,17.742489,123.06475,12.949531,0,-0.50599998,34.79628,5.2587838,100.00406,0,27.047791,0,0,69.71508,0,32.897186,3.91629,125.76537,0,0,3.185575,32.897186,69.71508,5.2587838,32.897186,115.25,0.95214063,243.22858,248.50426,2.03,11.969053,-147.07913,-745.43494,236.30556,-10.97111,10.97111,-2.52529,20.270922,3.705313,-14.161283,9.3961353,0.046182442,-32.243824,0.62807059,1.3927963,2.8253245,5.1024246,23.557419,14.69367,-146.58443,-721.17712,325.28821,-10.06057,10.06057,-2.9300399,3.6503148,1771.1149,2.7359357,12.157706,-133.21927,-745.07739,-58.471851,-9.9664297,9.9664297,-3.6408701,384.28693,214.60825,169.67868,219.88739,164.39952,402.60507,318.65656,44.929573,83.948517,0.55845839,0.44154164,0.57219589,0.42780411,1.0476679,0.82921517,227.12152,1.298277,0.21499991,1.9450748,1.9272122,0.90189391,182.25
mol1613,O=C(NCc1ccc(OC)c(OCc2ccccc2)c1)c1ccccc1,143,15,0.46666667,0.875,8,3.6690776,9.0883961,1929,36,18,47,65.96463,1.4035027,21,9,0.18367347,18,49,1,9,0.18367347,30,0,14.644512,12.919767,8.4293575,6.5165076,0,347.414,26,0,0,22,0,0,0,1,3,0,0,28,18.192024,15.070704,12.758351,9.2491493,0,0.41210872,5.8073549,128,1.405884,2.0329602,-2.0329602,0.12410137,0.17118134,40.398521,100.25901,16.917038,8.6190128,0,12.949531,0,53.436695,110.29414,0,0,0,13.566921,5.1444035,0.91243875,0.5045619,0.051748026,0.087561242,0.4954381,0.035813216,329.92441,182.44215,18.711325,31.660854,179.14311,12.949531,2.0369999,-2.0309999,2.0369999,-2.0309999,0.12371134,0.17134416,0.91243875,0.5045619,0.051748026,0.087561242,0.4954381,0.035813216,329.92441,182.44215,18.711325,31.660854,179.14311,12.949531,0.12371134,0.17134416,20.727041,11.111111,6.542222,14.897054,7.8717136,4.5872798,4.5102053,56.228653,28.407347,10.395677,1,0,0,1,19,13.566921,0,0,5.6825762,290.15247,34.874081,0,4.737,40.010525,5.2587838,0,0,33.418941,35.383869,0,229.36139,0,49.852692,10.17902,23.862217,21.999775,18.01075,20.043581,0,268.72723,5.2587838,35.383869,47.560001,0.7013886,361.58527,495.32312,4.4797401,2.9689114,-185.26649,-1323.639,-28.96419,-9.1170101,9.1170101,-0.11513,86.548866,10.304984,2.5146804,60.679104,0.081426963,-4.8219404,1.0581585,4.8110428,0.46172202,9.61415,58.164425,2.5906751,-185.67432,-1311.1195,-32.782028,-8.9341497,8.9341497,-0.26543,0.35720947,8329.6582,4.8965468,2.8473237,-172.22815,-1302.2665,-30.526859,-9.2133703,9.2133703,-0.24241,665.6098,415.75555,249.85425,619.67371,45.936081,846.8941,507.45398,165.90131,339.44009,0.62462354,0.37537646,0.93098646,0.069013529,1.2723582,0.7623896,395.64789,0.98740989,0.093836226,4.6106553,2.0048239,1.4123682,351.84375
mol1615,Clc1ccc2oc3CCC(C)(c4cc(oc4c3c2c1)C)c1ccc(OC)cc1,143.5,13,0.46153846,0.85714287,7,3.3373427,9.341692,1834,55,20,49,68.088127,1.3895537,21,5,0.094339624,21,53,0,5,0.094339624,32,0,16.891653,14.533015,9.839674,7.8438582,0,392.88199,28,0,0,24,1,0,0,0,3,0,0,32,19.465891,16.34457,13.49135,10.165651,0,0.40790597,6,162,1.4169271,1.7559643,-1.7559643,0.081459396,0.2617026,85.289658,57.586304,33.834076,0,0,0,0,103.18695,72.839432,0,0,0,0,7.5112681,0.9791497,0.5094763,0.020850288,0.020850288,0.49052373,0,352.73642,183.53766,7.5112681,7.5112681,176.71004,0,1.753,-1.755,1.753,-1.755,0.081574447,0.26210827,0.9791497,0.5094763,0.020850288,0.020850288,0.49052373,0,352.73642,183.53766,7.5112681,7.5112681,176.71004,0,0.081574447,0.26210827,19.933594,7.6018324,3.3525095,15.451543,5.8332458,2.554064,3.219023,60.828651,29.125347,11.142289,0,0,0,0,20,0,0,0,0,295.49612,49.803867,0,6.94169,10.999887,0,0,0,17.268791,73.266968,0,160.68965,18.868406,111.04411,11.1772,19.014692,10.999887,0,22.51222,19.544178,178.88228,0,141.18454,35.509998,0.74757671,360.24768,525.54071,6.7839999,1.8234303,-203.54546,-1590.4518,-4.1605902,-8.2620296,8.2620296,-0.48475,69.864662,14.323163,-3.892525,47.894817,0.059284613,-2.2300382,0.83439571,7.2830248,0.24859557,-0.53002226,51.787342,2.0416999,-203.1394,-1577.464,-33.390709,-8.4734297,8.4734297,-0.70027,0.42956698,7558.375,4.3861465,1.2894204,-189.18472,-1566.9301,-26.17584,-8.3540096,8.3540096,-0.52924001,640.09973,408.65646,231.44324,617.88098,22.218716,716.37482,406.18289,177.21324,310.19193,0.6384263,0.36157373,0.96528864,0.034711335,1.1191612,0.6345619,394.97687,1.0336025,0.14209063,3.7717862,1.9470081,1.4217714,380.10938
mol1618,O=C(Nc1ccc(C)cc1)C(CC)C1CCC(OC)CC1,143.5,13,0.46153846,0.85714287,7,3.3685296,8.4703865,1016,30,6,48,62.637589,1.3049498,27,9,0.18367347,6,49,1,9,0.18367347,42,0,13.393482,12.076985,8.0397987,6.6917238,0,289.41901,21,0,0,18,0,0,0,1,2,0,0,22,15.242276,12.828063,10.134561,7.6253581,0,0.46827638,5.4594316,102,1.7990144,1.5436606,-1.5436606,0.14807579,0.24601565,108.47416,39.028015,0,8.6190128,12.949531,0,0,86.764053,45.466026,0,0,0,13.566921,2.6406472,0.90816903,0.46750784,0.051046114,0.091830961,0.53249216,0.040784851,288.35126,148.43764,16.207567,29.157099,169.07072,12.949531,1.546,-1.544,1.546,-1.544,0.14812419,0.24611399,0.90816903,0.46750784,0.051046114,0.091830961,0.53249216,0.040784851,288.35126,148.43764,16.207567,29.157099,169.07072,12.949531,0.14812419,0.24611399,17.355371,8.5850182,5,14.732832,7.2243896,4.1794281,5.0683675,52.387409,33.050591,8.6866751,2,0,0,1,16,16.070677,0,0,5.6825762,251.83592,19.649082,0,4.1649199,0,23.269535,41.330753,0,12.007167,35.383869,0,70.572739,94.342026,69.408775,8.63447,34.862103,0,8.8215923,9.6542244,20.767498,164.91476,5.2587838,102.0359,38.330002,0.66342258,317.50836,436.25134,4.0110002,3.4378104,-152.89316,-1123.1497,-100.55039,-8.55725,8.55725,0.3276,49.403603,8.1857004,-1.3389956,37.264309,0.026865454,-2.8392994,0.58392024,4.6818891,0.096679293,-1.3390821,38.603306,3.342808,-153.34981,-1110.1666,-71.524719,-8.6366196,8.6366196,0.12158,0.65939915,4841.5771,4.0900621,3.3186886,-143.09567,-1105.0226,-92.298889,-8.5548096,8.5548096,0.19497,588.34595,430.28351,158.06245,565.38733,22.958616,665.21832,244.04845,272.22104,421.16986,0.73134434,0.26865563,0.96097767,0.039022304,1.1306584,0.41480431,352.51517,0.90386063,0.090173624,3.8843575,1.9379759,1.1664307,320.20312
mol1622,O=C(CCC(=O)c1ccccc1)c1ccccc1,143.8,11,0.45454547,0.83333331,6,3.2346704,8.0095797,689,23,12,32,40.697033,1.2717823,14,5,0.15151516,12,33,2,5,0.15151516,19,0,10.004212,9.1877165,5.9367223,5.5284739,0,238.286,18,0,0,16,0,0,0,0,2,0,0,19,12.794683,10.794683,8.7708569,7.6161566,0,0.52150291,5.2479277,86,1.6656952,1.1569871,-1.1569871,0.14138058,0.25242135,38.881248,42.653858,0,16.917038,0,0,0,0,122.54904,0,0,0,27.133842,0,0.8906489,0.60323155,0.10935111,0.10935111,0.39676845,0,221.00119,149.68288,27.133842,27.133842,98.452148,0,1.156,-1.156,1.156,-1.156,0.14186852,0.25259516,0.8906489,0.60323155,0.10935111,0.10935111,0.39676845,0,221.00119,149.68288,27.133842,27.133842,98.452148,0,0.14186852,0.25259516,14.409972,7.5555553,4.5659928,9.663084,4.9349594,2.9244299,2.6492739,39.099102,17.220898,7.2980714,2,0,0,0,14,27.133842,0,0,0,194.11902,16.917038,0,3.5323999,0,11.375222,0,0,54.095581,0,0,176.43184,37.736813,0,7.0778999,47.724434,0,0,6.37115,0,214.16866,11.375222,0,34.139999,0.69285661,248.13503,343.91818,3.152,5.3251381,-124.9317,-795.69989,-19.30197,-9.9100599,9.9100599,-0.32504001,49.96579,4.6212354,-0.091664799,35.520573,0.012731654,-3.1283939,1.0807624,2.984318,0.80403668,5.7461705,35.612236,5.0560703,-125.17315,-785.18457,-17.80336,-9.7316904,9.7316904,-0.43869001,0.9893775,2038.6033,2.9249408,5.0378904,-116.98499,-781.36719,-22.900419,-10.02326,10.02326,-0.41534001,445.4267,267.44083,177.98587,391.41379,54.012901,309.16159,205.75166,89.454964,103.40994,0.60041493,0.3995851,0.87873894,0.12126103,0.69407964,0.46192035,273.03452,0.97890133,0.35117292,2.2612004,1.8702214,1.3399838,243.42188
mol1626,O=C1N2N(C(=O)N1c1ccccc1)C1C3OC2C1CC3,144,9,0.44444445,0.80000001,5,2.9052846,8.363368,711,34,6,33,55.546547,1.6832286,13,1,0.027027028,6,37,2,1,0.027027028,29,0,10.676752,8.1103659,6.9412646,4.22718,1,271.276,20,0,0,14,0,0,0,3,3,0,0,24,13.430357,8.9911995,9.7708569,5.1329932,0,0.52936089,5.5849624,124,1.4518458,1.7946905,-1.7946905,0.19765218,0.19467252,21.326929,48.873528,0,9.3959408,0,0,34.881084,41.912434,36.764713,0,0,27.133842,0,2.503756,0.71040875,0.48616931,0.13302797,0.28959125,0.51383066,0.1565633,158.27354,108.31474,29.637598,64.518684,114.47749,34.881084,1.7970001,-1.796,1.7970001,-1.796,0.19755147,0.19432071,0.71040875,0.48616931,0.13302797,0.28959125,0.51383066,0.1565633,158.27354,108.31474,29.637598,64.518684,114.47749,34.881084,0.19755147,0.19432071,12.534722,4.2631578,1.4802473,9.2044106,3.0752037,1.0538914,1.4152719,39.014309,22.663691,6.8952308,3,0,0,0,11,29.637598,0,0,0,140.9756,41.580635,0,1.7826999,3.1243138,15.663496,27.490328,0,4.4107962,0,0,88.215919,37.736813,50.481178,6.8564,58.724319,6.0035834,7.53511,16.49044,2.7567475,125.95274,9.6599121,0,53.09,0.81066304,222.79222,334.6347,1.572,2.6709411,-153.81589,-997.76434,82.418488,-9.3452597,9.3452597,-0.21980999,282.52045,213.29482,-1.8655071,46.196167,0.55284905,-3.1867788,-6.5723872,34.388371,0.38289496,-5.3393564,48.061672,4.4052973,-154.29051,-970.49591,14.44727,-8.8060503,8.8060503,-1.1201,0.594558,3092.1948,3.3761966,4.5248985,-139.76932,-952.51575,10.14158,-9.21064,9.21064,-1.47658,458.99368,284.66159,174.33206,360.96069,98.032982,511.5369,313.1004,110.32954,198.43651,0.62018633,0.37981367,0.7864176,0.21358243,1.1144749,0.68214536,259.16379,1.1105778,0.045500264,3.6630306,1.241954,0.78135341,244.26562
mol1628,Clc1ccc(cc1)C(=O)C1=NOC2C(=O)N(C(=O)C12)c1ccc(cc1)C(=O)O,144,15,0.46666667,0.875,8,3.5731153,9.3097811,2071,49,12,39,69.856544,1.7911934,11,5,0.11904762,12,42,5,5,0.11904762,25,0,14.790278,10.273502,8.5118465,5.592093,0,398.758,28,0,0,19,1,0,0,2,6,0,0,31,19.999271,12.007708,13.379918,7.5993195,0,0.39893496,5.9541965,154,1.4173331,2.4647629,-2.4647629,0.1181604,0.13286856,13.202211,45.088024,6.6995511,4.9049287,31.732224,27.65803,0,98.03923,29.581947,10.885262,0,5.9023595,54.267685,7.7675405,0.6207422,0.61491269,0.20235841,0.3792578,0.38508728,0.17689939,208.40115,206.44402,67.937584,127.32784,129.28497,59.390255,2.4660001,-2.4649999,2.4660001,-2.4649999,0.11800487,0.1326572,0.6207422,0.61491269,0.20235841,0.3792578,0.38508728,0.17689939,208.40115,206.44402,67.937584,127.32784,129.28497,59.390255,0.11800487,0.1326572,21.240376,8.6257086,4,15.727982,6.3107319,2.901485,3.5448239,49.966724,20.173277,9.787221,6,0,0,2,14,51.586025,0,0,0,175.65379,68.367546,27.133842,2.1916001,3.1243138,26.70739,65.411842,25.385227,58.506378,19.399862,0,144.64609,0,41.905392,9.7814798,106.66763,19.399862,32.920338,12.839799,6.2573543,141.14548,26.70739,39.148643,113.34,0.87999737,335.729,453.13544,2.3369999,4.7575917,-229.33035,-1542.9036,-42.008598,-9.9604197,9.9604197,-1.23294,100.61679,39.863968,-5.3220105,42.336403,0.2377755,-8.0514345,-0.088923275,5.0279078,0.78104627,13.239661,47.658413,4.001132,-229.04272,-1529.4607,-85.757248,-10.06514,10.06514,-1.2027,0.53235978,8605.1191,4.6454067,4.6748924,-208.98657,-1510.1635,-80.782082,-9.8804903,9.8804903,-1.2213,592.46722,232.38394,360.08325,379.53821,212.929,573.05878,887.60522,127.69931,314.54642,0.3922309,0.60776907,0.64060628,0.35939375,0.96724141,1.4981508,356.93378,1.2010218,0.090499312,3.9960437,1.7659332,1.202134,332.01562
mol1629,s1cc([nH0]c1C(=NNc1ccccc1C)C#N)c1ccccc1,144,13,0.46153846,0.85714287,7,3.4686799,8.7325306,1321,32,17,37,56.388157,1.5240042,14,6,0.15384616,17,39,1,7,0.17948718,20,1,13.339889,10.273502,7.9642224,5.2767091,0,318.40399,23,0,0,18,0,0,0,4,0,0,1,25,16.070704,12.242276,11.275188,7.5268402,0,0.45137304,5.643856,116,1.4505833,1.4750276,-1.4750276,0.12286757,0.17406644,19.495708,58.029022,20.299505,35.079182,0,0,0,35.419662,112.2702,0,31.038883,0,5.6825762,0,0.98209167,0.58116215,0.017908327,0.017908327,0.41883785,0,311.63217,184.41132,5.6825762,5.6825762,132.90343,0,1.476,-1.476,1.476,-1.476,0.12262873,0.17411923,0.98209167,0.58116215,0.017908327,0.017908327,0.41883785,0,311.63217,184.41132,5.6825762,5.6825762,132.90343,0,0.12262873,0.17411923,17.811199,8.909091,4.7593293,12.378057,6.0797324,3.2031226,3.2719686,48.315102,20.224897,9.4839811,3,0,0,1,15,32.846104,0,0,9.4210396,233.94666,28.774267,0,4.4583039,0,37.430504,0,47.661102,4.115149,16.663008,0,180.547,0,67.360451,9.4501696,0,64.507896,0,20.716896,26.587299,174.60468,2.7567475,64.603706,61.07,0.74326807,317.31473,428.38379,4.0830002,3.6093111,-152.46187,-1017.8331,168.4731,-8.4842196,8.4842196,-0.97871,66.761833,12.764357,1.7055231,45.580849,0.00066072808,-4.2616868,0.62474906,4.0915022,0.50988656,3.6997106,43.875328,2.889071,-154.07639,-1017.1921,147.09052,-8.78547,8.78547,-1.1521699,0.60443252,6359.6714,4.4691825,2.6495349,-137.87343,-989.04071,164.33121,-8.7946796,8.7946796,-1.44262,579.44049,318.11353,261.32697,575.23578,4.2046947,469.53555,385.71863,56.786541,83.816933,0.54900116,0.45099881,0.99274355,0.0072564734,0.81032574,0.66567427,341.45276,1.0049739,0.0019317979,4.8888721,1.7209461,0.2148768,316.82812
mol1630,[I-].O=Cc1ccc([N+](C)(C)C)cc1,144,7,1,0,0,2.5793397,6.8382902,201,15,6,27,41.859715,1.5503597,14,5,0.1923077,6,26,1,5,0.1923077,19,0,10.277676,6.8867512,3.9109921,2.1100423,1,291.13199,13,0,0,10,0,0,1,1,1,0,0,12,9.1902342,7.6902347,5.5370235,3.0412414,0,0.5894835,4.5849624,58,6.7055225e-08,1.6875387,-1.6875387,0.089007385,0.59257901,26.718348,125.16608,10.964937,18.504883,0,0,0,24.509808,0,0,0,0,13.566921,58.088055,0.74180156,0.34651598,0.25819841,0.25819841,0.65348399,0,205.86406,96.16478,71.654976,71.654976,181.35425,0,1.687,-1.688,1.687,-1.688,0.088915236,0.59241706,0.74180156,0.34651598,0.25819841,0.25819841,0.65348399,0,205.86406,96.16478,71.654976,71.654976,181.35425,0,0.088915236,0.59241706,13,5.0242214,3.7037036,12.933056,4.9960632,3.6815257,4.970336,34.187103,18.902899,6.6350355,1,1,1,0,9,13.566921,58.088055,0,0,189.19937,6.6995511,0,-1.3002,69.871078,0,20.14522,0,27.047791,98.691559,0,70.572739,0,2.7567475,5.1395502,93.733299,0,0,3.185575,2.7567475,70.572739,0,118.83678,17.07,0.99430907,277.51904,292.79828,2.954,12.451613,-101.65988,-549.58197,70.672981,-6.61271,6.61271,-1.2972701,48.038074,5.2349234,5.3723822,36.340862,0.00017555211,-53.528481,1.6851298,4.7060099,2.2504866,0.070975192,30.968479,15.032405,-101.58329,-545.46503,103.2781,-5.9443002,5.9443002,-1.48236,5.4236407,2493.4204,2.9265287,17.531719,-92.991272,-532.77472,11.21435,-4.7782102,4.7782102,-1.79677,434.98563,263.1608,157.5192,299.81131,135.17432,443.95227,265.8924,105.64161,178.05988,0.60498732,0.36212504,0.68924421,0.31075582,1.0206137,0.61126709,265.39297,1.3399819,0.22698903,2.4471717,1.3065468,1.1659149,217.26562
mol1632,[S+2]([O-])([O-])(N)c1cccc(c1)C(=O)c1ccccc1,144,9,0.44444445,0.80000001,5,2.998404,8.0438423,610,26,12,29,49.967098,1.7230034,11,4,0.13333334,12,30,1,4,0.13333334,17,0,10.222993,7.1961522,6.7556543,4.2320509,0,261.30099,18,0,0,13,0,0,0,1,3,0,1,19,13.173362,8.6733618,8.4821815,6.1161566,0,0.52150291,5.2479277,92,1.9228542,1.33886,-1.33886,0.21101125,0.21409971,44.015617,50.643379,0,8.458519,0,4.1846013,0,0,85.784325,0,9.0437498,32.016521,13.566921,0,0.79909039,0.56682998,0.18401669,0.20090958,0.43316999,0.016892899,197.94559,140.41151,45.583443,49.768044,107.30212,4.1846013,1.3380001,-1.34,1.3380001,-1.34,0.21150972,0.2141791,0.79909039,0.56682998,0.18401669,0.20090958,0.43316999,0.016892899,197.94559,140.41151,45.583443,49.768044,107.30212,4.1846013,0.21150972,0.2141791,14.409972,5.9698215,3.75,11.27508,4.598237,2.8549373,2.8803051,36.620724,18.799276,7.0470781,3,0,0,1,12,45.583443,0,0,20.13512,150.87813,18.564127,0,1.5650001,31.291433,53.859299,6.6407428,0,30.233366,1.5507339,0,158.78867,0,0,6.76897,72.033905,0,1.5507339,6.37115,31.291433,158.78867,5.6876111,6.6407428,77.230003,0.8095454,247.71364,322.77496,1.886,5.3918319,-137.77435,-814.86078,-47.05743,-10.07621,10.07621,-0.88441002,36.683201,5.9054976,-2.7898989,32.385059,0.028514368,-7.3415127,1.0441524,2.6712472,1.1492498,-5.3512735,35.174961,6.6052132,-139.29613,-805.38623,95.08252,-9.9052095,9.9052095,-1.68686,1.1207319,2807.2131,3.2776847,5.1615357,-127.38546,-789.84869,-45.690681,-10.16076,10.16076,-1.05853,458.60434,237.35164,221.2527,364.44543,94.15889,317.57651,296.47861,16.098944,21.097881,0.51755208,0.48244789,0.79468381,0.20531617,0.69248474,0.6464802,262.47003,1.1180147,0.10175337,2.9549818,1.7216445,0.94260389,233.71875
mol1635,Clc1ccc(OCOC2CCC3(C)C(=CCC4C5CCC(C(C)CCCC(C)C)C5(C)CCC43)C2)cc1,144.5,22,0.5,1,11,4.1073623,10.076173,4984,67,6,88,104.16255,1.1836654,51,14,0.15217391,6,92,1,14,0.15217391,85,0,24.863874,22.913485,15.777137,14.193013,0,527.23297,37,0,0,34,1,0,0,0,2,0,0,41,26.208532,23.794317,17.70318,15.309334,0,0.32703882,6.3575521,204,1.1378847,2.0395043,-2.0395043,0.075671643,0.17166081,187.93135,47.486538,0,21.201273,0,0,0,118.63012,163.88771,0,0,0,0,5.0075121,0.99079746,0.52839887,0.0092025409,0.0092025409,0.4716011,0,539.13702,287.52536,5.0075121,5.0075121,256.61914,0,2.0409999,-2.043,2.0409999,-2.043,0.075453207,0.1713167,0.99079746,0.52839887,0.0092025409,0.0092025409,0.4716011,0,539.13702,287.52536,5.0075121,5.0075121,256.61914,0,0.075453207,0.1713167,28.525877,11.851653,5.8979592,27.171852,11.273434,5.6046095,8.2789211,97.63044,60.005558,15.535506,1,0,0,0,34,2.503756,0,0,0,486.30661,10.962276,0,10.1292,10.999887,0,17.468536,22.984112,26.464777,3.185575,0,91.71653,207.55246,211.02214,15.5206,10.999887,10.999887,26.464777,14.897653,3.5006065,295.76837,22.984112,205.77872,18.459999,0.66850084,544.14453,788.67963,10.159,2.0998964,-263.33234,-2636.4204,-130.30675,-9.0569696,9.0569696,0.11608,128.47385,35.354973,-2.5423613,73.950279,0.0061280611,-1.6088496,0.85965747,14.402742,0.2071507,3.9000671,76.492645,2.0742433,-263.18457,-2600.8647,-57.638748,-9.1546698,9.1546698,-0.20730001,0.33923641,23780.889,6.716032,2.2010739,-248.0939,-2611.3381,-118.97571,-8.9947701,8.9947701,0.0605,894.94659,626.79803,268.14856,882.02118,12.925436,1279.2948,547.82751,358.64944,731.46722,0.70037478,0.29962522,0.98555732,0.01444269,1.4294649,0.61213434,593.80463,0.92710495,0.047372174,6.1296806,1.5760452,1.3341342,568.6875
mol1636,O=[N+]([O-])c1cc(OC)c(OC)cc1C(=O)c1ccc(cc1)c1ccccc1,144.5,14,0.5,1,7,3.5403583,9.2100677,1924,45,18,44,66.879814,1.5199958,17,8,0.17391305,18,46,2,8,0.17391305,26,0,14.839308,12.350853,8.1543751,6.1367512,0,363.36899,27,0,0,21,0,0,0,1,5,0,0,29,19.38854,14.396976,13.045244,8.7491493,0,0.40063059,5.8579812,138,1.5933591,2.04054,-2.04054,0.13942364,0.16922756,64.458755,76.539597,19.125578,8.458519,0,6.6995511,0,16.671984,110.29414,0,0,0,47.497971,5.0075121,0.83310944,0.50590491,0.14800549,0.16689058,0.49409506,0.018885083,295.54858,179.4716,52.505482,59.205032,175.282,6.6995511,2.04,-2.0380001,2.04,-2.0380001,0.13921569,0.16928361,0.83310944,0.50590491,0.14800549,0.16689058,0.49409506,0.018885083,295.54858,179.4716,52.505482,59.205032,175.282,6.6995511,0.13921569,0.16928361,21.702734,10.15625,5.1358023,15.135182,6.9762168,3.4880543,3.910604,53.405479,24.63052,10.126798,1,0,0,0,18,13.566921,0,0,0,258.07248,71.013672,0,4.5100002,21.999775,12.773228,0,50.935009,30.233366,70.767738,0,200.44618,0,13.243604,10.15109,30.947832,21.999775,50.935009,16.858006,9.1278973,194.07503,5.6876111,70.767738,81.349998,0.75937778,354.7536,478.50888,5.0497398,6.910193,-204.94763,-1458.9579,-13.83812,-9.3891296,9.3891296,-1.18397,109.73303,12.245934,-3.5729225,57.539597,0.17059305,-6.3829126,1.3881081,5.607182,0.47751898,32.78162,61.112518,6.6086574,-205.42767,-1444.9769,-14.25812,-9.3478899,9.3478899,-1.28256,1.319456,7238.7896,4.4633303,6.796205,-189.74352,-1431.0531,-31.383129,-9.4979095,9.4979095,-1.24448,620.4057,364.28357,256.12216,501.48538,118.92035,743.13849,521.97693,108.16141,221.16151,0.58716989,0.41283008,0.80831844,0.19168158,1.1978266,0.84134775,377.3494,1.065989,0.075711414,4.3899102,1.812327,1.2079148,340.875
mol1637,O=C(C=Cc1oc(cc1)c1ccccc1OC)c1ccc(OC)c(OC)c1,144.5,15,0.46666667,0.875,8,3.7158062,9.1824226,2135,41,17,47,64.909981,1.3810633,20,10,0.20408164,17,49,2,11,0.22448979,30,0,15.392095,13.350853,8.3362408,5.8867512,1,364.397,27,0,0,22,0,0,0,0,5,0,0,29,19.225405,15.396976,13.155728,8.4158163,0,0.40063059,5.8579812,136,1.4164839,2.1330519,-2.1330519,0.087318718,0.21347144,79.410049,93.766243,33.834076,8.458519,0,0,0,110.29414,24.509808,0,0,0,13.566921,10.015024,0.93692219,0.4236562,0.063077822,0.063077822,0.57634383,0,350.27283,158.38589,23.581945,23.581945,215.46889,0,2.135,-2.131,2.135,-2.131,0.087119438,0.21351478,0.93692219,0.4236562,0.063077822,0.063077822,0.57634383,0,350.27283,158.38589,23.581945,23.581945,215.46889,0,0.087119438,0.21351478,21.702734,10.683761,5.5384617,15.468257,7.5073409,3.8508444,4.3009434,56.065861,30.486139,10.389736,1,0,0,0,16,13.566921,0,0,0,285.2858,60.76614,0,4.8685002,32.999664,5.6876111,0,0,32.496613,115.65895,0,185.06624,17.643185,15.730285,10.36065,33.369564,32.999664,0,24.364679,8.6343956,176.43184,23.330795,106.1516,57.900002,0.72827137,373.85477,500.3588,4.27174,4.4587488,-203.39082,-1409.3094,-64.886749,-8.4783897,8.4783897,-0.78226,98.488686,21.617825,2.921742,57.985462,0.098099187,-4.1989675,1.4937751,4.7037759,0.2392945,12.589746,55.063721,4.3853416,-203.96455,-1397.6772,-90.773651,-8.4772596,8.4772596,-0.62278998,1.4051983,10554.403,5.3818235,3.8998783,-189.92003,-1386.8177,-76.264183,-8.5986795,8.5986795,-0.81513,672.88019,459.60474,213.27545,628.25336,44.62682,981.25616,454.48999,246.32928,526.76611,0.68304098,0.31695902,0.93367791,0.066322088,1.4582925,0.67543972,400.84506,1.0114237,0.016429119,5.5628638,1.8203837,0.71302634,360.28125
mol1645,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[N+]C(c1ccccc1)=C([N+])c1ccccc1,145,9,0.55555558,1.25,4,2.7336755,9.3105812,1264,72,24,70,131.42792,1.8775417,22,12,0.16901408,24,71,7,13,0.18309858,40,0,23.973806,14.082904,12.567619,7.8807683,0,670.50397,48,0,0,26,0,0,0,8,14,0,0,49,36.291801,16.827698,22.469917,11.232313,2,0.25379547,6.6147099,234,1.1646383e-08,7.0071249,-5.0071249,0.050086323,0.069779977,4.4170794,132.90323,0,13.399102,37.565384,13.399102,78.512283,49.019615,73.529427,0,0,0,203.58629,17.745949,0.43787584,0.55102342,0.35465509,0.56212413,0.44897661,0.20746908,273.26843,343.88129,221.33224,350.80902,280.19617,129.47678,7.0100002,-5.0040002,7.0100002,-5.0040002,0.050071325,0.069744207,0.43787584,0.55102342,0.35465509,0.56212413,0.44897661,0.20746908,273.26843,343.88129,221.33224,350.80902,280.19617,129.47678,0.050071325,0.069744207,44.161598,21.507786,13.494898,30.660728,14.807807,9.2372208,9.4587116,80.457443,28.946554,15.557603,2,0,2,2,22,0,0,35.484978,35.484978,249.90421,274.09973,27.133842,3.2298,116.56483,42.513699,0,305.61005,6.37115,0,0,252.51808,0,27.027342,16.161421,42.513699,50.770454,371.40442,16.858006,22.05398,247.00458,0,0,370.66,0.90351212,624.07745,742.10846,6.3940001,106.53399,-422.12173,-3303.689,459.79544,-12.9436,12.9436,-8.5078497,161.46176,22.452181,-4.2625566,96.026459,0.085451126,-232.37877,4.8526688,9.3110733,14.248587,28.733929,100.28902,105.93636,-423.21545,-3288.1382,548.20862,-12.87711,12.87711,-8.7000303,23.33799,55718.934,9.1159248,106.24886,-381.28851,-3240.1841,375.47119,-13.00847,13.00847,-9.0432301,1083.3492,506.41946,576.92981,437.62744,645.7218,3550.0002,2886.9568,70.510353,663.04358,0.46745723,0.53254277,0.40395784,0.59604216,3.2768753,2.664844,642.0072,1.237806,0.015295926,9.2495337,1.9010555,1.1439518,541.6875
mol1646,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N(=Cc1ccccc1)c1cc2NC(Cc2cc1C=Cc1ccccc1)c1ccccc1,145,14,0.71428573,2.5,4,3.5819824,9.9380455,3285,70,30,74,120.33156,1.6261021,27,9,0.11538462,30,78,5,11,0.14102565,43,0,24.671721,19.486162,14.301641,11.291287,0,629.62897,47,0,0,35,0,0,0,5,7,0,0,51,33.337925,23.19166,22.689581,15.923384,0,0.26991972,6.6724253,242,1.0701291e-08,3.5827765,-3.5827765,0.087554835,0.097521305,37.330738,141.39734,8.6190128,0,18.782692,6.6995511,13.399102,42.04528,208.33337,0,0,0,107.61261,7.7675405,0.73941755,0.61784911,0.19490311,0.26058248,0.38215086,0.065679364,437.72574,365.75879,115.38015,154.26149,226.22844,38.881344,3.5810001,-3.5799999,3.5810001,-3.5799999,0.087685004,0.097486034,0.73941755,0.61784911,0.19490311,0.26058248,0.38215086,0.065679364,437.72574,365.75879,115.38015,154.26149,226.22844,38.881344,0.087685004,0.097486034,38.236065,19.010204,10.994568,26.209328,12.915381,7.4226155,7.2022009,90.717407,35.264587,17.348598,2,0,0,2,32,5.6825762,0,0,5.6825762,397.91275,143.74942,13.566921,8.52917,25.385227,39.267601,17.214357,152.80502,15.927875,35.653934,0,335.22049,39.268337,19.027166,18.019871,21.256849,42.170757,152.80502,25.153271,31.794489,354.0889,35.286369,17.214357,182.08,0.77638334,591.98724,810.97699,9.2110004,0.6167382,-351.9975,-3351.9185,153.60722,-8.2280197,8.2280197,-2.4592199,143.09402,25.150061,-17.983946,79.258835,0.11543728,-5.5764918,2.5333853,9.6727495,5.0430937,26.363554,97.242783,0.86137098,-352.65189,-3297.1567,172.48666,-8.4250898,8.4250898,-2.57742,0.47039354,21601.322,5.8573046,1.11411,-321.68909,-3298.0522,94.317223,-8.3242102,8.3242102,-2.4493301,888.84045,453.96704,434.87344,670.633,218.2075,1625.656,1556.8469,19.093605,68.809074,0.51074076,0.48925927,0.75450319,0.24549681,1.8289626,1.7515482,646.58093,1.0941744,0.059717547,5.3035359,2.5673754,1.2960343,575.4375
mol1647,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(OCC)C1(C)c2ccccc2N=C1C,145,8,0.5,1,4,2.6233783,8.7377911,803,53,12,50,89.894211,1.7978842,18,10,0.19607843,12,51,5,10,0.19607843,34,0,17.173264,11.671208,9.0731668,5.9391575,1,446.37198,32,0,0,19,0,0,0,4,9,0,0,33,24.214813,13.068549,14.94352,7.5999722,0,0.3448742,6.044394,162,1.056469e-08,3.0525255,-3.0525255,0.10276389,0.11446163,45.088024,92.367844,0,0,18.782692,21.408051,13.399102,70.706474,36.764713,0,0,0,121.04264,10.271297,0.56982195,0.55553281,0.30550143,0.43017802,0.44446722,0.12467659,244.92706,238.78513,131.31393,184.90378,191.04572,53.589844,3.052,-3.0510001,3.052,-3.0510001,0.10288335,0.11438873,0.56982195,0.55553281,0.30550143,0.43017802,0.44446722,0.12467659,244.92706,238.78513,131.31393,184.90378,191.04572,53.589844,0.10288335,0.11438873,28.23875,12.109375,6.3720703,20.482376,8.6854477,4.5343375,5.5593314,57.060272,27.639727,10.691653,3,0,0,1,15,19.249496,0,0,0,219.42743,160.96167,13.566921,3.7302001,25.385227,31.75906,34.862103,173.73128,3.185575,16.78553,0,105.85911,0,116.24847,11.1266,56.118954,42.170757,152.80502,8.4290028,11.02699,105.85911,31.428471,99.978043,196.35001,0.86444467,429.83084,516.36853,4.0900002,0.9788059,-276.69925,-2067.4778,-31.817329,-9.2891598,9.2891598,-2.46492,77.63781,23.235924,-16.68618,36.251892,0.10709274,-9.9304504,1.0114634,5.575593,6.9642253,11.455848,52.938072,1.4663383,-277.5206,-2044.0052,-13.31507,-9.2725096,9.2725096,-2.56669,0.38592529,10536.521,4.8584771,1.4171866,-252.0031,-2028.2427,-87.886208,-9.4749002,9.4749002,-2.47949,682.20227,340.94696,341.25531,395.82144,286.38083,1040.5701,1041.1699,0.30835816,0.59985381,0.49977401,0.50022602,0.58021122,0.41978875,1.5253103,1.5261896,444.54071,1.1835201,0.077977337,4.5364857,1.7602497,1.2667874,377.15625
mol1648,Sc1[nH0][nH0]c([nH0]1N=Cc1cc(OC)ccc1OC)C(F)(F)F,145,10,0.5,1,5,3.187794,8.6364193,1079,33,11,33,70.636818,2.1405096,11,8,0.23529412,11,34,1,9,0.2647059,22,0,12.390286,7.309401,6.2918472,2.2767091,1,332.306,22,0,0,12,0,3,0,4,2,0,1,23,16.328062,8.2151785,10.362721,3.16325,0,0.4530769,5.523562,112,1.9470356,1.9612949,-1.9612949,0.23155758,0.1773783,52.203854,76.316818,7.7810974,0,13.166624,11.190562,9.0455017,36.764713,0,45.205067,45.146946,0,0,5.0075121,0.8727417,0.43774578,0.016590577,0.12725829,0.56225419,0.11066771,263.41849,132.12424,5.0075121,38.410202,169.70445,33.402691,1.961,-1.961,1.961,-1.961,0.23151453,0.17746048,0.8727417,0.43774578,0.016590577,0.12725829,0.56225419,0.11066771,263.41849,132.12424,5.0075121,38.410202,169.70445,33.402691,0.23151453,0.17746048,18.340265,7.7134986,4.5211182,14.676631,6.102623,3.5474205,4.0711794,39.029724,25.046276,7.6686811,3,0,0,0,12,28.263119,0,0,0,217.40631,46.281738,0,2.5685,21.999775,35.102585,17.214357,0,5.513495,134.23093,7.7595162,52.929554,0,55.367195,7.4931998,0,118.64571,8.4525948,16.000351,0,52.929554,0,134.0892,100.33,0.9275707,301.8287,358.25409,3.3857601,9.5655012,-208.26617,-1229.9139,-75.636726,-9.0737104,9.0737104,-1.19426,66.114464,17.326057,3.310452,37.749966,0.12170407,-6.6769996,1.3701118,2.3962731,0.3163172,7.1503496,34.43951,9.558835,-209.36757,-1228.2745,-120.40216,-9.0517998,9.0517998,-1.26167,1.1128408,4541.4619,3.6968238,9.3792086,-187.85257,-1187.1964,-101.55963,-9.2264099,9.2264099,-1.47284,533.70959,290.3562,243.35342,499.79593,33.913681,569.38849,477.21606,47.002777,92.172447,0.54403406,0.45596597,0.93645668,0.06354332,1.0668508,0.89414924,307.9877,1.258288,0.091874242,3.230536,2.2012391,0.97920018,264.09375
mol1650,O=C(Cc1ccc(N)cc1)c1ccc(N)cc1,145,11,0.45454547,0.83333331,6,3.1552939,7.8396015,572,22,12,31,44.974148,1.450779,14,5,0.15625,12,32,1,5,0.15625,19,0,9.3888578,7.8259091,5.3813157,4.5998411,0,226.27899,17,0,0,14,0,0,0,2,1,0,0,18,12.250712,9.2507124,8.1478672,6.4158163,0,0.54234898,5.1699252,84,1.7222288,1.3236008,-1.3236008,0.12649682,0.228358,32.839725,34.123089,34.476051,8.458519,0,0,0,75.737961,24.509808,0,0,0,13.566921,13.302238,0.88663489,0.53632593,0.11336514,0.11336514,0.46367404,0,210.14516,127.11693,26.86916,26.86916,109.89738,0,1.321,-1.324,1.321,-1.324,0.12641938,0.22809668,0.88663489,0.53632593,0.11336514,0.11336514,0.46367404,0,210.14516,127.11693,26.86916,26.86916,109.89738,0,0.12641938,0.22809668,13.432098,6.25,4,9.3428564,4.2385535,2.6580963,2.3294234,36.9771,14.942898,6.8337893,1,0,0,2,11,13.566921,0,0,35.484978,146.69353,21.857622,0,2.27637,65.794373,5.6876111,0,0,30.233366,18.868406,0,141.14548,0,5.513495,6.9743299,23.862217,0,0,6.37115,5.513495,225.80826,5.6876111,0,69.110001,0.70006931,237.01431,323.22369,2.165,2.7275891,-117.91634,-694.88245,9.7457399,-8.3296499,8.3296499,-0.12529001,65.322411,10.367332,-0.65794611,35.8209,0.0042371228,-2.1727409,0.60767263,3.3658855,0.17267893,15.156384,36.478844,2.3799624,-118.11291,-690.13373,16.158279,-8.6630001,8.6630001,-0.41121,0.53599137,3267.8528,3.8002234,3.5876017,-108.07272,-677.70233,8.1029596,-8.4525099,8.4525099,-0.30845001,465.80807,296.00903,169.79904,421.59229,44.215767,391.02792,224.81393,126.20998,166.21399,0.63547421,0.36452577,0.90507728,0.094922721,0.83946145,0.4826321,265.52386,0.96468532,0.057383522,3.9693007,1.059659,0.95084035,234.5625
mol1651,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1c[nH0]ccc1,145,14,0.5,1,7,3.5267775,9.9094143,3114,78,6,39,69.731209,1.7879797,5,10,0.25641027,6,39,1,10,0.25641027,32,0,15.090259,7.309401,7.677237,3.2440169,0,540.17297,34,0,0,14,0,17,0,2,1,0,0,34,27.397341,7.9831276,14.749019,3.8551717,0,0.32275695,6.0874629,188,3.4668634,4.0916324,-4.0916324,0.11250684,0.078145064,16.745916,40.507011,0,8.6190128,0,0,37.627407,24.509808,0,0,202.44681,0,19.249496,0.13689101,0.83703005,0.70415431,0.055414639,0.16296996,0.29584569,0.10755532,292.82855,246.343,19.386389,57.013794,103.49934,37.627407,4.0910001,-4.0929999,4.0910001,-4.0929999,0.11244194,0.078182265,0.83703005,0.70415431,0.055414639,0.16296996,0.29584569,0.10755532,292.82855,246.343,19.386389,57.013794,103.49934,37.627407,0.11244194,0.078182265,32.029411,9.3866663,4.8382869,26.297535,7.6583633,3.9299617,5.9234138,40.444965,28.855036,7.0856895,2,0,0,1,29,19.249496,0,0,5.6825762,299.34067,19.649082,0,6.0295,0,60.583092,23.862217,0,0,0,0,69.71508,0,257.07867,7.3550701,23.862217,271.10745,20.528027,0,20.767498,69.71508,5.2587838,0,41.990002,1.3157586,349.84235,410.54111,7.7262001,1.8638278,-470.20831,-3189.0671,-776.64557,-9.6675596,9.6675596,-1.18878,64.026749,12.397505,8.6417885,33.795547,0.017318649,-0.76669073,0.89988065,2.8698263,1.2292356,14.04667,25.153759,3.4054241,-465.99707,-3105.4077,-729.93225,-9.9016199,9.9016199,-1.82258,0.23827115,8660.7949,4.0041695,1.9981639,-426.79306,-3073.7927,-825.73828,-9.6896696,9.6896696,-1.55976,560.77606,150.70865,410.06741,513.24921,47.526875,616.54907,1678.406,259.35876,1061.8568,0.26875013,0.73124987,0.91524804,0.084751964,1.0994568,2.9930058,352.98477,1.7758808,0.04583041,3.9136996,1.8013483,0.83784634,304.17188
mol1652,BrC(c1cccc(c1)C(Br)C(Br)C(=O)OC)C(Br)C(=O)OC,145,12,0.5,1,6,3.3126912,8.6263542,1107,35,6,36,63.511364,1.7642045,14,10,0.27777779,6,36,2,10,0.27777779,28,0,18.107639,8.6188021,9.8113012,3.6427345,1,565.87799,22,0,4,14,0,0,0,0,4,0,0,22,16.861443,9.4472294,10.327805,4.6329932,0,0.43949699,5.4594316,104,2.6445322,1.7704985,-1.7704985,0.15643629,0.17941634,58.526085,51.184631,0,0,0,29.416998,0,4.4170794,223.51901,0,0,0,27.133842,5.0075121,0.84579772,0.65148818,0.080513373,0.1542023,0.34851182,0.073688924,337.64682,260.07745,32.141354,61.558353,139.12772,29.416998,1.77,-1.77,1.77,-1.77,0.15649718,0.17966102,0.84579772,0.65148818,0.080513373,0.1542023,0.34851182,0.073688924,337.64682,260.07745,32.141354,61.558353,139.12772,29.416998,0.15649718,0.17966102,20.045454,9.333333,5.2631578,25.356153,11.937904,6.7860546,13.75906,49.383102,26.212898,9.8757448,2,0,0,0,16,27.133842,0,0,0,322.47614,34.424511,0,4.6226001,0,15.490929,78.284859,0,6.37115,70.767738,0,70.572739,8.5606508,183.81638,9.9462004,69.724205,0,0,23.492453,0,70.572739,15.490929,254.58411,52.599998,1.2197381,399.20517,463.93402,5.349,1.8395505,-202.95497,-1288.1238,-122.07344,-9.9439697,9.9439697,-0.47183001,59.796093,15.384928,-0.9310258,34.887081,0.20178033,-1.916275,0.9356488,3.1767519,0.55751938,5.2099004,35.818108,2.1866088,-202.39832,-1282.6385,-119.62037,-9.9597902,9.9597902,-0.74195999,0.2238299,7709.0962,3.6909683,1.5679866,-193.5685,-1290.8168,-131.17004,-10.02945,10.02945,-1.11735,578.74524,236.86531,341.87991,513.23859,65.506607,419.25159,605.12744,105.0146,185.87584,0.40927389,0.59072608,0.88681269,0.11318729,0.72441483,1.0455852,387.38934,1.5706562,0.16900235,3.0033603,1.7883435,1.2346783,360.28125
mol1653,O=C(NC1CCCCC1)c1ccccc1,145,9,0.44444445,0.80000001,5,2.9336774,7.487884,394,18,6,32,42.407413,1.3252317,17,3,0.090909094,6,33,1,3,0.090909094,26,0,8.9078836,7.9996357,5.7199793,4.97718,0,203.28499,15,0,0,13,0,0,0,1,1,0,0,16,10.510225,8.8031187,7.3601732,5.9663267,0,0.59002918,5,72,1.7259237,1.1200463,-1.1200463,0.22521305,0.31184334,48.008362,25.592316,0,8.6190128,0,12.949531,0,41.912434,62.868652,0,0,0,13.566921,0.13689101,0.87525004,0.55456406,0.064140171,0.12474996,0.44543594,0.060609788,187.00078,118.4849,13.703812,26.653343,95.16922,12.949531,1.122,-1.12,1.122,-1.12,0.22459893,0.31160715,0.87525004,0.55456406,0.064140171,0.12474996,0.44543594,0.060609788,187.00078,118.4849,13.703812,26.653343,95.16922,12.949531,0.22459893,0.31160715,11.484375,5.915,3.5,9.076623,4.5893908,2.674763,2.7770779,36.117481,20.202518,6.2205272,1,0,0,1,12,13.566921,0,0,5.6825762,166.99304,12.949531,0,2.7491,18.01075,5.2587838,3.9819686,0,27.047791,0,0,88.215919,94.342026,0,6.0781202,23.862217,0,18.01075,7.1675434,0,182.55795,5.2587838,0,29.1,0.66992575,213.65411,303.44406,3.184,3.0582879,-105.22669,-642.54785,-34.899609,-9.7789497,9.7789497,-0.16143,27.517895,5.4744477,-0.21946058,27.89776,0.00043569732,-1.3432938,0.82821077,2.7511415,0.95713782,-9.4341011,28.11722,2.9814031,-105.48702,-636.67023,-23.502131,-9.6640196,9.6640196,-0.32692,0.43512774,2156.0161,3.2566669,2.9768074,-97.950089,-630.0127,-31.61408,-9.4669199,9.4669199,-0.28839001,434.53543,299.85324,134.68219,409.98721,24.548214,336.43533,150.84406,165.17104,185.59126,0.69005471,0.30994526,0.94350702,0.056493007,0.77424145,0.34713867,246.3031,0.90745902,0.090081364,3.3463652,1.1520334,1.0043633,224.01562
mol1654,O=C(O)CCCNC(=O)CCCCC(=O)NCCCC(=O)O,145,17,0.47058824,0.8888889,9,3.9061418,8.5528822,1551,21,0,46,73.232002,1.5920001,24,17,0.37777779,0,45,4,17,0.37777779,41,0,12.598488,9.0710678,7.3850307,4.9142137,0,316.354,22,0,0,14,0,0,0,2,6,0,0,21,16.794682,9.3804693,10.413591,5.1329932,0,0.42561889,5.3923173,90,3.3571677,2.5925965,-2.5925965,0.10014874,0.13728842,146.49762,0,0,17.238026,46.547409,29.416998,0,34.805252,0,0,0,0,54.267685,15.808863,0.57617921,0.30437413,0.20336691,0.42382079,0.6956259,0.22045387,198.54091,104.8818,70.076546,146.04095,239.70006,75.964409,2.598,-2.592,2.598,-2.592,0.10007698,0.13734567,0.57617921,0.30437413,0.20336691,0.42382079,0.6956259,0.22045387,198.54091,104.8818,70.076546,146.04095,239.70006,75.964409,0.10007698,0.13734567,22,14.583333,17.233561,18.490776,12.1495,14.265832,10.211531,47.655033,31.388968,8.0816698,6,0,0,6,10,27.133842,0,0,11.365152,167.06697,55.316059,54.267685,0.50880003,36.0215,26.008495,95.448868,87.649612,0,0,0,0,150.94725,0,7.8227,95.448868,0,86.791954,0,0,150.94725,62.887653,0,132.8,0.77114648,344.58185,410.23853,-0.32600001,1.4371043,-193.51617,-1174.0419,-299.40875,-10.18074,10.18074,0.89905,3.4577081,4.2456837,-5.7572746,14.750326,0.017057924,-13.218955,0.17052844,1.6073712,0.57936949,-17.33326,20.507601,1.8478488,-194.28209,-1157.3676,-274.23972,-10.48321,10.48321,0.81237,0.42017257,11214.091,5.9538155,1.5471901,-178.5847,-1150.9675,-293.46964,-9.76472,9.76472,0.89371002,626.30408,446.80716,179.49692,359.89822,266.40585,1160.8051,465.25598,267.31024,695.54901,0.71340293,0.28659707,0.57463819,0.42536184,1.8534209,0.7428596,368.42316,1.0443957,0.027033677,5.560823,1.0941809,0.9143061,302.90625
mol1655,O=C(OC)CCC(N1CC=CC1)COC,145,8,0.5,1,4,2.888957,7.5089455,403,16,0,34,49.454479,1.4545435,19,9,0.2647059,0,34,2,9,0.2647059,32,0,9.4395428,7.7675848,5.2239542,2.8198798,1,213.27699,15,0,0,11,0,0,0,1,3,0,0,15,11.096012,8.1044483,7.2743869,3.2247448,0,0.56650949,4.9068904,66,2.2904344,1.4267054,-1.4267054,0.18361001,0.26735166,126.61572,57.605152,0,0,0,14.708499,0,8.701313,24.509808,0,0,0,13.566921,5.0075121,0.86724788,0.20655155,0.074085869,0.13275211,0.79344845,0.058666229,217.43199,51.785553,18.574432,33.282932,198.92937,14.708499,1.4299999,-1.427,1.4299999,-1.427,0.18321678,0.2669937,0.86724788,0.20655155,0.074085869,0.13275211,0.79344845,0.058666229,217.43199,51.785553,18.574432,33.282932,198.92937,14.708499,0.18321678,0.2669937,13.066667,7.3024693,4.5714288,11.592663,6.4194088,3.9885287,4.9612026,35.535069,27.540934,5.9101033,3,0,0,0,10,16.070677,0,0,0,203.90787,17.212255,0,0.82639998,0,10.869778,49.84396,57.805416,0,70.767738,0,35.286369,37.736813,0,5.7627001,45.861992,3.1243138,0,3.9819686,0,73.023178,65.55088,70.767738,38.77,0.70336509,250.71492,303.22375,0.79699999,3.1604643,-123.07041,-742.612,-110.15423,-8.9334097,8.9334097,1.01838,27.624342,16.181787,-0.44553661,15.425391,0.0041722478,-2.8426728,0.53737867,2.0556078,0.21309094,-6.5799937,15.870928,3.0930619,-123.5619,-734.43829,-102.0498,-9.5253401,9.5253401,0.73878002,0.52669954,1957.3041,3.0294037,3.125016,-114.46346,-728.3371,-114.0298,-8.8689003,8.8689003,0.86508,461.58945,381.90744,79.682014,419.97006,41.61937,546.12762,113.70624,302.2254,432.42139,0.8273747,0.1726253,0.90983468,0.090165339,1.1831459,0.2463363,265.73523,0.96111304,0.194425,2.5491967,1.9252416,1.1240339,221.90625
mol1657,Clc1cc([N+](=O)[O-])ccc1c1ccc([N+](=O)[O-])cc1,145,11,0.45454547,0.83333331,6,3.2128141,8.1676111,750,29,12,26,49.540398,1.9053999,7,3,0.11111111,12,27,2,3,0.11111111,13,0,10.202765,6.5414519,5.5538583,3.809401,0,278.651,19,0,0,12,1,0,0,2,4,0,0,20,13.991199,7.8364987,8.9860706,5.432653,0,0.5023343,5.321928,96,1.8483942,1.2734737,-1.2734737,0.21402177,0.20285428,51.228157,42.433517,0,0,0,13.399102,0,38.973251,29.581947,0,0,0,67.862099,0,0.66624838,0.56028575,0.27871954,0.33375162,0.43971425,0.055032071,162.21687,136.4173,67.862099,81.2612,107.06078,13.399102,1.276,-1.273,1.276,-1.273,0.21394984,0.20267086,0.66624838,0.56028575,0.27871954,0.33375162,0.43971425,0.055032071,162.21687,136.4173,67.862099,81.2612,107.06078,13.399102,0.21394984,0.20267086,15.39,6.6352043,3.7616327,11.317499,4.788713,2.6751747,2.8524344,33.375549,10.584449,6.790803,0,0,0,0,13,0,0,0,0,157.2343,81.2612,0,3.8497,0,14.171232,0,101.87002,0,0,0,133.37405,0,44.66214,7.0536799,14.171232,0,101.87002,0,15.385252,123.50229,0,39.148643,91.639999,0.90587622,243.47807,307.60382,4.3629999,0.7786777,-160.22198,-863.6731,52.776482,-10.6062,10.6062,-1.72294,59.072735,6.7217693,-3.5354166,38.892002,0.00167238,-14.988818,1.0520092,4.8570271,0.30167651,7.5482554,42.427418,1.2674499,-159.66199,-856.35187,76.132652,-10.6446,10.6446,-1.8963799,0.20893732,4070.6191,3.8220813,0.36997432,-144.79141,-840.93732,27.99128,-10.30494,10.30494,-1.73905,453.39944,210.93582,242.46361,283.4187,169.98073,269.15411,308.65619,31.527788,39.502068,0.46523178,0.53476822,0.62509716,0.37490284,0.59363574,0.68075997,258.46759,1.2186458,0.073192149,3.3459704,1.1715581,0.90522039,228.65625
mol1658,Brc1cc(NC(=O)C)ccc1[N+](=O)[O-],145,8,0.5,1,4,2.801717,7.2917805,317,18,6,21,41.832294,1.9920141,7,4,0.19047619,6,21,2,4,0.19047619,13,0,8.8679705,4.7320509,4.5128937,2.2380338,0,259.05899,14,0,1,8,0,0,0,2,3,0,0,14,10.715178,5.4307213,6.5029078,3.0436769,0,0.59167278,4.8073549,66,2.4110172,1.2089486,-1.2089486,0.23578177,0.26992577,50.498291,19.076401,0,8.6190128,12.949531,6.6995511,0,68.134659,0,0,0,0,47.497971,0.13689101,0.68501842,0.5419609,0.2229968,0.31498158,0.4580391,0.091984786,146.32835,115.76952,47.634861,67.283943,97.842789,19.649082,1.209,-1.2079999,1.209,-1.2079999,0.235732,0.26986754,0.68501842,0.5419609,0.2229968,0.31498158,0.4580391,0.091984786,146.32835,115.76952,47.634861,67.283943,97.842789,19.649082,0.235732,0.26986754,12.071428,5.1855955,3.5918367,10.411825,4.4177618,3.0311553,3.2854974,26.403551,11.816449,5.342875,1,0,0,1,7,13.566921,0,0,5.6825762,126.73902,60.279682,0,2.3889999,0,30.35515,23.862217,50.935009,0,0,0,55.984657,0,84.793602,5.5824099,30.947832,0,50.935009,0,26.57935,52.929554,5.2587838,79.280106,74.919998,1.0442398,213.6123,248.08383,1.965,7.653995,-123.39496,-587.63934,-0.61440998,-9.7127895,9.7127895,-0.88529003,36.535885,6.2566681,-4.7700849,19.408155,0.017947299,-7.9335065,0.71026582,1.6339766,0.12295866,8.508872,24.178242,7.4182682,-123.42513,-584.89423,7.2917099,-9.7067499,9.7067499,-1.03216,1.4051445,2396.9326,3.0417852,7.4699206,-113.25154,-571.69672,-16.055441,-9.6046104,9.6046104,-1.0184799,402.33215,186.11617,216.21599,281.29559,121.03655,225.01443,261.1889,30.099825,36.174473,0.46259332,0.53740668,0.6991626,0.3008374,0.55927533,0.64918727,217.99863,1.3585526,0.022030244,2.900403,1.2960497,0.4304949,190.6875
mol1660,OC(c1ccccc1)C(NCC(OC)OC)c1ccccc1,145,10,0.5,1,5,3.1503742,8.6552954,1075,31,12,45,63.277927,1.4061762,23,11,0.23913044,12,46,0,11,0.23913044,34,0,12.976371,11.21266,7.3286276,5.1402993,0,301.38599,22,0,0,18,0,0,0,1,3,0,0,23,15.786246,12.664926,10.75755,7.0412416,0,0.4530769,5.523562,104,1.959139,2.0344019,-2.0344019,0.10337846,0.18938716,71.718414,89.093224,8.6190128,11.154908,10.324173,0,0,4.4170794,122.54904,0,0,0,0,12.911943,0.92975521,0.42286342,0.03903392,0.070244782,0.57713658,0.031210864,307.55167,139.87807,12.911943,23.236116,190.90973,10.324173,2.0309999,-2.0320001,2.0309999,-2.0320001,0.10339734,0.1894685,0.92975521,0.42286342,0.03903392,0.070244782,0.57713658,0.031210864,307.55167,139.87807,12.911943,23.236116,190.90973,10.324173,0.10339734,0.1894685,18.340265,9.9881096,5.5514975,14.602181,7.859992,4.3317647,5.2169557,50.52224,29.635761,8.8828297,4,0,0,2,18,5.0075121,0,0,0,283.98495,0,19.249496,2.8608,43.395977,0,30.526278,18.439579,6.37115,70.767738,0,176.43184,10.450618,0,8.6615496,21.999775,25.385227,18.01075,25.34827,0,176.43184,18.439579,70.767738,50.720001,0.6903798,330.78778,436.55099,3.0569999,1.3781658,-164.31277,-1197.3341,-84.04174,-9.3399696,9.3399696,0.26811001,68.410828,7.340735,3.1842253,47.710777,0.00080754375,-2.8596904,0.24773914,6.4760437,0.8325119,6.6347218,44.52655,1.4310199,-164.77135,-1184.5098,-62.281609,-9.28971,9.28971,0.063280001,0.35406139,3991.0012,3.6389778,1.4844315,-153.05655,-1176.6935,-71.765343,-9.1449099,9.1449099,0.086949997,581.62109,404.14609,177.47501,533.87512,47.745941,820.82074,360.62921,226.6711,460.19153,0.69486147,0.30513853,0.91790885,0.082091145,1.4112637,0.62004149,357.16302,0.95892137,0.1856038,2.8395271,2.534483,1.2233182,314.29688
mol1662,ON=C1C=CC2CCC1(C)C2(C)C,145.5,5,0.40000001,0.66666669,3,2.110914,7.152936,202,26,0,30,39.666103,1.3222034,17,4,0.12903225,0,31,2,5,0.16129032,29,0,8.5406914,7.6462646,4.9294252,4.5058188,0,179.263,13,0,0,11,0,0,0,1,1,0,0,14,9.6902342,7.9831276,6.0210037,4.9056487,0,0.64772749,4.8073549,74,2.3396904,0.81662953,-0.81662953,0.30200043,0.32536614,59.715405,15.230323,0,0,10.324173,0,0,29.65753,68.49794,10.885262,0,0,11.166143,0,0.89541245,0.5850144,0.054342605,0.10458757,0.4149856,0.050244961,183.98645,120.20687,11.166143,21.490316,85.269897,10.324173,0.81900001,-0.81699997,0.81900001,-0.81699997,0.30158731,0.3255814,0.89541245,0.5850144,0.054342605,0.10458757,0.4149856,0.050244961,183.98645,120.20687,11.166143,21.490316,85.269897,10.324173,0.30158731,0.3255814,9.5510206,2.7448015,1.0380623,8.3064671,2.3570638,0.88188547,1.5060673,32.597481,18.584518,5.2333007,2,0,0,1,10,10.885262,0,0,0,153.66786,6.6995511,16.965525,2.8289001,0,2.7567475,25.604103,0,4.4107962,19.399862,0,35.286369,37.736813,99.978043,5.3815799,0,19.399862,30.014898,0,0,73.023178,2.7567475,99.978043,32.59,0.67451143,205.47678,265.76718,2.3599999,3.0209172,-93.872643,-594.06799,89.146049,-6.63976,6.63976,-1.26895,306.47232,179.45155,0.24758439,72.427666,0.12931059,-2.9071293,-0.41902831,47.696213,0.074466556,7.5684204,72.103722,2.0504627,-94.168007,-587.47504,96.445641,-6.9514298,6.9514298,-1.789,0.17754212,971.77136,2.3282881,4.0136333,-87.434578,-581.16516,88.614677,-7.00664,7.00664,-1.88121,373.01981,260.62228,112.39751,320.27426,52.745525,213.44965,91.828766,148.22478,121.62088,0.69868219,0.30131781,0.85859859,0.14140141,0.57222068,0.24617666,209.94681,0.93184143,0.41807288,1.9248803,1.428107,1.2445997,192.375
mol1663,O=C1C(C(=O)OCC2(C)CCC(C)C2(C)C)C2CCC1(C)C2(C)C,145.5,10,0.5,1,5,3.1698775,8.8778992,1280,49,0,58,69.795609,1.2033726,34,11,0.18333334,0,60,2,11,0.18333334,58,0,16.492329,15.267585,9.5935888,8.6925411,1,334.5,24,0,0,21,0,0,0,0,3,0,0,26,18.129393,15.422285,10.883481,8.8205328,0,0.43739632,5.7004399,142,1.7010074,1.5633976,-1.5633976,0.17450114,0.20090911,136.49236,23.482065,0,8.458519,0,14.708499,0,34.805252,131.23375,0,0,0,27.133842,2.503756,0.88293564,0.51654512,0.078237034,0.11706438,0.48345491,0.038827349,334.47192,195.67659,29.637598,44.346096,183.14143,14.708499,1.569,-1.564,1.569,-1.564,0.17399618,0.20076726,0.88293564,0.51654512,0.078237034,0.11706438,0.48345491,0.038827349,334.47192,195.67659,29.637598,44.346096,183.14143,14.708499,0.17399618,0.20076726,18.781065,5.4972839,2.3333333,17.368616,5.0658293,2.1447163,3.6661017,62.036961,41.001038,9.507061,2,0,0,0,19,27.133842,0,0,0,297.77722,25.670774,0,4.6334,0,13.433075,58.724319,20.926258,13.232388,0,0,0,75.473625,233.2821,9.4354,58.724319,0,13.232388,0,0,75.473625,34.359333,233.2821,43.369999,0.67136371,378.81802,498.23959,4.743,6.785172,-178.46539,-1536.5078,-56.000149,-6.7131801,6.7131801,-2.2530999,312.43921,193.62474,0.72707433,67.262238,0.25568774,-3.8701165,1.5961449,32.870144,0.21351434,17.359636,66.429283,5.5789189,-178.93506,-1525.3914,63.732811,-10.02454,10.02454,0.47167999,1.2511901,4549.355,3.6878805,5.2932019,-168.6461,-1529.8035,-12.7008,-9.2792101,9.2792101,0.38918999,581.2218,401.32263,179.89917,516.89038,64.331444,629.67523,281.3623,221.42346,348.31293,0.69048107,0.30951896,0.88931686,0.11068312,1.0833647,0.48408765,383.81223,0.9317143,0.15845783,3.5375261,1.5492681,1.4081746,359.01562
mol1669,Clc1cc(NCC(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-],145.5,11,0.45454547,0.83333331,6,3.202512,8.3506088,853,29,6,30,60.503494,2.016783,10,8,0.26666668,6,30,3,8,0.26666668,21,0,11.046724,6.0689139,5.7602944,2.7153606,1,303.65799,20,0,0,10,1,0,0,3,6,0,0,20,15.284093,6.7151785,9.3622799,3.415015,0,0.4689956,5.321928,94,2.6084249,2.0142269,-2.0142269,0.14684655,0.15614183,12.796158,80.74646,13.13876,0,0,28.107601,0,31.002581,29.581947,0,0,0,81.56591,2.503756,0.59856856,0.51765156,0.30084708,0.40143141,0.48234844,0.10058432,167.2659,144.65419,84.069664,112.17727,134.78897,28.107601,2.0139999,-2.013,2.0139999,-2.013,0.1469712,0.15648286,0.59856856,0.51765156,0.30084708,0.40143141,0.48234844,0.10058432,167.2659,144.65419,84.069664,112.17727,134.78897,28.107601,0.1469712,0.15648286,18.049999,8.4444447,5.3789062,14.636271,6.76649,4.2727208,4.9518089,34.559929,17.398069,6.7167153,1,0,0,1,9,13.566921,0,0,5.6825762,145.54118,105.173,0,2.1577001,0,39.927448,34.862103,141.23586,0,0,0,38.786976,0,80.744904,7.0223498,49.033337,0,101.87002,0,29.781599,35.286369,47.111301,72.474655,129.97,0.95347816,279.44318,318.474,2.1949999,8.0708694,-187.71107,-1052.1316,-56.247131,-9.9251499,9.9251499,-1.66372,54.240696,13.24568,-6.8658538,28.071445,0.03921511,-4.25528,1.4874284,2.920404,1.6809564,8.4765215,34.937298,7.3959613,-187.38885,-1042.4742,-24.292891,-10.27623,10.27623,-1.8599499,1.2379268,4594.6841,3.8898735,7.876018,-169.06256,-1026.4713,-78.694878,-9.7573404,9.7573404,-1.71515,502.08221,226.8349,275.24731,297.02121,205.06102,456.84546,554.07288,48.412434,97.227394,0.45178834,0.54821163,0.59157878,0.40842119,0.90990174,1.1035501,281.7146,1.2716995,0.01769972,3.8433113,1.5031837,0.51131529,238.78125
mol1677,Nc1ccccc1C=Cc1cc(C=Cc2ccccc2)c(N)cc1N,146,14,0.5,1,7,3.5692391,8.9781227,1680,36,18,46,58.9828,1.2822348,21,7,0.14583333,18,48,2,9,0.1875,28,0,13.892304,12.160254,8.0801268,7.2141018,0,327.431,25,0,0,22,0,0,0,3,0,0,0,27,17.648054,14.648053,12.13103,10.398979,0,0.42433795,5.7548876,126,1.447143,1.7438595,-1.7438595,0.071070977,0.17305417,20.098654,63.980789,51.714077,0,0,0,0,45.598869,147.05885,0,0,0,0,19.953358,0.94272935,0.61024189,0.05727065,0.05727065,0.38975811,0,328.45123,212.61107,19.953358,19.953358,135.79352,0,1.743,-1.745,1.743,-1.745,0.071141712,0.1730659,0.94272935,0.61024189,0.05727065,0.05727065,0.38975811,0,328.45123,212.61107,19.953358,19.953358,135.79352,0,0.071141712,0.1730659,19.753086,9.7962961,5.7362962,13.572506,6.6163568,3.8244045,3.5920217,56.022652,20.977346,10.290879,0,0,0,3,19,0,0,0,53.22747,245.96158,20.098654,0,4.7740002,98.691559,0,0,0,12.7423,0,0,194.07503,70.572739,8.2702427,11.04192,0,0,0,12.7423,8.2702427,292.7666,70.572739,0,78.059998,0.66994232,348.4046,488.74503,5.1659999,1.9721404,-161.54712,-1181.8304,99.061241,-8.0388098,8.0388098,-0.0086200004,114.85399,14.197161,-1.0244627,54.899849,0.093969293,0.60275894,0.24155243,5.3980298,1.0330559,40.023426,55.924313,1.4377291,-161.71689,-1171.5187,106.73875,-8.3947096,8.3947096,-0.043570001,0.088384449,7323.9048,4.7294588,1.3295766,-148.10037,-1158.125,99.857162,-8.2019196,8.2019196,-0.19510999,640.19269,397.76389,242.42882,613.4856,26.707119,693.30243,423.03827,155.33507,270.26416,0.621319,0.378681,0.95828271,0.041717313,1.0829591,0.66079837,382.11829,0.94535047,0.032366507,4.4447436,2.2669764,0.79964018,346.35938
mol1678,O=C1C(C=NO)=C(C)C=CC1C(C)C,146,7,0.42857143,0.75,4,2.5860977,7.3339329,292,21,0,29,42.224342,1.4560118,15,6,0.20689656,0,29,4,7,0.24137931,25,0,8.6894264,7.3867512,4.6830492,4.0207257,0,193.246,14,0,0,11,0,0,0,1,2,0,0,14,10.715178,8.0080719,6.5745859,4.7901292,0,0.59167278,4.8073549,66,2.6417227,1.0694097,-1.0694097,0.23060654,0.27245057,49.127785,29.542074,0,8.458519,10.324173,0,0,20.956217,62.005161,10.885262,0,0,24.733065,0,0.83772218,0.54889816,0.11448783,0.16227779,0.45110184,0.047789957,180.97502,118.5797,24.733065,35.057236,97.452553,10.324173,1.0700001,-1.069,1.0700001,-1.069,0.23084112,0.27221704,0.83772218,0.54889816,0.11448783,0.16227779,0.45110184,0.047789957,180.97502,118.5797,24.733065,35.057236,97.452553,10.324173,0.23084112,0.27221704,12.071428,5.1855955,2.75,9.2745466,3.8955343,2.0304499,2.5806651,32.065895,17.356106,5.5592179,3,0,0,1,10,24.452183,0,0,0,148.976,8.458519,16.965525,2.174,0,5.6876111,66.680672,0,8.8215923,25.771011,0,35.286369,0,99.978043,5.62958,23.862217,19.399862,34.425694,6.37115,0,35.286369,5.6876111,117.1924,49.66,0.70286506,216.03226,274.94037,2.132,3.5863583,-106.71884,-609.65747,-23.171221,-9.1233597,9.1233597,-0.76740998,32.080734,5.8220201,0.23087713,23.151798,0.064593114,-4.9221101,0.41710237,2.7410572,0.12995595,-0.11583684,22.920921,3.0682034,-107.06762,-606.16473,-26.996241,-9.4935102,9.4935102,-0.71740001,0.5603196,1537.3717,2.8205526,3.363116,-98.967804,-595.33655,-19.85541,-9.31429,9.31429,-0.86840999,406.66791,273.53946,133.12843,324.4519,82.216011,292.68723,142.3143,140.41104,150.37294,0.67263597,0.327364,0.7978301,0.20216991,0.71972054,0.34995213,231.15955,0.95829409,0.093182705,2.6566954,1.6351866,0.81097865,201.65625
mol1679,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc2c(c1)ccc1ccccc12,146,7,0.42857143,0.75,4,2.5539434,8.5501442,679,47,20,43,74.378731,1.729738,13,4,0.088888891,22,45,3,4,0.088888891,20,0,15.166548,10.928204,8.4599571,6.4700847,0,407.33798,30,0,0,20,0,0,0,3,7,0,0,32,21.836134,13.104083,14.290602,9.2491493,0,0.37005648,6,154,7.9827647e-09,2.5204184,-2.5204184,0.12445926,0.13862661,0,87.778542,0,0,18.782692,6.6995511,13.399102,8.8341589,122.54904,0,0,0,101.79314,7.7675405,0.59619015,0.65544456,0.29804015,0.40380988,0.34455547,0.10576972,219.16174,240.94388,109.56068,148.44203,126.65989,38.881344,2.5190001,-2.5150001,2.5190001,-2.5150001,0.12465264,0.13876739,0.59619015,0.65544456,0.29804015,0.40380988,0.34455547,0.10576972,219.16174,240.94388,109.56068,148.44203,126.65989,38.881344,0.12465264,0.13876739,24.638672,11.227654,6.0810113,16.594267,7.4496179,3.9921596,4.120698,52.78231,17.979691,10.416289,1,0,0,1,19,0,0,0,0,210.62019,130.35031,13.566921,5.1097999,25.385227,21.256849,0,152.80502,0,0,0,222.01007,0,13.513671,10.9524,21.256849,25.385227,152.80502,5.2434282,18.562099,211.71822,0,0,157.69,0.84509492,367.60376,482.00266,5.8829999,1.1687464,-242.49841,-1900.4521,59.663559,-8.9517803,8.9517803,-2.28669,77.651817,10.702546,-17.795036,49.457249,0.076856613,-8.4543209,1.6781697,8.6581736,1.7838696,7.0788226,67.252281,1.4271717,-243.01297,-1842.8888,90.027702,-8.7821398,8.7821398,-2.5663099,0.28300056,4421.5459,3.2946525,1.4136093,-221.26762,-1870.0648,13.40117,-9.1491899,9.1491899,-2.3201699,524.04034,233.43538,290.60492,312.39346,211.64684,588.02374,730.8714,57.169548,142.84767,0.44545311,0.55454689,0.59612489,0.40387511,1.1220964,1.3946855,393.46976,1.1605071,0.51564479,2.3556526,1.9117199,1.6915566,351
mol1680,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(OC)CCC(N1CCCC1)CCC(=O)OC,146,10,0.60000002,1.5,4,2.9804811,8.8896666,1084,45,6,60,105.43763,1.7572938,26,15,0.25,6,60,5,15,0.25,49,0,18.707457,12.388906,10.191824,5.6783037,1,486.43399,34,0,0,19,0,0,0,4,11,0,0,34,25.836134,13.112519,16.009346,6.432653,0,0.32275695,6.0874629,158,1.5942431e-08,3.5017626,-3.5017626,0.089580432,0.099777482,143.05547,70.716995,0,0,18.782692,36.11655,13.399102,61.189903,0,0,0,0,128.92699,12.775052,0.56697625,0.41836604,0.29219159,0.43302375,0.58163399,0.14083214,274.96237,202.89194,141.70204,210.00038,282.0708,68.298347,3.5079999,-3.5,3.5079999,-3.5,0.089509696,0.099714287,0.56697625,0.41836604,0.29219159,0.43302375,0.58163399,0.14083214,274.96237,202.89194,141.70204,210.00038,282.0708,68.298347,0.089509696,0.099714287,32.029411,16.687407,11.300818,25.596001,13.239751,8.9206753,9.9671965,63.998619,39.91938,11.374181,4,0,0,1,16,27.133842,0,0,0,257.16748,164.77483,13.566921,2.474,25.385227,39.872089,73.706177,189.68417,0,70.767738,0,35.286369,113.21043,13.513671,11.5165,90.981056,28.509541,152.80502,9.2253971,8.2702427,148.4968,52.370083,70.767738,213.53,0.85600471,484.96274,568.26093,2.9530001,3.5235796,-309.37192,-2438.5242,-189.57663,-8.9063301,8.9063301,-2.5181201,59.224857,22.666491,-20.404665,32.810844,0.091711201,-11.909903,2.6527548,5.0073981,6.6063447,-4.0043435,53.215511,4.0413985,-310.47076,-2397.2961,-142.99821,-9.32407,9.32407,-2.61924,0.32142329,13015.095,5.1726336,3.1289456,-282.90936,-2394.2671,-230.92036,-8.9837599,8.9837599,-2.4891,745.72803,459.21335,286.51465,432.6413,313.0867,1610.9204,1002.8013,172.69868,608.11914,0.61579204,0.38420799,0.58015966,0.41984034,2.1601985,1.344728,498.41989,1.1553394,0.068965264,4.4198351,2.1949048,1.1607034,421.03125
mol1681,ClC(=Cc1ccccc1)c1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)=Cc1ccccc1,146,14,0.5,1,7,3.5160098,9.5520573,2449,47,18,44,76.804527,1.7455574,14,6,0.13043478,18,46,4,8,0.17391305,24,0,16.878111,12.082904,9.4421721,7.1307683,0,441.26999,30,0,0,22,2,0,0,2,4,0,0,32,21.672998,14.518297,14.363081,10.232313,0,0.37005648,6,152,1.7000997,1.9348557,-1.9348557,0.14785197,0.13350414,0,93.482948,0,0,0,13.399102,0,41.181789,181.71294,0,0,0,67.862099,0,0.79564071,0.73120826,0.17066263,0.20435929,0.26879176,0.033696663,316.37769,290.75681,67.862099,81.2612,106.88205,13.399102,1.934,-1.936,1.934,-1.936,0.14788005,0.13326447,0.79564071,0.73120826,0.17066263,0.20435929,0.26879176,0.033696663,316.37769,290.75681,67.862099,81.2612,106.88205,13.399102,0.14788005,0.13326447,24.638672,11.743802,6.75,18.590078,8.7686996,5.00279,5.4336939,57.823101,18.656898,11.582159,0,0,0,0,24,0,0,0,0,306.41254,81.2612,0,6.9768,0,14.171232,0,101.87002,12.7423,0,0,218.71942,35.286369,83.810783,12.00828,14.171232,0,101.87002,12.7423,12.514709,211.71822,35.286369,78.297287,91.639999,0.84140062,397.63889,524.44696,8.3959999,5.2062201,-236.04736,-1692.9071,133.32149,-9.7430201,9.7430201,-1.78162,99.056709,8.128624,-8.3519812,48.763794,0.052340239,-3.597384,1.4142714,4.8176284,0.19470316,35.880051,57.115776,5.3356686,-234.70346,-1673.3767,125.52553,-9.6844702,9.6844702,-2.0177,1.06757,9153.4648,4.5544987,5.5231791,-214.50069,-1658.7509,89.077751,-9.7647104,9.7647104,-1.80776,677.95746,274.73727,403.22021,542.58319,135.37428,531.34186,780.63434,128.48294,249.29245,0.40524262,0.59475738,0.80032039,0.19967961,0.78373921,1.1514503,424.9162,1.1418923,0.038098641,4.5478697,2.1739655,0.88769293,386.4375
mol1684,s1cc([nH0]c1C(=NNc1ccc(OC)cc1)C#N)c1ccc(C)cc1,146,16,0.5,1,8,3.6826761,8.9567776,1745,35,17,41,66.949013,1.6329026,16,8,0.18604651,17,43,1,9,0.20930232,24,1,14.670786,11.196153,8.4812956,5.1814094,0,348.42999,25,0,0,19,0,0,0,4,1,0,1,27,17.648054,13.112519,12.190203,7.3264999,0,0.42433795,5.7548876,126,1.3997062,1.6950843,-1.6950843,0.10691684,0.20524709,44.493366,75.018318,20.299505,35.079182,0,0,0,69.97583,65.459122,0,31.038883,0,5.6825762,2.503756,0.97658038,0.49967071,0.023419596,0.023419596,0.50032926,0,341.3642,174.66017,8.1863317,8.1863317,174.89037,0,1.694,-1.6950001,1.694,-1.6950001,0.1068477,0.20530973,0.97658038,0.49967071,0.023419596,0.023419596,0.50032926,0,341.3642,174.66017,8.1863317,8.1863317,174.89037,0,0.1068477,0.20530973,19.753086,9.7962961,5.489603,14.169137,6.9216385,3.8348718,3.922946,52.21069,24.327312,10.171411,3,0,0,1,15,32.846104,0,0,9.4210396,253.7966,39.736542,0,4.4669042,10.999887,37.430504,0,47.661102,4.115149,52.046875,0,162.90381,0,72.603882,10.10537,0,75.507782,0,25.960323,26.587299,156.96149,2.7567475,99.987572,70.300003,0.75177836,349.55054,463.47437,4.0409999,2.0359583,-173.09712,-1180.1464,129.14191,-8.3037596,8.3037596,-0.85650998,77.239128,19.212545,1.1345245,49.21014,0.0096241469,-4.5108542,0.95164245,3.9045868,0.57906294,3.9505911,48.075615,1.5752133,-174.82318,-1180.1163,106.95769,-8.5556002,8.5556002,-1.0857,0.46618304,7665.5044,4.6904292,1.9562193,-157.07875,-1151.3639,126.14357,-8.5792503,8.5792503,-1.2909499,628.65979,384.20776,244.45201,613.56714,15.092656,650.84796,414.34616,139.75575,236.50179,0.61115372,0.38884628,0.97599232,0.024007671,1.0352944,0.65909445,369.99103,1.0209,0.0041245557,4.7358408,2.3968122,0.30414852,341.29688
mol1686,OC12CCCC2(C)CCC2C1CCC1(C)CC(OC)(OC)CCC21C,146.5,10,0.5,1,5,3.0826325,9.0200539,1266,59,0,63,74.285004,1.1791271,38,8,0.12121212,0,66,0,8,0.12121212,66,0,16.989479,15.725768,10.503959,9.0556068,0,350.543,25,0,0,22,0,0,0,0,3,0,0,28,18.139982,15.725768,11.676928,9.0556068,0,0.43513325,5.8073549,152,1.6839607,1.6984336,-1.6984336,0.12375791,0.22829907,199.62491,25.592316,0,1.1085443,10.324173,0,0,69.610504,56.243034,0,0,0,0,12.775052,0.93844777,0.36940187,0.034041524,0.061552215,0.63059813,0.027510693,352.17932,138.62859,12.775052,23.099226,236.64995,10.324173,1.7,-1.701,1.7,-1.701,0.12352941,0.22810112,0.93844777,0.36940187,0.034041524,0.061552215,0.63059813,0.027510693,352.17932,138.62859,12.775052,23.099226,236.64995,10.324173,0.12352941,0.22810112,18.367348,5.5104165,2.1797709,18.367348,5.5104165,2.1797709,4.0484695,66.464134,45.373867,9.9237986,3,0,0,1,22,5.0075121,0,0,0,323.15277,0,13.566921,4.9133,25.385227,0,21.999775,0,8.8215923,70.767738,0,0,188.68405,99.978043,9.9169798,21.999775,25.385227,8.8215923,0,0,188.68405,0,170.74577,38.689999,0.66694045,375.27853,525.59863,6.0640001,1.1095805,-186.60587,-1751.9026,-168.42842,-10.17474,10.17474,2.7407,148.97754,29.984842,-3.5820568,62.068893,0,-2.2144454,1.1484435,15.91828,0.084832914,39.857082,65.650948,1.0094622,-187.20753,-1719.9176,-79.130791,-10.8356,10.8356,2.6045499,0.2981371,4788.7212,3.6960611,1.1987118,-176.71393,-1730.4788,-152.86238,-10.41557,10.41557,2.6050301,564.5426,470.16885,94.373741,530.5108,34.031818,799.28705,160.52974,375.7951,638.75732,0.8328315,0.16716851,0.93971789,0.060282111,1.4158136,0.28435364,385.83908,0.92632854,0.12584719,3.4721146,1.595755,1.2317308,378.42188
mol1688,O=[N+]([O-])c1cc(OC)c(OC)cc1C(=O)c1ccc(OC)cc1,146.5,12,0.5,1,6,3.2616713,8.7678347,1182,38,12,38,61.308113,1.6133714,15,9,0.23076923,12,39,2,9,0.23076923,25,0,12.860805,9.9641018,6.6060643,3.9760678,0,317.297,23,0,0,16,0,0,0,1,6,0,0,24,16.982763,11.284093,11.010769,5.5993195,0,0.43892586,5.5849624,114,2.0555604,2.0121691,-2.0121691,0.14138947,0.17290393,89.456413,76.467346,19.125578,8.458519,0,6.6995511,0,61.274521,0,0,0,0,47.497971,7.5112681,0.80502206,0.36741549,0.17380971,0.19497792,0.63258451,0.02116821,254.78238,116.28376,55.009239,61.70879,200.20741,6.6995511,2.0139999,-2.01,2.0139999,-2.01,0.14101291,0.17313433,0.80502206,0.36741549,0.17380971,0.19497792,0.63258451,0.02116821,254.78238,116.28376,55.009239,61.70879,200.20741,6.6995511,0.14101291,0.17313433,19.326389,8.909091,4.5454545,14.157,6.4261818,3.2404091,3.9554546,44.073895,24.360106,8.2589598,1,0,0,0,12,13.566921,0,0,0,210.27136,81.975945,0,2.8515999,32.999664,12.773228,0,50.935009,30.233366,106.1516,0,105.85911,0,18.487032,8.2626896,30.947832,32.999664,50.935009,22.101435,2.7567475,105.85911,5.6876111,106.1516,90.580002,0.79597753,316.49118,398.62555,3.0457399,6.7903366,-189.90314,-1243.4956,-78.98716,-9.4495697,9.4495697,-1.16782,97.644684,17.730959,-4.0651283,46.42432,0.19746011,-7.0035281,2.2109244,3.4594114,0.59272039,27.621613,50.489449,6.5682468,-190.48293,-1231.9333,-78.827744,-9.2990904,9.2990904,-1.28303,1.1924276,4583.9814,3.8009176,6.6372805,-175.46877,-1218.8628,-94.973251,-9.5382605,9.5382605,-1.22651,547.82709,364.39725,183.42987,419.48157,128.34554,733.89606,368.69403,180.96736,365.202,0.66516834,0.33483168,0.76571888,0.23428111,1.339649,0.67301166,325.89999,1.1109474,0.103949,3.7602921,1.7126632,1.2123604,285.60938
mol1689,O=C(O)CCCOc1ccccc1NC(=O)c1ccc2CC3(CCC(CC3)c3ccc(cc3)C(C)(C)C)Cc2c1,146.5,23,0.47826087,0.91666669,12,4.2669253,10.306154,6569,64,18,81,106.34332,1.3128804,41,14,0.16470589,18,85,2,14,0.16470589,65,0,23.964123,21.792164,14.591451,12.966797,0,539.716,40,0,0,35,0,0,0,1,4,0,0,44,28.329851,23.915638,19.116741,15.659946,0,0.30726835,6.4594316,216,1.0598186,2.7322249,-2.7322249,0.095036879,0.12540528,121.80989,85.55938,0,8.6190128,10.324173,27.65803,0,118.76297,142.02736,0,0,0,27.133842,10.408187,0.86325574,0.54016083,0.067973629,0.13674425,0.4598392,0.06877061,476.77863,298.33237,37.54203,75.524231,253.97049,37.982204,2.733,-2.733,2.733,-2.733,0.09513355,0.12550311,0.86325574,0.54016083,0.067973629,0.13674425,0.4598392,0.06877061,476.77863,298.33237,37.54203,75.524231,253.97049,37.982204,0.09513355,0.12550311,31.425619,13.749023,8.1432705,24.891525,10.821553,6.3811421,6.7341242,93.246513,49.313488,15.950584,3,0,0,3,31,13.566921,0,0,5.6825762,423.89645,45.319859,27.133842,7.92274,10.999887,31.014997,23.862217,46.311485,39.790092,37.736813,4.4107962,194.07503,113.21043,107.97822,15.9394,47.724434,10.999887,25.385227,25.582098,20.767498,345.02228,33.930508,99.978043,75.629997,0.68828166,552.30286,784.1499,7.8720002,7.1324377,-283.41022,-2633.3196,-133.07478,-8.6446505,8.6446505,-0.31129,123.08927,20.456095,-4.6950879,80.71093,0.098091207,-1.989903,1.5124885,11.001945,2.4052744,9.309721,85.406021,6.7104416,-284.08777,-2609.5359,-98.800301,-8.6921902,8.6921902,-0.42890999,0.88836932,24775.18,6.7752566,6.8992658,-265.26486,-2600.5288,-136.01477,-8.5969,8.5969,-0.38947001,908.68939,609.21863,299.47073,791.11523,117.57415,1664.9945,818.45355,309.74789,846.54095,0.67043662,0.32956338,0.87061131,0.12938872,1.8323033,0.90069675,600.56659,0.96772069,0.028473102,6.6440473,2.0833638,1.1211149,557.71875
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mol1691,O=C(O)c1cc(OC)ccc1C,146.5,6,0.5,1,3,2.4315839,6.8728976,193,16,6,22,31.604002,1.4365456,10,5,0.22727273,6,22,1,5,0.22727273,15,0,6.9957609,5.7320509,3.5281372,2.4880338,0,166.17599,12,0,0,9,0,0,0,0,3,0,0,12,9.1378279,6.4307213,5.6470656,3.3770101,0,0.65002245,4.5849624,56,2.5074775,1.1168326,-1.1168326,0.26107013,0.31149811,37.793816,36.259377,0,0,10.324173,14.708499,0,45.466026,12.254904,0,0,0,13.566921,10.271297,0.72946447,0.45148852,0.13196167,0.2705355,0.54851151,0.13857384,131.77412,81.559143,23.838217,48.870888,99.085861,25.032671,1.119,-1.1160001,1.119,-1.1160001,0.26094729,0.31182796,0.72946447,0.45148852,0.13196167,0.2705355,0.54851151,0.13857384,131.77412,81.559143,23.838217,48.870888,99.085861,25.032671,0.26094729,0.31182796,10.083333,4.296875,2.4930749,7.4624853,3.0831981,1.7456119,1.9173599,24.913931,13.80607,4.5349331,2,0,0,2,7,0,0,0,0,116.90944,25.670774,27.133842,1.70182,10.999887,7.7454643,0,25.385227,30.233366,35.383869,0,52.929554,0,38.569443,4.4690299,23.862217,10.999887,25.385227,11.614578,0,52.929554,7.7454643,68.709885,46.529999,0.7467916,180.645,222.51991,1.872,3.434078,-97.629631,-473.203,-109.73932,-9.1367998,9.1367998,-0.34409001,40.346031,11.12361,-2.7226317,22.024698,0.10400366,-3.6060417,0.49422917,1.9663457,0.9957462,4.6331439,24.74733,2.9775188,-97.960373,-469.92532,-111.08554,-9.0723104,9.0723104,-0.31292,0.56488061,1104.4897,2.5780818,3.171761,-91.135834,-463.72287,-110.3177,-9.2133198,9.2133198,-0.37687001,360.82245,235.98393,124.83851,265.52307,95.299385,264.06604,139.31978,111.14543,124.74625,0.65401679,0.34598321,0.73588288,0.26411712,0.73184478,0.38611728,188.74554,1.0022867,0.031470563,2.5925038,1.4952621,0.45990872,165.79688
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mol1751,s1c2ccccc2[nH0]c1C(=Cc1ccc(C)cc1)C(=O)N,149,11,0.45454547,0.83333331,6,3.2118196,8.4896593,947,30,15,35,54.735069,1.5638591,14,5,0.13513513,16,37,2,6,0.16216215,19,0,12.353709,9.6961527,7.3908253,5.2260675,0,294.37799,21,0,0,17,0,0,0,2,1,0,1,23,14.819627,11.405413,10.13103,7.3433366,0,0.48250595,5.523562,110,1.5766181,1.5425785,-1.5425785,0.16249642,0.23715311,21.471771,47.296566,0,36.998642,0,12.949531,0,49.650627,87.992867,0,0,0,19.249496,6.6511192,0.86236072,0.57940817,0.091761351,0.13763927,0.42059183,0.045877922,243.41048,163.54411,25.900616,38.850147,118.71651,12.949531,1.543,-1.5420001,1.543,-1.5420001,0.16267012,0.23735408,0.86236072,0.57940817,0.091761351,0.13763927,0.42059183,0.045877922,243.41048,163.54411,25.900616,38.850147,118.71651,12.949531,0.16267012,0.23735408,15.879017,7.0507812,3.8548484,11.504176,5.0187349,2.7067249,2.7493527,45.157101,19.202898,8.750741,2,0,0,1,15,19.249496,0,0,17.742489,202.25574,28.324696,0,3.63062,32.897186,22.044313,23.862217,0,7.3007236,0,0,147.22098,17.643185,64.603706,8.7864399,23.862217,16.78553,0,7.3007236,38.972691,141.14548,22.901968,64.603706,55.98,0.7473858,282.26062,393.87689,3.7909999,2.8762238,-142.95547,-937.43536,52.962238,-9.0551796,9.0551796,-0.81304997,61.849491,8.4748802,-2.4163413,36.478458,0.081817091,-3.267216,-0.36264315,3.8315451,3.0817492,13.345431,38.894802,3.0036881,-144.6411,-933.86304,36.369141,-9.2512798,9.2512798,-0.85953999,0.64628685,4523.3184,3.9199083,3.5322032,-131.49924,-914.88556,54.785858,-9.2328796,9.2328796,-1.1116199,541.46484,331.17444,210.29044,490.69238,50.772488,511.00217,324.26785,120.884,186.7343,0.6116268,0.3883732,0.90623122,0.093768753,0.94374019,0.59887147,309.87747,1.0399178,0.036936767,4.2969308,1.4297007,0.82582456,283.07812
mol1753,O=C(N)NN=C(CC)CCCc1ccccc1,149,11,0.45454547,0.83333331,6,3.2981818,7.8360243,638,18,6,36,52.546074,1.4596132,19,9,0.25,6,36,2,10,0.27777779,28,0,10.14799,8.2151785,5.8684635,4.6784506,1,233.315,17,0,0,13,0,0,0,3,1,0,0,17,12.510225,9.0960121,8.2195454,5.7483482,0,0.52255934,5.0874629,74,2.0607064,1.5129278,-1.5129278,0.22055402,0.23175693,53.618797,21.326929,0,25.857038,0,0,17.440542,37.013794,80.022194,0,9.4210396,17.442276,0,6.6511192,0.84548026,0.5600965,0.089635253,0.15451974,0.43990353,0.064884484,227.2598,150.55043,24.093395,41.533936,118.24331,17.440542,1.512,-1.5140001,1.512,-1.5140001,0.22089948,0.2318362,0.84548026,0.5600965,0.089635253,0.15451974,0.43990353,0.064884484,227.2598,150.55043,24.093395,41.533936,118.24331,17.440542,0.22089948,0.2318362,15.058824,9,7.1111112,11.552552,6.7801857,5.279922,4.6075559,39.651066,21.728933,6.9609342,2,0,0,2,11,22.987961,0,0,27.163528,173.89345,24.140093,0,2.4435699,50.785416,7.5867038,0,0,3.185575,35.531414,0,88.215919,56.605217,57.188232,6.9825101,23.862217,16.663008,17.888229,3.185575,32.897186,163.68954,7.5867038,33.326015,67.480003,0.68490851,268.79373,340.65134,2.3380001,5.1651392,-124.32256,-754.67297,1.18879,-9.2835102,9.2835102,0.52341002,32.318714,8.7490454,-4.0971384,20.746258,0.021109434,-4.7838154,0.36350796,2.6797917,2.1724954,-0.24099581,24.843395,4.9011784,-124.65922,-748.90448,2.8183999,-9.2587605,9.2587605,0.25797001,0.70534122,3941.6123,4.1102252,5.2754464,-113.31149,-736.6618,1.81914,-9.1485004,9.1485004,0.38229001,512.77972,329.42734,183.35239,442.70715,70.072578,498.09415,277.59552,146.07497,220.49864,0.64243442,0.35756558,0.86334759,0.1366524,0.97136086,0.5413543,293.91974,0.95848,0.083728708,3.820648,1.4131749,1.1055394,243.42188
mol1764,Clc1cc(Cl)c(NN=C(C#N)C2=NC(=O)C=3C=CC=CC=3=N2)cc1Cl,149.5,13,0.46153846,0.85714287,7,3.4561422,8.9876356,1576,41,6,32,59.983986,1.8744996,7,4,0.11764706,6,34,7,5,0.14705883,20,1,14.562884,8.4641018,7.9522629,4.2320509,0,391.625,25,0,0,16,3,0,0,5,1,0,0,27,17.974327,10.1459,11.990402,6.0244045,0,0.42433795,5.7548876,130,1.5410885,1.6905149,-1.6905149,0.17031147,0.15645209,0,48.059647,20.299505,15.318564,11.190562,12.949531,0,49.019615,119.9552,0,42.404037,0,13.566921,0,0.88668525,0.67599279,0.040770449,0.11331473,0.32400724,0.072544277,295.05658,224.94577,13.566921,37.707016,107.81781,24.140093,1.6900001,-1.6900001,1.6900001,-1.6900001,0.17041419,0.15621302,0.88668525,0.67599279,0.040770449,0.11331473,0.32400724,0.072544277,295.05658,224.94577,13.566921,37.707016,107.81781,24.140093,0.17041419,0.15621302,19.753086,8.792244,4.6464,15.805082,6.965342,3.6535685,4.403512,45.669552,13.830449,9.5381384,5,0,0,1,14,52.095604,0,0,9.4210396,219.66409,44.238747,0,4.1711841,0,29.763206,23.862217,47.661102,0,53.41964,0,116.36092,0,120.20268,10.08327,23.862217,81.293419,0,19.787321,31.146795,105.85911,11.874978,117.44593,89.970001,0.92256975,332.76358,424.49362,4.9580002,5.6672497,-200.15521,-1222.3136,163.66148,-9.04988,9.1905603,-6.2902598,120.58839,19.295557,3.1388905,52.995247,0.027965466,-5.715188,-0.34020057,42.070225,38.436913,6.5396037,49.856354,5.9885373,-197.78967,-1217.0048,126.66616,-9.4438896,9.1584597,-6.23629,0.48995805,8264.4268,4.5937901,5.2683702,-175.77573,-1187.5502,136.73077,-8.9341602,9.20331,-6.2963901,594.47723,206.09644,388.38083,539.60004,54.877239,348.30298,656.36359,182.28439,308.06064,0.34668514,0.65331483,0.90768826,0.092311755,0.58589786,1.1041021,347.15582,1.2664342,0.041543879,4.169589,1.7085229,0.84985882,309.23438
mol1766,O=C1C(OC(=O)C)=C(Oc2cc(OC(=O)C)cc(OC(=O)C)c21)c1ccc(OCc2ccccc2)cc1,150,17,0.47058824,0.8888889,9,3.8752115,10.132076,4552,59,18,59,85.833183,1.4547997,22,13,0.20967741,18,62,5,13,0.20967741,39,0,20.232195,16.557961,11.182593,8.2403049,1,502.47498,37,0,0,28,0,0,0,0,9,0,0,40,26.526369,18.990835,17.706417,11.222782,0,0.32120815,6.321928,192,1.418125,3.0302901,-3.0302901,0.087180831,0.11223628,121.34985,97.985413,16.917038,8.458519,8.458519,44.125496,0,51.228157,61.274521,0,0,0,61.778954,5.0075121,0.74952894,0.37619632,0.14013578,0.25047103,0.62380368,0.11033526,357.2135,179.28914,66.786461,119.37048,297.29483,52.584019,3.03,-3.029,3.03,-3.029,0.087128714,0.11224826,0.74952894,0.37619632,0.14013578,0.25047103,0.62380368,0.11033526,357.2135,179.28914,66.786461,119.37048,297.29483,52.584019,0.087128714,0.11224826,29.969999,14.0625,8.2555046,21.178854,9.834322,5.7299509,5.6291804,71.167442,37.462555,13.259928,4,0,0,0,18,54.267685,0,0,0,290.80289,115.85391,0,4.8895998,43.99955,28.924004,82.58654,0,33.418941,5.2434282,0,199.31845,0,141.87802,13.01255,106.44875,43.99955,0,35.773865,5.2434282,215.00128,28.924004,99.978043,114.43,0.78348416,476.58398,641.33392,5.0799999,4.7926807,-293.50107,-2380.3203,-217.06557,-9.2990503,9.2990503,-1.03974,120.95391,28.795055,-6.6592283,65.902626,0.1137569,-0.67922854,1.0820976,6.2382741,0.52764994,18.822102,72.561852,4.6370912,-294.36087,-2350.282,-252.01901,-9.1939201,9.1939201,-1.1128,0.57685316,15512.773,5.5563231,4.2628403,-273.07074,-2344.7363,-244.57518,-9.3599501,9.3599501,-1.0398999,813.14746,523.59393,273.24734,654.33057,158.81689,1586.4896,827.66614,250.34662,758.82349,0.64391023,0.33603662,0.80468869,0.19531132,1.951048,1.0178549,505.06229,1.0997708,0.055899255,5.3685751,2.4306803,1.2692934,456.89062
mol1769,O=C1NC(c2ccccc2)C1(C)C,150,7,0.42857143,0.75,4,2.5501595,7.095953,238,17,6,26,36.051968,1.3866142,13,3,0.11111111,6,27,1,3,0.11111111,20,0,7.8723497,6.9641018,4.4808331,3.7380338,0,175.231,13,0,0,11,0,0,0,1,1,0,0,14,9.4746914,7.7675848,6.121027,4.72718,0,0.64772749,4.8073549,70,1.95717,1.0404255,-1.0404255,0.22047177,0.3342545,25.592316,28.738277,0,8.6190128,12.949531,0,0,39.703896,61.274521,0,0,0,13.566921,0.13689101,0.86014718,0.60174942,0.071905307,0.13985284,0.39825058,0.067947522,163.92802,114.68223,13.703812,26.653343,75.899139,12.949531,1.04,-1.041,1.04,-1.041,0.22019231,0.33429396,0.86014718,0.60174942,0.071905307,0.13985284,0.39825058,0.067947522,163.92802,114.68223,13.703812,26.653343,75.899139,12.949531,0.22019231,0.33429396,9.5510206,3.2925169,1.5306122,7.2521281,2.4367299,1.1082463,1.3593444,29.930309,15.829691,5.228045,1,0,0,1,10,13.566921,0,0,5.6825762,146.76746,12.949531,0,1.9792,18.01075,5.2587838,23.862217,0,3.185575,0,0,88.215919,3.9819686,66.652031,5.1217699,23.862217,0,18.01075,7.1675434,0,88.215919,5.2587838,66.652031,29.1,0.68829864,190.58136,254.58571,1.788,3.6706765,-91.652916,-516.03564,10.00741,-9.6459999,9.6459999,0.11119,29.609699,8.2221346,-0.60659564,17.04566,0.0039728335,-2.0935628,-3.0505919,4.5889082,0.11224968,2.7996154,17.652256,3.4809649,-91.898079,-512.78735,-3.0903101,-9.5699997,9.5699997,-0.096579999,0.60878807,1229.8973,2.6492867,3.454793,-84.955299,-504.57748,-6.7382998,-9.5567303,9.5567303,-0.0469,381.797,233.11967,148.67731,333.89771,47.899288,242.44446,154.77307,84.442368,87.671387,0.61058545,0.38941458,0.87454253,0.12545748,0.63500887,0.40538058,216.44849,0.93339854,0.18217781,2.4006383,1.3509759,1.0246475,187.73438
mol1770,Clc1ccc(cc1)C=C(C#N)c1sc2ccccc2[nH0]1,150,11,0.45454547,0.83333331,6,3.2230091,8.3340158,851,28,15,29,46.352123,1.5983491,9,3,0.096774191,16,31,1,4,0.12903225,13,1,11.949218,8.6961527,7.1885796,4.7260675,0,296.78101,20,0,0,16,1,0,0,2,0,0,1,22,13.949383,10.53517,9.7583513,6.8409014,0,0.49991596,5.4594316,104,1.5229416,1.0538344,-1.0538344,0.17694861,0.24513164,13.195359,47.296566,20.299505,19.760618,0,0,0,55.412758,90.856468,0,17.742489,0,5.6825762,0,0.97897261,0.6279245,0.021027394,0.021027394,0.37207553,0,264.56375,169.69429,5.6825762,5.6825762,100.55205,0,1.052,-1.0549999,1.052,-1.0549999,0.17680608,0.24454977,0.97897261,0.6279245,0.021027394,0.021027394,0.37207553,0,264.56375,169.69429,5.6825762,5.6825762,100.55205,0,0.17680608,0.24454977,14.917356,6.8400002,3.6213019,11.135771,5.0208797,2.6255953,2.795568,41.441135,14.518863,8.51017,2,0,0,0,16,23.425066,0,0,0,225.03995,15.375164,0,5.040184,0,16.78553,0,47.661102,4.115149,0,0,150.72159,17.643185,70.426331,8.4896002,0,47.844887,0,20.716896,9.5761089,141.14548,17.643185,70.426331,36.68,0.80091071,270.24634,370.55441,4.802,2.3378789,-136.67574,-807.66473,124.01956,-8.9687405,8.9687405,-1.44524,52.329971,9.7030439,-0.38127801,38.580921,0.00065926707,-2.1192391,-0.63970768,4.5799198,4.1804214,0.10513414,38.9622,3.5100448,-137.36191,-805.94135,106.46163,-9.1901503,9.1901503,-1.3394901,0.54831624,5490.3398,4.3011203,3.3586893,-123.95221,-784.50134,130.02402,-9.0942097,9.0942097,-1.6155,516.81421,231.48997,285.32425,507.80215,9.012085,243.52745,301.01709,53.83429,57.489643,0.44791716,0.55208284,0.98256224,0.017437765,0.47120887,0.58244735,291.90207,1.0391151,0.00010680668,4.1014442,1.577758,0.042387325,285.60938
mol1774,Oc1ccc(NC=C(C#N)c2ccccc2)cc1,150,11,0.45454547,0.83333331,6,3.2109809,8.0163689,679,23,12,30,43.583809,1.4527936,12,5,0.16129032,12,31,1,6,0.19354838,17,1,9.6679296,8.2735023,5.5066147,4.5207257,0,236.274,18,0,0,15,0,0,0,2,1,0,0,19,12.794683,10.087576,8.7920246,6.5993195,0,0.52150291,5.2479277,86,1.7034053,1.2549665,-1.2549665,0.17316261,0.28672582,23.445467,53.320919,28.91852,0,10.324173,0,0,51.228157,61.274521,0,17.742489,0,0.13689101,7.7675405,0.92827863,0.54355651,0.031100379,0.071721353,0.45644352,0.040620971,235.93007,138.1496,7.9044313,18.228603,116.00908,10.324173,1.2539999,-1.2539999,1.2539999,-1.2539999,0.17304625,0.28708133,0.92827863,0.54355651,0.031100379,0.071721353,0.45644352,0.040620971,235.93007,138.1496,7.9044313,18.228603,116.00908,10.324173,0.17304625,0.28708133,14.409972,7.5555553,4.5659928,9.3978195,4.7900052,2.8343198,2.5008671,37.403515,14.438484,7.2028217,2,0,0,2,13,17.742489,0,0,5.6825762,187.29254,15.158071,13.566921,3.368784,25.385227,18.01075,0,47.661102,3.185575,0,0,179.18858,0,8.0001755,7.1761498,0,56.444584,0,25.03075,23.953074,176.00302,0,0,56.049999,0.70102674,254.15868,337.03992,2.6630001,4.3121929,-122.2096,-712.0733,53.779961,-8.2938204,8.2938204,-0.39861,54.533813,5.7246895,0.21877921,36.468525,0.0039067436,-2.3503973,0.26190186,3.304981,0.11292748,8.7698097,36.249744,4.3089848,-122.35999,-708.71863,53.969231,-8.3251104,8.3251104,-0.43331999,0.62637192,3552.5798,3.8776085,4.6190639,-111.79974,-695.37964,54.86142,-8.3591995,8.3591995,-0.53662997,489.86267,245.51485,232.07083,439.92221,49.940483,307.87561,291.01682,13.44402,16.858801,0.50119114,0.47374672,0.8980521,0.10194793,0.62849373,0.59407836,272.94159,0.96895653,0.034798723,3.7387989,1.5625236,0.69745106,243.84375
mol1776,O=C(C=CO)CCc1ccccc1,150,9,0.44444445,0.80000001,5,2.9414527,7.0460582,290,13,6,25,33.023106,1.3209243,12,5,0.2,6,25,2,6,0.23999999,17,0,7.3111272,6.4556656,4.2021217,3.7397988,0,176.215,13,0,0,11,0,0,0,0,2,0,0,13,9.5186615,7.5186615,6.3256984,5.0412416,0,0.6193822,4.7004399,56,2.0462742,1.0294182,-1.0294182,0.2103257,0.35681221,56.522644,29.857702,0,8.458519,10.324173,0,0,10.909853,61.274521,0,0,0,13.566921,7.7675405,0.84065664,0.47069636,0.10738001,0.15934335,0.52930367,0.051963333,167.02324,93.518837,21.334461,31.658634,105.16304,10.324173,1.031,-1.0319999,1.031,-1.0319999,0.21047527,0.35562015,0.84065664,0.47069636,0.10738001,0.15934335,0.52930367,0.051963333,167.02324,93.518837,21.334461,31.658634,105.16304,10.324173,0.21047527,0.35562015,11.076923,6.4533334,4.6875,7.8401842,4.4210858,3.1228638,2.6663175,28.965515,14.076484,5.2954426,2,0,0,2,10,0,0,0,0,150.73497,8.458519,27.133842,2.2599699,0,5.6876111,23.862217,25.385227,3.185575,18.868406,0,125.56014,18.868406,0,5.1538801,23.862217,0,25.385227,3.185575,0,163.29695,5.6876111,0,37.299999,0.69154042,198.68187,254.81517,1.687,2.5670891,-96.008629,-488.73145,-52.942101,-9.50002,9.50002,-0.11713,27.957026,5.8024049,-0.017937364,22.237034,0.021684481,-3.5742414,0.18349068,1.9242541,1.5630971,-2.2118409,22.254971,2.5308363,-96.267372,-483.85355,-47.817551,-9.4171696,9.4171696,-0.10403,0.24281277,1754.3459,3.1552675,2.5294967,-89.983208,-478.05386,-50.330952,-9.5855598,9.5855598,-0.15409,393.6825,243.1122,150.5703,306.95544,86.727051,250.64868,155.38855,92.541893,95.260124,0.61753368,0.38246635,0.77970308,0.22029695,0.63667721,0.39470527,214.90878,0.96021795,0.12098518,2.9209716,1.1248915,1.0159993,183.51562
mol1782,OC1CCC2(C)C(CCC3C4CCC5(OCCO5)C4(C)CCC32)C1,150.5,11,0.45454547,0.83333331,6,3.1136861,8.8888092,1160,52,0,58,69.795609,1.2033726,34,3,0.048387095,0,62,0,3,0.048387095,62,0,15.428637,14.164926,10.444888,9.2010899,0,334.5,24,0,0,21,0,0,0,0,3,0,0,28,16.57914,14.164926,11.485547,9.2010899,0,0.46012789,5.8073549,148,1.4492965,1.6784564,-1.6784564,0.12498165,0.23341484,128.13213,56.134445,0,1.1085443,10.324173,0,0,69.610504,37.495354,0,0,0,0,12.775052,0.92680395,0.37987465,0.040481161,0.073196054,0.62012535,0.032714892,292.48096,119.88091,12.775052,23.099226,195.69928,10.324173,1.6799999,-1.677,1.6799999,-1.677,0.125,0.23375075,0.92680395,0.37987465,0.040481161,0.073196054,0.62012535,0.032714892,292.48096,119.88091,12.775052,23.099226,195.69928,10.324173,0.125,0.23375075,16.193878,5.2608695,2.0162666,16.193878,5.2608695,2.0162666,3.5497448,62.036961,41.001038,9.3147354,3,0,0,1,21,5.0075121,0,0,0,263.61151,0,13.566921,4.1331,25.385227,0,28.468426,41.852516,17.643185,0,0,0,169.81564,66.652031,9.2368803,21.999775,25.385227,17.643185,6.4686494,0,169.81564,41.852516,66.652031,38.689999,0.68647289,315.5802,487.27341,5.092,1.6337913,-178.70433,-1597.7365,-183.06618,-10.04309,10.04309,2.3736,92.782585,18.542522,-1.009221,41.848145,0,-4.3907976,0.48738146,10.483116,0.027871924,21.421417,42.857368,1.1703286,-179.29147,-1573.5662,-125.80434,-10.58094,10.58094,2.54757,0.36381742,4262.5806,3.5697536,1.3338939,-168.92859,-1577.8865,-162.26555,-10.30973,10.30973,2.48996,541.38928,455.98206,85.407242,488.79462,52.594681,766.04987,143.22794,370.57483,622.8219,0.84224433,0.15775569,0.90285236,0.097147621,1.4149704,0.26455629,358.49313,0.96458501,0.17268117,3.159086,1.6569664,1.3127557,346.78125
mol1784,s1c2ccccc2[nH0]c1C(Oc1ccccc1)=Cc1ccc(OC)cc1,150.5,12,0.5,1,6,3.3968322,9.1268072,1717,37,21,43,63.73502,1.4822098,17,6,0.13043478,22,46,1,7,0.15217391,23,0,15.071359,12.582904,9.0793304,6.3867512,0,359.44901,26,0,0,22,0,0,0,1,2,0,1,29,17.769375,14.940947,12.813994,9.2491493,0,0.42228913,5.8579812,136,1.3656968,1.6365733,-1.6365733,0.11463987,0.21258561,33.673271,104.58667,0,19.760618,0,0,0,79.922562,98.03923,0,0,0,5.6825762,5.0075121,0.96916372,0.54417908,0.030836279,0.030836279,0.45582095,0,335.98236,188.65189,10.690088,10.690088,158.02055,0,1.636,-1.636,1.636,-1.636,0.11491442,0.21271394,0.96916372,0.54417908,0.030836279,0.030836279,0.45582095,0,335.98236,188.65189,10.690088,10.690088,158.02055,0,0.11491442,0.21271394,19.322235,9.4674559,5.0934258,14.05334,6.7911248,3.6174917,3.6706917,55.659481,26.01652,10.786421,1,0,0,0,18,5.6825762,0,0,0,283.1311,45.758236,0,5.882,21.999775,16.78553,0,0,4.115149,35.383869,0,237.49475,17.643185,41.764545,10.7555,0,38.785305,0,14.602005,8.1333561,229.36139,17.643185,66.661552,31.35,0.73372781,346.67245,489.8942,6.4489999,1.012002,-177.34088,-1311.1967,65.015411,-8.6810303,8.6810303,-0.62884003,86.420502,14.03497,-0.49332765,51.043449,0.066210918,-2.860224,-0.069071718,4.780447,0.38287613,16.564499,51.536777,0.94613051,-179.11632,-1306.0272,36.58379,-8.6674299,8.6674299,-0.72674,0.30463684,5775.4814,4.0084405,0.85380328,-164.81781,-1285.8773,60.874939,-8.8413801,8.8413801,-0.84670001,628.70984,397.20111,231.50873,607.20953,21.500309,649.82104,378.74829,165.69238,271.07275,0.63177174,0.36822826,0.96580249,0.034197506,1.0335785,0.6024214,382.29395,1.0365295,0.11530161,3.5327489,2.6675379,1.1995834,346.78125
mol1791,Brc1cccc2cc(ccc12)C=NNc1ccccc1,151,12,0.5,1,6,3.390425,8.2963696,933,28,16,33,46.872421,1.4203764,13,3,0.085714288,17,35,1,4,0.11428571,17,0,12.339377,9.4282036,7.145196,5.4314094,0,325.20898,20,0,1,17,0,0,0,2,0,0,0,22,13.786246,11.372033,9.8264999,7.8409014,0,0.49991596,5.4594316,102,1.3704871,1.03826,-1.03826,0.14912978,0.19575378,25.697674,51.184631,0,8.6190128,0,0,0,99.270081,85.784325,0,3.8753545,9.4210396,0,0,0.96681005,0.69878215,0.033189956,0.033189956,0.30121782,0,274.43109,198.3508,9.4210396,9.4210396,85.50132,0,1.038,-1.036,1.038,-1.036,0.14932562,0.19594595,0.96681005,0.69878215,0.033189956,0.033189956,0.30121782,0,274.43109,198.3508,9.4210396,9.4210396,85.50132,0,0.14932562,0.19594595,14.917356,7.3198571,4.0233746,11.508739,5.5641022,3.0252218,3.2017899,43.83831,16.161692,8.6205225,1,0,0,1,17,9.4210396,0,0,9.4210396,246.69562,6.6995511,0,5.1216002,0,17.888229,17.214357,0,3.185575,16.663008,0,202.27606,0,48.710842,9.0030699,0,16.663008,0,3.185575,28.84601,194.07503,0,63.168449,24.389999,0.82497483,283.85211,394.20474,5.9860001,1.3895416,-135.31308,-841.62384,116.63526,-8.39221,8.39221,-0.8294,75.187973,10.549915,0.29067826,49.522488,0.039788485,-1.124017,0.1228268,5.0403552,0.16219102,9.9126005,49.231808,2.308177,-135.15292,-837.78461,108.4944,-8.5614996,8.5614996,-0.88642001,0.19062713,5718.4409,4.1933155,1.8718148,-125.31227,-825.00891,118.98535,-8.17097,8.17097,-0.94414997,540.26685,251.70552,288.56134,532.2597,8.0071259,261.27032,298.94955,36.855816,37.679214,0.46589109,0.53410888,0.98517931,0.014820687,0.48359495,0.5533368,305.69061,1.150546,0.039424624,4.0022349,1.5068978,0.79466921,282.65625
mol1794,Clc1ccc(NNC=2C(=O)N=C3C=CC=CC3=NC=2C(F)(F)F)cc1,151,12,0.5,1,6,3.3275652,9.0086393,1467,42,6,35,69.550735,1.9871639,10,4,0.10810811,6,37,6,4,0.10810811,25,0,13.189264,8.6188021,7.3811622,4.3987174,1,366.72998,25,0,0,16,1,3,0,4,1,0,0,27,18.026733,10.198306,11.842355,6.2381649,0,0.42433795,5.7548876,132,1.674045,2.0764952,-2.0764952,0.20994504,0.12716334,11.219297,47.52219,23.937576,6.6995511,0,12.949531,9.0455017,73.529427,54.091755,0,35.725906,19.115862,13.566921,0,0.82213014,0.63769561,0.10631883,0.17786984,0.36230442,0.07155101,252.72571,196.02986,32.682781,54.677814,111.37365,21.995033,2.076,-2.075,2.076,-2.075,0.21001926,0.12722892,0.82213014,0.63769561,0.10631883,0.17786984,0.36230442,0.07155101,252.72571,196.02986,32.682781,54.677814,111.37365,21.995033,0.21001926,0.12722892,19.753086,8.3471403,5.0416665,14.562019,6.069211,3.6279619,3.5351987,43.880932,18.559071,8.6465034,3,0,0,2,14,24.932074,0,0,18.842079,205.34106,46.447289,0,3.6048999,17.888229,36.420025,23.862217,0,0,39.084553,0,144.64609,0,86.785728,8.9788399,23.862217,78.451401,25.647745,5.513495,24.145582,141.14548,10.772279,39.148643,65.849998,0.90574783,307.4035,404.89194,3.4737599,2.8790793,-223.72818,-1397.8572,-9.9680099,-8.6206799,8.6206799,-1.9141999,117.48946,24.80344,3.9937227,45.750668,2.1470153,-5.8538933,1.6986774,4.148797,0.79144907,38.940857,41.756947,7.755404,-222.26271,-1400.4985,-1.85613,-9.1112499,9.1112499,-2.19294,0.81033564,6243.9385,4.1262555,6.072896,-200.57568,-1360.2394,-8.8522797,-8.8177099,8.8177099,-2.3394301,555.82794,210.77266,345.0553,496.10522,59.722748,437.56403,715.98975,134.28265,278.42575,0.37920484,0.62079519,0.89255172,0.10744826,0.78722924,1.28815,326.61105,1.2436136,0.11967867,3.4895341,1.6982015,1.2071905,294.89062
mol1796,Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc(OC)cc1,151,14,0.5,1,7,3.4758193,9.6509027,2548,53,23,47,81.414108,1.7322152,16,7,0.14,23,50,1,7,0.14,26,0,18.682714,13.005553,11.436945,6.8034182,0,498.353,31,0,1,23,0,0,0,1,5,0,1,34,22.009861,15.38854,14.913052,9.7491493,0,0.36875206,6.0874629,166,1.5343297,2.6117878,-2.6117878,0.12912293,0.17850512,56.176754,76.704697,0,0,8.458519,19.342672,4.1846013,98.03923,97.787621,0,0,0,13.566921,40.422638,0.79267246,0.60242647,0.13019457,0.20732756,0.39757353,0.077133,328.70831,249.81641,53.989559,85.975349,164.86723,31.985792,2.6110001,-2.6110001,2.6110001,-2.6110001,0.12906933,0.17847568,0.79267246,0.60242647,0.13019457,0.20732756,0.39757353,0.077133,328.70831,249.81641,53.989559,85.975349,164.86723,31.985792,0.12906933,0.17847568,24.134949,10.508121,5.2394743,19.479723,8.4171858,4.1736517,5.289176,62.208687,30.047312,12.302162,4,0,0,0,20,56.468704,0,0,0,299.83218,46.994022,0,5.2498002,10.999887,73.455894,6.8792672,0,29.804539,48.219456,0,241.0509,0,51.197521,11.86833,81.768028,30.596485,3.1014678,11.185751,11.689501,229.36139,5.6876111,88.217232,86.470001,0.88980949,414.68365,560.06708,5.152,3.0120351,-239.1983,-1840.4685,10.1659,-9.3577099,9.3577099,-1.05018,77.831871,15.965461,-5.4012723,48.589615,0.066530034,-14.193658,-0.57568121,4.719861,0.60464817,9.066081,53.990891,4.2962775,-240.69629,-1818.4808,102.74045,-9.1910105,9.1910105,-1.5607899,1.6876756,11652.075,4.8354077,3.1740429,-222.7218,-1799.1418,6.4567299,-9.3799496,9.3799496,-1.0406899,691.04736,336.79257,354.25482,596.08502,94.962334,879.36536,924.95935,17.462255,45.593952,0.48736537,0.51263463,0.86258203,0.13741797,1.272511,1.3384891,441.30151,1.2526841,0.038441483,4.3844604,2.2530925,0.85963923,397.82812
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mol1817,O=[N+]([O-])c1ccc(cc1)CC(c1ccccc1)C(=O)O,151.5,11,0.45454547,0.83333331,6,3.2434845,8.3366175,866,28,12,33,51.755932,1.5683615,13,6,0.17647059,12,34,2,6,0.17647059,20,0,10.599782,8.4806099,6.0876889,5.0712028,0,271.272,20,0,0,15,0,0,0,1,4,0,0,21,14.53517,9.957819,9.575387,6.932653,0,0.48464775,5.3923173,98,1.8356186,1.608677,-1.608677,0.16854934,0.20563774,37.305965,42.416508,0,0,10.324173,21.408051,0,13.118393,85.784325,0,0,0,47.497971,7.7675405,0.67247659,0.58040255,0.20806001,0.32752344,0.41959742,0.11946342,178.6252,154.16823,55.265511,86.997734,111.4547,31.732224,1.608,-1.607,1.608,-1.607,0.16853234,0.20597386,0.67247659,0.58040255,0.20806001,0.32752344,0.41959742,0.11946342,178.6252,154.16823,55.265511,86.997734,111.4547,31.732224,0.16853234,0.20597386,16.371881,7.8520408,4.7647057,11.392,5.3494287,3.1960831,3.0470345,39.376308,16.425692,7.4316955,2,0,0,2,14,0,0,0,0,168.7386,55.3391,27.133842,3.0056701,0,14.83108,23.862217,76.320236,6.37115,18.868406,4.4107962,158.78867,0,2.7567475,7.3619199,30.947832,0,76.320236,10.781946,2.7567475,177.65706,7.7454643,0,83.120003,0.77343988,265.62292,350.73444,3.339,8.8409433,-155.44797,-948.91241,-40.82127,-10.17734,10.17734,-1.13643,52.99823,6.0522056,-2.1770401,40.567535,0.023513503,-7.1347532,0.89324343,4.6865091,0.52751631,0.77522463,42.744576,8.9220695,-155.80324,-940.32599,-19.097521,-9.9989996,9.9989996,-1.3211401,1.6423364,4002.3486,3.8410943,8.6739864,-143.59796,-929.16284,-53.352211,-10.25128,10.25128,-1.22308,478.28949,248.02322,230.26628,324.1705,154.119,398.82135,370.0379,17.756943,28.78343,0.51856297,0.48143703,0.67777044,0.32222953,0.83384925,0.7736693,282.16931,1.0770773,0.094258219,3.4859221,1.1864779,1.0702304,251.85938
mol1818,[P+]([O-])(c1ccccc1)(c1ccccc1)C1OC(=CC(=C1)c1ccccc1)c1ccccc1,151.5,11,0.45454547,0.83333331,6,3.2920804,9.7721672,2620,55,24,55,71.051407,1.2918438,23,5,0.084745765,24,59,2,5,0.084745765,33,0,18.437193,16.279057,12.44588,9.3420935,0,434.47498,32,0,0,29,0,0,0,0,2,1,0,36,21.804909,19.597801,15.748168,13.565646,0,0.36708876,6.1699252,172,1.4171561,2.0037684,-2.0037684,0.087545596,0.34244728,14.463444,113.32997,4.2653861,6.4254417,0,0,0,65.691597,196.07846,0,0,0,2.503756,15.729136,0.95643145,0.66908365,0.043568578,0.043568578,0.33091632,0,400.2543,280.00296,18.232893,18.232893,138.48425,0,2.003,-2.0039999,2.003,-2.0039999,0.08736895,0.34231538,0.95643145,0.66908365,0.043568578,0.043568578,0.33091632,0,400.2543,280.00296,18.232893,18.232893,138.48425,0,0.08736895,0.34231538,23.728395,11.16,5.3265305,17.36566,8.0791521,3.826575,4.3843689,71.610237,35.497761,13.441455,1,0,0,0,28,15.729136,0,0,0,371.84964,14.537133,0,5.4113002,23.146585,0,14.639373,0,6.37115,0,0,396.57907,0,11.008733,13.2783,33.433655,0,0,10.010634,9.1418238,388.15005,0,11.008733,26.299999,0.70303655,418.48721,617.99768,7.1399999,5.6843925,-207.96851,-1876.778,42.42659,-8.4092903,8.4092903,-0.44635001,84.330185,8.5795107,-2.1544318,62.729233,0.015641551,-12.056025,0.59754878,7.2000513,0.48400822,5.2082024,64.883667,5.8606534,-209.39842,-1836.5405,80.995354,-8.5195303,8.5195303,-0.81132001,1.498634,6894.2314,3.9834607,3.8706255,-194.93892,-1814.1718,66.777122,-8.2182503,8.2182503,-0.45320001,698.40308,388.34021,310.06287,671.13745,27.265648,777.84546,621.36597,78.277336,156.47945,0.55604023,0.44395977,0.96096003,0.039039988,1.1137486,0.88969541,466.21634,0.99312115,0.2434147,3.3260896,2.4678681,1.6409953,437.48438
mol1819,[S+2]1([O-])([O-])Cc2ccccc2C1,151.5,5,0.40000001,0.66666669,3,2.1780157,6.6207247,139,13,6,19,30.710623,1.6163486,8,0,0,6,20,0,0,0,14,0,6.7648559,4.7236147,5.2665076,2.534457,0,168.216,11,0,0,8,0,0,0,0,2,0,1,12,7.8973413,5.3973413,5.1734333,3.4663265,0,0.71860999,4.5849624,60,2.0605192,1.3298379,-1.3298379,0.14611612,0.35956329,0,21.478622,17.061544,21.35475,0,0,0,24.509808,24.509808,0,6.5127993,0,0,32.016521,0.78285617,0.59377813,0.21714383,0.21714383,0.40622187,0,115.42733,87.548935,32.016521,32.016521,59.894917,0,1.3279999,-1.33,1.3279999,-1.33,0.14608434,0.35939848,0.78285617,0.59377813,0.21714383,0.21714383,0.40622187,0,115.42733,87.548935,32.016521,32.016521,59.894917,0,0.14608434,0.35939848,7.6388888,2.5,1.4512472,7.033392,2.281152,1.3135973,1.4585669,23.918344,15.221656,4.3938417,2,0,0,0,8,32.016521,0,0,0,103.22017,6.5127993,0,1.6478,0,48.171688,6.8792672,0,6.37115,0,0,70.572739,0,34.467129,4.3179798,48.171688,0,0,6.37115,0,105.03986,0,6.8792672,34.139999,0.82896656,147.44385,202.92255,1.056,4.3783531,-85.369019,-411.66397,-37.584751,-9.9163904,9.9163904,-0.78061002,9.4594536,1.8041729,-11.412412,2.446943,4.1748517e-05,-24.39077,-0.093629576,1.3052782,0.2234112,3.9966471,13.859354,7.4790196,-86.858284,-406.09369,78.46035,-10.31045,10.31045,-1.53212,2.2139888,886.8316,2.2960796,5.0816193,-79.951706,-396.2077,-40.780861,-10.01323,10.01323,-0.32657,334.22357,180.25024,153.97334,259.55157,74.671997,239.37233,204.78455,26.276907,34.587788,0.5393104,0.46068963,0.77658069,0.22341929,0.71620417,0.61271721,165.59227,1.0924225,0.082083642,2.0385013,1.4607217,0.58403558,153.98438
mol1820,[S+2]([O-])([O-])(Cc1ccccc1)Cc1ccccc1,151.5,10,0.5,1,5,3.0740228,7.8580427,556,20,12,31,44.974148,1.450779,14,4,0.125,12,32,0,4,0.125,20,0,10.228958,8.1877165,7.2605247,4.5284739,0,246.33,17,0,0,14,0,0,0,0,2,0,1,18,12.139982,9.6399822,8.1565962,6.4494896,0,0.54234898,5.1699252,84,1.7631269,1.6755533,-1.6755533,0.11562123,0.28537503,4.4170794,42.653858,17.061544,21.35475,0,0,0,49.019615,73.529427,0,6.5127993,0,0,32.016521,0.87015009,0.65328807,0.12984993,0.12984993,0.34671193,0,214.54907,161.07837,32.016521,32.016521,85.487236,0,1.674,-1.674,1.674,-1.674,0.11589009,0.28554362,0.87015009,0.65328807,0.12984993,0.12984993,0.34671193,0,214.54907,161.07837,32.016521,32.016521,85.487236,0,0.11589009,0.28554362,13.432098,6.25,4.6390533,10.981066,5.0402684,3.7006025,3.2557364,38.479103,21.780897,7.1228633,2,0,0,0,14,32.016521,0,0,0,198.07114,6.5127993,0,3.3343999,0,48.171688,6.8792672,0,6.37115,0,0,176.43184,0,34.467129,6.9621801,48.171688,0,0,6.37115,0,210.89897,0,6.8792672,34.139999,0.74242187,246.5656,331.79251,3.026,4.1677165,-122.24059,-773.42584,-14.27828,-9.6845303,9.6845303,-0.85206997,33.881107,5.6501203,-10.729511,20.974136,0.056642856,-18.358751,0.65149862,2.9523067,0.27126873,3.5964015,31.70365,7.4610562,-123.76665,-757.30408,109.13622,-9.6683397,9.6683397,-1.8101799,2.1070087,2085.644,2.9097886,4.9824023,-114.7566,-749.57568,-12.74613,-9.7135201,9.7135201,-0.51883,438.14761,245.73419,192.41344,382.01801,56.12962,411.35904,322.1001,53.320763,89.258957,0.56084794,0.43915206,0.87189335,0.12810664,0.93885946,0.73514056,264.6167,1.0261745,0.14079072,2.5624442,1.7451034,0.96148258,240.04688
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mol1830,O=C(OC1CCC2C3CCC4CC(CCC4(C)C3CCC21C)CC(=O)O)C,152,14,0.5,1,7,3.4660199,9.2007751,1788,52,0,63,78.409409,1.2445939,36,8,0.12121212,0,66,2,8,0.12121212,64,0,17.207129,15.53517,11.127943,10.056262,1,376.53699,27,0,0,23,0,0,0,0,4,0,0,30,19.396976,15.68987,12.736855,10.188307,0,0.41024774,5.9068904,154,1.4937431,1.8880646,-1.8880646,0.13762937,0.17544982,172.47212,9.1703148,0,0,10.324173,29.416998,0,78.311821,37.495354,0,0,0,27.133842,10.271297,0.79405457,0.40900689,0.099854633,0.20594542,0.59099311,0.10609078,297.44962,153.21231,37.40514,77.146309,221.38361,39.741173,1.893,-1.886,1.893,-1.886,0.13734813,0.17550372,0.79405457,0.40900689,0.099854633,0.20594542,0.59099311,0.10609078,297.44962,153.21231,37.40514,77.146309,221.38361,39.741173,0.13734813,0.17550372,20.280001,7.3562698,3.4380164,18.924694,6.8456969,3.192843,4.7982488,67.692551,43.18745,10.469304,3,0,0,2,21,13.566921,0,0,0,265.81152,31.920755,27.133842,5.0517001,0,15.490929,65.19297,25.385227,22.05398,0,0,0,188.68405,99.978043,10.30238,58.724319,0,47.439205,6.4686494,0,188.68405,15.490929,99.978043,63.599998,0.69507152,374.59592,541.72406,5.276,4.4821453,-204.9119,-1802.4364,-227.25729,-10.32596,10.32596,1.08503,101.13709,28.540207,-2.9007823,48.085541,0.0095640235,-6.4281025,0.46416494,10.382788,0.093238629,13.654825,50.986324,4.29319,-205.57713,-1772.9794,-161.75656,-11.04124,11.04124,0.92054999,0.72289354,7467.8423,4.4534211,4.3064556,-193.3158,-1779.9467,-220.87291,-10.51054,10.51054,1.02177,613.32831,456.57764,156.75067,470.4361,142.89223,864.30145,295.63177,299.82697,568.66974,0.74442619,0.25557384,0.76702166,0.23297836,1.4091988,0.48201224,409.87241,0.97014362,0.11231735,3.890156,1.505863,1.3037384,388.125
mol1831,O=C(N(C)c1cccc(N(C)C(=O)C)c1)C,152,8,0.5,1,4,2.8578939,7.7067719,445,23,6,32,48.98045,1.5306391,16,8,0.25,6,32,2,8,0.25,24,0,10.020325,8.3094015,5.0184698,2.8213673,0,220.27199,16,0,0,12,0,0,0,2,2,0,0,16,12.292529,9.1378279,7.430428,3.7876937,0,0.54356444,5,76,2.5478518,1.3250389,-1.3250389,0.16939855,0.23800638,148.55647,17.061544,0,0,25.899061,0,0,36.764713,12.254904,0,0,0,27.133842,0,0.80187243,0.28450444,0.1013703,0.19812754,0.71549553,0.096757241,214.63763,76.153458,27.133842,53.032902,191.51707,25.899061,1.324,-1.324,1.324,-1.324,0.1691843,0.23791541,0.80187243,0.28450444,0.1013703,0.19812754,0.71549553,0.096757241,214.63763,76.153458,27.133842,53.032902,191.51707,25.899061,0.1691843,0.23791541,14.0625,6.0743804,3.7692308,10.59404,4.4817791,2.7376513,2.9675093,35.59269,23.367311,6.3224945,2,0,0,0,8,27.133842,0,0,0,189.84979,39.298164,0,1.652,6.2486277,10.517568,47.724434,0,0,65.794373,0,70.572739,0,72.165527,6.461,47.724434,0,6.2486277,0,5.513495,70.572739,10.517568,132.44641,40.619999,0.70237905,267.67053,313.60846,0.91900003,2.9764023,-121.86756,-729.33179,-26.603559,-8.60005,8.60005,0.19306999,74.057411,15.859097,-4.0724864,47.684193,0.00015733228,-0.47251624,3.3257153,7.8096266,5.8271108,-0.6213789,51.75668,2.5738971,-122.19017,-723.87903,-8.3694801,-8.6423702,8.6423702,0.052650001,0.39685348,2431.5352,3.3224669,2.9419827,-111.88548,-712.47919,-52.199261,-8.5608196,8.5608196,0.081649996,440.33252,333.51254,106.81997,360.84622,79.486298,441.57062,141.42964,226.6926,300.14099,0.75741071,0.24258932,0.81948572,0.18051426,1.0028118,0.32118827,250.92107,0.92575568,0.019775556,3.21837,1.6747224,0.45258516,237.9375
mol1833,O=[N+]([O-])c1ccc2[nH0](c3ccc(C)cc3)c([nH0]c2c1)C,152,11,0.45454547,0.83333331,6,3.1387601,8.3394604,798,32,15,33,53.001041,1.6060922,13,4,0.11428571,16,35,1,4,0.11428571,18,0,11.199589,9.0414515,6.2661901,4.559401,0,267.28799,20,0,0,15,0,0,0,3,2,0,0,22,14.275657,10.413849,9.5585508,6.2540202,0,0.49991596,5.4594316,108,1.65985,1.3589623,-1.3589623,0.20109388,0.21797295,56.801674,47.28484,11.190562,0,0,6.6995511,0,74.260063,26.718348,0,0,5.6825762,33.931049,0,0.82361501,0.53544867,0.15086958,0.176385,0.46455136,0.025515426,216.25549,140.59204,39.613625,46.313175,121.97663,6.6995511,1.3609999,-1.359,1.3609999,-1.359,0.20058781,0.21780722,0.82361501,0.53544867,0.15086958,0.176385,0.46455136,0.025515426,216.25549,140.59204,39.613625,46.313175,121.97663,6.6995511,0.20058781,0.21780722,14.917356,6.0117188,2.9789076,10.073756,3.9674389,1.9329711,1.9983506,39.972309,18.767691,7.5829229,1,0,0,0,11,5.6825762,0,0,0,175.71294,71.919815,0,3.55054,0,25.770239,0,50.935009,5.513495,0,0,130.54732,0,69.408775,7.71984,7.0856161,18.684622,50.935009,5.513495,9.8017693,123.50229,0,66.652031,63.639999,0.75400263,262.56866,354.49213,3.934,9.3393707,-145.53474,-917.5025,94.226189,-9.2959604,9.2959604,-0.92333001,59.704861,6.9513178,-6.1096158,36.293182,0.10638814,-4.5856838,1.0938575,4.3848348,0.16007775,10.875278,42.402798,8.9922791,-145.8284,-913.96643,74.43676,-9.4879303,9.4879303,-0.82659,1.2730551,3596.0024,3.6679235,9.5826626,-132.18175,-893.4621,49.097012,-9.2722702,9.2722702,-1.02558,486.63864,279.34869,207.28995,383.64801,102.99062,380.19357,281.70703,72.058731,98.486519,0.57403719,0.42596278,0.78836328,0.21163675,0.78126466,0.57888341,279.9491,1.0335588,0.036563799,3.3703279,1.8473334,0.64446276,258.60938
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mol1856,O=CC(C)(C)C(c1ccccc1)C(C(=O)O)C(=O)O,153,7,0.42857143,0.75,4,2.6560879,8.2665386,632,30,6,35,50.612297,1.4460657,16,10,0.2857143,6,35,3,10,0.2857143,26,0,10.737974,8.6188021,5.7785568,4.6873927,1,264.27701,19,0,0,14,0,0,0,0,5,0,0,19,14.629392,9.6293917,8.8085661,5.7920585,0,0.48546076,5.2479277,92,3.0313454,1.9392101,-1.9392101,0.14078146,0.17051478,29.857702,25.592316,22.770269,0,20.648346,29.416998,0,2.2085397,98.769875,0,0,0,27.133842,29.102001,0.62766647,0.55066311,0.19697326,0.37233356,0.44933689,0.17536029,179.1987,157.21426,56.235844,106.30119,128.28563,50.065342,1.939,-1.938,1.939,-1.938,0.14079422,0.17079464,0.62766647,0.55066311,0.19697326,0.37233356,0.44933689,0.17536029,179.1987,157.21426,56.235844,106.30119,128.28563,50.065342,0.14079422,0.17079464,17.052631,7.1358023,4.2314048,12.778533,5.2542429,3.0731115,3.5337641,39.318687,20.365313,6.9729176,5,0,0,4,12,13.566921,0,0,0,166.54347,29.416998,54.267685,1.7807,0,15.490929,91.731873,50.770454,7.5963712,0,4.4107962,88.215919,0,66.652031,6.7789602,71.586647,0,55.181248,7.5963712,0,88.215919,15.490929,86.797249,91.669998,0.76627731,285.49988,344.88428,1.5470001,4.4308648,-156.77376,-1033.0549,-189.74852,-10.02516,10.02516,-0.13282,53.643845,11.404675,-5.0932927,28.806025,0.19895408,-6.0230789,0.67519736,6.7133851,1.2148106,5.8456097,33.899319,4.3111205,-157.25475,-1012.6257,-155.20341,-9.8765402,9.8765402,-0.36267,0.7312277,2202.897,2.8871372,4.2435122,-146.31494,-1010.5807,-189.10062,-10.15561,10.15561,-0.29216999,442.79517,248.92834,193.86684,279.73404,163.06113,482.67206,375.71393,55.061504,106.95812,0.56217492,0.43782508,0.63174593,0.36825407,1.0900571,0.84850502,274.55771,1.0563817,0.34591243,2.2854738,1.6613545,1.3441859,250.17188
mol1858,O=C(Oc1cccc(NC(=O)c2ccccc2)c1)c1ccccc1,153,14,0.5,1,7,3.5638878,8.8508244,1517,33,18,39,56.333878,1.4444584,15,6,0.14634146,18,41,2,6,0.14634146,21,0,12.807649,11.082904,7.4592309,6.1427345,0,317.34399,24,0,0,20,0,0,0,1,3,0,0,26,16.777811,13.363597,11.720346,8.9326534,0,0.43739632,5.7004399,120,1.4188044,1.820201,-1.820201,0.16414063,0.17693785,11.116631,68.173927,0,8.6190128,0,27.65803,0,85.784325,85.784325,0,0,0,29.637598,0.13689101,0.81877381,0.63533074,0.093952283,0.18122616,0.36466923,0.087273881,259.47821,201.34314,29.774488,57.432518,115.5676,27.65803,1.822,-1.8200001,1.822,-1.8200001,0.16410539,0.17692308,0.81877381,0.63533074,0.093952283,0.18122616,0.36466923,0.087273881,259.47821,201.34314,29.774488,57.432518,115.5676,27.65803,0.16410539,0.17692308,18.781065,9.6297579,5.7619047,12.53642,6.304039,3.719332,3.2929199,48.707893,20.890104,9.3576488,2,0,0,1,16,27.133842,0,0,5.6825762,225.73601,45.319859,0,4.1581001,10.999887,31.014997,0,0,54.095581,0,0,247.00458,0,8.0001755,9.2237701,47.724434,10.999887,0,11.614578,20.767498,247.00458,13.004248,0,55.400002,0.72621721,316.91074,436.98221,4.4910002,4.4931073,-170.57762,-1125.1176,-20.93359,-8.8299198,8.8299198,-0.45359999,81.373001,10.747595,-1.3114434,55.53896,0.077326417,-4.1691446,1.4430441,4.2397156,0.21050204,9.3263617,56.850403,3.9413924,-170.88492,-1112.9824,-27.215389,-8.7635098,8.7635098,-0.35508001,0.54722464,6846.499,4.6448226,4.3124828,-157.94661,-1101.9139,-29.035919,-8.7449799,8.7449799,-0.52380002,598.38959,313.30856,285.08102,534.14508,64.244514,570.84821,518.84747,28.227543,52.000744,0.52358627,0.47641373,0.89263767,0.10736235,0.95397419,0.867073,343.08838,1.0124129,0.049610373,4.6410904,1.8157755,1.033728,313.45312
mol1860,S(C)c1[nH0][nH0](c(N)c1C(=O)OCC)C(=O)c1cccc([N+](=O)[O-])c1,153,12,0.5,1,6,3.3220642,8.8887978,1340,39,11,38,73.205666,1.9264649,14,10,0.25641027,11,39,3,10,0.25641027,25,0,13.701486,8.5165081,8.0148897,3.5284741,0,350.35498,24,0,0,14,0,0,0,4,5,0,1,25,17.853006,9.5769854,11.400285,4.6734333,0,0.42571631,5.643856,120,2.0537131,2.2401793,-2.2401793,0.13369395,0.13908111,52.310665,44.571644,39.31274,0,0,34.357582,0,51.726322,12.254904,19.760618,9.4210396,0,67.716011,2.503756,0.6868335,0.48926443,0.21027957,0.31316653,0.51073557,0.10288695,229.35793,163.38264,70.219765,104.57735,170.55263,34.357582,2.2379999,-2.24,2.2379999,-2.24,0.13360143,0.13928571,0.6868335,0.48926443,0.21027957,0.31316653,0.51073557,0.10288695,229.35793,163.38264,70.219765,104.57735,170.55263,34.357582,0.13360143,0.13928571,20.313601,9.087347,4.6011772,15.632656,6.9078798,3.4667938,4.4995213,45.285103,23.992899,8.726757,3,0,0,1,11,36.554882,0,0,17.742489,174.29114,90.658562,0,1.7326,32.897186,38.529442,10.999887,71.861267,54.095581,32.81308,0,70.572739,0,70.630226,8.7202797,65.809937,18.439579,52.056915,6.37115,5.0846677,103.46992,33.930508,97.236732,133.03,0.86502355,333.93527,405.02365,2.8069999,5.0569129,-199.65181,-1321.1699,-11.31486,-8.4875202,8.4875202,-1.65562,54.956955,10.689384,-3.6031702,33.397522,0.078047521,-7.9324875,1.8488812,3.6044486,1.195852,5.3386717,37.000694,4.973815,-201.71439,-1312.3827,-36.220791,-9.3789396,9.3789396,-1.6327,1.3190268,5895.4814,4.1020927,5.6617131,-180.97868,-1286.368,-42.52076,-8.8370199,8.8370199,-1.83103,571.50281,330.98431,240.51846,408.19193,163.31087,740.74292,538.76135,90.465851,201.98154,0.57914734,0.42085266,0.71424311,0.28575692,1.2961317,0.94270998,340.25888,1.1713274,0.068942197,3.3976877,2.5269616,0.89212561,299.10938
mol1862,O=[N+]([O-])c1cccc(c1)c1oc(cc1)C=C(C(=O)C)C(=O)C,153.5,11,0.45454547,0.83333331,6,3.35114,8.6083422,1141,31,11,35,55.809547,1.5945585,13,7,0.19444445,11,36,4,8,0.22222222,21,0,12.029907,9.5414515,6.464653,5.059401,1,299.28198,22,0,0,16,0,0,0,1,5,0,0,23,16.275656,10.991199,10.379918,6.9206867,0,0.4530769,5.523562,110,1.8498659,1.7010863,-1.7010863,0.15978105,0.26771587,52.310665,36.094276,16.917038,16.917038,0,6.6995511,0,74.260063,24.509808,0,0,0,61.064888,2.503756,0.75875825,0.55733365,0.21824114,0.24124175,0.44266635,0.023000611,221.0089,162.33852,63.568645,70.268196,128.93857,6.6995511,1.704,-1.7,1.704,-1.7,0.15962441,0.26764706,0.75875825,0.55733365,0.21824114,0.24124175,0.44266635,0.023000611,221.0089,162.33852,63.568645,70.268196,128.93857,6.6995511,0.15962441,0.26764706,18.340265,8.203125,4.9967127,12.27725,5.3760047,3.2244384,3.0001161,41.938309,19.29969,7.9877396,2,0,0,0,12,27.133842,0,0,0,177.92148,76.96843,0,3.4161999,0,18.460838,47.724434,50.935009,5.4488211,12.692922,0,114.4935,17.643185,69.408775,8.0137396,64.317398,0,50.935009,8.6343956,11.391144,105.85911,29.018406,66.652031,93.099998,0.79074383,291.2771,378.4816,2.5280001,3.5372772,-174.78877,-1069.2229,-20.11767,-9.2052498,9.2052498,-1.53174,49.966858,9.0982952,-7.1913686,27.413464,0.067705132,-9.6124773,0.80096328,3.103075,0.28719023,9.4833536,34.604832,3.5090275,-175.25308,-1061.5413,-22.858311,-9.21031,9.21031,-1.54173,0.89106798,5614.8154,4.3313913,3.7515552,-161.39322,-1047.0767,-48.836971,-9.2756796,9.2756796,-1.55395,532.64557,278.19055,254.45502,388.21133,144.43422,474.03668,432.57352,23.735533,41.463169,0.52228081,0.47771922,0.72883618,0.27116385,0.88996649,0.81212264,312.39709,1.0913987,0.040182747,4.0918393,1.5052074,0.82023519,274.21875
mol1863,O=C1N(N=C(C)C1=Cc1ccccc1O)c1ccccc1,153.5,11,0.45454547,0.83333331,6,3.1924453,8.4893274,933,32,12,35,52.735069,1.5067163,14,4,0.10810811,12,37,3,5,0.13513513,22,0,11.523392,9.7735023,6.6139355,5.3153839,0,278.311,21,0,0,17,0,0,0,2,2,0,0,23,14.819627,11.53517,10.164703,7.5268402,0,0.48250595,5.523562,110,1.6056552,1.5032341,-1.5032341,0.18679857,0.23898126,15.004698,66.720024,0,0,10.324173,12.949531,0,67.767296,73.529427,0,9.4210396,0,13.566921,7.7675405,0.83898914,0.62101358,0.07700564,0.16101088,0.37898639,0.084005237,232.44247,172.05222,21.334461,44.608166,104.99842,23.273705,1.502,-1.503,1.502,-1.503,0.18708389,0.23885562,0.83898914,0.62101358,0.07700564,0.16101088,0.37898639,0.084005237,232.44247,172.05222,21.334461,44.608166,104.99842,23.273705,0.18708389,0.23885562,15.879017,7.0507812,3.5045972,10.854949,4.7194128,2.3078995,2.4394755,43.059101,18.242899,8.1206617,3,0,0,1,13,22.987961,0,0,0,191.91048,34.807152,13.566921,3.1982999,28.387018,8.0155315,23.862217,0,3.185575,19.848583,0,158.78867,17.643185,41.326191,8.3120804,23.862217,42.048233,3.0017917,11.614578,2.7567475,158.78867,25.658716,33.326015,52.900002,0.72773278,277.05063,382.4357,3.582,3.308727,-148.32849,-976.2301,56.74548,-8.4233503,8.4233503,-0.72716999,71.945244,22.038052,-0.31323397,39.172447,0.0076776939,-3.0092981,0.026931066,4.0331788,0.20924358,6.6669602,39.485683,3.2156801,-148.65002,-972.4621,15.69182,-8.4134998,8.4134998,-0.7518,0.36175796,3535.1462,3.5640066,3.2900853,-136.12959,-955.74097,27.41218,-8.4767103,8.4767103,-0.90186,516.71753,301.94061,214.7769,454.45639,62.261131,453.51483,322.80969,87.163719,130.70512,0.58434367,0.41565633,0.87950647,0.12049355,0.87768424,0.62473142,300.99374,1.0025837,0.082732975,3.4280427,2.014607,0.98601961,277.59375
mol1865,Brc1ccc(NC(=O)CNc2ccccc2)cc1,153.5,12,0.5,1,6,3.340755,7.9923563,723,21,12,31,50.171402,1.6184323,13,5,0.15625,12,32,1,5,0.15625,19,0,11.275469,7.9032593,6.3752623,4.0856042,0,305.17499,18,0,1,14,0,0,0,2,1,0,0,19,12.794683,9.3804693,8.7371836,5.857738,0,0.52150291,5.2479277,86,1.5848485,1.3622278,-1.3622278,0.17575711,0.23863839,15.65131,60.111572,8.6190128,8.6190128,12.949531,0,0,73.529427,80.389565,0,0,0,13.703812,0.13689101,0.9021219,0.61291003,0.050567012,0.097878128,0.38708994,0.047311116,246.91989,167.75969,13.840703,26.790234,105.95044,12.949531,1.364,-1.3609999,1.364,-1.3609999,0.17521994,0.238795,0.9021219,0.61291003,0.050567012,0.097878128,0.38708994,0.047311116,246.91989,167.75969,13.840703,26.790234,105.95044,12.949531,0.17521994,0.238795,14.409972,7.5555553,5.2674899,11.877693,6.1518812,4.2500768,4.059453,39.36031,17.779692,7.6596079,1,0,0,2,12,13.566921,0,0,11.365152,208.45302,26.348633,0,3.573,0,41.280285,23.862217,18.439579,0,0,0,161.84377,0,51.46759,7.8427401,23.862217,0,0,0,44.590099,158.78867,23.698362,45.954094,41.130001,0.85857695,273.71011,355.44281,3.132,2.9258814,-132.61804,-761.25482,27.921749,-8.6761904,8.6761904,-0.21984001,58.804932,11.116458,-0.68749583,36.029972,0.0048774309,-3.2503378,0.61229014,3.2769346,2.194133,7.7643986,36.717468,4.5732102,-132.55261,-757.5127,32.016029,-8.8108501,8.8108501,-0.15827,0.5617488,6512.04,4.6193838,2.4961419,-122.71656,-745.72479,23.579,-8.8324804,8.8324804,-0.25867999,513.03394,246.89853,266.13538,475.99774,37.036179,336.76959,362.21027,19.236856,25.440666,0.48125187,0.5187481,0.92780948,0.072190508,0.65642756,0.70601618,291.22476,1.1956657,0.06797111,3.9442639,1.2008666,1.0283197,255.23438
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mol1881,FC(F)(F)C1=NNC(=O)C1=NNc1cccc(C)c1,154.5,9,0.44444445,0.80000001,5,3.078728,8.1944304,732,26,6,28,55.267979,1.9738563,9,4,0.13793103,6,29,3,5,0.1724138,20,0,9.7459698,6.309401,5.236865,3.0713673,0,270.21399,19,0,0,11,0,3,0,4,1,0,0,20,14.043606,7.2151785,8.876029,4.1656852,0,0.5023343,5.321928,98,1.8686414,1.8205496,-1.8205496,0.24066666,0.14500944,19.495708,17.061544,0,30.637129,0,12.949531,9.0455017,45.466026,24.509808,0,58.44334,3.8753545,13.566921,0,0.83221799,0.62055272,0.074206389,0.16778202,0.37944728,0.093575634,195.61356,145.86145,17.442276,39.437309,89.189415,21.995033,1.821,-1.819,1.821,-1.819,0.24052718,0.14513469,0.83221799,0.62055272,0.074206389,0.16778202,0.37944728,0.093575634,195.61356,145.86145,17.442276,39.437309,89.189415,21.995033,0.24052718,0.14513469,15.39,6.1854935,3.9861591,11.16959,4.4020677,2.7935486,2.5878572,32.234138,15.725863,6.1442437,3,0,0,2,10,32.409,0,0,18.842079,139.62238,33.048183,0,1.81102,17.888229,36.420025,23.862217,0,3.185575,33.326015,0,70.572739,0,80.963104,6.38694,23.862217,78.206352,25.647745,3.185575,20.644976,70.572739,10.772279,33.326015,65.849998,0.9080404,235.05086,297.57925,2.3157599,3.9746106,-179.24937,-958.12164,-68.409439,-9.0039301,9.0039301,-1.34172,58.762779,24.732023,2.7591951,25.188848,0.00033768543,-5.45158,-0.43224263,2.5148413,0.74785155,6.7589698,22.429653,4.0664058,-178.71906,-953.3623,-92.999817,-9.0782204,9.0782204,-1.47288,0.32973748,3327.9277,3.5094013,4.4850655,-160.6172,-920.63123,-89.803467,-8.9742403,8.9742403,-1.5581501,452.685,201.34174,251.34325,395.38107,57.303905,366.64331,457.19336,50.001503,90.550049,0.4447723,0.5552277,0.87341326,0.12658671,0.80993038,1.0099592,253.64058,1.2153838,0.012073184,3.4271894,1.6786954,0.37657285,222.32812
mol1885,O=C(N1c2cc3ccc([nH0]c3cc2CCC1C)C)c1ccccc1,154.5,12,0.5,1,6,3.2355413,8.8913765,1262,42,16,44,59.537762,1.3531309,20,4,0.08510638,17,47,1,4,0.08510638,29,0,13.990392,12.687716,8.4219704,7.0652199,0,316.40399,24,0,0,21,0,0,0,2,1,0,0,27,16.681435,14.396976,11.63103,9.2371836,0,0.44886449,5.7548876,132,1.4924737,1.396855,-1.396855,0.18551339,0.21844085,63.616001,49.353413,0,0,0,12.949531,0,118.38104,49.019615,0,0,0,19.249496,0,0.89698589,0.59714848,0.061584774,0.10301411,0.40285155,0.041429337,280.37006,186.65015,19.249496,32.199028,125.91895,12.949531,1.397,-1.397,1.397,-1.397,0.18539728,0.21832499,0.89698589,0.59714848,0.061584774,0.10301411,0.40285155,0.041429337,280.37006,186.65015,19.249496,32.199028,125.91895,12.949531,0.18539728,0.21832499,17.415638,7.3188691,3.4855967,12.537607,5.1873021,2.4427755,2.7098482,53.297859,26.122141,9.6516953,2,0,0,0,17,19.249496,0,0,0,246.03551,33.048183,0,4.5246902,3.1243138,22.044313,3.9819686,0,32.990112,18.868406,0,163.50577,18.868406,69.408775,9.7514496,23.862217,16.78553,3.1243138,13.109866,7.4738488,196.52547,5.2587838,66.652031,33.200001,0.69001555,312.56909,458.54617,4.401,2.0974581,-160.3286,-1241.181,43.538319,-8.4677801,8.4677801,-0.47334,82.095566,8.2565641,-1.7037045,58.205681,0.25662524,-0.059835721,1.8414433,6.2026472,0.15119675,7.3326082,59.909386,2.2445657,-160.59357,-1230.0415,33.23835,-8.5603504,8.5603504,-0.61120999,0.38257179,3945.9211,3.5314512,1.9449354,-148.0499,-1216.9596,21.47883,-8.5339603,8.5339603,-0.65476,562.02789,357.37985,204.64803,525.18616,36.841705,499.25967,285.89328,152.73184,213.36639,0.6358757,0.36412433,0.9344486,0.065551385,0.88831836,0.50868165,344.91254,0.98038518,0.1533352,2.9540713,2.4708965,1.1567563,322.73438
mol1886,N1c2ccc(C)cc2C(c2ccccc2)C1c1ccccc1,154.5,9,0.44444445,0.80000001,5,2.9705195,8.6651487,960,35,18,41,46.710342,1.1392766,19,3,0.06818182,18,44,0,3,0.06818182,26,0,12.660254,12.160254,7.7974348,7.25876,0,285.38998,22,0,0,21,0,0,0,1,0,0,0,25,14.940947,14.23384,10.8265,10.010003,0,0.47938794,5.643856,120,1.551053,1.2105708,-1.2105708,0.10601769,0.23113611,26.907055,59.715405,8.6190128,0,0,0,0,37.628201,149.26738,0,0,0,0.13689101,0,0.99951506,0.66259205,0.00048495797,0.00048495797,0.33740795,0,282.13705,187.03247,0.13689101,0.13689101,95.24147,0,1.211,-1.209,1.211,-1.209,0.10569777,0.23159637,0.99951506,0.66259205,0.00048495797,0.00048495797,0.33740795,0,282.13705,187.03247,0.13689101,0.13689101,95.24147,0,0.10569777,0.23159637,15.5232,6.8571429,3.1653478,10.952841,4.7506928,2.1640348,2.3651628,50.729069,21.430933,9.1583309,0,0,0,1,20,0,0,0,5.6825762,252.66113,6.6995511,0,5.3892202,0,18.01075,0,0,12.7423,0,4.4107962,229.36139,3.9819686,36.082764,9.2380695,0,0,0,21.135065,20.767498,229.36139,0,33.326015,12.03,0.65682954,282.27396,434.49628,5.348,1.2448152,-136.84512,-1044.0205,87.290627,-7.97085,7.97085,0.36212,82.010422,16.597862,0.44191554,47.414162,0.058197737,0.17396194,0.1454535,6.5383492,0.12859784,11.256397,46.972244,1.5954827,-136.99611,-1037.4041,81.408279,-8.1433897,8.1433897,0.091090001,0.11118262,3193.4595,3.3451171,1.2740381,-127.57297,-1025.4952,77.721611,-7.9012499,7.9012499,0.17924,538.43744,337.99713,200.44028,536.82074,1.6166642,409.31454,242.33231,137.55685,166.98224,0.6277371,0.3722629,0.99699748,0.0030025106,0.76018959,0.45006585,327.80984,0.92541724,0.16639343,3.0534267,1.9066374,1.2455341,308.39062
mol1888,BrC1(Br)C(=O)C2CCC(C)(C1=O)C2(C)C,155,5,0.40000001,0.66666669,3,2.1194403,7.5917568,284,35,0,29,45.524731,1.5698184,14,3,0.1,0,30,2,3,0.1,28,0,12.235983,7.4915638,6.7113614,4.3391519,0,338.039,15,0,2,11,0,0,0,0,2,0,0,16,11.646264,7.6462646,6.6545362,4.4998355,0,0.59002918,5,90,2.5207465,0.96302193,-0.96302193,0.20368008,0.3055411,59.715405,0,0,16.917038,0,0,0,17.402626,143.49274,0,0,0,27.133842,0,0.89747727,0.71045125,0.10252276,0.10252276,0.28954872,0,237.5278,188.02921,27.133842,27.133842,76.632446,0,0.96399999,-0.963,0.96399999,-0.963,0.2033195,0.30529594,0.89747727,0.71045125,0.10252276,0.10252276,0.28954872,0,237.5278,188.02921,27.133842,27.133842,76.632446,0,0.2033195,0.30529594,11.484375,2.8133175,1.090319,13.949409,3.4657648,1.3586003,3.2230246,36.399101,19.800898,6.4834924,2,0,0,0,11,27.133842,0,0,0,209.30058,16.917038,0,3.0668001,0,11.375222,47.724434,0,4.4107962,0,0,0,37.736813,191.88623,6.5211,47.724434,0,4.4107962,0,0,37.736813,11.375222,191.88623,34.139999,1.072603,264.66165,315.15762,3.14236,4.8528414,-127.67384,-755.16852,40.230011,-6.6956501,6.6956501,-2.5687699,249.94798,132.14075,1.5260469,69.109779,0.035710167,-2.078407,3.2123044,29.093679,0.058794308,16.469408,67.561005,4.6198325,-127.48413,-738.24878,47.555431,-6.84303,6.84303,-3.35864,0.64609349,2087.6392,2.4851027,4.2670693,-121.84903,-748.09058,23.90497,-6.6863599,6.6863599,-2.79197,398.75327,166.8484,231.90486,343.02231,55.730957,160.84186,223.32437,65.056465,62.482525,0.41842517,0.58157486,0.860237,0.13976301,0.40336186,0.56005657,235.34241,1.4385594,0.42686188,1.7286798,1.5974469,1.1294272,234.98438
mol1891,O=C1CC2(C)CC(OC(=O)C)CCC2(C)C2CCC3(C)C(=O)CCC3C12,155,12,0.5,1,6,3.2321231,9.1210279,1470,56,0,58,73.655403,1.2699207,32,6,0.098360658,0,61,3,6,0.098360658,58,0,16.599249,14.966255,10.339205,9.2870054,1,360.49399,26,0,0,22,0,0,0,0,4,0,0,29,18.905413,15.198306,12.105626,9.5570793,0,0.42228913,5.8579812,154,1.6299874,1.6454042,-1.6454042,0.15758801,0.18965894,168.37727,9.1703148,16.917038,0,0,14.708499,0,52.207878,56.243034,0,0,0,40.700764,2.503756,0.83949989,0.42029774,0.11973697,0.16050009,0.57970226,0.040763125,302.91553,151.65543,43.204517,57.913017,209.17313,14.708499,1.648,-1.645,1.648,-1.645,0.15716019,0.18966566,0.83949989,0.42029774,0.11973697,0.16050009,0.57970226,0.040763125,302.91553,151.65543,43.204517,57.913017,209.17313,14.708499,0.15716019,0.18966566,19.322235,6.25,2.7036734,17.33452,5.5815978,2.4066899,3.7213197,63.265377,39.772625,9.9328098,3,0,0,0,19,40.700764,0,0,0,259.18588,34.129295,0,4.099,0,19.120686,89.055183,0,13.232388,0,0,0,150.94725,133.30406,9.7294998,82.58654,0,13.232388,6.4686494,0,150.94725,19.120686,133.30406,60.439999,0.70691818,360.82855,509.95151,3.0280001,5.0432801,-196.91666,-1714.4181,-192.07265,-10.05339,10.05339,0.79877001,96.618523,25.984043,-3.4153643,44.912617,0.04268745,-5.6635346,0.50138944,11.692246,0.084595278,13.485543,48.32798,4.4181814,-197.50896,-1683.1766,-127.53901,-10.41052,10.41052,0.55466002,0.90896428,5739.1343,3.9900117,4.9135289,-185.46494,-1694.5981,-196.08649,-10.30733,10.30733,0.72464001,571.51715,428.67883,142.8383,480.94202,90.575134,706.46271,234.96901,285.84052,471.49371,0.7500717,0.2499283,0.8415181,0.15848191,1.2361182,0.41113207,377.21591,1.0029393,0.11811484,3.6124487,1.4718678,1.2415206,359.4375
mol1894,O=C(OCC1c2ccccc2c2ccccc21)NC(CO)C(=O)N,155,11,0.45454547,0.83333331,6,3.3531473,8.8730059,1393,38,12,42,66.360031,1.5800008,18,9,0.20454545,12,44,2,9,0.20454545,30,0,12.937025,10.187716,7.6318483,5.5872226,0,326.35199,24,0,0,18,0,0,0,2,4,0,0,26,17.104084,11.68987,11.613392,7.4494896,0,0.43739632,5.7004399,124,1.5696417,2.4408464,-2.4408464,0.14805287,0.16079742,4.2653861,85.352608,3.1459606,25.857038,23.273705,0,19.199511,8.8341589,98.03923,0,0,13.566921,16.070677,14.555551,0.72236621,0.48393831,0.14157178,0.27763376,0.51606172,0.136062,225.49438,151.06654,44.19315,86.666367,161.09421,42.473213,2.4419999,-2.4389999,2.4419999,-2.4389999,0.14782965,0.1607216,0.72236621,0.48393831,0.14157178,0.27763376,0.51606172,0.136062,225.49438,151.06654,44.19315,86.666367,161.09421,42.473213,0.14782965,0.1607216,18.781065,8.5895061,4.2332363,14.031412,6.329597,3.0886741,3.7005491,49.090275,23.509726,8.9550095,3,0,0,3,16,27.133842,0,0,23.425066,188.32715,34.652798,13.566921,1.3713,76.293167,12.57542,38.844074,41.852516,6.37115,0,4.4107962,147.51663,0,23.862217,8.8272896,58.724319,25.385227,18.01075,14.763915,39.268337,141.14548,54.427937,0,101.65,0.76068729,312.16074,429.02252,1.536,1.861941,-184.21655,-1279.6687,-113.53395,-8.7602901,8.7602901,-0.27167001,64.805847,22.870934,-5.6846299,33.646591,0.093942501,-2.9157054,-1.6428232,5.4801931,1.7590781,4.3570099,39.331223,1.7383205,-184.67039,-1264.3157,-103.60778,-8.7094603,8.7094603,-0.49138999,0.47247806,5514.4512,4.1106262,1.5485716,-169.513,-1254.3613,-110.85504,-8.8992996,8.8992996,-0.40507001,567.35706,340.15521,227.20186,441.94644,125.41065,830.65906,554.14532,112.95336,276.5137,0.59954345,0.40045655,0.77895641,0.2210436,1.4640851,0.97671354,345.3959,1.0611455,0.061225858,3.8350508,1.9612005,0.94893962,307.54688
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mol1899,O(C=Nc1[nH0]([nH0]cc1C#N)c1[nH0]c[nH0]c2[nH0]([nH0]cc21)C)CC,155,11,0.45454547,0.83333331,6,3.1713769,8.6415186,1031,34,14,34,57.848469,1.7014256,12,7,0.19444445,15,36,1,8,0.22222222,19,1,12.002465,8.0165081,6.51229,2.284457,0,296.29401,22,0,0,13,0,0,0,8,1,0,0,24,15.526733,9.1293917,10.75755,2.9318516,0,0.46637034,5.5849624,114,1.6865474,1.9993165,-1.9993165,0.088646904,0.16709523,48.831005,67.713211,75.271637,33.57169,0,0,0,18.747677,0,0,36.584568,17.047728,0,2.503756,0.93488729,0.24938694,0.06511274,0.06511274,0.75061309,0,280.71979,74.883728,19.551485,19.551485,225.38754,0,1.997,-1.998,1.997,-1.998,0.088632949,0.16716717,0.93488729,0.24938694,0.06511274,0.06511274,0.75061309,0,280.71979,74.883728,19.551485,19.551485,225.38754,0,0.088632949,0.16716717,16.84375,7.7134986,3.4404707,10.969952,4.9104638,2.1541712,2.4485252,40.483517,23.614485,7.8543558,6,0,0,0,10,53.632298,0,0,0,202.02199,36.075443,0,1.476184,0,70.450218,30.272099,68.587364,3.185575,16.78553,0,57.830437,0,68.551125,7.8200002,10.999887,118.2951,0,19.787321,8.9441147,51.214245,20.926258,85.495415,106.8,0.79844832,300.27127,371.08725,-0.058940001,6.5208631,-164.72777,-1076.463,212.90405,-9.5289097,9.5289097,-1.23466,35.599312,6.4977555,-2.957835,22.713099,0.034961235,-1.186666,0.62480378,3.1048534,1.0398569,2.6238391,25.670933,5.9125504,-165.11436,-1073.5365,123.93944,-9.6131201,9.6131201,-1.15868,0.57383353,3896.4163,3.6263628,6.6035614,-143.62091,-1040.3685,146.81235,-9.4847898,9.4847898,-1.48886,536.5545,401.74551,134.80899,501.8158,34.73872,802.28577,269.34839,266.93652,532.93744,0.74875063,0.2512494,0.93525594,0.064744063,1.495255,0.50199628,311.19086,1.0956732,0.034577373,3.3676717,2.3298016,0.62621832,270.42188
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mol1917,O=C(Oc1ccc(cc1)C=CC(=O)c1ccccc1)c1ccc(OC)cc1,155.5,18,0.5,1,9,3.8996887,9.1562271,2328,38,18,45,60.032814,1.3340626,18,8,0.17021276,18,47,3,9,0.19148937,26,0,14.793247,13.160254,8.392971,6.9641018,1,358.39301,27,0,0,23,0,0,0,0,4,0,0,29,19.062267,15.648053,13.152199,10.065646,0,0.40063059,5.8579812,134,1.2956247,1.8632846,-1.8632846,0.16034599,0.18671969,29.414736,93.693985,0,8.458519,0,14.708499,0,87.992867,98.03923,0,0,0,29.637598,2.503756,0.87145025,0.59863889,0.088191591,0.12854975,0.40136114,0.04035816,317.59933,218.17345,32.141354,46.849854,146.27574,14.708499,1.863,-1.864,1.863,-1.864,0.16049382,0.18669528,0.87145025,0.59863889,0.088191591,0.12854975,0.40136114,0.04035816,317.59933,218.17345,32.141354,46.849854,146.27574,14.708499,0.16049382,0.18669528,21.702734,11.253463,6.7795382,14.711287,7.5037894,4.465456,4.0885334,55.690273,25.425726,10.536901,2,0,0,0,19,27.133842,0,0,0,279.41147,45.091568,0,4.8105001,21.999775,13.433075,0,0,57.281158,35.383869,0,247.00458,17.643185,10.486856,10.4201,47.724434,21.999775,0,20.043581,0,247.00458,31.07626,35.383869,52.599998,0.71859354,364.44919,498.74231,5.6160002,4.9979992,-193.9082,-1314.3622,-43.959179,-9.3476496,9.3476496,-0.65815002,99.78965,18.394909,-1.1061926,61.28194,0.077070162,-3.0946782,1.6216742,4.6573577,0.2207858,13.756694,62.388134,4.6700759,-194.31256,-1303.1538,-51.35923,-9.2380304,9.2380304,-0.52929997,0.63136244,11515.156,5.6683307,4.6884346,-181.02641,-1292.907,-49.920658,-9.4214602,9.4214602,-0.69967997,665.59955,373.26077,292.33878,590.95862,74.640923,695.38483,544.91949,80.921997,150.46535,0.56078881,0.43921119,0.88785911,0.11214088,1.0447495,0.8186897,391.79578,1.0101357,0.032512173,5.8355346,1.2833748,1.052213,354.79688
mol1919,s1cc([nH0]c1C(=NNc1cc(C)ccc1C)C#N)c1ccc(OC)cc1,155.5,15,0.46666667,0.875,8,3.664351,9.0804291,1894,38,17,44,70.717781,1.6072222,18,9,0.19565217,17,46,1,10,0.2173913,27,1,15.593436,12.118802,8.8979616,5.5980763,0,362.457,26,0,0,20,0,0,0,4,1,0,1,28,18.518297,13.982763,12.600886,7.7371836,0,0.41210872,5.8073549,132,1.4429041,1.7182894,-1.7182894,0.10547295,0.20247576,57.289524,70.75293,20.299505,35.079182,0,0,0,80.885689,63.25058,0,31.038883,0,5.6825762,2.503756,0.97768068,0.49991867,0.022319302,0.022319302,0.5000813,0,358.59628,183.36148,8.1863317,8.1863317,183.42114,0,1.719,-1.7180001,1.719,-1.7180001,0.10529377,0.20256111,0.97768068,0.49389729,0.022319302,0.022319302,0.50610274,0,358.59628,181.15294,8.1863317,8.1863317,185.62968,0,0.10529377,0.20256111,20.727041,9.9722996,5.5177011,15.075075,7.1532555,3.918824,4.1475329,55.304276,26.513725,10.626235,3,0,0,1,16,32.846104,0,0,9.4210396,269.6051,39.736542,0,4.7753239,10.999887,37.430504,0,47.661102,7.3007236,52.046875,0,145.26062,0,105.92989,10.57907,0,75.507782,0,29.145899,26.587299,139.3183,2.7567475,133.31358,70.300003,0.7428866,366.78262,487.90353,4.3740001,0.55713642,-179.85655,-1281.312,121.09674,-8.3232403,8.3232403,-0.85953999,81.137489,18.840502,1.0327332,52.72118,0.018103156,-2.1489165,0.98455572,4.5335822,0.56890434,4.0395699,51.688446,1.6728637,-181.60756,-1280.3264,102.12373,-8.5761499,8.5761499,-1.08708,0.62707841,7803.9404,4.6401148,1.9765121,-163.56868,-1252.0074,117.9359,-8.6294003,8.6294003,-1.29188,652.17853,402.85489,243.6257,636.10687,16.071621,692.50757,418.54895,159.22919,273.95862,0.61770648,0.37355679,0.975357,0.024642978,1.0618374,0.64177054,389.46088,1.0228063,0.0071017616,4.6513519,2.3469489,0.3919785,354.375
mol1922,Cc1ccc2c(CCC3C2CCC2CCCCC23C)c1C,156,10,0.5,1,5,2.9683859,8.5078001,816,43,6,51,49.848309,0.97741783,30,3,0.055555556,6,54,0,3,0.055555556,48,0,14.043606,14.043606,9.2001419,9.2001419,0,282.47101,21,0,0,21,0,0,0,0,0,0,0,24,14.612519,14.612519,10.110009,10.110009,0,0.49641782,5.5849624,122,1.5913051,0.89704651,-0.89704651,0.069176435,0.065812886,119.43081,8.5307722,0,0,0,0,0,98.537392,60.66011,0,0,0,0,0,1,0.55438787,0,0,0.44561216,0,287.15909,159.19751,0,0,127.96158,0,0.90100002,-0.89700001,0.90100002,-0.89700001,0.06881243,0.065774806,1,0.55438787,0,0,0.44561216,0,287.15909,159.19751,0,0,127.96158,0,0.06881243,0.065774806,14.583333,5.2739224,2.1421487,12.967774,4.6606522,1.8840581,2.8780134,56.963791,32.796211,8.9035444,0,0,0,0,21,0,0,0,0,261.77008,0,0,5.9397101,0,0,0,0,21.563892,18.868406,4.4107962,35.286369,132.07884,99.978043,8.9766998,0,0,8.8215923,17.153095,0,186.23361,0,99.978043,0,0.62270486,287.15909,453.61938,8.7344999,0.439502,-134.61011,-1149.4838,-40.78693,-8.8993702,8.8993702,0.57388997,64.056847,8.139823,-0.71209884,48.477062,0.036797605,0.22660762,0.37632748,9.6429586,0.023426963,-2.6161182,49.189159,0.071540199,-134.91563,-1132.8307,-2.97491,-9.1192999,9.1192999,0.11354,0.036226649,3518.9778,3.5295663,0.45683038,-128.05371,-1135.9543,-36.22905,-9.0444803,9.0444803,0.43424001,520.20575,387.46021,132.74553,520.20575,0,349.10165,119.07274,254.71469,230.02892,0.74482113,0.2551789,1,0,0.67108381,0.22889547,331.3811,0.88919109,0.097776577,3.4690318,1.5881857,1.08474,317.67188
mol1928,Brc1cc(Br)c(NC(=O)C)c(c1)C(=O)c1ccccc1,156,9,0.44444445,0.80000001,5,2.9684396,8.381525,778,30,12,31,52.922977,1.7071929,11,5,0.15625,12,32,2,5,0.15625,18,0,13.785871,8.5414515,7.4375935,4.5653839,0,397.06598,20,0,2,15,0,0,0,1,2,0,0,21,14.698306,9.9911995,9.4860706,6.3601732,0,0.48464775,5.3923173,100,2.0724006,1.3353509,-1.3353509,0.16637878,0.24328128,40.465332,36.557255,0,17.077532,12.949531,0,0,68.134659,104.89937,0,0,0,27.133842,0.13689101,0.86914045,0.65170616,0.088727318,0.13085957,0.34829384,0.042132244,267.13416,200.30476,27.270733,40.220264,107.04964,12.949531,1.335,-1.336,1.335,-1.336,0.16629213,0.24326347,0.86914045,0.65170616,0.088727318,0.13085957,0.34829384,0.042132244,267.13416,200.30476,27.270733,40.220264,107.04964,12.949531,0.16629213,0.24326347,16.371881,7.3198571,4.25,14.890761,6.6226807,3.8304293,4.9308381,42.538723,17.181276,8.6080084,2,0,0,1,14,27.133842,0,0,5.6825762,236.23911,28.107601,0,4.5475998,0,28.957146,23.862217,0,30.233366,0,0,129.6125,0,127.99095,8.7468204,47.724434,0,0,6.37115,26.877707,123.50229,10.946395,125.2342,46.169998,1.0084184,307.3544,393.75122,4.3779998,4.4340639,-157.20412,-954.49786,0.34869,-9.5288696,9.5288696,-0.95134997,79.603027,12.389685,-1.9168831,39.809078,0.58300883,-2.6484022,1.7054465,3.4403963,1.0162702,21.675415,41.725964,4.3865638,-156.92845,-949.42914,-7.5545602,-9.8611603,9.8611603,-0.97351003,0.77817518,5114.833,3.5890903,4.1803036,-147.5336,-936.00238,-3.7841599,-9.3605404,9.3605404,-0.99484003,530.30469,211.65103,318.65369,467.27426,63.030434,282.55411,425.72131,107.00266,143.16721,0.39911211,0.60088789,0.88114297,0.11885701,0.53281468,0.80278623,314.76965,1.3542352,0.093308695,3.1292944,1.7635088,0.95588911,293.20312
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mol1935,[Cl-].O=C(C=Cc1ccc([N+])cc1)c1ccccc1,156,11,1,0,0,3.2061777,7.8326354,594,21,12,32,48.093674,1.5029273,14,4,0.125,12,32,2,5,0.15625,18,0,10.600101,8.350853,5.4504118,4.8927345,1,259.73599,18,0,0,15,1,0,0,1,1,0,0,18,12.087576,10.087576,8.2540197,7.0993195,0,0.50325835,5.1699252,82,7.5437129e-08,2.0894668,-2.0894668,0.16788624,0.478591,2.2085397,46.919247,6.6995511,8.458519,0,0,25.857038,63.483059,73.529427,0,0,0,13.566921,42.27412,0.71131057,0.68146986,0.19732065,0.28868943,0.31853017,0.091368787,201.29834,192.85352,55.841038,81.698082,90.142899,25.857038,2.092,-2.0899999,2.092,-2.0899999,0.16778202,0.47846889,0.71131057,0.59486163,0.19732065,0.28868943,0.40513834,0.091368787,201.29834,168.34372,55.841038,81.698082,114.6527,25.857038,0.16778202,0.47846889,16.055555,8.2268429,5.2674899,11.8581,5.9580197,3.7596126,3.9250443,39.817101,14.942898,7.7727089,1,1,1,0,13,13.566921,41.168686,17.742489,17.742489,178.31052,15.158071,0,-0.5399,85.398682,5.6876111,0,0,30.233366,0,0,176.43184,17.643185,2.7567475,6.8796601,76.363708,0,32.897186,6.37115,2.7567475,176.43184,23.330795,0,44.709999,0.7300002,282.99643,355.80261,4.322,5.4028759,-130.67442,-759.33649,13.54546,-9.1855497,9.1855497,-0.48982,25.965759,6.6639266,-42.279903,6.5008512,0.056519166,-34.725323,0.51793027,3.1759179,0.38160458,9.0506134,48.780754,4.6314054,-130.02512,-736.75812,18.84956,-8.9030199,8.9030199,-0.34637001,3.3728175,4320.2583,4.0783901,6.9099236,-119.89155,-745.33936,8.7734404,-9.5689497,9.5689497,-0.64126003,520.05023,258.9696,231.51756,375.74902,144.30122,541.76447,483.8717,27.452053,57.892731,0.49797037,0.44518307,0.72252446,0.27747554,1.041754,0.93043262,296.20929,1.0043565,0.081408732,3.7292237,1.4497308,1.0640302,258.60938
mol1936,O=C(Nc1ccc(C)cc1)c1ccccc1,156,10,0.5,1,5,3.053201,7.6684985,478,20,12,29,39.472763,1.3611298,13,4,0.13333334,12,30,1,4,0.13333334,17,0,9.1044006,8.1961527,5.1861749,4.4820509,0,211.26399,16,0,0,14,0,0,0,1,1,0,0,17,11.380469,9.6733618,7.7540202,6.3601732,0,0.56510133,5.0874629,78,1.7244143,1.1519401,-1.1519401,0.22251163,0.27965307,21.704248,38.388474,0,8.6190128,0,12.949531,0,67.767296,63.483059,0,0,0,13.566921,0.13689101,0.88238513,0.63964826,0.060471661,0.11761487,0.36035174,0.0571432,199.96208,144.95416,13.703812,26.653343,81.66127,12.949531,1.154,-1.151,1.154,-1.151,0.22183709,0.27975672,0.88238513,0.63964826,0.060471661,0.11761487,0.36035174,0.0571432,199.96208,144.95416,13.703812,26.653343,81.66127,12.949531,0.22183709,0.27975672,12.456747,6.0743804,3.7692308,8.4477739,4.0011735,2.4287112,2.1125631,35.210308,15.829691,6.5804362,1,0,0,1,12,13.566921,0,0,5.6825762,176.10197,19.649082,0,3.2473199,0,23.269535,0,0,30.233366,0,0,158.78867,0,36.082764,6.5574198,23.862217,0,0,6.37115,20.767498,158.78867,5.2587838,33.326015,29.1,0.68112737,226.61543,310.16812,3.1570001,3.2335482,-108.32827,-625.71075,13.03863,-8.5739498,8.5739498,-0.3856,49.080532,5.924881,-1.0900123,38.56461,0.00033938317,-3.0226295,1.2213161,3.4567246,1.4215034,-0.087338097,39.654621,3.3136899,-108.49812,-622.21692,18.255329,-8.5965204,8.5965204,-0.50768,0.46404672,2646.103,3.5390821,3.1430647,-100.36307,-612.47095,6.7804899,-8.5436296,8.5436296,-0.50805002,453.99582,249.87381,204.12201,418.49991,35.495895,288.35437,234.94443,45.751801,53.409943,0.55038792,0.44961208,0.9218145,0.078185514,0.63514763,0.5175035,248.41641,0.93253988,0.0037117552,3.8493688,1.3893639,0.23451962,226.54688
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mol1943,S=C(Nc1ccccc1)c1ccc(OC)cc1,156.5,11,0.45454547,0.83333331,6,3.1707642,7.8393459,576,22,12,30,45.798031,1.5266011,13,5,0.16129032,12,31,1,5,0.16129032,18,0,10.329145,8.1961527,5.7067957,3.9820509,0,243.33,17,0,0,14,0,0,0,1,1,0,1,18,12.087576,9.6733618,8.2920246,5.7828231,0,0.54234898,5.1699252,82,1.7134372,1.1040117,-1.1040117,0.12018224,0.31513429,31.697208,59.64315,40.003525,0,0,0,0,59.903767,61.274521,0,0,0,0.13689101,2.503756,0.98965114,0.48525462,0.010348871,0.010348871,0.51474541,0,252.52217,123.81893,2.6406472,2.6406472,131.34389,0,1.103,-1.105,1.103,-1.105,0.12058023,0.31493214,0.98965114,0.48525462,0.010348871,0.010348871,0.51474541,0,252.52217,123.81893,2.6406472,2.6406472,131.34389,0,0.12058023,0.31493214,13.432098,6.8052931,4,10.387588,5.1710615,2.9969902,3.1596971,38.11031,17.927691,7.3634934,1,0,0,1,11,31.384512,0,0,5.6825762,180.14342,26.33744,0,3.2548001,10.999887,18.7241,0,0,3.185575,35.383869,0,158.78867,0,53.192204,7.4759698,0,10.999887,0,8.4290028,20.767498,158.78867,0.71334887,80.575897,53.349998,0.72808784,255.16283,334.20416,3.0039999,4.4508233,-116.71423,-691.98041,41.320938,-8.3604097,8.3604097,-0.58192998,70.714813,15.532588,-0.76364249,40.694977,0.016411526,-1.1419694,1.2212286,3.021548,0.081078753,10.228064,41.458618,3.9498625,-118.3823,-690.21661,40.314678,-8.6051502,8.6051502,-0.43509001,0.37353203,3261.1914,3.6609206,5.1577778,-108.36687,-675.53235,47.383789,-8.5420103,8.5420103,-1.04187,486.30038,328.85162,157.44875,475.83374,10.466623,362.72336,173.98085,171.40289,188.74249,0.6762315,0.3237685,0.97847706,0.021522962,0.74588335,0.35776418,271.86404,1.0172526,0.057304535,3.8827305,1.22518,0.92946225,239.20312
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mol1959,O=C1C(CC(=O)Nc2ccc(C)cc2)C2CCC1(C)C2(C)C,157.5,11,0.45454547,0.83333331,6,3.280359,8.6021461,1081,38,6,47,62.258648,1.3246521,25,8,0.1632653,6,49,2,8,0.1632653,41,0,13.901918,12.585422,8.1639023,7.2556543,0,299.414,22,0,0,19,0,0,0,1,2,0,0,24,16.120956,13.413849,10.253856,8.2826586,0,0.46637034,5.5849624,124,1.5762752,1.4776087,-1.4776087,0.15289019,0.22070889,100.70859,17.061544,8.458519,8.6190128,12.949531,0,0,60.66011,82.96138,0,0,0,27.133842,0.13689101,0.87379479,0.53623438,0.085571505,0.12620521,0.46376562,0.040633701,278.46915,170.89223,27.270733,40.220264,147.7972,12.949531,1.482,-1.477,1.482,-1.477,0.15249662,0.22071767,0.87379479,0.53623438,0.085571505,0.12620521,0.46376562,0.040633701,278.46915,170.89223,27.270733,40.220264,147.7972,12.949531,0.15249662,0.22071767,16.84375,5.8171744,2.7055893,13.780475,4.710762,2.1747708,2.9507518,52.813824,29.906176,8.768878,2,0,0,1,16,27.133842,0,0,5.6825762,234.91888,28.107601,0,3.9650199,0,28.957146,47.724434,0,12.007167,0,0,70.572739,56.605217,136.06081,8.7534704,47.724434,0,8.8215923,3.185575,20.767498,127.17796,10.946395,133.30406,46.169998,0.68468493,318.68942,437.30185,2.924,4.6718283,-156.89888,-1194.7574,96.447227,-8.4316998,8.4316998,0.39657,250.27995,141.62572,-5.5065784,68.730637,0.10243174,-1.8941585,-0.84285611,30.734806,2.1531272,10.278113,74.167435,3.7305641,-157.30898,-1177.884,119.91017,-8.7723103,8.7723103,0.17631,0.68790895,4436.3506,3.8492568,4.7941308,-146.60609,-1175.1487,69.734352,-8.3816099,8.3816099,0.17662001,550.60034,357.58386,193.01648,503.83792,46.762428,529.93927,285.08533,164.5674,244.85397,0.64944363,0.3505564,0.91507012,0.084929891,0.96247542,0.51777178,339.38168,0.95009649,0.085199706,3.9047925,1.5458521,1.1397694,315.14062
mol1961,O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=CC(=O)c1ccccc1,157.5,15,0.46666667,0.875,8,3.6798909,8.8238993,1600,33,17,37,55.933434,1.5117145,13,5,0.12820514,17,39,3,6,0.15384616,19,0,12.58576,10.505553,7.2545457,6.0534182,1,319.31598,24,0,0,19,0,0,0,1,4,0,0,26,16.940947,12.656489,11.63103,8.7491493,0,0.43739632,5.7004399,122,1.3540617,1.6921909,-1.6921909,0.16024397,0.26913676,28.926888,59.47805,16.917038,8.458519,0,6.6995511,0,73.529427,61.274521,0,0,0,47.497971,2.503756,0.81426817,0.60535312,0.16378665,0.18573183,0.39464685,0.021945184,248.58444,184.80566,50.001724,56.701275,120.48005,6.6995511,1.696,-1.692,1.696,-1.692,0.15978773,0.26891252,0.81426817,0.60535312,0.16378665,0.18573183,0.39464685,0.021945184,248.58444,184.80566,50.001724,56.701275,120.48005,6.6995511,0.15978773,0.26891252,18.781065,9.087347,5.25,12.152913,5.7576747,3.2760882,2.9155216,46.416309,18.34169,9.0276041,1,0,0,0,16,13.566921,0,0,0,213.95554,68.509911,0,4.7508998,0,12.773228,0,50.935009,32.496613,9.5073462,0,220.35262,17.643185,2.7567475,9.0604897,40.455177,0,50.935009,8.6343956,11.391144,211.71822,23.330795,0,76.029999,0.76211047,305.28571,418.98914,4.5539999,3.1459243,-177.52394,-1113.0312,47.258492,-9.1268101,9.1268101,-1.6720001,63.403942,10.437293,-3.2774913,41.795567,0.021662131,-10.221362,1.0110109,3.9715271,0.22796258,6.166883,45.073055,3.069042,-177.88269,-1103.6978,38.056782,-9.1128998,9.1128998,-1.37974,1.0116949,7524.4639,4.8543096,3.3320692,-164.03426,-1090.7173,22.46335,-9.2204103,9.2204103,-1.71334,577.52606,295.28314,282.24292,455.23431,122.29176,500.80023,477.55502,13.040235,23.245209,0.51128972,0.48871025,0.7882489,0.21175107,0.86714739,0.82689774,334.43622,1.039694,0.026708422,4.4000845,1.9325355,0.71909314,307.125
mol1963,S1C(=NC(=O)C)N(N=C1C(=O)C)c1ccc(F)cc1,157.5,9,0.44444445,0.80000001,5,3.0048306,8.2153378,703,26,6,29,57.88773,1.9961287,10,5,0.16666667,6,30,4,6,0.2,20,0,11.070248,7.309401,6.2113767,3.0713673,0,279.29498,19,0,0,12,0,1,0,3,2,0,1,20,13.991199,8.2925291,8.9692345,4.121027,0,0.5023343,5.321928,96,1.9932832,1.4556386,-1.4556386,0.16864391,0.19929823,63.087669,23.761095,9.0208454,30.300756,12.949531,0,0,68.780235,0,0,15.103616,11.908636,27.133842,0,0.80159223,0.4691017,0.1489908,0.19840777,0.53089833,0.04941697,210.05421,122.92632,39.042477,51.992008,139.1199,12.949531,1.4579999,-1.4529999,1.4579999,-1.4529999,0.16803841,0.19958706,0.80159223,0.4691017,0.1489908,0.19840777,0.53089833,0.04941697,210.05421,122.92632,39.042477,51.992008,139.1199,12.949531,0.16803841,0.19958706,15.39,6.6352043,3.9861591,11.164802,4.7199602,2.7922122,2.7735484,36.14893,19.631069,7.1230154,4,0,0,0,9,42.237457,0,0,0,162.74098,49.949841,0,2.2272,3.0017917,12.76138,47.724434,0,0,33.448536,0,79.693756,0,116.58843,7.335,47.724434,48.408649,3.0017917,0,11.877766,70.572739,12.76138,98.871574,62.099998,0.85824329,262.04623,325.42636,3.4260001,0.58779758,-156.63899,-889.15485,2.0934999,-9.0467701,9.0467701,-0.89929003,51.258488,19.248957,-3.8793736,23.576214,0.15073231,-1.0936257,-1.8989732,4.3518291,0.39633179,5.8297272,27.455587,1.5947021,-158.19765,-892.90857,-42.656429,-9.28654,9.28654,-0.63844001,0.19632439,3316.5415,3.4459672,1.1850275,-141.97011,-862.12567,-19.50721,-9.0042696,9.0042696,-1.37953,485.52484,277.45349,208.07133,372.28308,113.24178,404.52722,302.32767,69.382164,102.19955,0.57145071,0.42854932,0.76676422,0.23323579,0.83317512,0.62268215,272.66977,1.1800938,0.060858674,2.7899699,2.4749622,0.68827301,236.67188
mol1964,O=C(Oc1ccc(cc1)C=CC(=O)c1ccccc1)C=Cc1ccccc1,157.5,18,0.5,1,9,3.9409046,9.1539125,2404,35,18,45,57.28075,1.2729056,18,7,0.14893617,18,47,4,9,0.19148937,25,0,14.61705,13.392304,8.5305986,7.7141018,1,354.405,27,0,0,24,0,0,0,0,3,0,0,29,18.89913,16.192024,13.20351,11.232313,0,0.40063059,5.8579812,132,1.2482111,1.7287898,-1.7287898,0.16864993,0.16617453,14.463444,85.235466,0,8.458519,0,14.708499,0,53.436695,159.31375,0,0,0,29.637598,0,0.87858832,0.66361505,0.08114244,0.12141167,0.33638492,0.040269237,320.90787,242.38805,29.637598,44.346096,122.86593,14.708499,1.728,-1.73,1.728,-1.73,0.16898148,0.16589595,0.87858832,0.66361505,0.08114244,0.12141167,0.33638492,0.040269237,320.90787,242.38805,29.637598,44.346096,122.86593,14.708499,0.16898148,0.16589595,21.702734,11.869978,7.7355371,14.220612,7.6390944,4.9118991,4.0234294,56.648273,23.509726,10.783862,2,0,0,0,21,27.133842,0,0,0,291.17853,34.129295,0,5.2014999,10.999887,13.433075,23.862217,0,33.418941,0,0,282.29095,35.286369,5.2434282,10.73595,47.724434,10.999887,0,14.800153,0,282.29095,48.719444,0,43.369999,0.69956398,365.25397,506.6084,6.3039999,4.8017521,-185.55421,-1250.7856,6.5862198,-9.2631798,9.2631798,-0.72591001,88.542923,11.448365,-1.5938208,58.849468,0.075938508,-3.5077918,1.0444264,4.7191124,0.27708063,12.405616,60.443287,4.6238074,-185.86412,-1236.9426,1.3561,-9.1313105,9.1313105,-0.67957002,0.58205956,12539.768,5.9483271,4.4601293,-173.41467,-1229.8505,1.89052,-9.3511696,9.3511696,-0.78276002,687.57697,350.70224,336.87473,623.33679,64.240173,606.01349,582.79327,13.827511,23.22019,0.51005524,0.48994476,0.9065702,0.093429796,0.88137549,0.84760445,394.3085,0.97682685,0.018816378,6.1220999,1.4635072,0.83978558,362.8125
mol1966,[Cl+3]([O-])([O-])([O-])O.[Cl+3]([O-])([O-])([O-])O.N1c2ccccc2CCC1CCc1ccc(N(C)C)cc1,157.5,13,0.92307693,12,1,3.4143772,8.5316133,1108,30,12,57,101.55267,1.7816259,26,8,0.14035088,12,57,0,8,0.14035088,45,0,18.583496,12.02458,11.620675,6.1723208,0,481.32898,31,0,0,19,2,0,0,2,8,0,0,31,23.65649,13.372033,14.220346,7.9158163,0,0.3451173,5.9541965,148,1.8821671e-08,1.694492,-1.694492,0.078742012,0.16805804,80.525856,34.123089,58.748859,0,0,0,0,219.6279,61.274521,0,20.789064,0,0.13689101,0,0.99971193,0.63512576,0.00028805443,0.00028805443,0.36487427,0,475.08929,301.82837,0.13689101,0.13689101,173.3978,0,1.687,-1.6950001,1.687,-1.6950001,0.078838177,0.16814159,0.99971193,0.63512576,0.00028805443,0.00028805443,0.36487427,0,475.08929,301.82837,0.13689101,0.13689101,173.3978,0,0.078838177,0.16814159,29.032259,13.645214,15.463511,27.210028,12.760201,14.436958,11.200174,63.752617,40.171383,11.342422,8,0,2,3,19,97.163475,0,29.481501,5.6825762,298.099,13.399102,32.387825,2.2852399,50.624241,18.01075,155.07338,0,6.37115,103.53119,0,141.14548,37.736813,5.513495,9.9820299,151.0914,47.499924,3.1243138,10.353119,23.524246,216.61909,0,65.794373,158.14999,0.85809177,475.22617,560.9295,6.3649998,5.825182,-281.05945,-1982.2009,482.68686,-8.2728701,8.2728701,-4.2574902,68.514206,15.450145,-1.8305442,44.624821,0.027734257,-0.74960399,0.84573311,4.8079696,3.417973,2.7578027,46.455364,2.1541152,-280.11945,-1879.0936,603.78937,-8.2632799,8.2632799,-2.94433,0.27428702,19856.479,6.4228845,10.472474,-257.91125,-1979.9203,-33.296612,-8.6012201,8.6012201,-6.1989102,777.44305,399.84583,377.59723,775.8634,1.579676,674.53992,640.02728,22.248625,34.512653,0.51430887,0.48569116,0.99796814,0.0020318865,0.86763901,0.82324648,493.59317,1.1798635,0.037599973,5.840313,1.5565641,1.1324782,407.95312
mol1967,Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1cccc(C)c1)C#N,157.5,14,0.5,1,7,3.5718751,8.8478966,1518,33,17,37,61.585407,1.6644704,13,6,0.15384616,17,39,1,7,0.17948718,20,1,14.396432,10.196153,8.4358692,5.1814094,0,352.849,24,0,0,18,1,0,0,4,0,0,1,26,16.940947,12.112519,11.652199,7.3264999,0,0.43739632,5.7004399,122,1.4293731,1.4562769,-1.4562769,0.12444959,0.17630768,24.015455,53.763638,20.299505,35.079182,0,0,0,72.184372,92.832527,0,31.038883,0,5.6825762,0,0.98303181,0.60239083,0.016968174,0.016968174,0.39760917,0,329.21356,201.73836,5.6825762,5.6825762,133.15778,0,1.456,-1.457,1.456,-1.457,0.12431318,0.17638984,0.98303181,0.59579611,0.016968174,0.016968174,0.40420389,0,329.21356,199.52982,5.6825762,5.6825762,135.36632,0,0.12431318,0.17638984,18.781065,9.087347,5.25,14.162863,6.7623129,3.8694966,3.9905715,49.828308,19.551691,9.976181,3,0,0,1,16,32.846104,0,0,9.4210396,252.23985,28.774267,0,5.1380038,0,37.430504,0,47.661102,4.115149,16.663008,0,166.40442,0,106.50909,9.9851704,0,64.507896,0,20.716896,30.087906,156.96149,2.7567475,103.75235,61.07,0.79409736,334.89615,444.33972,4.7140002,5.3142457,-168.07933,-1084.1122,158.73177,-8.5562801,8.5562801,-1.06619,65.47274,12.8139,1.0506301,44.733341,0.00012436848,-3.4658055,0.59059834,3.6529243,0.57990432,3.6818521,43.682709,4.6282406,-168.84903,-1082.2944,136.5504,-8.9093504,8.9093504,-1.2927901,0.77797747,9197.8418,5.1056204,3.752821,-150.94705,-1053.2854,155.88789,-8.7961502,8.7961502,-1.4633501,612.13971,301.90314,304.64395,607.70264,4.4370804,439.57098,443.86624,2.7408035,4.2952538,0.49319318,0.49767062,0.99275154,0.0072484766,0.71808928,0.72510606,360.71155,1.0654558,0.0015899536,5.210783,1.5850986,0.20777591,331.17188
mol1974,[Hg](OC)c1c(C)c(C)cc(C)c1C,158,6,0.5,1,3,2.4201393,7.1247315,232,20,6,29,38.827702,1.3388863,16,7,0.24137931,6,29,0,7,0.24137931,23,0,14.690435,8.0773506,9.6211309,3.5773504,1,364.84,13,0,0,11,0,0,0,0,1,0,0,13,10.008072,8.5938578,6.0745859,4.4592309,0,0.6193822,4.7004399,62,2.6689525,0.91636276,-0.91636276,0.37976059,0.47065276,76.182289,17.061544,0,0,0,0,21.997108,79.407791,27.299543,0,0,0,0,10.901927,0.8587116,0.50508553,0.046819486,0.14128841,0.4949145,0.094468921,199.95117,117.60926,10.901927,32.899036,115.24094,21.997108,0.92000002,-0.91500002,0.92000002,-0.91500002,0.37826088,0.47103825,0.8587116,0.50508553,0.046819486,0.14128841,0.4949145,0.094468921,199.95117,117.60926,10.901927,32.899036,115.24094,21.997108,0.37826088,0.47103825,11.076923,4.4814816,2.2684309,13.135349,5.3925891,2.7632554,5.4487343,36.530689,27.287312,6.7149038,1,0,0,0,11,10.901927,0,0,0,188.56244,21.997108,0,3.00508,0,0,39.34623,0,12.7423,35.383869,0,29.578279,0,133.30406,5.1896,39.34623,0,0,12.7423,11.935096,17.643185,0,168.68793,9.2299995,1.304536,232.8502,279.67032,2.9089999,2.9168861,-85.72316,-472.76593,12.78049,-8.9386301,8.9386301,-0.56775999,24.101744,1.0929821,1.2621859,20.929825,0.016665278,-3.8197947,0.098614112,2.4138916,0.035438616,-0.45023504,19.667639,2.2515826,-85.955841,-466.47943,31.91555,-9.1409798,9.1409798,-0.12237,0.39175928,1943.4871,2.3080204,1.6682892,-81.182365,-464.51395,-6.6294699,-8.8323002,8.8323002,-0.28731999,422.72824,281.43625,141.29199,393.86081,28.867447,258.92136,129.28218,140.14426,129.63918,0.66576165,0.33423835,0.93171155,0.068288431,0.61250073,0.30582809,241.08456,1.7721432,0.04989396,2.6330879,2.1068549,0.58815163,205.875
mol1976,O=C(Oc1ccc(cc1)C=CC(=O)c1ccccc1)C=Cc1ccc(OC)cc1,158,20,0.5,1,10,4.0615292,9.3570518,2982,39,18,49,64.585815,1.3180779,20,9,0.17647059,18,51,4,11,0.21568628,29,0,15.947948,14.314955,9.0536547,7.6247854,1,384.431,29,0,0,25,0,0,0,0,4,0,0,31,20.47648,17.062267,14.135362,11.048809,0,0.3796615,5.9541965,142,1.2377951,1.9498117,-1.9498117,0.14953253,0.17843361,39.461102,102.22476,0,8.458519,0,14.708499,0,77.946503,122.54904,0,0,0,29.637598,2.503756,0.88213569,0.5852651,0.080860831,0.1178643,0.4147349,0.037003465,350.63992,232.6369,32.141354,46.849854,164.85287,14.708499,1.948,-1.95,1.948,-1.95,0.14989734,0.17846154,0.88213569,0.5852651,0.080860831,0.1178643,0.4147349,0.037003465,350.63992,232.6369,32.141354,46.849854,164.85287,14.708499,0.14989734,0.17846154,23.658689,12.7575,8.2152777,16.004665,8.4989939,5.4112787,4.6904674,60.543861,27.612141,11.424239,2,0,0,0,21,27.133842,0,0,0,311.02844,45.091568,0,5.2101002,21.999775,13.433075,23.862217,0,33.418941,35.383869,0,264.64777,35.286369,10.486856,11.39115,47.724434,21.999775,0,20.043581,0,264.64777,48.719444,35.383869,52.599998,0.70967644,397.48978,541.69897,6.2600002,4.3295403,-206.1805,-1447.7662,-5.9922199,-9.0200195,9.0200195,-0.62783003,103.04227,18.237463,-1.60888,61.481827,0.087605737,-6.0241714,1.0672212,4.7866998,0.38796642,17.381451,63.090706,4.0176105,-206.6078,-1433.3353,-37.115768,-8.8907003,8.8907003,-0.56729001,0.93703181,13514.619,5.9291539,4.1534109,-192.61417,-1424.1731,-33.197922,-9.0732698,9.0732698,-0.67641002,714.72906,423.75943,290.96964,652.34479,62.384254,825.48334,567.39081,132.78979,258.09259,0.59289521,0.40710479,0.91271621,0.087283783,1.1549598,0.79385436,426.44727,1.004679,0.046079412,5.9931974,1.6838257,1.2865068,382.64062
mol1977,O=C(Nc1ccccc1)N(c1ccccc1)C(=O)C1Cc2ccccc21,158,12,0.5,1,6,3.3181567,9.1387444,1640,39,18,44,63.048847,1.4329283,18,6,0.12765957,18,47,2,6,0.12765957,27,0,14.131071,12.367361,8.5669384,6.9878693,0,342.39798,26,0,0,22,0,0,0,2,2,0,0,29,17.93251,14.648053,12.737184,9.7659864,0,0.42228913,5.8579812,138,1.4294841,1.8964447,-1.8964447,0.17615931,0.16213456,19.495708,66.414955,0,8.6190128,12.949531,0,17.440542,62.138008,122.54904,0,0,13.566921,13.566921,0.13689101,0.82883745,0.62918347,0.080951475,0.17116252,0.3708165,0.090211041,279.21674,211.95778,27.270733,57.660805,124.91975,30.390074,1.897,-1.897,1.897,-1.897,0.17606747,0.16183448,0.82883745,0.62918347,0.080951475,0.17116252,0.3708165,0.090211041,279.21674,211.95778,27.270733,57.660805,124.91975,30.390074,0.17606747,0.16183448,19.322235,9,4.3795042,13.34364,6.1150818,2.9411845,3.1383634,54.526276,24.233727,10.208622,2,0,0,1,18,27.133842,0,0,5.6825762,243.75304,43.789177,0,4.5915699,3.1243138,28.099491,23.862217,0,6.37115,18.868406,4.4107962,247.00458,0,29.375711,10.22757,47.724434,0,3.1243138,10.781946,23.524246,265.87299,10.088739,0,49.41,0.7145409,336.87753,479.18597,4.1820002,2.1471705,-178.46107,-1358.0509,77.176689,-8.8908997,8.8908997,-0.02695,93.498535,12.734301,-6.3205953,51.82589,0.22093089,-3.2789454,0.25120124,6.5344534,0.80349666,21.931759,58.146484,1.7537141,-178.77892,-1340.83,49.137901,-8.8939199,8.8939199,-0.05993,0.28341848,5062.8848,3.8453281,2.115453,-164.47762,-1327.5133,46.476791,-8.9048204,8.9048204,-0.13357,606.92065,322.09048,284.83017,568.71252,38.208149,611.00562,540.32281,37.260307,70.6828,0.53069621,0.46930382,0.93704587,0.062954105,1.0067307,0.89026934,367.61816,1.0082113,0.14708526,3.205282,2.580893,1.22928,339.60938
mol1979,O=C1CCC2C3CCC4(C)CC5(OCCO5)CCC4(C)C3CCC12C,158.5,11,0.45454547,0.83333331,6,3.1502409,9.0076075,1293,55,0,59,71.239822,1.2074546,34,3,0.047619049,0,63,1,3,0.047619049,62,0,16.23497,15.010225,10.633358,9.4436359,0,346.51099,25,0,0,22,0,0,0,0,3,0,0,29,17.501789,15.087576,11.821463,9.5370054,0,0.44574744,5.8579812,156,1.4541036,1.5650133,-1.5650133,0.10905102,0.22129387,154.06552,46.96413,8.458519,1.1085443,0,0,0,52.207878,56.243034,0,0,0,13.566921,5.0075121,0.94498456,0.37623534,0.05501546,0.05501546,0.62376469,0,319.04764,127.02534,18.574432,18.574432,210.59671,0,1.564,-1.5650001,1.564,-1.5650001,0.10933504,0.22108626,0.94498456,0.37623534,0.05501546,0.05501546,0.62376469,0,319.04764,127.02534,18.574432,18.574432,210.59671,0,0.10933504,0.22108626,17.122473,5.287797,2.1212564,16.496721,5.0863695,2.0380008,3.3563368,63.796963,41.959038,9.7007694,3,0,0,0,21,18.574432,0,0,0,282.35291,8.458519,0,4.7314,0,5.6876111,45.861992,41.852516,13.232388,0,0,0,169.81564,99.978043,9.5986004,45.861992,0,13.232388,0,0,169.81564,47.540127,99.978043,35.529999,0.68703216,337.62207,504.35919,4.8800001,3.6577942,-184.20695,-1659.1506,-152.33974,-9.98487,9.98487,1.02782,128.60237,29.019394,-2.1570473,49.79303,0.016813759,-4.3255768,0.66555309,13.071984,0.021142775,36.035599,51.950077,3.244586,-184.76515,-1629.7402,-86.956444,-10.37081,10.37081,0.78965002,0.6764639,5071.1694,3.8255649,3.4356976,-174.0379,-1634.238,-144.09579,-10.21393,10.21393,0.92897999,553.65863,448.99142,104.66722,511.80014,41.858498,702.2226,163.8042,344.32422,538.4184,0.8109535,0.18904647,0.92439657,0.075603433,1.2683313,0.29585773,368.26892,0.96290666,0.13218614,3.4291184,1.4920442,1.2467388,359.85938
mol1980,O=C1N(N(C)c2cc(N3CCCC3)cc(c21)c1ccccc1)c1ccccc1,158.5,11,0.45454547,0.83333331,6,3.2500858,9.3659096,1840,48,18,51,70.457779,1.381525,23,4,0.07272727,18,55,1,4,0.07272727,36,0,16.006519,14.25663,9.8542881,7.4760675,1,369.46799,28,0,0,24,0,0,0,3,1,0,0,32,19.087212,16.35516,13.737184,10.099319,0,0.40790597,6,156,1.404156,1.6590756,-1.6590756,0.1662143,0.16517742,103.24213,66.792274,0,0,0,12.949531,0,70.839325,98.03923,0,0,0,13.566921,0,0.92743754,0.49926323,0.037125967,0.072562449,0.50073677,0.035436478,338.91296,182.44548,13.566921,26.516451,182.98395,12.949531,1.66,-1.661,1.66,-1.661,0.16626506,0.16496086,0.92743754,0.49926323,0.037125967,0.072562449,0.50073677,0.035436478,338.91296,182.44548,13.566921,26.516451,182.98395,12.949531,0.16626506,0.16496086,19.933594,8.6257086,3.7647583,14.097216,6.0154481,2.5994313,3.0286098,61.678238,30.721762,11.109447,1,0,0,0,20,13.566921,0,0,0,302.44302,33.048183,0,4.9654002,9.1278973,5.2587838,0,36.879158,27.047791,32.897186,0,218.08936,37.736813,8.2702427,11.49795,23.862217,0,9.1278973,3.185575,14.641393,249.45502,42.137939,32.897186,26.790001,0.69491184,365.42941,531.67603,4.7670002,5.5856738,-187.6371,-1535.9053,117.40316,-8.4706001,8.4706001,-0.27124,123.17844,43.09988,-0.16849777,58.2728,0.39251241,-1.0935272,0.088450417,6.2329712,0.18481353,15.091823,58.441296,5.1428761,-187.99454,-1528.0277,75.052544,-8.5882301,8.5882301,-0.25457999,0.5752818,6468.5957,4.1842399,4.5463471,-172.44275,-1504.6945,65.725952,-8.6156702,8.6156702,-0.40099999,660.9068,448.1427,212.76408,636.86591,24.040871,743.91687,353.40112,235.37862,390.51575,0.67807245,0.32192752,0.96362442,0.036375582,1.1256003,0.53472161,401.87305,0.97961521,0.054268237,3.7569027,2.7599759,0.87519091,377.15625
mol1981,BrC1C(OC(=O)C)C2C3CCC(C(C)CCC(=O)OC)C3(C)CCC2C2(C)CCCCC12,158.5,14,0.5,1,7,3.4916322,9.7296095,2683,64,0,75,97.450058,1.299334,43,12,0.15384616,0,78,2,12,0.15384616,76,0,22.286823,18.689871,13.928293,11.333953,1,511.54099,32,0,1,27,0,0,0,0,4,0,0,35,23.258783,18.84457,15.1299,11.465998,0,0.3597711,6.129283,178,1.612784,2.071079,-2.071079,0.12646271,0.15379517,218.79671,21.966473,0,0,0,29.416998,0,60.909191,117.27051,0,0,0,27.133842,5.0075121,0.87188721,0.43771181,0.066891305,0.12811279,0.56228822,0.061221484,418.94287,210.32106,32.141354,61.558353,270.18018,29.416998,2.076,-2.073,2.076,-2.073,0.12620424,0.15388326,0.87188721,0.43771181,0.066891305,0.12811279,0.56228822,0.061221484,418.94287,210.32106,32.141354,61.558353,270.18018,29.416998,0.12620424,0.15388326,25.103674,9.5679016,4.2899408,25.537468,9.7387209,4.3682637,7.7719464,82.450096,54.045902,13.108712,2,0,0,0,26,27.133842,0,0,0,378.96399,34.424511,0,6.5397,0,15.490929,80.473183,0,26.464777,35.383869,0,0,188.68405,179.25815,12.9283,69.724205,0,26.464777,10.748975,0,188.68405,15.490929,214.64201,52.599998,0.76284784,480.50122,670.5675,7.2210002,3.9560325,-246.62553,-2457.6797,-226.63943,-10.35531,10.35531,0.71362001,130.64232,37.045418,-3.970078,58.49826,0.024940025,-1.2530714,1.2115659,14.284338,0.17690371,19.577795,62.468338,4.065496,-247.11206,-2416.8079,-142.76782,-11.11338,11.11338,0.35598999,0.49939609,9571.0869,4.325541,4.0860472,-233.87935,-2439.5005,-216.98071,-10.63122,10.63122,-0.15578,709.8277,516.57867,193.24902,649.83594,59.99176,1072.4174,400.60522,323.32965,671.81207,0.72775221,0.27224779,0.91548407,0.084515952,1.5108136,0.56436968,498.82202,1.0608413,0.21279743,3.5879877,2.0667768,1.6551378,482.20312
mol1982,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N=1c2ccccc2C(C)(C)C=1c1ccccc1,158.5,8,0.5,1,4,2.6915891,8.8221216,879,53,18,51,88.476059,1.7348248,18,7,0.13207547,18,53,4,7,0.13207547,31,0,17.536411,12.850853,9.5798206,7.1427345,0,450.40698,33,0,0,22,0,0,0,4,7,0,0,35,24.336134,14.896976,15.534618,9.6766701,0,0.3442024,6.129283,172,8.6733696e-09,2.7658737,-2.7658737,0.11341422,0.1263243,25.592316,96.912262,0,0,18.782692,6.6995511,13.399102,16.671984,135.53459,0,0,0,107.47572,7.7675405,0.64059758,0.62366498,0.2687352,0.35940242,0.37633505,0.090667218,274.71115,267.44983,115.24326,154.1246,161.38593,38.881344,2.7650001,-2.7639999,2.7650001,-2.7639999,0.11356239,0.12626629,0.64059758,0.62366498,0.2687352,0.35940242,0.37633505,0.090667218,274.71115,267.44983,115.24326,154.1246,161.38593,38.881344,0.11356239,0.12626629,27.585306,11.823145,6.4156828,19.236397,8.144352,4.3800774,4.7475142,60.736275,24.765726,11.5504,2,0,0,1,19,5.6825762,0,0,0,249.21152,143.74942,13.566921,5.2154002,25.385227,24.013596,0,152.80502,6.37115,16.78553,0,194.07503,0,82.922447,12.0177,21.256849,42.170757,152.80502,11.614578,11.02699,194.07503,2.7567475,66.652031,170.05,0.82459706,428.83575,546.21466,6.1550002,1.014939,-265.52853,-2091.7107,81.575798,-8.8727398,8.8727398,-2.4407699,95.353088,25.992565,-16.12678,50.321148,0.082424134,-9.3540716,1.7217661,7.6705103,7.0878334,9.5646772,66.447929,1.0725638,-266.14648,-2073.5654,104.85925,-8.8539,8.8539,-2.6004,0.11902226,9582.1445,4.6124196,0.70976686,-241.91495,-2051.0752,20.72669,-9.0409298,9.0409298,-2.44662,648.73401,294.75211,353.9819,405.09265,243.64133,814.98956,978.40594,59.229805,163.41643,0.4543497,0.5456503,0.62443572,0.37556431,1.256277,1.5081774,446.40616,1.1529497,0.091758609,4.1866179,1.7590351,1.2681971,390.65625
mol1984,O(C)c1ccc(N=C(Nc2ccc(OC)cc2)CNc2ccc(OC)cc2)cc1,158.5,15,0.46666667,0.875,8,3.6962509,9.4299679,2560,40,18,54,81.115822,1.5021448,25,12,0.21428572,18,56,1,13,0.23214285,37,0,16.807268,14.13531,9.2055397,5.8176551,0,391.47098,29,0,0,23,0,0,0,3,3,0,0,31,20.47648,16.233841,14.194534,8.3072281,0,0.3796615,5.9541965,142,1.4642674,2.301811,-2.301811,0.072567925,0.1511467,88.392075,143.37131,19.809576,8.6190128,0,0,0,147.05885,0,0,0,5.6825762,0.13689101,7.6481595,0.96798897,0.3815532,0.032011021,0.032011021,0.61844677,0,407.25082,160.52647,13.467627,13.467627,260.19199,0,2.3010001,-2.302,2.3010001,-2.302,0.072577141,0.15117289,0.96798897,0.3815532,0.032011021,0.032011021,0.61844677,0,407.25082,160.52647,13.467627,13.467627,260.19199,0,0.072577141,0.15117289,23.658689,12.7575,7.8833818,17.64089,9.4055424,5.7637186,5.7214532,62.855824,35.718174,11.510874,1,0,0,2,16,5.6825762,0,0,11.365152,316.97672,64.176041,0,4.9665999,32.999664,38.349422,0,18.439579,0,122.93713,0,211.71822,0,24.000526,11.81894,0,49.785194,0,15.730285,44.291744,211.71822,20.767498,106.1516,64.110001,0.70538634,420.71844,554.97388,4.2399998,3.1022742,-211.11368,-1612.449,3.6129799,-8.2396803,8.2396803,0.26085001,118.19546,33.022125,-4.0027366,63.697529,0.073908828,-5.4663043,1.1882211,5.9568443,0.49331328,14.25683,67.700264,2.8440092,-211.6156,-1600.376,-3.1996701,-8.2558899,8.2558899,0.10607,0.83975196,9658.7842,4.9671974,2.8676891,-194.09406,-1582.8201,-13.08457,-8.2587996,8.2587996,0.11899,736.50726,528.11163,208.39561,704.01782,32.489452,1215.1849,479.72672,319.71603,735.45819,0.71704882,0.28295121,0.95588714,0.044112876,1.6499293,0.65135366,446.53406,0.98716092,0.057431005,4.3547025,2.9613674,1.0435944,396.5625
mol1987,Clc1c(Cl)c(Cl)c2OC3c4ccccc4CC3Oc2c1Cl,158.8,9,0.44444445,0.80000001,5,2.9560421,8.5111055,823,41,12,29,48.278091,1.6647617,8,0,0,12,32,0,0,0,20,0,13.523278,8.1712084,7.8586001,4.7111602,0,362.039,21,0,0,15,4,0,0,0,2,0,0,24,14.72325,9.3090363,10.075387,6.1329932,0,0.49641782,5.5849624,122,1.5791384,1.2719492,-1.2719492,0.10073404,0.26267186,17.232086,43.671303,26.726896,0,0,0,0,4.4170794,167.3474,0,0,0,0,5.0075121,0.98106098,0.66857213,0.01893899,0.01893899,0.33142787,0,259.39478,176.77199,5.0075121,5.0075121,87.630287,0,1.272,-1.27,1.272,-1.27,0.10062893,0.26299211,0.98106098,0.66857213,0.01893899,0.01893899,0.33142787,0,259.39478,176.77199,5.0075121,5.0075121,87.630287,0,0.10062893,0.26299211,14.583333,5.2739224,2.1421487,15.15804,5.4926682,2.2343907,3.9646707,42.058346,14.257656,8.3916311,0,0,0,0,17,0,0,0,0,236.78337,21.924551,0,5.9380698,21.999775,0,6.4686494,0,6.37115,18.868406,0,84.575165,6.4686494,167.08144,8.5883999,0,21.999775,0,29.795305,14.002426,89.441139,0,156.59457,18.459999,0.96676314,264.40228,374.48572,5.7579999,3.6476505,-180.60257,-1076.5679,-22.57856,-9.2608204,9.2608204,-0.60122001,79.457458,19.532652,5.1173387,47.681278,0.028090857,-1.5170954,1.0388138,4.2553067,0.024419717,6.9213171,42.563938,4.7443342,-177.45161,-1064.7971,-40.360649,-9.5060596,9.5060596,-1.09122,0.43579653,4787.978,3.6366241,2.6985035,-162.76196,-1054.6437,-33.79327,-9.0183001,9.0183001,-0.49899,512.66235,201.01468,311.64767,508.09628,4.566071,255.69066,395.79257,110.63301,140.1019,0.39209953,0.60790044,0.9910934,0.0089065852,0.49875063,0.77203357,300.1102,1.3002523,0.079045355,3.1118395,1.5294245,0.8748939,278.4375
mol1988,O=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1ccc2OCOc2c1,158.8,13,0.46153846,0.85714287,7,3.4633505,9.2272491,1867,42,12,45,72.026535,1.6005898,18,6,0.125,12,48,3,6,0.125,33,0,14.651608,11.610366,8.5049419,5.5796213,0,366.37299,27,0,0,20,0,0,0,2,5,0,0,30,18.802753,13.26722,13.114194,7.6017551,0,0.41024774,5.9068904,144,1.3932736,2.5484629,-2.5484629,0.12595798,0.12831129,19.495708,75.755814,16.917038,38.439301,0,14.708499,17.440542,47.674564,73.529427,0,0,13.566921,13.566921,7.7850504,0.80208927,0.46070284,0.10304213,0.1979107,0.53929716,0.094868578,271.81186,156.12288,34.918892,67.067932,182.7569,32.14904,2.549,-2.5480001,2.549,-2.5480001,0.12593174,0.12833595,0.80208927,0.46070284,0.10304213,0.1979107,0.53929716,0.094868578,271.81186,156.12288,34.918892,67.067932,182.7569,32.14904,0.12593174,0.12833595,20.280001,9.212018,4.7755103,15.185426,6.8154273,3.5016329,3.8331542,53.412273,28.661726,9.834342,2,0,0,2,15,27.133842,0,0,11.365152,219.56851,63.276901,0,3.1485,58.021278,12.57542,34.862103,22.984112,6.37115,5.9423227,0,141.14548,3.9819686,88.601349,9.6227398,58.724319,21.999775,36.0215,26.782297,0,162.07173,35.559532,33.326015,85.889999,0.77539349,338.87979,472.49942,2.8759999,2.1942773,-209.12515,-1537.3792,-96.603119,-9.0456104,9.0456104,-0.25170001,73.460678,16.26029,-3.9917486,41.790394,0.055073667,-6.8246551,0.33601847,4.649178,0.69516504,10.369725,45.782143,2.3505158,-209.6875,-1524.4293,-118.20903,-9.0170002,9.0170002,-0.41485,0.6101166,6374.0474,4.1710548,1.6611903,-192.47504,-1510.1981,-117.82573,-9.1862001,9.1862001,-0.39392,606.53802,358.95758,247.58041,485.68918,120.84882,914.98291,630.8349,111.37717,284.14801,0.59181386,0.40818617,0.80075639,0.19924362,1.5085335,1.0400584,371.68164,1.1062926,0.092549518,3.8348453,1.9634463,1.1666348,331.17188
mol1994,s1c2ccccc2[nH0]c1C(=NNc1ccc(F)cc1)C(=O)N,159,12,0.5,1,6,3.3500562,8.6124001,1126,31,15,33,61.807899,1.8729666,11,5,0.14285715,16,35,2,6,0.17142858,17,0,12.101538,8.1188021,7.1996713,4.1487174,0,314.34399,22,0,0,15,0,1,0,4,1,0,1,24,15.526733,9.6983061,10.63103,5.9494896,0,0.46637034,5.5849624,114,1.5045627,1.8622993,-1.8622993,0.14511488,0.19574605,15.375164,40.822639,9.0208454,52.317207,0,12.949531,0,65.459122,36.764713,0,13.296394,11.908636,19.249496,6.6511192,0.82115531,0.5402447,0.13321801,0.17884469,0.4597553,0.045626681,233.05608,153.32948,37.809254,50.758781,130.48538,12.949531,1.862,-1.863,1.862,-1.863,0.14500538,0.19592056,0.82115531,0.5402447,0.13321801,0.17884469,0.4597553,0.045626681,233.05608,153.32948,37.809254,50.758781,130.48538,12.949531,0.14500538,0.19592056,16.84375,7.7134986,4.3083901,12.209023,5.4980612,3.0337226,3.0511796,42.393723,17.786278,8.4853601,3,0,0,2,12,28.670536,0,0,27.163528,171.34265,41.723797,0,3.0081999,32.897186,42.689289,23.862217,0,0.92957383,16.663008,0,153.15642,0,48.994549,8.6021099,23.862217,48.408649,0,0.92957383,65.553108,141.14548,8.0155315,31.277687,80.370003,0.82942677,283.81488,378.98947,2.9489999,3.3275237,-168.99423,-1030.4534,49.182308,-8.6032896,8.6032896,-0.97806001,57.884758,12.618013,0.77890009,35.146778,0.042457432,-6.6854091,-0.17246102,3.1410105,0.90490866,7.1089602,34.367878,3.1278884,-170.42523,-1032.2698,25.16189,-8.96138,8.96138,-1.2128,0.757146,5440.4028,4.1601877,2.8924143,-152.33185,-997.76996,47.246639,-8.90555,8.90555,-1.27844,545.70093,300.45023,245.25073,457.3522,88.348724,559.43829,456.9021,55.199486,102.53619,0.55057669,0.44942331,0.83810049,0.16189954,1.0251738,0.83727562,309.13052,1.1238487,0.015076246,4.0073547,1.9568201,0.49204451,279.70312
mol1996,s1c(SCC)[nH0][nH0]c1NC(=O)C(C(F)(F)F)C(F)(F)F,159,10,0.5,1,5,3.1555707,8.3466339,838,27,5,27,62.465816,2.3135488,7,8,0.2962963,5,27,1,8,0.2962963,21,0,11.304409,4.7844572,6.7615061,1.5731322,0,339.284,20,0,0,8,0,6,0,3,1,0,2,20,15.552042,5.0165076,9.0528784,1.6177903,0,0.4689956,5.321928,100,2.6268725,2.0787733,-2.0787733,0.1970402,0.1527774,21.326929,14.917061,13.166624,8.6190128,32.710148,0,18.091003,10.677375,18.747677,29.181658,80.872856,0,13.566921,0.13689101,0.75381112,0.58463776,0.052301798,0.24618885,0.41536221,0.19388705,197.50919,153.18338,13.703812,64.504967,108.83078,50.801151,2.0799999,-2.082,2.0799999,-2.082,0.19711539,0.15273775,0.75381112,0.58463776,0.052301798,0.24618885,0.41536221,0.19388705,197.50919,153.18338,13.703812,64.504967,108.83078,50.801151,0.19711539,0.15273775,18.049999,6.8400002,5.3789062,16.944136,6.3985548,5.0189323,5.4208989,31.99155,22.368448,6.2548389,3,0,0,1,13,32.409,0,0,5.6825762,178.46559,36.76783,0,3.1013999,0,72.114578,23.862217,17.233564,4.4107962,0,0,0,0,187.08467,6.0537701,23.862217,123.08669,19.929829,0,18.511497,0,22.492348,96.823242,54.880001,1.1516362,262.01416,294.61038,3.0915201,5.8366137,-232.52443,-1205.6111,-282.86844,-8.6526499,8.6526499,-1.15601,16.191477,6.4159207,-8.0589771,3.2013116,0.026160676,-6.9466767,-0.096978784,0.54678571,1.1466002,6.0982776,11.260289,5.338347,-234.18767,-1198.8561,-286.05798,-9.5834398,9.5834398,-1.37181,1.0894964,5204.5386,3.9166019,4.7753186,-210.34509,-1147.8212,-278.63617,-9.1655598,9.1655598,-1.60313,477.63516,196.26311,281.37204,400.68616,76.949005,408.22726,585.81659,85.108925,177.58931,0.41090593,0.5890941,0.83889586,0.16110414,0.85468429,1.2264938,268.19736,1.5202812,0.026963869,4.2365179,1.0913926,0.69566494,223.17188
mol1999,O=C(C=Cc1cccc(N)c1)c1ccccc1,159,10,0.5,1,5,3.1493547,7.8420529,584,21,12,30,40.497643,1.3499215,13,4,0.12903225,12,31,2,5,0.16129032,17,0,9.3364515,8.350853,5.3855338,4.8927345,1,223.27499,17,0,0,15,0,0,0,1,1,0,0,18,12.087576,10.087576,8.2540197,7.0993195,0,0.54234898,5.1699252,82,1.6696876,1.1587049,-1.1587049,0.1605912,0.26084298,8.9080906,46.919247,17.238026,8.458519,0,0,0,38.973251,98.03923,0,0,0,13.566921,6.6511192,0.91531867,0.65854502,0.084681332,0.084681332,0.34145498,0,218.53636,157.23053,20.21804,20.21804,81.52388,0,1.158,-1.158,1.158,-1.158,0.16062176,0.26079446,0.91531867,0.65854502,0.084681332,0.084681332,0.34145498,0,218.53636,157.23053,20.21804,20.21804,81.52388,0,0.16062176,0.26079446,13.432098,6.8052931,4.3017831,8.8478317,4.3527679,2.6871679,2.2654445,36.97031,14.509691,6.9824171,1,0,0,1,13,13.566921,0,0,17.742489,178.31052,15.158071,0,3.1649001,32.897186,5.6876111,0,0,30.233366,0,0,176.43184,17.643185,2.7567475,7.0660901,23.862217,0,0,6.37115,2.7567475,209.32903,23.330795,0,43.09,0.68263149,238.75441,327.07983,3.4300001,4.9823852,-113.84819,-666.54694,34.540211,-8.4349899,8.4349899,-0.49515,65.257782,9.6715021,-0.020116333,36.74157,0.043067973,-3.6714017,0.54899359,2.7936075,0.15439133,15.459041,36.761684,3.5334282,-114.01435,-661.95636,34.476379,-8.9042301,8.9042301,-0.55180001,0.44917417,2886.9912,3.5958593,3.9077137,-105.46306,-652.33813,30.567961,-8.7786303,8.7786303,-0.64651,467.36639,257.54684,209.81953,424.96652,42.399845,298.23926,242.97102,47.727314,55.26823,0.55105984,0.44894016,0.90927923,0.090720788,0.63812733,0.51987267,261.10852,0.94846672,0.033705227,3.5018375,1.665815,0.64290178,235.40625
mol2000,O=C(O)C(=NO)Cc1ccc(OC)cc1,159,9,0.44444445,0.80000001,5,2.9825573,7.4852839,404,19,6,26,42.938404,1.6514771,11,7,0.26923078,6,26,2,8,0.30769232,18,0,8.1746454,6.0165076,4.2421842,2.7784741,0,209.20099,15,0,0,10,0,0,0,1,4,0,0,15,11.259149,6.8449349,7.1682339,3.7828231,0,0.56650949,4.9068904,68,2.2957358,1.5475934,-1.5475934,0.19905131,0.22480851,42.229744,38.316223,6.6995511,0,20.648346,0,14.708499,26.718348,24.509808,10.885262,0,0,24.733065,10.271297,0.67976898,0.44200671,0.1593134,0.32023102,0.55799329,0.16091764,149.35893,97.117775,35.00436,70.361206,122.60236,35.356846,1.548,-1.548,1.548,-1.548,0.19896641,0.2248062,0.67976898,0.44200671,0.1593134,0.32023102,0.55799329,0.16091764,149.35893,97.117775,35.00436,70.361206,122.60236,35.356846,0.19896641,0.2248062,13.066667,6.5540166,4.1652894,9.6408052,4.7202435,2.9407833,3.0337965,29.242723,14.899277,5.4468131,4,0,0,3,7,10.885262,0,0,0,116.90944,32.370327,44.099365,1.15247,10.999887,10.502212,49.46632,25.385227,3.185575,73.652138,0,70.572739,0,5.2434282,5.4397602,23.862217,30.39975,50.98933,8.4290028,0,89.441139,10.502212,35.383869,79.120003,0.79304951,219.72014,263.79309,1.428,4.5509696,-126.57452,-656.11591,-100.8549,-9.0830402,9.0830402,-0.36502999,52.338329,13.449258,-2.3838716,30.207182,0.090001591,-5.9564281,0.88970876,2.1715212,6.4770918,5.5306582,32.591053,4.468441,-127.00731,-651.55261,-107.52705,-8.9572296,8.9572296,-0.40292001,0.48179835,2255.425,3.2834644,4.1148801,-116.62307,-640.78119,-95.080292,-9.1738005,9.1738005,-0.57890999,413.03839,264.50815,148.53024,267.41873,145.61964,409.45859,229.92482,115.97789,179.53377,0.640396,0.35960397,0.64744282,0.35255718,0.99133301,0.55666697,224.82237,1.080357,0.12388512,3.0989208,1.149931,1.090737,193.64062
mol2001,Brc1ccc(NN=C([S+2]([O-])([O-])c2ccccc2)C(=O)c2sccc2)cc1,159,12,0.5,1,6,3.3320544,9.1373024,1653,39,17,39,74.211433,1.9028573,13,6,0.14634146,17,41,2,7,0.17073171,22,0,16.513613,9.9282036,10.614935,5.1873927,0,449.349,26,0,1,18,0,0,0,2,3,0,2,28,18.570704,11.949383,12.4812,7.5244045,0,0.41210872,5.8073549,134,1.6608343,2.1855066,-2.1855066,0.19021316,0.2127959,37.726952,46.919247,0,28.379631,0,12.643121,8.6756124,53.204216,120.83321,14.230966,3.8753545,0,13.566921,32.016521,0.82019013,0.63892835,0.12251251,0.17980988,0.36107165,0.057297371,305.16959,237.72719,45.583443,66.902176,134.34456,21.318733,2.187,-2.1849999,2.187,-2.1849999,0.1902149,0.21281464,0.82019013,0.63892835,0.12251251,0.17980988,0.36107165,0.057297371,305.16959,237.72719,45.583443,66.902176,134.34456,21.318733,0.1902149,0.21281464,20.727041,9.4674559,5.2992001,18.252987,8.292944,4.6240869,5.8219619,53.80431,25.87569,10.916771,4,0,0,1,17,55.004482,0,0,9.4210396,265.68488,30.346483,0,4.6661,0,72.869431,6.8792672,0,25.220617,18.213741,0,212.94614,0,79.988525,10.8201,72.033905,16.663008,1.5507339,1.3584013,23.700081,209.89104,6.8095174,84.111046,75.599998,0.93364245,372.07175,481.28595,4.724,6.8421955,-199.32945,-1439.5979,52.98045,-9.1227703,9.1227703,-1.10964,57.411861,14.377584,-1.2910295,37.348351,0.052452076,-14.112665,-0.093468271,2.7918181,1.5278219,2.9351225,38.639381,7.7236905,-202.12431,-1423.1997,169.54704,-9.3565197,9.3565197,-2.0010099,2.1447794,8487.5244,4.3460894,7.6710577,-184.71086,-1397.9775,57.040279,-9.0367298,9.0367298,-1.06927,599.54163,274.61185,324.92978,510.40503,89.136589,600.57611,709.97156,50.317921,109.39544,0.45803633,0.54196364,0.85132545,0.14867456,1.0017254,1.1841906,390.35712,1.2695155,0.23819795,3.1270044,1.870917,1.5261509,353.95312
mol2005,[S+2]([O-])([O-])([O-])[O-].[N+]c1ccccc1C=Cc1ccccc1[N+],159,9,0.8888889,8,1,2.9275658,7.7743769,488,21,12,37,65.446808,1.7688326,16,4,0.10810811,12,37,1,5,0.13513513,24,0,12.045454,7.7735028,7.272491,4.5653839,0,308.358,21,0,0,14,0,0,0,2,4,0,1,21,15.880469,9.3804693,9.7708569,6.6161566,0,0.45371634,5.3923173,98,1.7846469e-08,3.0849273,-3.0849273,0.11371648,0.14744295,4.4170794,42.653858,13.399102,0,0,0,51.714077,73.529427,49.019615,0,16.512768,0,0,66.243912,0.6284669,0.64665288,0.20864893,0.37153313,0.35334712,0.16288419,199.53185,205.30573,66.243912,117.95799,112.18412,51.714077,3.0899999,-3.085,3.0899999,-3.085,0.11359223,0.14748785,0.6284669,0.56945419,0.20864893,0.37153313,0.43054584,0.16288419,199.53185,180.79591,66.243912,117.95799,136.69392,51.714077,0.11359223,0.14748785,19.047619,9.2091837,8.8888893,15.571851,7.4477539,7.1292105,5.522634,43.616688,23.243313,8.1798344,0,4,2,0,12,64.033043,64.033043,35.484978,35.484978,162.50203,29.911869,0,0.2658,65.794373,96.343376,9.3141327,0,6.37115,0,0,141.14548,35.286369,5.513495,7.7382798,96.343376,0,65.794373,6.37115,5.513495,141.14548,35.286369,9.3141327,123.56,0.80333233,317.48984,383.8486,1.972,2.8069899,-169.25645,-1122.7788,-127.79661,-8.3752203,8.3752203,-0.38306999,-15.158863,44.075535,-175.28682,-75.563675,0.039633464,-46.079865,-1.9837613,7.8798862,17.923286,10.393517,99.723152,4.1195889,-170.87544,-1094.4348,58.608879,-8.8384304,8.8384304,-1.6147701,3.779063,3503.812,3.3708761,13.977248,-155.64314,-1109.0093,-89.439041,-8.9950895,8.9950895,-0.97978002,496.22049,249.27716,212.64622,350.57321,145.64726,770.26642,656.01361,36.630936,114.25282,0.50235164,0.42853174,0.70648682,0.29351321,1.5522665,1.3220204,296.55115,1.1297104,0.038801212,3.0061374,2.0423563,0.59214962,272.95312
mol2008,FC(F)(F)C=1N=C2C=CC=CC2=NC(=O)C=1NNC=1=NN=C(C=1)c1ccccc1,159.5,14,0.5,1,7,3.5882277,9.4196863,2314,48,6,41,75.664795,1.8454828,12,5,0.11363637,6,44,9,5,0.11363637,29,0,14.604499,10.273502,8.3780956,5.3153839,1,397.34,29,0,0,19,0,3,0,6,1,0,0,32,20.43251,12.18987,13.914835,7.5714984,0,0.38828552,6,156,1.3658817,2.3763032,-2.3763032,0.18346336,0.11458797,25.654007,56.052963,13.399102,23.937576,0,12.949531,9.0455017,24.509808,95.205368,9.4210396,39.601261,11.365152,17.442276,0,0.84995592,0.58344501,0.085082173,0.15004407,0.41655499,0.064961903,287.78113,197.54491,28.807428,50.80246,141.03868,21.995033,2.378,-2.3740001,2.378,-2.3740001,0.18334734,0.11457456,0.84995592,0.58344501,0.085082173,0.15004407,0.41655499,0.064961903,287.78113,197.54491,28.807428,50.80246,141.03868,21.995033,0.18334734,0.11457456,22.203125,9.6465025,5.4375181,14.881848,6.3648787,3.5462642,3.2662468,50.514515,21.645485,9.8117409,5,0,0,2,15,43.774151,0,0,18.842079,205.0649,57.637848,0,2.4972,35.776459,22.391241,23.862217,0,3.185575,72.410568,0,176.43184,0,44.880341,10.24934,23.862217,111.77741,43.535973,8.69907,0,176.43184,14.631725,0,90.57,0.85731846,338.58359,463.46838,4.53476,5.3406463,-243.2056,-1646.9587,82.015839,-9.1201496,8.4575901,-5.4130998,106.09373,35.781315,3.687254,49.535778,0.55091828,-7.498528,0.18653592,4.0277171,2.835006,16.011469,45.848526,4.6202192,-242.68474,-1641.3331,36.826241,-9.23491,8.8085699,-5.66047,0.72589302,8870.1543,4.7248111,4.9179912,-217.62103,-1597.5734,39.243408,-9.2051802,8.5050602,-5.5464602,616.51062,274.68063,341.82996,546.00305,70.507553,653.19055,811.50433,67.14933,158.31378,0.44554082,0.55445915,0.88563448,0.11436552,1.059496,1.3162861,361.37045,1.2059449,0.028150847,5.1276131,1.3664519,0.86032188,329.48438
mol2009,O=[N+]([O-])c1cccc(c1)c1oc(cc1)C=CC(=O)c1oc(C)cc1,159.5,14,0.5,1,7,3.6101043,8.8350534,1554,32,16,37,57.975769,1.5669127,13,6,0.15384616,16,39,3,7,0.17948718,20,0,12.761958,10.273502,7.1627941,5.5534182,1,323.30399,24,0,0,18,0,0,0,1,5,0,0,26,17.104084,12.112519,11.524878,7.8264999,0,0.43739632,5.7004399,124,1.3942524,1.9116077,-1.9116077,0.14218469,0.23892562,39.514507,46.681892,25.375559,8.458519,8.458519,6.6995511,0,92.2771,24.509808,0,0,0,47.497971,5.0075121,0.7777741,0.55600327,0.17244259,0.2222259,0.44399676,0.049783316,236.81738,169.29239,52.505482,67.663551,135.18855,15.158071,1.915,-1.911,1.915,-1.911,0.14203656,0.23914181,0.7777741,0.55600327,0.17244259,0.2222259,0.44399676,0.049783316,236.81738,169.29239,52.505482,67.663551,135.18855,15.158071,0.14203656,0.23914181,18.781065,8.5895061,5.0192595,12.3163,5.5192504,3.1780255,2.8323646,45.458309,20.25769,8.7673302,1,0,0,0,13,13.566921,0,0,0,193.72997,87.93071,0,4.6523199,0,12.773228,0,50.935009,40.208679,19.014692,0,167.42305,17.643185,36.082764,8.7607899,49.962524,0,50.935009,16.346462,11.391144,158.78867,23.330795,33.326015,89.169998,0.78639233,304.48093,411.12305,3.483,5.7877493,-185.82851,-1160.1045,22.98983,-8.9942102,8.9942102,-1.39741,43.428558,10.44488,-4.926733,27.080179,0.025326811,-7.9643674,0.64617586,3.051182,0.36186519,2.1808133,32.006912,5.9552364,-186.31139,-1150.0406,-4.1638398,-9.0365696,9.0365696,-1.13948,1.2327843,7332.8784,4.762464,5.6972404,-171.6134,-1136.7902,-12.01382,-9.0873404,9.0873404,-1.4193701,583.19165,303.35971,279.83197,448.85269,134.33897,580.93384,534.75891,23.527735,46.174942,0.52017152,0.47982848,0.76964867,0.23035133,0.9961285,0.91695219,334.70853,1.1074425,0.012996749,4.3548169,1.9862876,0.49646345,291.9375
mol2011,O=C1OC(=NC1=Cc1oc(C)cc1)c1ccccc1,159.5,11,0.45454547,0.83333331,6,3.1962793,8.1763697,747,24,11,30,45.794724,1.5264908,11,3,0.09375,11,32,3,4,0.125,18,0,10.290761,8.6188021,5.8665519,4.3987174,0,253.25699,19,0,0,15,0,0,0,1,3,0,0,21,13.242276,10.120955,9.2203465,6.1935067,0,0.51875818,5.3923173,100,1.5065122,1.5155566,-1.5155566,0.21029441,0.30385181,27.259602,34.123089,23.61659,12.949531,0,0,14.708499,43.257484,61.274521,0,0,5.6825762,16.070677,2.503756,0.83861625,0.53340638,0.10046543,0.16138373,0.46659359,0.060918298,202.48082,128.78902,24.25701,38.965508,112.65731,14.708499,1.517,-1.516,1.517,-1.516,0.21028346,0.3040897,0.83861625,0.53340638,0.10046543,0.16138373,0.46659359,0.060918298,202.48082,128.78902,24.25701,38.965508,112.65731,14.708499,0.21028346,0.3040897,13.959184,6.1854935,3.3659606,9.2818594,4.0098972,2.1389596,1.9589107,37.240723,18.135277,7.13626,2,0,0,0,10,19.249496,0,0,0,158.08495,56.282131,0,2.9325199,0,12.560065,34.862103,0,14.083217,29.049623,0,123.50229,17.643185,33.326015,7.0493002,44.36945,16.78553,0,16.839964,0,123.50229,30.203249,33.326015,51.799999,0.75556523,241.44632,335.18878,2.8380001,1.6072603,-140.35101,-815.23065,8.7859097,-8.70996,8.70996,-1.36296,39.944374,17.057487,-3.2010636,18.651178,0.039533343,-2.571877,-0.78437752,1.8585922,0.22934456,3.1219609,21.852242,1.5752416,-140.70824,-813.45215,-18.081341,-8.7996302,8.7996302,-1.31603,0.28080934,3812.2012,3.8797808,1.3903629,-129.54672,-798.20074,-20.152439,-8.8305502,8.8305502,-1.38665,485.10538,290.58057,194.52481,415.94995,69.155411,440.81073,294.8996,96.055763,145.91112,0.59900504,0.40099496,0.8574425,0.14255752,0.90869069,0.60790837,271.53308,1.0531805,0.015202323,4.3488069,1.2930592,0.5361979,240.46875
mol2013,Clc1ccc(cc1)C1Sc2[nH0][nH0]c([nH0]2N1)c1ccc(OC)cc1,159.5,14,0.5,1,7,3.4479246,8.7209911,1263,35,17,36,66.011581,1.8336551,13,4,0.1025641,17,39,0,4,0.1025641,22,0,13.80468,9.1961527,8.2869167,4.1814094,0,344.82599,23,0,0,16,1,0,0,4,1,0,1,26,15.811191,10.698306,11.241515,5.932653,0,0.46357921,5.7004399,126,1.3316895,1.5502251,-1.5502251,0.13434215,0.2244267,31.725943,59.64315,13.741035,11.190562,13.166624,0,0,75.737961,73.852371,18.842079,0,3.8753545,0,2.503756,0.93576372,0.57451093,0.020964688,0.064236261,0.42548907,0.043271575,284.73309,174.81152,6.3791108,19.545734,129.46732,13.166624,1.55,-1.552,1.55,-1.552,0.13419355,0.2242268,0.93576372,0.57451093,0.020964688,0.064236261,0.42548907,0.043271575,284.73309,174.81152,6.3791108,19.545734,129.46732,13.166624,0.13419355,0.2242268,16.467455,7.0869246,3.3833141,13.609815,5.8031993,2.751097,3.4339333,47.11031,21.467691,9.2699661,2,0,0,1,15,18.842079,0,0,9.4210396,229.08139,35.319462,0,3.8489001,10.999887,52.990814,0,0,3.185575,36.076946,0,150.15958,2.3471277,76.61161,9.1872702,0,46.102474,0.69307917,10.776131,26.90233,141.14548,0,106.75205,51.970001,0.83243388,304.27884,414.23831,4.158,6.6787119,-170.81538,-1125.5333,138.77756,-8.4794502,8.4794502,-0.86733001,64.709236,15.214935,1.7974901,39.167233,0.014014238,-3.2427921,-0.76732951,5.751781,0.28131044,5.328599,37.369743,5.9670415,-171.76152,-1122.4458,78.102173,-8.88342,8.88342,-0.76134998,0.65595388,6346.3379,4.2900424,7.15834,-153.39876,-1094.3516,112.2214,-8.8636303,8.8636303,-1.08167,566.48315,277.92004,288.56314,545.86926,20.613943,430.77609,447.84998,10.643074,17.073891,0.49060601,0.50939399,0.96361065,0.036389329,0.76043934,0.7905795,333.85986,1.1415716,0.064899333,3.803458,1.9043521,0.96894413,302.0625
mol2014,O=C1c2ccccc2[N+]([O-])=C1c1[nH0]cccc1.O=C(O)C(=O)O,159.5,8,0.75,3,2,2.7209797,8.0369692,502,32,12,33,57.132591,1.7312906,10,4,0.11764706,12,34,4,4,0.11764706,18,0,11.540649,8.1188021,6.2872047,4.1160254,1,314.25299,23,0,0,15,0,0,0,2,6,0,0,24,16.982763,9.6983061,10.930429,5.8914113,0,0.43892586,5.5849624,114,1.2892426e-08,2.7312462,-2.7312462,0.13041528,0.20108034,29.00082,36.331627,6.6995511,0,27.347897,15.158071,29.416998,36.764713,36.764713,0,0,5.6825762,40.700764,32.500603,0.49115038,0.51427007,0.26616859,0.50884962,0.4857299,0.24268101,145.56142,152.41336,78.883942,150.80692,143.95497,71.922966,2.7309999,-2.73,2.7309999,-2.73,0.13035518,0.2010989,0.49115038,0.51427007,0.26616859,0.50884962,0.4857299,0.24268101,145.56142,152.41336,78.883942,150.80692,143.95497,71.922966,0.13035518,0.2010989,19.326389,8.909091,4.7593293,12.928,5.840044,3.072,3.2826126,40.079929,16.74407,7.8791132,7,0,0,4,9,36.215019,0,0,0,133.16751,57.974171,54.267685,1.0646,0,44.767403,47.724434,77.60659,29.804539,0,0,140.71664,0,2.7567475,7.7677498,75.633232,16.78553,77.60659,5.9423227,2.7567475,140.71664,23.935287,0,133.31,0.84700322,296.36832,371.01749,1.103,3.08711,-190.38989,-1103.842,-88.71331,-8.7201405,8.7201405,-1.56741,73.575111,27.333008,4.2223573,39.58604,0.03496303,-19.176662,-0.74769753,2.2405753,1.7124802,5.1282244,35.363686,3.4036064,-190.91841,-1092.3042,-109.15768,-8.8596497,8.8596497,-1.5426199,1.2909212,7245.4111,4.8016644,3.3454404,-174.10773,-1079.3816,-127.32737,-8.8859501,8.8859501,-1.56367,559.9491,310.05975,249.88936,293.0314,266.91769,846.77313,682.19794,60.170391,164.57523,0.55372846,0.44627154,0.52331793,0.47668204,1.5122324,1.2183213,317.20657,1.1712201,0.0064335624,4.6387935,1.7241567,0.37207526,268.3125
mol2016,Clc1ccccc1NN=C(C#N)c1scc([nH0]1)c1ccccc1,159.5,13,0.46153846,0.85714287,7,3.4686799,8.7325306,1321,32,17,34,57.433121,1.6892095,11,5,0.1388889,17,36,1,6,0.16666667,17,1,13.473782,9.2735023,8.0311689,4.7767091,0,338.82199,23,0,0,17,1,0,0,4,0,0,1,25,16.070704,11.242276,11.275188,6.9494896,0,0.45137304,5.643856,116,1.4505833,1.4686944,-1.4686944,0.12339738,0.17481703,0,69.248322,20.299505,35.079182,0,0,0,26.718348,129.59724,0,31.038883,0,5.6825762,0,0.98211139,0.60767668,0.017888634,0.017888634,0.39232329,0,311.98148,193.03705,5.6825762,5.6825762,124.62701,0,1.4680001,-1.47,1.4680001,-1.47,0.12329701,0.17482993,0.98211139,0.60767668,0.017888634,0.017888634,0.39232329,0,311.98148,193.03705,5.6825762,5.6825762,124.62701,0,0.12329701,0.17482993,17.811199,8.909091,4.7593293,13.254134,6.5335236,3.4517233,3.7650518,46.734722,17.365276,9.52285,3,0,0,1,15,32.846104,0,0,9.4210396,236.43137,28.774267,0,4.8295841,0,37.430504,0,47.661102,0.92957383,16.663008,0,184.04759,0,73.183083,9.5114698,0,64.507896,0,17.531321,30.087906,174.60468,2.7567475,70.426331,61.07,0.8068909,317.66406,419.91055,4.3769999,4.4653368,-161.31982,-1020.7704,166.58604,-8.5710602,8.5710602,-1.0935301,64.973198,12.857295,2.1435478,43.948551,0.00019725942,-4.4946346,0.67672771,3.7077281,0.56000954,3.7827032,41.805,4.2057438,-162.05586,-1019.6172,146.05922,-8.8647003,8.8647003,-1.25301,0.86695844,7015.0552,4.5501924,3.4382403,-144.45384,-990.78369,165.84448,-8.86483,8.86483,-1.4743299,574.74249,276.37018,298.37231,570.30927,4.4332356,405.71143,438.6073,22.002132,32.895874,0.48085913,0.51914084,0.99228656,0.0077134292,0.70590121,0.76313704,336.70053,1.0809336,8.0384409e-05,4.8620224,1.6077366,0.043591604,313.45312
mol2018,Clc1c2OC(Oc2c(Cl)c(Cl)c1Cl)c1cc(C)cc(C)c1,159.8,9,0.44444445,0.80000001,5,3.0410764,8.5010815,875,37,12,31,51.757446,1.669595,10,3,0.090909094,12,33,0,3,0.090909094,21,0,14.161471,8.8094015,7.6681657,4.5207257,0,364.05499,21,0,0,15,4,0,0,0,2,0,0,23,15.309036,9.8948231,9.8799181,5.9375238,0,0.48250595,5.523562,116,1.7232888,1.268646,-1.268646,0.15532735,0.24156842,27.800856,35.14053,16.917038,11.154908,0,0,0,41.912434,155.0925,0,0,0,0,5.0075121,0.98291099,0.68940163,0.017088981,0.017088981,0.31059837,0,288.01828,202.01245,5.0075121,5.0075121,91.013336,0,1.2690001,-1.268,1.2690001,-1.268,0.15524034,0.24132492,0.98291099,0.68940163,0.017088981,0.017088981,0.31059837,0,288.01828,202.01245,5.0075121,5.0075121,91.013336,0,0.15524034,0.24132492,15.879017,5.8938775,2.8125,16.504786,6.1383371,2.9336076,4.8243775,43.39193,16.444071,8.5971537,0,0,0,0,17,0,0,0,0,263.98328,21.924551,0,6.5877399,21.999775,0,0,0,9.5567245,0,0,66.931976,8.5265026,233.73346,8.7866001,0,21.999775,0,28.570084,14.002426,52.929554,0,223.24661,18.459999,0.93736368,293.02579,388.38181,6.5149999,2.5738652,-181.8127,-1073.5219,-30.59012,-9.34375,9.34375,-0.72109997,54.006317,6.4985561,1.6572821,40.140221,0.006103944,-1.4164392,0.88010067,4.5610967,0.16781387,1.9202402,38.482941,3.2091789,-178.69972,-1062.9291,-50.761269,-9.6510096,9.6510096,-1.23256,0.21676859,5283.4727,3.8095725,1.8826436,-164.11784,-1052.1725,-47.681801,-9.0829897,9.0829897,-0.58278,549.89215,206.87766,343.01453,534.47906,15.413105,262.52774,434.94241,136.13687,172.41467,0.37621495,0.62378508,0.97197068,0.028029323,0.47741675,0.79095948,322.50552,1.2103018,0.10380637,3.3778026,1.6131589,1.0882941,300.79688
mol2019,O=C1C(=C)C2CC(OC(=O)C)C3C45COCC(C)(CCC4)C5CC(OC)C13C2OC(=O)C,159.89999,9,0.44444445,0.80000001,5,2.9900899,9.797533,2217,75,0,66,90.208389,1.3667938,34,9,0.12857144,0,70,4,10,0.14285715,66,0,19.478693,16.620956,11.801478,9.0881529,1,446.53998,32,0,0,25,0,0,0,0,7,0,0,36,23.051678,17.223249,15.113716,9.633317,0,0.36708876,6.1699252,190,1.7230622,2.5641844,-2.5641844,0.1011401,0.14767888,156.3315,95.802002,0,8.458519,0,29.416998,0,37.013794,49.750259,0,0,0,40.700764,10.015024,0.81255001,0.32159865,0.11863651,0.18744999,0.67840135,0.068813488,347.35608,137.47984,50.715786,80.132782,290.00903,29.416998,2.5639999,-2.5650001,2.5639999,-2.5650001,0.10101404,0.14775829,0.81255001,0.32159865,0.11863651,0.18744999,0.67840135,0.068813488,347.35608,137.47984,50.715786,80.132782,290.00903,29.416998,0.10101404,0.14775829,23.728395,8.0149384,3.0836484,21.188831,7.1299305,2.7357984,4.7210908,72.284966,47.707039,11.592759,5,0,0,0,22,45.708275,0,0,0,310.66138,42.88303,0,2.8529,0,21.178539,134.99214,41.852516,13.232388,38.569443,0,0,94.342026,132.07884,11.3399,115.5862,0,13.232388,22.591522,0,94.342026,63.031055,167.46271,88.129997,0.74995112,427.48886,595.42542,2.03,4.6274428,-256.28653,-2382.7083,-216.7057,-8.9270601,8.9270601,0.021500001,818.24103,406.63364,-4.7461405,174.01181,0.66926825,-5.8746195,10.360226,191.76451,0.36047497,35.447273,178.62881,10.805039,-256.99365,-2225.9019,-89.155586,-6.0539198,6.0539198,-2.88012,0.46097383,5838.312,3.6158755,1.9387797,-240.20494,-2250.5339,-195.54971,-9.2045803,9.2045803,-0.16259,621.16504,481.78818,139.37686,507.96378,113.20126,1235.3048,357.50165,342.41132,877.80322,0.77562022,0.22437976,0.81775975,0.18224023,1.9886903,0.57553411,435.99683,1.0479853,0.33476672,2.6506186,2.4413075,1.5336221,426.09375
mol2021,FC(F)(F)c1cccc(NN=C2C(=O)N(N=C2C(F)(F)F)c2ccccc2)c1,160,13,0.46153846,0.85714287,7,3.5084987,9.3318043,2085,44,12,38,73.205322,1.9264559,10,5,0.125,12,40,3,6,0.15000001,25,0,13.713828,9.1961527,7.6381025,4.7320509,0,400.28198,28,0,0,17,0,6,0,4,1,0,0,30,20.526733,10.828063,13.070517,6.6935067,0,0.38983503,5.9068904,150,1.6303267,2.410639,-2.410639,0.18176331,0.10926386,6.6995511,47.296566,0,22.018116,0,0,31.040535,49.019615,61.274521,0,94.16925,0,13.566921,0,0.86278218,0.6706869,0.041733447,0.13721779,0.32931307,0.095484346,280.4776,218.0303,13.566921,44.607456,107.05476,31.040535,2.4100001,-2.4100001,2.4100001,-2.4100001,0.18174274,0.10912863,0.86278218,0.6706869,0.041733447,0.13721779,0.32931307,0.095484346,280.4776,218.0303,13.566921,44.607456,107.05476,31.040535,0.18174274,0.10912863,22.68,9.0133333,5.5867767,16.371975,6.42169,3.9433532,3.7548482,45.131931,21.74807,8.6872921,3,0,0,1,18,32.409,0,0,9.4210396,234.0278,39.747734,0,4.7498999,3.0017917,36.420025,23.862217,0,3.185575,33.326015,7.7595162,158.78867,0,95.274178,9.0036697,23.862217,123.08669,18.520824,3.185575,23.401724,158.78867,10.772279,0,57.060001,0.94496244,325.08508,423.59564,4.8035202,0.26253572,-276.2533,-1682.8402,-175.10925,-9.1319599,9.1319599,-1.63969,82.407028,26.410141,2.9684515,44.673824,0.0046940274,-5.5009561,0.18566744,4.5190873,0.86048335,6.6136136,41.705372,1.3627073,-274.93787,-1676.1997,-201.93134,-9.4802198,9.4802198,-1.73195,0.40129188,8523.6211,4.6145468,0.68423605,-249.39207,-1625.6277,-205.74864,-9.0941,9.0941,-1.86857,590.06458,214.48988,375.57468,551.03735,39.027225,516.92065,905.13495,161.08478,388.21432,0.36350241,0.63649762,0.93385941,0.0661406,0.87604082,1.5339592,344.40771,1.271872,0.006785301,4.296236,2.1114469,0.35389361,314.71875
mol2024,O=C(Nc1ccccc1)C(Nc1ccccc1N)(c1ccccc1)c1ccccc1,160,11,0.45454547,0.83333331,6,3.1850288,9.5932913,2172,50,24,53,72.571541,1.3692744,23,8,0.14285715,24,56,1,8,0.14285715,31,0,16.455254,14.469655,9.8022003,8.3094015,0,393.48999,30,0,0,26,0,0,0,3,1,0,0,33,20.813345,17.39913,14.698344,11.965345,0,0.37824166,6.044394,156,1.6288853,2.2440619,-2.2440619,0.11354569,0.14439803,20.098654,81.042336,25.857038,8.6190128,0,12.949531,0,53.436695,183.82356,0,0,0,13.703812,6.7880106,0.91769671,0.63435948,0.050432887,0.082303271,0.36564055,0.031870384,372.87729,257.75208,20.491823,33.441353,148.56657,12.949531,2.2460001,-2.243,2.2460001,-2.243,0.11353517,0.1444494,0.91769671,0.63435948,0.050432887,0.082303271,0.36564055,0.031870384,372.87729,257.75208,20.491823,33.441353,148.56657,12.949531,0.11353517,0.1444494,23.168043,11.227654,5.5067639,15.970856,7.6320162,3.7061601,4.062994,65.198242,26.761761,12.140492,1,0,0,3,22,13.566921,0,0,29.107641,304.77847,33.048183,0,5.5746999,32.897186,41.280285,23.862217,0,6.37115,0,0,335.22049,0,8.2702427,12.33298,23.862217,0,0,6.37115,44.291744,368.11768,5.2587838,0,67.150002,0.68903464,406.31863,571.07434,5.4229999,1.5776926,-198.78267,-1741.7637,104.29638,-8.0785999,8.0785999,0.05728,135.92708,26.078924,1.7592057,77.07032,0.19882168,-1.0281739,0.29310054,14.601903,1.2927898,17.684019,75.311111,2.968925,-198.99228,-1721.9723,126.0279,-8.4459,8.4459,-0.1875,0.49847165,5882.8462,3.8665791,1.8846573,-182.68011,-1705.0494,93.46769,-8.3730803,8.3730803,-0.08856,669.08868,379.45038,289.63834,651.28271,17.805965,852.24554,649.65875,89.812065,202.58682,0.56711519,0.43288478,0.97338772,0.026612265,1.2737408,0.97096056,421.12839,0.98284197,0.40415385,3.1204703,2.1530817,1.9837795,400.35938
mol2025,S1c2[nH0][nH0]c([nH0]2NC1c1ccc(OC)cc1)c1ccccc1,160,13,0.46153846,0.85714287,7,3.3753107,8.5946407,1106,33,17,36,60.814331,1.6892869,14,4,0.1025641,17,39,0,4,0.1025641,22,0,12.748137,9.2735023,7.8092866,4.2707257,0,310.38098,22,0,0,16,0,0,0,4,1,0,1,25,14.940947,10.828063,10.847668,6.1161566,0,0.47938794,5.643856,120,1.3401693,1.5678273,-1.5678273,0.13283387,0.2219072,27.206198,63.908539,13.741035,11.190562,13.166624,0,0,26.718348,105.54494,18.842079,0,3.8753545,0,2.503756,0.93182451,0.5493055,0.022250323,0.06817548,0.4506945,0.045925155,267.1517,157.48448,6.3791108,19.545734,129.21295,13.166624,1.567,-1.568,1.567,-1.568,0.13273771,0.22193877,0.93182451,0.5493055,0.022250323,0.06817548,0.4506945,0.045925155,267.1517,157.48448,6.3791108,19.545734,129.21295,13.166624,0.13273771,0.22193877,15.5232,6.8571429,3.1653478,11.859602,5.1664934,2.3609564,2.785116,45.597103,22.140898,8.7740288,2,0,0,1,14,18.842079,0,0,9.4210396,210.78819,35.319462,0,3.1691999,10.999887,52.990814,0,0,3.185575,36.076946,0,164.30215,2.3471277,37.462971,8.6522703,0,46.102474,0.69307917,10.776131,23.401724,158.78867,0,67.603409,51.970001,0.77929884,286.69745,398.28238,3.566,5.8358178,-155.20044,-1042.8324,145.47769,-8.4850702,8.4850702,-0.64579999,64.301186,15.061836,2.2513151,39.004208,0.021642432,-3.2215924,-0.84666294,5.6663842,0.20787807,5.3937736,36.752892,5.4503765,-156.9951,-1042.1675,85.329262,-9.0192499,9.0192499,-0.55037999,0.41936773,4773.019,3.9214711,6.2877717,-140.32925,-1014.5544,118.47549,-8.9315996,8.9315996,-0.92653,534.49255,296.83536,237.65718,512.74829,21.744257,465.14102,372.64645,59.178177,92.494545,0.55535924,0.44464079,0.95931792,0.040682059,0.8702479,0.69719672,319.04047,1.0835315,0.073567592,3.8865891,1.7258668,1.054173,286.45312
mol2026,S=C1Sc2[nH0][nH0]c([nH0]2N1)C(F)(F)F,160,6,0.5,1,3,2.4013612,7.1137271,223,17,5,14,30.548082,2.1820059,1,1,0.06666667,5,15,1,1,0.06666667,9,0,7.425024,2,4.2220979,0.25,0,226.20599,13,0,0,4,0,3,0,4,0,0,2,14,9.6378279,2.2320509,5.982182,0.28867513,0,0.64772749,4.8073549,72,2.1051939,1.2044441,-1.2044441,0.37671328,0.18642066,10.651674,0,31.384512,8.6190128,13.166624,11.190562,9.0455017,19.760618,0,18.842079,39.601261,0,0,0,0.79414332,0.48196146,0,0.20585671,0.51803851,0.20585671,128.85916,78.203957,0,33.402691,84.057884,33.402691,1.205,-1.204,1.205,-1.204,0.37676349,0.18687707,0.79414332,0.48196146,0,0.20585671,0.51803851,0.20585671,128.85916,78.203957,0,33.402691,84.057884,33.402691,0.37676349,0.18687707,9.5510206,3,1.6460905,8.3351812,2.5859482,1.4041055,1.6580267,19.577793,10.762207,4.1193771,3,0,0,1,5,50.226589,0,0,9.4210396,64.532028,35.008862,0,1.0865,0,52.990814,0,0,2.3279202,0.69307917,7.7595162,0,0,122.29191,4.2958698,0,79.982925,8.4525948,2.3279202,17.888229,0,0,77.411568,74.830002,1.2452612,162.26184,181.65346,2.6717601,3.3962064,-138.51538,-590.71472,2.21141,-9.6119003,9.6119003,-2.04761,25.399452,12.891076,7.0282598,7.0564933,0.00061728817,-2.3734908,-1.1836714,6.6341662,5.0787959,0.00077063288,0.028233202,3.7650836,-140.84691,-595.1593,-47.224369,-10.33732,10.33732,-2.03175,0.56926,1579.3569,2.6423361,2.9190867,-122.64357,-554.49579,-14.07348,-10.07654,10.07654,-2.6682999,336.49701,129.86613,206.63089,306.15659,30.340435,156.48869,248.78358,76.764755,92.294899,0.38593546,0.61406451,0.90983444,0.090165541,0.46505225,0.73933369,171.38403,1.5541797,0.044293132,1.9548035,1.299287,0.41140664,145.54688
mol2028,S(C)c1[nH0][nH0](c(N)c1C(=O)OCC)C(=O)c1ccc(OC)cc1,160,13,0.46153846,0.85714287,7,3.3453865,8.7525139,1220,37,11,40,72.032005,1.8008002,17,11,0.2682927,11,41,2,11,0.2682927,28,0,13.846024,9.5165081,8.0385065,3.5284741,0,335.384,23,0,0,15,0,0,0,3,4,0,1,24,16.982763,10.576985,11.027606,4.6734333,0,0.43892586,5.5849624,114,1.9976619,2.1236496,-2.1236496,0.14103004,0.16382736,52.798512,61.798286,39.31274,0,0,27.65803,0,88.491035,0,19.760618,9.4210396,0,33.784962,5.0075121,0.80341989,0.46286985,0.11475952,0.19658008,0.53713012,0.08182057,271.58224,156.46516,38.792473,66.4505,181.56757,27.65803,2.1199999,-2.1240001,2.1199999,-2.1240001,0.14103773,0.16384181,0.80341989,0.46286985,0.11475952,0.19658008,0.53713012,0.08182057,271.58224,156.46516,38.792473,66.4505,181.56757,27.65803,0.14103773,0.16384181,19.326389,8.909091,4.3456788,15.439127,7.0395513,3.405302,4.7254143,47.143482,27.93252,8.8702326,3,0,0,1,11,36.554882,0,0,17.742489,205.92154,60.990238,0,1.8329999,43.897076,31.443827,10.999887,20.926258,54.095581,68.196945,0,70.572739,0,73.116905,8.7100401,58.724319,29.439466,1.1219065,11.614578,2.3279202,103.46992,33.930508,132.62061,96.440002,0.80580056,338.03275,416.21219,2.7909999,3.0721345,-184.27951,-1239.043,-64.403328,-8.3374996,8.3374996,-0.59825999,54.702705,13.235772,-1.7863544,36.317741,0.022307925,-3.2630789,1.4477201,3.1770673,0.83072704,0.50209433,38.104099,2.5952303,-186.31926,-1230.0507,-93.617981,-9.1946297,9.1946297,-0.60868001,0.40400022,5607.7896,4.0890713,3.7233551,-168.48033,-1210.9008,-78.980591,-8.7299204,8.7299204,-0.93790001,578.21783,386.58517,191.63266,501.97195,76.245872,819.56055,407.02777,194.9525,412.53278,0.66858047,0.3314195,0.86813641,0.13186358,1.4173907,0.70393503,347.24103,1.0890195,0.026955582,4.3233256,1.8248419,0.70981032,307.96875
mol2029,O=[N+]([O-])c1ccc(Nc2ccc(C)cc2)c(N)c1,160,11,0.45454547,0.83333331,6,3.1944571,8.008914,659,25,12,31,50.613766,1.6327021,13,5,0.15625,12,32,1,5,0.15625,19,0,9.8825121,7.5414519,5.4368315,4.059401,0,243.26599,18,0,0,13,0,0,0,3,2,0,0,19,13.120955,8.8364992,8.5585508,5.6766701,0,0.52150291,5.2479277,90,1.779774,1.401883,-1.401883,0.19452821,0.21457882,57.404621,33.885735,25.857038,0,0,6.6995511,0,55.51239,26.718348,0,0,0,34.06794,6.6511192,0.80786371,0.49818242,0.16499026,0.19213629,0.50181758,0.027146028,199.37813,122.9498,40.719059,47.41861,123.84695,6.6995511,1.404,-1.4,1.404,-1.4,0.19444445,0.215,0.80786371,0.49818242,0.16499026,0.19213629,0.50181758,0.027146028,199.37813,122.9498,40.719059,47.41861,123.84695,6.6995511,0.19444445,0.215,14.409972,6.43787,3.9958377,10.168867,4.4408741,2.7101052,2.5088143,36.452309,15.467691,6.8246818,0,0,0,2,10,0,0,0,23.425066,146.30449,60.729252,0,3.2290201,32.897186,25.096367,0,50.935009,3.185575,0,0,123.50229,0,44.353004,7.1970501,7.0856161,0,50.935009,3.185575,29.037741,156.39948,0,33.326015,83.870003,0.75283432,246.79674,323.13351,2.803,6.4153833,-134.49409,-793.21375,51.606621,-8.45333,8.45333,-0.98255002,74.240555,11.563223,-3.6418333,36.772434,0.062919967,-4.8478065,0.63348365,3.6818881,0.65166384,21.526608,40.414268,5.6460118,-134.74681,-789.47638,68.119972,-8.72791,8.72791,-1.24462,1.1564577,3385.3157,3.7304299,6.0369086,-121.92193,-772.39252,33.348061,-8.6410704,8.6410704,-1.0998501,475.41049,285.93878,189.47171,376.95212,98.458359,401.45804,265.26041,96.467064,136.19765,0.60145658,0.39854339,0.79289824,0.20710179,0.84444505,0.55796075,266.19604,1.0352433,0.040705271,3.5367153,1.544295,0.71355164,234.98438
mol2030,O=[N+]([O-])CC(=O)c1cccc(c1)C(=O)C[N+](=O)[O-],160,10,0.5,1,5,3.1321001,8.0339403,655,23,6,26,47.482376,1.8262453,8,6,0.23076923,6,26,4,6,0.23076923,16,0,9.0675316,5.7236147,4.7994747,3.0284741,0,252.18199,18,0,0,10,0,0,0,2,6,0,0,18,13.706742,6.5520415,8.3967543,4.1161566,0,0.50325835,5.1699252,84,2.4614649,1.8284667,-1.8284667,0.14596872,0.15591234,12.473147,17.061544,17.061544,0,16.917038,26.384649,0,12.254904,36.764713,0,0,0,94.995941,0,0.40876588,0.61567873,0.40611571,0.59123409,0.38432127,0.18511839,95.615852,144.01555,94.995941,138.29762,89.897926,43.301689,1.827,-1.8279999,1.827,-1.8279999,0.14614122,0.15590809,0.40876588,0.61567873,0.40611571,0.59123409,0.38432127,0.18511839,95.615852,144.01555,94.995941,138.29762,89.897926,43.301689,0.14614122,0.15590809,16.055555,7.5555553,5.6804733,10.981066,5.0402684,3.7197447,3.0748622,29.946344,13.173656,5.8256164,2,0,0,0,10,27.133842,0,0,0,116.30614,84.779137,0,0.60540003,0,25.546455,0,138.74918,54.095581,0,0,70.572739,0,0,5.8825798,61.895664,0,101.87002,6.37115,0,70.572739,48.254379,0,125.78,0.91123205,233.91348,276.74838,1.191,10.050799,-161.30278,-840.85413,-35.120949,-11.07289,11.07289,-1.77109,36.106049,5.5801525,-5.2760773,27.695721,0.087757923,-26.890959,1.4752032,2.2196856,0.64651406,-0.95247042,32.971798,9.8800068,-161.76379,-832.43597,-6.83605,-10.8099,10.8099,-1.81241,2.5198274,3735.3777,3.848666,9.7226524,-146.91946,-819.1535,-55.582321,-11.05444,11.05444,-1.76825,439.02432,160.24503,278.7793,190.96127,248.06305,292.76767,509.60855,118.53426,216.84088,0.36500263,0.63499737,0.43496743,0.5650326,0.66685981,1.1607752,238.26859,1.1931431,0.028043585,3.340023,1.3899212,0.55932754,211.35938
mol2031,[Br-].[P+](CCCC(=O)OCC)(c1ccccc1)(c1ccccc1)c1ccccc1,160,11,1,0,0,3.2454314,9.2671051,1728,43,18,54,76.51339,1.4169147,26,10,0.18181819,18,55,1,10,0.18181819,36,0,18.610779,14.488681,11.450779,7.7927108,1,457.34799,28,0,1,24,0,0,0,0,2,1,0,29,18.951536,16.744431,13.270022,10.564845,0,0.38060221,5.8579812,134,1.3054037e-07,2.2064469,-2.2064469,0.11888911,0.45321733,48.780842,107.18079,0,0,0,14.708499,0,100.97842,110.29414,0,0,0,13.566921,57.921444,0.80990082,0.62360293,0.15766095,0.19009916,0.3763971,0.032438226,367.23416,282.76093,71.488365,86.196869,170.67012,14.708499,2.2060001,-2.2079999,2.2060001,-2.2079999,0.118767,0.45289856,0.80990082,0.62360293,0.15766095,0.19009916,0.3763971,0.032438226,367.23416,282.76093,71.488365,86.196869,170.67012,14.708499,0.118767,0.45289856,24.271107,12.639889,6.25,20.929396,10.836824,5.336472,8.1002922,67.860619,38.777382,12.771635,1,1,1,0,23,13.566921,55.41769,0,0,348.72751,17.212255,0,1.3278,60.025063,7.7454643,34.862103,36.9655,0,0,0,264.64777,37.736813,42.948536,11.5882,93.817932,0,0,0,1.0692306,302.38458,44.710964,42.948536,26.299999,0.77576458,453.43103,589.5448,6.257,7.5309863,-197.43054,-1700.8784,-42.390308,-7.0804901,7.0804901,-0.67809999,53.98455,4.8311181,4.6360021,49.614944,0.052124735,-86.762863,0.41611364,4.4427576,11.177166,-5.3725066,44.978943,14.120266,-198.69756,-1643.238,24.52137,-6.6315999,6.6315999,-1.73601,10.137808,11610.751,5.0385637,15.133198,-186.66971,-1635.1687,1.95502,-7.6317601,7.6317601,-1.15897,800.56165,401.24512,399.31653,617.87518,182.68648,885.14673,881.69092,1.9285866,3.4558289,0.50120455,0.49879548,0.77180213,0.22819787,1.1056572,1.1013404,487.39493,1.0638705,0.34670883,3.2952645,2.2144442,1.9403172,429.89062
mol2037,FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1c[nH0]ccc1,160.5,12,0.5,1,6,3.3044043,8.8909864,1340,36,12,34,64.786568,1.9054873,10,4,0.11111111,12,36,3,5,0.1388889,21,0,12.027148,8.1961527,6.7602034,3.9047005,0,333.27298,24,0,0,15,0,3,0,5,1,0,0,26,17.15649,9.7507124,11.465345,5.588335,0,0.43739632,5.7004399,126,1.6423943,2.0719702,-2.0719702,0.21147299,0.12712333,33.491833,51.787575,0,22.018116,0,0,21.995033,49.019615,36.764713,0,58.44334,0,19.249496,0,0.85912299,0.55838138,0.065749615,0.14087704,0.44161859,0.075127415,251.52519,163.47716,19.249496,41.24453,129.29256,21.995033,2.073,-2.0710001,2.073,-2.0710001,0.21128799,0.12699179,0.85912299,0.55838138,0.065749615,0.14087704,0.44161859,0.075127415,251.52519,163.47716,19.249496,41.24453,129.29256,21.995033,0.21128799,0.12699179,18.781065,8.1314831,4.6011772,13.028987,5.5433025,3.0973217,3.0093174,41.040932,19.45907,8.0216789,4,0,0,1,13,38.091576,0,0,9.4210396,196.02988,39.747734,0,2.8146,3.0017917,53.205551,23.862217,0,0,33.326015,0,157.931,0,50.393833,8.2712698,23.862217,94.991882,10.761308,0,23.401724,157.931,10.772279,0,69.949997,0.87550396,292.76971,380.66415,2.5987599,4.7097487,-210.96263,-1283.0544,-9.8312702,-9.0498695,9.0498695,-1.5647,79.367538,26.484749,3.2249463,42.602951,0.00096092775,-5.6960754,0.3090713,3.9432852,0.69117081,6.0265231,39.378006,5.3313198,-210.42999,-1280.4005,-46.825508,-9.3749599,9.3749599,-1.5718,0.66314697,5259.6792,3.9726431,4.9750633,-188.81645,-1237.3716,-41.222301,-9.0182505,9.0182505,-1.76941,540.83356,268.86664,271.96692,486.02957,54.803974,557.36053,563.24347,3.1002784,5.8829432,0.49713379,0.50286621,0.89866757,0.10133243,1.0305583,1.041436,306.93564,1.1969401,0.0043469742,4.0249424,1.9485232,0.26537085,278.4375
mol2039,O=C1CC2CC(O)CCC2(C)C2CC(O)C3(C)C(CCC3C(C)CCC(=O)OCC)C12,160.5,16,0.5,1,8,3.5844371,9.6115084,2569,63,0,73,91.558784,1.25423,42,12,0.15789473,0,76,2,12,0.15789473,74,0,19.809042,17.689871,12.668848,11.251403,1,434.617,31,0,0,26,0,0,0,0,5,0,0,34,22.551678,17.84457,14.6231,11.405451,0,0.36875206,6.0874629,174,1.5376256,2.3032353,-2.3032353,0.11382256,0.17009835,170.95653,41.822693,8.458519,0,20.648346,14.708499,0,79.656868,56.243034,0,0,0,27.133842,18.038837,0.81600285,0.4137221,0.1032124,0.18399718,0.5862779,0.080784775,357.13763,181.07259,45.17268,80.529526,256.59457,35.356846,2.3,-2.3010001,2.3,-2.3010001,0.11391304,0.17036071,0.81600285,0.4137221,0.1032124,0.18399718,0.5862779,0.080784775,357.13763,181.07259,45.17268,80.529526,256.59457,35.356846,0.11391304,0.17036071,24.134949,8.9818439,3.9669421,22.730574,8.4417458,3.7227769,6.1898623,77.775307,49.746693,11.991298,4,0,0,2,24,27.133842,0,0,0,312.13699,25.670774,27.133842,4.1353998,50.770454,13.433075,71.661621,20.926258,26.464777,0,0,0,169.81564,133.30406,11.80346,58.724319,50.770454,26.464777,12.937299,0,169.81564,34.359333,133.30406,83.830002,0.69702232,437.66718,623.53381,3.9360001,5.71491,-239.05307,-2255.6809,-273.85941,-10.10463,10.10463,0.92268997,120.43639,32.07151,-1.8953978,57.619553,0.0089169107,-4.9156899,0.68919671,14.35251,0.23850629,15.694712,59.51495,5.3951573,-239.84731,-2221.9604,-187.42458,-10.51885,10.51885,0.70115,1.0487635,10251.196,4.8566179,5.8254342,-225.46074,-2229.6096,-254.08881,-10.25859,10.25859,0.86645001,683.02576,523.81488,159.21088,549.80023,133.22554,1204.7743,366.34424,364.604,838.42999,0.76690352,0.23309645,0.80494797,0.195052,1.7638781,0.53635496,472.68381,0.97372705,0.074689165,4.5909405,1.6200401,1.2546728,446.34375
mol2040,O=C1N=C2=CC=CC=C2N=C(C)C1=NNC=1=NN=C(C=1)c1ccccc1,160.5,14,0.5,1,7,3.5881703,9.0792465,1816,42,6,40,63.353756,1.5838439,14,4,0.093023255,6,43,10,5,0.11627907,27,0,13.917819,10.773502,8.0083628,5.5653839,0,342.362,26,0,0,19,0,0,0,6,1,0,0,29,17.93251,12.68987,12.70351,7.8601732,0,0.42228913,5.8579812,138,1.2715218,1.7887235,-1.7887235,0.17138922,0.14691421,38.450165,49.353413,13.399102,15.318564,0,0,12.949531,49.957035,95.205368,9.4210396,15.103616,9.5579309,13.566921,0,0.88806599,0.59826952,0.071753316,0.11193398,0.40173048,0.040180661,286.20831,192.8119,23.124851,36.074383,129.47078,12.949531,1.788,-1.79,1.788,-1.79,0.17170022,0.14692737,0.88806599,0.59826952,0.071753316,0.11193398,0.40173048,0.040180661,286.20831,192.8119,23.124851,36.074383,129.47078,12.949531,0.17170022,0.14692737,19.322235,9,4.716269,12.606512,5.7617798,2.978579,2.7936902,50.177101,20.882898,9.6837883,6,0,0,1,12,53.19519,0,0,9.4210396,189.70193,57.637848,0,2.2004001,17.888229,16.163252,23.862217,0,3.185575,86.316826,0,176.43184,0,33.326015,10.28987,23.862217,83.560081,17.888229,5.9423227,0,176.43184,16.163252,33.326015,90.900002,0.76053864,322.28268,450.15729,3.9170001,8.5221596,-181.22455,-1249.8145,250.42416,-8.2075596,8.2075596,-2.91471,147.71288,51.122166,4.7391238,50.385502,0.20317182,-7.8983769,-7.0553761,43.778069,38.819851,9.2793474,45.646378,8.7761154,-181.49953,-1249.3625,193.41541,-8.4635096,8.4635096,-2.72648,1.2046024,7486.0005,4.6760821,8.6748133,-161.6196,-1217.5461,202.58633,-8.5883799,8.5883799,-2.70839,602.44727,309.57492,292.87234,536.28143,66.165833,553.51996,524.24152,16.702581,29.278471,0.51386225,0.48613772,0.89017159,0.10982842,0.91878575,0.87018651,349.01425,1.0635973,0.079557464,4.7253246,1.4353156,1.3328218,321.89062
mol2041,BrC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Br)c1cccc2ccccc21,160.5,12,0.5,1,6,3.3526921,9.1255283,1622,45,16,38,69.343048,1.8248169,12,5,0.125,17,40,2,5,0.125,21,0,16.383545,9.9282036,9.4153814,5.9700847,1,480.112,26,0,2,18,0,0,0,2,4,0,0,28,18.84457,11.68987,12.396754,8.2659864,0,0.41210872,5.8073549,136,1.693537,1.6985799,-1.6985799,0.16591416,0.15208426,22.994215,62.964832,0,0,0,13.399102,0,18.880524,173.03403,0,0,0,67.862099,0,0.77373064,0.72334021,0.18895996,0.22626935,0.27665976,0.037309397,277.8736,259.77664,67.862099,81.2612,99.358147,13.399102,1.698,-1.699,1.698,-1.699,0.16607773,0.15185404,0.77373064,0.72334021,0.18895996,0.22626935,0.27665976,0.037309397,277.8736,259.77664,67.862099,81.2612,99.358147,13.399102,0.16607773,0.15185404,20.727041,9,4.54321,17.915379,7.7314401,3.8857102,5.3273721,51.189514,18.210484,10.343321,0,0,0,0,20,0,0,0,0,266.72928,81.2612,0,6.4194002,0,14.171232,0,101.87002,6.37115,0,0,181.57777,8.5606508,97.421684,10.72568,14.171232,0,101.87002,14.931801,10.659424,176.43184,0,91.908188,91.639999,1.0204324,359.1348,470.49857,6.7529998,5.3387384,-210.92897,-1443.6975,94.15126,-8.9616203,8.9616203,-1.98392,82.601578,11.926555,-7.8492594,50.2201,0.028111694,-5.5407481,1.7639124,9.0120096,0.63002992,9.6508904,58.069359,5.6500478,-210.73462,-1427.6451,118.44521,-8.91747,8.91747,-2.19805,1.2271516,6809.6416,3.7660913,5.4987597,-195.86919,-1416.9886,64.145569,-9.1498299,9.1498299,-2.1364,584.04492,211.6028,372.44214,443.30035,140.74455,359.30154,632.77917,160.83934,273.47766,0.36230567,0.6376943,0.75901759,0.24098241,0.61519504,1.0834427,374.19315,1.3661984,0.02876655,3.842941,1.8013301,0.65178984,351.42188
mol2044,O=C(O)C(=Cc1cccc2ccccc21)c1ccccc1,160.5,10,0.5,1,5,3.0802281,8.5113592,906,32,16,35,43.511314,1.2431804,14,4,0.10810811,17,37,2,5,0.13513513,18,0,11.361015,10.505553,6.7371321,6.309401,0,274.319,21,0,0,19,0,0,0,0,2,0,0,23,14.656489,12.656489,10.25402,9.0993195,0,0.48250595,5.523562,108,1.6408286,1.3743567,-1.3743567,0.21233632,0.23827533,0,57.658558,0,0,10.324173,14.708499,0,21.089062,147.05885,0,0,0,13.566921,7.7675405,0.82964134,0.69618201,0.078385487,0.17035867,0.30381796,0.091973178,225.80647,189.48238,21.334461,46.367134,82.691231,25.032671,1.374,-1.374,1.374,-1.374,0.2125182,0.23799127,0.82964134,0.69618201,0.078385487,0.17035867,0.30381796,0.091973178,225.80647,189.48238,21.334461,46.367134,82.691231,25.032671,0.2125182,0.23799127,15.879017,7.5130072,3.8548484,10.459633,4.8349605,2.4364889,2.4081862,44.379101,16.262897,8.430481,2,0,0,2,18,0,0,0,0,216.55313,14.708499,27.133842,4.4650002,0,7.7454643,23.862217,25.385227,6.37115,0,0,220.04971,17.643185,0,8.5896797,23.862217,0,25.385227,6.37115,8.3315039,211.71822,25.388649,0,37.299999,0.69810522,272.17361,392.94791,5.1529999,4.3163347,-141.57115,-942.60394,2.8983099,-8.7116098,8.7116098,-0.50875998,75.740669,4.3447695,0.29641911,50.14328,0.014086989,-3.9543934,0.43354008,5.5471601,0.1588002,15.257831,49.846859,4.1239033,-141.78419,-935.84485,-2.3068099,-8.6254797,8.6254797,-0.55873001,0.65336269,3382.1699,3.5113149,4.1962729,-132.38058,-925.79004,-2.39622,-8.8180304,8.8180304,-0.61518002,506.60437,264.16168,242.44269,434.79028,71.814102,362.95816,333.11627,21.718998,29.841904,0.52143586,0.47856414,0.85824424,0.14175579,0.7164529,0.65754712,301.52173,0.99272919,0.08793918,3.4188242,1.68641,1.0138366,276.32812
mol2046,ClC(=Cc1ccccc1)c1ccc2CCc3ccc([N+](=O)[O-])c1c32,160.5,10,0.5,1,5,3.171725,8.8992586,1251,41,16,38,57.679714,1.5178872,14,3,0.073170729,17,41,2,4,0.097560972,22,0,13.58532,11.187716,8.1722097,7.0165076,0,335.78998,24,0,0,20,1,0,0,1,2,0,0,27,16.681435,13.104083,11.647867,9.5824833,0,0.44886449,5.7548876,132,1.5092633,1.2411301,-1.2411301,0.22509904,0.20812777,36.044735,48.890434,0,0,0,6.6995511,0,38.491688,127.62118,0,0,0,33.931049,0,0.86070079,0.68583673,0.11633025,0.1392992,0.3141633,0.022968948,251.04803,200.04391,33.931049,40.6306,91.63472,6.6995511,1.242,-1.242,1.242,-1.242,0.22463769,0.20772947,0.86070079,0.68583673,0.11633025,0.1392992,0.3141633,0.022968948,251.04803,200.04391,33.931049,40.6306,91.63472,6.6995511,0.22463769,0.20772947,17.415638,7.3188691,3.3599999,12.893392,5.3419766,2.4274299,2.8698418,49.419102,16.980898,9.5135441,0,0,0,0,21,0,0,0,0,241.0829,40.6306,0,5.5834398,0,7.0856161,0,50.935009,12.7423,37.736813,0,167.4352,17.643185,41.905392,9.8176403,7.0856161,0,50.935009,12.7423,11.403283,196.52547,17.643185,39.148643,45.82,0.77435565,291.67862,433.63794,6.4980001,5.9066677,-172.15271,-1212.3953,89.615753,-9.13309,9.13309,-1.13425,90.058212,16.27327,-1.3228563,45.428551,0.071805343,-4.5043511,0.31460464,6.3007197,0.059816692,21.669264,46.751408,5.6465802,-171.5265,-1200.2424,87.094078,-9.1644001,9.1644001,-1.32366,1.3341796,4385.813,3.6140251,5.8499875,-158.1532,-1188.7604,73.106262,-9.16681,9.16681,-1.29728,545.56201,286.89911,258.6629,490.88461,54.67741,356.3287,321.25931,28.236221,35.069389,0.52587813,0.4741219,0.89977783,0.10022218,0.6531406,0.58885938,338.31265,1.0858754,0.038054783,3.7707329,1.786255,0.7355808,309.23438
mol2049,Nc1cc(N)c(C=Cc2ccccc2)c(N)c1C=Cc1ccccc1,161,14,0.5,1,7,3.5280344,8.9841957,1632,37,18,46,58.9828,1.2822348,21,7,0.14583333,18,48,2,9,0.1875,28,0,13.892304,12.160254,8.0861101,7.2200847,0,327.431,25,0,0,22,0,0,0,3,0,0,0,27,17.648054,14.648053,12.147867,10.415816,0,0.42433795,5.7548876,126,1.4984248,1.7764748,-1.7764748,0.06977576,0.16983058,24.515734,63.980789,51.714077,0,0,0,0,16.671984,171.56865,0,0,0,0,19.953358,0.94272935,0.59756386,0.05727065,0.05727065,0.40243614,0,328.45123,208.194,19.953358,19.953358,140.2106,0,1.775,-1.778,1.775,-1.778,0.069859155,0.16985376,0.94272935,0.59756386,0.05727065,0.05727065,0.40243614,0,328.45123,208.194,19.953358,19.953358,140.2106,0,0.069859155,0.16985376,19.753086,9.7962961,5.489603,13.572506,6.6163568,3.6599333,3.5920217,56.022652,20.977346,10.294617,0,0,0,3,19,0,0,0,53.22747,245.96158,20.098654,0,4.7740002,98.691559,0,0,0,12.7423,0,0,194.07503,70.572739,8.2702427,11.04192,0,0,0,12.7423,8.2702427,292.7666,70.572739,0,78.059998,0.66994232,348.4046,488.74503,5.1269999,1.1117702,-161.54886,-1193.3207,98.13636,-8.1183205,8.1183205,0.016659999,117.3988,14.67829,-0.026617743,57.721485,0.038331714,0.73188162,0.33997607,6.4981084,0.33431777,38.122604,57.7481,1.2656785,-161.71432,-1184.5699,108.10406,-8.5776396,8.5776396,-0.0502,0.01323193,7120.5732,4.6633453,3.2439711,-148.0999,-1169.8423,100.08818,-8.2894201,8.2894201,-0.16085,632.98846,396.55914,236.42931,603.66693,29.321512,703.89252,420.37131,160.12984,283.52118,0.6264872,0.37351283,0.95367765,0.046322349,1.1120148,0.66410583,382.73862,0.96414006,0.042276531,4.4254642,2.1364787,0.90993106,339.60938
mol2050,FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1cccc(C)c1,161,12,0.5,1,6,3.3557611,9.008275,1506,38,12,38,69.073776,1.8177309,13,5,0.125,12,40,3,6,0.15000001,25,0,13.079935,9.6961527,7.3211555,4.9820509,0,346.31198,25,0,0,17,0,3,0,4,1,0,0,27,18.026733,11.328063,11.859192,6.982182,0,0.42433795,5.7548876,132,1.6393173,2.019237,-2.019237,0.2169957,0.1304432,19.495708,45.088024,0,22.018116,0,0,21.995033,69.97583,61.274521,0,58.44334,0,13.566921,0,0.88596731,0.65177399,0.04350359,0.11403271,0.34822598,0.070529111,276.29553,203.26062,13.566921,35.561954,108.59689,21.995033,2.0209999,-2.0179999,2.0209999,-2.0179999,0.2167244,0.13032706,0.88596731,0.65177399,0.04350359,0.11403271,0.34822598,0.070529111,276.29553,203.26062,13.566921,35.561954,108.59689,21.995033,0.2167244,0.13032706,19.753086,8.3471403,4.8379841,14.000993,5.8243823,3.3361831,3.2618854,45.461308,21.418692,8.6720858,3,0,0,1,15,32.409,0,0,9.4210396,218.66486,39.747734,0,3.72802,3.0017917,36.420025,23.862217,0,3.185575,33.326015,0,158.78867,0,83.719849,8.9654703,23.862217,78.206352,10.761308,3.185575,23.401724,158.78867,10.772279,33.326015,57.060001,0.83616126,311.85748,414.16891,4.16676,4.1003575,-214.905,-1361.1144,-28.28788,-8.8955202,8.8955202,-1.3584599,81.252838,26.449099,2.2573385,44.307293,0.00069701375,-3.7105589,0.10736681,4.454731,0.77648568,5.93365,42.049953,3.8350954,-214.39803,-1355.4191,-61.879391,-9.0406504,9.0406504,-1.43152,0.39725509,5964.4141,4.1500192,4.7249484,-194.08623,-1317.5905,-58.735512,-8.8418398,8.8418398,-1.57119,573.92358,263.20065,310.7229,537.00543,36.918098,531.92853,627.03882,47.522243,95.110283,0.45859879,0.54140121,0.93567419,0.064325817,0.92682821,1.0925477,329.78296,1.1338228,0.0056513269,4.2990246,2.0868735,0.3231805,305.4375
mol2053,s1c2ccccc2[nH0]c1C(=NNc1ccc(O)cc1)C(=O)N,161,12,0.5,1,6,3.3500562,8.6124001,1126,31,15,34,61.350826,1.8044361,12,6,0.16666667,16,36,2,7,0.19444445,18,0,12.170786,8.1188021,7.2342958,4.1487174,0,312.353,22,0,0,15,0,0,0,4,2,0,1,24,15.526733,9.6983061,10.63103,5.9494896,0,0.46637034,5.5849624,114,1.5045627,2.0281808,-2.0281808,0.13324617,0.17973632,15.375164,49.281158,0,52.317207,10.324173,12.949531,0,65.459122,36.764713,0,13.296394,0,19.249496,14.418659,0.80326587,0.51544583,0.11632347,0.19673412,0.48455417,0.080410644,232.49376,149.18839,33.668156,56.94186,140.24724,23.273705,2.026,-2.0280001,2.026,-2.0280001,0.13326752,0.17998028,0.80326587,0.51544583,0.11632347,0.19673412,0.48455417,0.080410644,232.49376,149.18839,33.668156,56.94186,140.24724,23.273705,0.13326752,0.17998028,16.84375,7.7134986,4.3083901,12.321858,5.5516844,3.0644443,3.1094122,43.305515,17.676483,8.5701075,4,0,0,3,10,28.670536,0,0,27.163528,150.41318,50.182316,13.566921,2.3034,58.282413,42.689289,23.862217,0,0.92957383,16.663008,0,144.0354,0,39.277863,8.7080898,23.862217,58.833763,0,6.1730018,56.432091,141.14548,8.0155315,31.277687,100.6,0.81263745,289.43561,384.36945,2.4879999,3.1232212,-162.45911,-1024.7808,47.585892,-8.2867804,8.2867804,-0.98710001,66.883415,14.061094,-2.7159858,43.666859,0.00016584259,-2.4233077,0.52376795,4.0334344,9.2509079,4.5980973,46.382843,3.5174601,-164.23642,-1029.8199,21.42149,-8.6361198,8.6361198,-1.09624,0.77928638,5393.0781,4.1552343,2.6481106,-146.66174,-998.97321,39.799911,-8.2164803,8.2164803,-1.19846,529.50494,311.33047,218.17448,429.02496,100.47998,630.75549,442.45786,93.155983,188.29767,0.58796519,0.41203484,0.81023788,0.18976212,1.1912174,0.83560663,302.07449,1.1034162,1.270554e-05,4.2680807,1.9213802,0.015213503,283.07812
mol2055,Clc1ccc(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)c(Cl)c1,161,12,0.5,1,6,3.3597939,8.7445908,1248,36,15,34,57.310349,1.6855985,11,5,0.1388889,16,36,1,6,0.16666667,18,1,13.598093,9.0414515,7.4617386,4.0653839,0,344.20499,23,0,0,16,2,0,0,5,0,0,0,25,16.396976,10.698306,11.096556,5.857738,0,0.45137304,5.643856,120,1.5390886,1.5592889,-1.5592889,0.12617312,0.20834978,40.554592,54.476101,20.299505,26.509127,0,0,0,61.274521,83.673698,0,31.038883,5.6825762,0,0,0.98243457,0.56155986,0.017565433,0.017565433,0.43844011,0,317.82645,181.66968,5.6825762,5.6825762,141.83932,0,1.561,-1.558,1.561,-1.558,0.12620115,0.20860077,0.98243457,0.56155986,0.017565433,0.017565433,0.43844011,0,317.82645,181.66968,5.6825762,5.6825762,141.83932,0,0.12620115,0.20860077,17.811199,7.9200001,3.9837031,13.642914,5.987494,2.9818122,3.5516026,45.354725,17.485277,9.1130171,3,0,0,1,13,32.846104,0,0,9.4210396,233.06181,37.988766,0,4.6316838,0,39.329597,0,47.661102,2.3279202,16.663008,0,134.79178,0,113.95123,9.3909702,0,66.406982,0,18.929667,31.934464,123.50229,2.7567475,111.19447,66,0.83371073,323.509,412.85901,4.244,1.2609338,-172.49652,-1083.1602,170.84187,-8.5760803,8.5760803,-1.05431,65.515961,12.710525,4.3623142,45.46172,0.0017490854,-2.2326019,0.31414858,3.4945447,0.4783985,3.5332742,41.099407,3.0599258,-170.96768,-1078.3894,135.50449,-8.8491602,8.8491602,-1.16523,0.50973004,6858.4746,4.4638047,2.2787607,-152.04482,-1051.511,141.40598,-8.7156496,8.7156496,-1.18139,574.36542,260.14655,314.2189,563.10522,11.260242,406.08878,489.55304,54.072342,83.464272,0.45292863,0.5470714,0.98039532,0.019604662,0.70702159,0.85233718,332.00488,1.1331851,0.0032776666,4.0578542,1.9604274,0.23231584,303.75
mol2056,N#Cc1c(N)[nH0]([nH0]c1c1ccccc1)c1ccccc1,161,10,0.5,1,5,3.0361824,8.3656635,781,31,17,32,44.98045,1.4056391,12,4,0.11764706,17,34,0,4,0.11764706,16,1,10.692493,8.7735023,6.2044697,4.8213673,0,260.29999,20,0,0,16,0,0,0,4,0,0,0,22,13.949383,10.664926,9.8088617,7.0412416,0,0.49991596,5.4594316,104,1.6853963,1.4024494,-1.4024494,0.089636967,0.20366068,2.2085397,49.353413,57.636185,0,0,0,0,24.509808,98.03923,0,27.163528,0,6.6511192,0,0.97495455,0.58880335,0.025045466,0.025045466,0.41119668,0,258.91071,156.36369,6.6511192,6.6511192,109.19814,0,1.403,-1.403,1.403,-1.403,0.089807555,0.2038489,0.97495455,0.58880335,0.025045466,0.025045466,0.41119668,0,258.91071,156.36369,6.6511192,6.6511192,109.19814,0,0.089807555,0.2038489,14.917356,6.8400002,3.1224489,9.3772812,4.1828837,1.8711393,1.9612041,40.561516,15.098484,7.8334002,2,0,0,1,13,27.163528,0,0,17.742489,182.80153,24.589664,0,2.9931841,32.897186,18.439579,0,47.661102,3.185575,0,0,185.13092,0,2.3279202,7.8127398,0,49.498936,0,19.787321,11.02699,209.32903,0,0,67.629997,0.71515357,265.56183,363.97775,2.8469999,4.6256356,-131.72658,-849.36249,161.99036,-8.9423904,8.9423904,-0.45225999,57.314823,6.3766613,-0.50869656,37.44389,0.096282631,-2.4390283,1.0534931,3.9839468,0.32339478,8.3605537,37.952583,3.5156856,-131.86815,-847.09033,126.51321,-9.2112703,9.2112703,-0.40463999,0.22401671,3229.0508,3.5220892,4.7874775,-118.22218,-826.40826,138.75015,-9.0377998,9.0377998,-0.81037003,499.07523,275.58817,223.48706,491.27896,7.7962589,386.65018,313.55234,52.101097,73.097839,0.55219764,0.44780236,0.98437858,0.015621411,0.7747333,0.62826669,286.24625,0.99357069,0.032584187,3.4729834,1.8760679,0.62691134,261.98438
mol2061,O=[N+]([O-])c1ccc(cc1)C=CC(=O)c1ccccc1,161,12,0.5,1,6,3.3777163,8.1494045,826,25,12,30,45.794724,1.5264908,11,4,0.12903225,12,31,3,5,0.16129032,16,0,10.022812,8.350853,5.6856136,4.8927345,1,253.25699,19,0,0,15,0,0,0,1,3,0,0,20,13.664926,10.087576,9.1647034,7.0993195,0,0.5023343,5.321928,92,1.6374179,1.2753297,-1.2753297,0.2126199,0.22526005,26.718348,50.947281,0,8.458519,0,6.6995511,0,38.973251,73.529427,0,0,0,47.497971,0,0.78563172,0.63285303,0.18786944,0.21436828,0.367147,0.026498837,198.62682,160.00064,47.497971,54.197521,92.8237,6.6995511,1.277,-1.275,1.277,-1.275,0.21221614,0.22509804,0.78563172,0.63285303,0.18786944,0.21436828,0.367147,0.026498837,198.62682,160.00064,47.497971,54.197521,92.8237,6.6995511,0.21221614,0.22509804,15.39,7.6952662,4.7950053,9.9856777,4.8599648,2.9645922,2.5542128,37.240723,14.239277,7.2465301,1,0,0,0,14,13.566921,0,0,0,182.33855,49.089119,0,3.4909,0,12.773228,0,50.935009,30.233366,0,0,176.43184,17.643185,2.7567475,7.2902899,30.947832,0,50.935009,6.37115,2.7567475,176.43184,23.330795,0,62.889999,0.75304514,252.82434,336.31052,4,7.8351054,-140.28882,-814.30383,41.865479,-10.08359,10.08359,-1.05179,62.662128,8.2243004,-1.4902422,40.726456,0.058928296,-4.8735275,1.3861545,3.1026578,0.16604222,9.1636324,42.216698,7.6279855,-140.54973,-804.89685,49.45351,-9.8079004,9.8079004,-1.08232,1.6468983,3773.7126,3.8601456,7.7989945,-129.45836,-795.91388,26.843031,-10.15927,10.15927,-1.0953,479.1387,254.71706,224.42165,377.56223,101.57648,325.27368,286.1376,30.295412,39.136086,0.53161442,0.46838555,0.78800195,0.21199808,0.67887163,0.59719157,270.67685,1.0625007,0.091011204,3.6003721,1.3468105,1.0861626,238.35938
mol2062,S1c2[nH0][nH0]c([nH0]2NC1c1occc1)c1ccc(OC)cc1,161,12,0.5,1,6,3.2951598,8.46245,960,30,16,33,60.142487,1.8224996,12,4,0.11111111,16,36,0,4,0.11111111,20,0,12.001684,8.1188021,7.2937713,3.3153841,0,300.34201,21,0,0,14,0,0,0,4,2,0,1,24,14.23384,9.4138489,10.347668,4.7079082,0,0.49641782,5.5849624,116,1.3585089,1.7532454,-1.7532454,0.11884105,0.26538786,27.206198,69.617264,26.464941,11.190562,13.166624,0,0,73.529427,19.760618,18.842079,0,3.8753545,0,5.0075121,0.9179281,0.4504382,0.033063531,0.08207193,0.5495618,0.049008399,246.61108,121.01498,8.8828669,22.049492,147.64558,13.166624,1.7539999,-1.7539999,1.7539999,-1.7539999,0.11858609,0.26510832,0.9179281,0.4504382,0.033063531,0.08207193,0.5495618,0.049008399,246.61108,121.01498,8.8828669,22.049492,147.64558,13.166624,0.11858609,0.26510832,14.583333,6.2456746,2.8125,11.148985,4.7057033,2.0953636,2.4982769,41.545517,21.870483,8.0798998,2,0,0,1,11,18.842079,0,0,9.4210396,183.21265,46.281738,0,2.7622001,10.999887,52.990814,0,0,5.4488211,45.584293,0,131.27904,2.3471277,37.462971,7.87887,9.5073462,46.102474,0.69307917,13.039376,23.401724,125.76553,0,67.603409,65.110001,0.82063544,268.66058,365.98712,2.2809999,6.9326968,-156.74588,-1000.7936,128.86266,-8.4717703,8.4717703,-0.74422002,47.470711,15.512103,1.9380115,24.21303,0.025188161,-3.9423294,-0.88032103,4.1497884,0.23612952,4.4509239,22.275019,6.4450979,-158.63022,-1002.1794,52.843231,-8.8064003,8.8064003,-0.59854001,0.70171833,4321.5488,3.793252,7.3192358,-141.41872,-972.74329,92.07737,-8.8444405,8.8444405,-1.01179,516.96173,305.07544,211.88632,485.51614,31.445591,535.10229,371.64859,93.18911,163.45369,0.59013152,0.40986848,0.93917233,0.060827695,1.0350907,0.71890932,300.17938,1.1354414,0.056074128,3.6094034,1.8597729,0.85470587,264.51562
mol2063,O=C1N(C(=O)C2C(=NOC12)C(=O)c1ccccc1)c1ccccc1,161,12,0.5,1,6,3.2694559,8.8845015,1280,41,12,36,58.039101,1.6121973,12,3,0.07692308,12,39,4,3,0.07692308,23,0,12.455624,9.9282036,7.4458022,5.5207257,0,320.30399,24,0,0,18,0,0,0,2,4,0,0,27,16.681435,11.68987,11.68154,7.6329932,0,0.44886449,5.7548876,132,1.4810015,1.9843791,-1.9843791,0.13456945,0.14375772,6.4739256,53.618797,6.6995511,4.9049287,21.408051,12.949531,0,24.509808,98.03923,10.885262,0,5.9023595,40.700764,0,0.71701187,0.62929857,0.16289546,0.28298816,0.3707014,0.12009268,205.1315,180.03743,46.603123,80.960701,106.05479,34.357582,1.985,-1.985,1.985,-1.985,0.13450882,0.14357683,0.71701187,0.62929857,0.16289546,0.28298816,0.3707014,0.12009268,205.1315,180.03743,46.603123,80.960701,106.05479,34.357582,0.13450882,0.14357683,17.415638,7.3188691,3.1283472,11.935703,4.9259663,2.0781901,2.4497862,45.089516,19.888483,8.6313171,4,0,0,0,13,51.586025,0,0,0,170.96054,53.659042,0,1.8137,3.1243138,18.961926,65.411842,0,31.458588,19.399862,0,176.43184,0,2.7567475,8.5505505,82.805412,19.399862,7.53511,9.6542244,2.7567475,176.43184,18.961926,0,76.040001,0.79470181,286.09219,403.04929,2.0680001,3.4717999,-180.36044,-1206.5223,47.587349,-9.3525696,9.3525696,-0.89060998,88.736748,36.785175,-4.6667233,38.010479,0.31881979,-3.7546341,-0.17233446,4.8830972,0.89705169,8.9115124,42.677204,3.9428806,-180.78644,-1200.1123,1.79188,-9.5648804,9.5648804,-0.79449999,0.45449242,4724.5591,3.8406034,3.5252707,-165.29256,-1180.1057,11.48717,-9.4183197,9.4183197,-0.91434997,532.76685,249.7188,283.048,415.12863,117.63818,495.69183,561.85034,33.32922,66.158501,0.46872064,0.53127939,0.77919388,0.22080614,0.93041044,1.0545895,312.13559,1.1067625,0.079393104,3.8831155,1.5819458,1.0941371,289.40625
mol2064,O=[N+]([O-])c1ccc(cc1)c1ccc(NN(c2ccccc2)C(=O)C)cc1,161,15,0.46666667,0.875,8,3.68279,9.0692482,1907,39,18,43,67.89418,1.5789344,17,7,0.15555556,18,45,2,7,0.15555556,25,0,14.124725,11.505553,8.0171175,6.3034182,1,347.37399,26,0,0,20,0,0,0,3,3,0,0,28,18.518297,13.656489,12.541714,8.9931669,0,0.41210872,5.8073549,132,1.4310591,1.7974916,-1.7974916,0.1508552,0.1511036,62.753193,66.177605,0,8.6190128,12.949531,6.6995511,0,77.946503,61.274521,0,3.8753545,0,47.497971,0,0.806934,0.54801047,0.13656956,0.193066,0.4519895,0.056496445,280.64618,190.59435,47.497971,67.147049,157.1989,19.649082,1.799,-1.801,1.799,-1.801,0.15063925,0.1510272,0.806934,0.54801047,0.13656956,0.193066,0.4519895,0.056496445,280.64618,190.59435,47.497971,67.147049,157.1989,19.649082,0.15063925,0.1510272,20.727041,9.9722996,5.75,14.237177,6.7377601,3.8392556,3.6894879,52.241482,22.118519,9.9263573,1,0,0,1,17,13.566921,0,0,9.4210396,243.364,66.979233,0,4.6417999,3.0017917,30.232628,23.862217,50.935009,0,0,0,235.73254,0,41.596256,10.17571,30.947832,0,53.936798,0,32.529621,229.36139,5.2587838,33.326015,78.160004,0.74522209,347.79324,466.13486,4.8400002,4.8562584,-189.53561,-1323.712,88.444122,-9.0273504,9.0273504,-1.2675101,96.570282,15.227414,-3.4483416,62.595127,0.021180443,-6.5364075,1.8332007,7.1412077,0.31001985,9.7521505,66.043465,5.343267,-189.86977,-1319.4241,98.599152,-8.9857702,8.9857702,-1.3762,0.95507079,8020.7759,4.8051786,4.8537984,-173.21118,-1294.7927,55.85815,-9.0830603,9.0830603,-1.34395,604.78149,350.00052,254.78096,485.97943,118.80204,629.65094,458.8605,95.219559,170.79042,0.5787223,0.42127773,0.80356205,0.19643795,1.0411214,0.75872117,367.6142,1.0449302,0.091174372,4.1843071,1.7755742,1.2634555,332.4375
mol2065,O=C(O)C1CCC2(C)C(=CCC3c4ccc(C)c(C)c4CCC32)C1,161.5,12,0.5,1,6,3.2412293,8.8741512,1237,49,6,52,61.709431,1.1867199,28,5,0.090909094,6,55,2,5,0.090909094,47,0,15.062204,14.206742,9.4283504,9.0006189,0,324.46399,24,0,0,22,0,0,0,0,2,0,0,27,17.060114,15.060114,11.414539,10.259839,0,0.44886449,5.7548876,138,1.5372593,1.4108884,-1.4108884,0.18641107,0.23464067,102.36926,12.796158,0,0,10.324173,14.708499,0,98.537392,57.720928,0,0,0,13.566921,7.7675405,0.85409546,0.55883539,0.06713365,0.14590454,0.44116464,0.078770898,271.42374,177.59279,21.334461,46.367134,140.19809,25.032671,1.409,-1.4119999,1.409,-1.4119999,0.18665721,0.23441926,0.85409546,0.55883539,0.06713365,0.14590454,0.44116464,0.078770898,271.42374,177.59279,21.334461,46.367134,140.19809,25.032671,0.18665721,0.23441926,17.415638,6.3106575,2.7315238,14.583081,5.2410765,2.255197,3.1846268,58.994205,31.567797,9.6344528,2,0,0,2,21,0,0,0,0,248.17012,14.708499,27.133842,5.1705098,0,7.7454643,23.862217,25.385227,21.563892,22.05398,4.4107962,52.929554,94.342026,99.978043,9.6251802,23.862217,0,34.206818,20.338671,0,166.13998,7.7454643,99.978043,37.299999,0.6733743,317.79086,481.84787,3.9189999,4.1792188,-166.55682,-1379.5458,-4.6180902,-6.2646098,6.2646098,-1.62358,228.76585,126.55556,-2.0417607,77.451416,0.40000072,-5.327035,0.46458951,24.974321,0.21064322,0.2496447,79.227242,3.9041152,-167.07196,-1377.0355,-27.66629,-8.7802801,8.7802801,-0.031479999,0.76817149,5143.7627,3.9815962,4.2811294,-157.24052,-1359.1736,-64.841072,-8.22544,8.22544,-0.25488001,555.83014,377.54877,178.2814,472.03354,83.796631,531.96619,251.73334,199.26736,280.23288,0.67925203,0.32074797,0.8492406,0.15075941,0.95706612,0.45289615,359.91147,0.95540351,0.10473742,3.7347426,1.4956912,1.2086807,339.60938
mol2066,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc(OC)cc1)c1ccccc1,161.5,13,0.46153846,0.85714287,7,3.4250553,9.5574341,2315,51,23,47,75.927238,1.6154733,17,7,0.14,23,50,1,7,0.14,26,0,16.796104,13.082904,10.544281,6.8927345,0,419.457,30,0,0,23,0,0,0,1,5,0,1,33,21.139618,15.518297,14.519205,9.9326534,0,0.37824166,6.044394,160,1.5363183,2.6533027,-2.6533027,0.12710261,0.17571215,53.924545,80.970085,0,0,8.458519,19.342672,4.1846013,49.019615,115.43729,0,0,0,13.566921,40.422638,0.77687687,0.56691206,0.14011365,0.22312316,0.43308792,0.083009504,299.35153,218.44647,53.989559,85.975349,166.88042,31.985792,2.6530001,-2.6530001,2.6530001,-2.6530001,0.12702601,0.17565021,0.77687687,0.56691206,0.14011365,0.22312316,0.43308792,0.083009504,299.35153,218.44647,53.989559,85.975349,166.88042,31.985792,0.12702601,0.17565021,23.168043,10.29244,5.0101776,17.009859,7.4701385,3.6067462,4.2355337,59.825481,29.850519,11.551971,4,0,0,0,19,56.468704,0,0,0,269.76364,46.994022,0,4.414,10.999887,73.455894,6.8792672,0,29.804539,48.219456,0,255.63898,0,5.2434282,11.02593,81.768028,30.596485,3.1014678,11.185751,8.6343956,247.00458,5.6876111,42.263134,86.470001,0.78981954,385.32687,531.07953,4.3540001,3.2426062,-224.47305,-1745.3477,4.5183802,-9.3448696,9.3448696,-0.94178998,75.898201,16.364918,-5.9528375,49.163605,0.050011832,-12.441541,-0.66141862,4.545505,1.1026375,6.4355788,55.116444,4.0124946,-226.23485,-1723.788,98.45826,-9.2075996,9.2075996,-1.45681,1.4339067,7443.333,4.212501,3.1320698,-208.06345,-1701.5767,-4.9795699,-9.3745899,9.3745899,-0.99089998,657.09241,377.41553,279.67685,570.38342,86.708977,1001.2834,741.98273,97.738686,259.30072,0.57437211,0.42562789,0.8680414,0.13195857,1.5238092,1.1291908,414.082,1.1109145,0.06817843,4.0468316,2.551785,1.0566682,377.57812
mol2068,Clc1ccc(NN=C(C#N)C(=O)OCC)cc1,161.5,11,0.45454547,0.83333331,6,3.1924891,7.849823,596,21,6,27,50.354046,1.8649647,10,7,0.25925925,6,27,2,8,0.2962963,18,1,9.8613253,6.5165076,5.2131643,3.0284741,0,251.67299,17,0,0,11,1,0,0,3,2,0,0,17,12.673362,7.5520415,8.1682339,4.0816817,0,0.52255934,5.0874629,76,2.2382257,1.4051062,-1.4051062,0.23067154,0.22062019,24.015455,40.54361,20.299505,8.6190128,6.6995511,0,14.708499,67.767296,29.581947,0,31.038883,0,13.566921,2.503756,0.85548669,0.55701524,0.061966538,0.14451332,0.44298476,0.082546793,221.86571,144.4588,16.070677,37.478729,114.88564,21.408051,1.404,-1.4069999,1.404,-1.4069999,0.23076923,0.22032693,0.85548669,0.55701524,0.061966538,0.14451332,0.44298476,0.082546793,221.86571,144.4588,16.070677,37.478729,114.88564,21.408051,0.23076923,0.22032693,15.058824,8.1632652,5.4444447,11.49669,6.117959,4.0203609,4.1374283,33.111931,15.54607,6.5664334,3,0,0,1,9,40.73045,0,0,9.4210396,169.1021,30.611359,0,2.2208841,0,28.39044,34.862103,68.587364,0,16.663008,0,74.073341,0,75.231407,6.5095701,34.862103,47.722363,0,16.601746,24.145582,70.572739,31.428471,72.474655,74.480003,0.82586169,259.34442,304.73987,2.1329999,2.4300151,-137.86852,-730.35046,10.54899,-9.0717297,9.0717297,-0.85883999,46.172066,13.676387,3.1233184,27.765419,0.017432513,-1.147087,-0.11191729,1.6059693,0.51722634,3.2187731,24.642101,0.90932119,-137.30328,-726.1228,1.2935899,-9.3257103,9.3257103,-0.93597001,0.235177,3762.2021,3.8663642,2.0167117,-123.40203,-710.02081,11.24477,-9.0466604,9.0466604,-1.01899,488.03354,234.57487,253.45866,440.70056,47.332962,329.34311,356.61633,18.883791,27.273218,0.4806532,0.51934683,0.90301287,0.096987113,0.67483705,0.730721,268.14011,1.1047374,0.025202664,3.4680927,1.7186563,0.55057174,227.8125
mol2069,Clc1[nH0]c(N)[nH0]c(C)c1CCCC,161.5,8,0.5,1,4,2.6713996,7.0881062,252,17,6,27,41.794781,1.5479548,14,6,0.22222222,6,27,0,6,0.22222222,21,0,8.7269917,6.1213202,4.810709,3.0606601,0,199.685,13,0,0,9,1,0,0,3,0,0,0,13,9.8449354,6.4307213,6.1470656,3.3593719,0,0.6193822,4.7004399,60,2.4388895,0.97533965,-0.97533965,0.20541036,0.27735093,60.092724,0,26.248783,0,15.681574,0,0,36.150303,57.030937,0,0,11.365152,6.6511192,0,0.84195781,0.52151394,0.084495924,0.15804218,0.47848606,0.073546246,179.52275,111.19751,18.016272,33.697845,102.02308,15.681574,0.97399998,-0.977,0.97399998,-0.977,0.20533881,0.27737972,0.9155041,0.52151394,0.084495924,0.084495924,0.47848606,0,195.20433,111.19751,18.016272,18.016272,102.02308,0,0.20533881,0.27737972,11.076923,5.0242214,3,10.021887,4.504849,2.6694,3.4728527,30.655102,17.704899,5.4743109,2,0,0,1,7,11.365152,0,0,17.742489,138.03287,31.391884,0,2.3894899,32.897186,33.57106,0,0,5.9423227,18.868406,0,3.0717793,37.736813,107.69977,5.5143399,0,33.57106,0,5.9423227,4.9708719,89.502403,0,105.80067,51.799999,0.75784087,213.2206,263.49197,2.1340001,1.8108387,-101.47791,-547.66467,10.45152,-9.0760202,9.0760202,-0.11536,20.24761,8.9241543,-4.6831412,15.047913,0.0073758396,-0.42122662,0.30843619,1.5135827,0.63270658,-5.5538516,19.731054,2.2302103,-100.88596,-543.70276,-4.6198201,-9.6182404,9.6182404,-0.56718999,0.37388495,1634.651,2.8611445,1.6240988,-90.488792,-532.58447,-7.2188101,-9.0185699,9.0185699,-0.3858,414.12012,265.98941,148.13069,363.65826,50.46183,259.07367,144.72369,117.8587,114.34999,0.64230013,0.35769984,0.87814689,0.12185313,0.62560034,0.34947276,231.48732,1.0157241,0.089951411,2.8806422,1.372498,0.86395931,196.59375
mol2072,OC1CCC2(C)C(CCC34OC42CCC2(C)C(CCC23C)C(C)CCCC(C)C)C1C,162,15,0.46666667,0.875,8,3.5312898,9.6073074,2478,72,0,81,88.45359,1.0920197,50,13,0.15294118,0,85,0,13,0.15294118,85,0,21.597738,20.742277,13.862206,13.19576,1,430.71698,31,0,0,29,0,0,0,0,2,0,0,35,22.449383,20.742277,14.480217,13.19576,0,0.37643659,6.129283,190,1.4196228,1.7987336,-1.7987336,0.11663096,0.2176602,204.73853,9.1703148,0,0,10.324173,0,0,69.610504,157.33768,0,0,0,0,10.271297,0.95536816,0.51407129,0.022258621,0.044631828,0.48592871,0.022373207,440.85703,237.21948,10.271297,20.595469,224.23302,10.324173,1.799,-1.801,1.799,-1.801,0.11673152,0.21765685,0.95536816,0.51407129,0.022258621,0.044631828,0.48592871,0.022373207,440.85703,237.21948,10.271297,20.595469,224.23302,10.324173,0.11673152,0.21765685,22.775511,7.0083332,2.4997344,22.775511,7.0083332,2.4997344,5.1489797,85.98365,56.576351,12.674694,2,0,0,1,29,2.503756,0,0,0,399.25381,0,13.566921,7.3800998,25.385227,0,17.468536,0,22.05398,0,0,0,207.55246,233.2821,12.78078,10.999887,25.385227,22.05398,6.4686494,0,207.55246,0,233.2821,32.759998,0.64090461,461.45251,672.04541,8.6560001,1.3310211,-218.70485,-2217.739,-109.66592,-9.0967903,9.0967903,0.78143001,740.25067,403.50476,-0.58938193,181.14876,0.25282726,0.87771201,7.9859929,114.76871,7.5775342,33.853786,181.48531,0.83613276,-219.49036,-2178.1338,-68.716232,-9.5454903,9.5454903,0.40380999,0.41224349,9029.0098,4.5785089,1.6710383,-207.98999,-2206.8687,-122.79477,-9.2836304,9.2836304,0.63344997,724.03589,561.22815,162.80772,685.52405,38.511818,1009.6495,293.21671,398.42044,716.4328,0.77513862,0.2248614,0.94680953,0.053190485,1.3944744,0.40497535,488.73428,0.89952314,0.10844809,4.2643957,2.182575,1.4043278,478.82812
mol2073,OC1CCC2(C)C(CCC3C4CCC(O)(CCc5ccccc5)C4(C)CCC32)C1,162,15,0.46666667,0.875,8,3.5376384,9.4097576,2168,59,6,69,78.229103,1.1337551,40,7,0.09589041,6,73,0,7,0.09589041,67,0,18.446104,17.551678,12.300686,11.818881,0,396.61499,29,0,0,27,0,0,0,0,2,0,0,33,20.277811,18.277811,13.856739,12.779388,0,0.39679351,6.044394,170,1.3125418,1.8014228,-1.8014228,0.11667597,0.21748178,136.49236,30.497244,0,0,20.648346,0,0,97.922989,98.769875,0,0,0,0,15.535081,0.90951109,0.53074783,0.038850728,0.090488903,0.4692522,0.051638179,363.68246,212.22794,15.535081,36.183426,187.63794,20.648346,1.8049999,-1.802,1.8049999,-1.802,0.11634349,0.21753608,0.90951109,0.53074783,0.038850728,0.090488903,0.4692522,0.051638179,363.68246,212.22794,15.535081,36.183426,187.63794,20.648346,0.11634349,0.21753608,20.877869,7.5488167,3.2770083,19.200184,6.9206486,2.9974442,4.5819902,75.795723,43.728279,11.780087,2,0,0,2,27,0,0,0,0,331.25403,0,27.133842,5.75387,50.770454,0,6.4686494,0,20.82876,18.868406,0,88.215919,188.68405,66.652031,11.74466,0,50.770454,17.643185,9.6542244,0,295.76837,0,66.652031,40.459999,0.65736264,399.86588,603.34277,6.618,2.3763204,-201.58688,-1904.4852,-67.216766,-9.4274397,9.4274397,0.41154999,466.60306,228.46277,-1.0886141,127.55389,0.11666602,-2.1105535,1.2490352,79.453102,0.47782162,30.345251,128.52698,1.9156098,-202.24857,-1857.4991,-65.762802,-9.2623901,9.2623901,0.24778,0.38511103,8498.542,4.629005,1.8285273,-191.01604,-1882.1738,-103.82366,-9.2621002,9.2621002,0.34638,665.55725,501.08234,164.47491,604.18628,61.370979,904.45361,296.38379,336.60742,608.06982,0.7528764,0.24712361,0.90779006,0.09220992,1.3589419,0.44531676,437.40134,0.93266314,0.095757373,4.1100645,1.95131,1.2718467,425.25
mol2078,[nH0]1c2ccccc2[nH0]c(c1c1ccccc1)c1ccc2CCc3cccc1c32,162,10,0.5,1,5,3.1908014,9.3672428,1810,51,26,46,54.813766,1.1916037,18,2,0.039215688,28,51,0,2,0.039215688,23,0,15.391544,14.497117,9.7442684,8.8498411,0,358.444,28,0,0,26,0,0,0,2,0,0,0,33,18.501425,17.087212,13.882143,12.249149,0,0.41675174,6.044394,162,1.2793989,1.3871819,-1.3871819,0.070757098,0.17518285,21.478622,86.513611,0,0,0,0,0,50.746593,147.05885,0,0,11.365152,0,0,0.96416616,0.65950537,0.03583381,0.03583381,0.3404946,0,305.79767,209.17059,11.365152,11.365152,107.99223,0,1.388,-1.386,1.388,-1.386,0.070605189,0.17532468,0.96416616,0.65950537,0.03583381,0.03583381,0.3404946,0,305.79767,209.17059,11.365152,11.365152,107.99223,0,0.070605189,0.17532468,18.743801,7.921875,3.3525095,12.487042,5.1907701,2.1708851,2.3149061,59.962273,22.317726,11.292883,2,0,0,0,22,11.365152,0,0,0,266.18716,26.798204,0,6.2155399,0,33.57106,0,0,6.37115,37.736813,0,268.32343,0,0,11.5324,0,33.57106,0,6.37115,21.318848,284.74139,0,0,25.780001,0.689762,317.16281,519.66327,6.8493299,0.90472871,-172.9317,-1415.3501,147.35104,-8.4916897,8.4916897,-0.71814001,108.24138,14.464477,3.0670078,69.785889,0.0090971347,-1.3310307,-0.04669131,9.2700863,0.23048879,14.758521,66.71888,0.49175298,-173.04582,-1407.4363,116.62711,-8.5488396,8.5488396,-0.76432002,0.056253377,5220.0977,3.8161783,0.7125693,-159.58707,-1389.3624,126.56577,-8.5853395,8.5853395,-0.92414999,621.38556,363.51212,257.87344,609.57922,11.806319,504.55484,357.41257,105.63869,147.14226,0.58500254,0.41499746,0.98100001,0.018999988,0.81198353,0.57518649,379.91669,0.9822486,0.14558125,3.3507288,2.428206,1.2784742,364.92188
mol2080,O=C(Nc1ccccc1)c1ccccc1,162,9,0.44444445,0.80000001,5,2.9336774,7.487884,394,18,12,26,36.051968,1.3866142,11,3,0.11111111,12,27,1,3,0.11111111,14,0,8.1817513,7.2735028,4.7754912,4.0713673,0,197.237,15,0,0,13,0,0,0,1,1,0,0,16,10.510225,8.8031187,7.3601732,5.9663267,0,0.59002918,5,72,1.7323105,1.1298833,-1.1298833,0.22685537,0.28511244,8.9080906,42.653858,0,8.6190128,0,12.949531,0,49.019615,73.529427,0,0,0,13.566921,0.13689101,0.87270552,0.65073395,0.065448433,0.12729448,0.34926605,0.06184604,182.73,136.25285,13.703812,26.653343,73.130493,12.949531,1.132,-1.1289999,1.132,-1.1289999,0.22614841,0.28520814,0.87270552,0.65073395,0.065448433,0.12729448,0.34926605,0.06184604,182.73,136.25285,13.703812,26.653343,73.130493,12.949531,0.22614841,0.28520814,11.484375,5.915,3.5,7.5647187,3.7664227,2.1670659,1.8994619,32.116722,13.643277,6.1347785,1,0,0,1,11,13.566921,0,0,5.6825762,160.29349,19.649082,0,2.9389,0,23.269535,0,0,27.047791,0,0,176.43184,0,2.7567475,6.0837202,23.862217,0,0,3.185575,20.767498,176.43184,5.2587838,0,29.1,0.69026989,209.38335,285.73895,2.859,3.4595823,-101.57129,-563.11981,19.57947,-8.75352,8.75352,-0.29956001,45.673443,4.1472187,-0.79387933,34.078785,0.034872144,-3.019551,0.81149751,2.6489844,0.12399995,3.9520845,34.872665,3.3619251,-101.72455,-559.2442,17.43161,-8.9257898,8.9257898,-0.29155001,0.47277132,2079.7209,3.2471948,3.2712886,-93.871819,-549.36426,15.70896,-8.7051601,8.7051601,-0.39693001,420.60831,224.2093,196.399,387.22113,33.387169,253.80493,221.73448,27.810291,32.070446,0.5330596,0.4669404,0.92062169,0.079378292,0.60342348,0.52717572,229.76559,0.97604328,0.024469366,3.4028816,1.3558056,0.53230214,202.07812
mol2082,O=C(O)C(C)(C)C(CC)C1CCc2cc(O)ccc2C1,162.5,10,0.5,1,5,3.0745709,8.355732,788,34,6,44,55.934135,1.2712303,24,9,0.2,6,45,1,9,0.2,38,0,12.517854,11.215178,7.4003386,6.7490005,0,276.37601,20,0,0,17,0,0,0,0,3,0,0,21,14.913849,11.913849,9.3574095,7.6253581,0,0.48464775,5.3923173,104,2.0324733,1.5285585,-1.5285585,0.17372625,0.23540065,81.042336,21.254677,0,0,20.648346,14.708499,0,55.030827,77.199249,0,0,0,13.566921,15.535081,0.78440845,0.53959757,0.097335689,0.21559156,0.46040246,0.11825588,234.52708,161.33208,29.102001,64.458847,137.65385,35.356846,1.529,-1.53,1.529,-1.53,0.17396991,0.23529412,0.78440845,0.53959757,0.097335689,0.21559156,0.46040246,0.11825588,234.52708,161.33208,29.102001,64.458847,137.65385,35.356846,0.17396991,0.23529412,16.371881,6.405827,3.4425001,13.777123,5.3384519,2.8485496,3.6774256,48.329033,27.194967,7.9476767,3,0,0,3,15,0,0,0,0,207.71896,23.167019,40.700764,3.6340401,25.385227,7.7454643,23.862217,25.385227,15.192742,37.736813,0,52.929554,37.736813,105.22147,7.8819599,23.862217,25.385227,34.206818,11.614578,0,128.40317,7.7454643,99.978043,57.529999,0.68764263,298.98593,401.91806,4.0910001,3.4319704,-150.46887,-1102.3353,-144.67648,-8.8208303,8.8208303,0.38784999,60.122608,13.679378,-1.0140542,41.449032,0.038712498,-3.6899207,0.76546901,9.0983496,0.088483118,-4.9083314,42.463085,2.8329325,-150.9281,-1085.0336,-107.89907,-8.8388004,8.8388004,0.049759999,0.61887068,3233.0967,3.4202607,3.2295952,-141.66881,-1087.1469,-145.87334,-8.9180698,8.9180698,0.26084,496.74084,321.32074,175.4201,386.41431,110.32652,491.29941,268.39276,145.90062,222.90663,0.64685786,0.35314211,0.77789921,0.22210078,0.98904574,0.54030746,311.70499,0.96767128,0.17852332,2.9786,1.6072726,1.2585187,285.60938
mol2083,ON=CC=1CCCC=1C=Cc1ccccc1,162.5,10,0.5,1,5,3.0797544,7.6692662,491,18,6,31,41.673759,1.3443148,15,4,0.125,6,32,3,6,0.1875,23,0,9.1345501,8.2401228,5.5253482,5.0671492,0,213.28,16,0,0,14,0,0,0,1,1,0,0,17,11.217332,9.5102253,7.8981781,6.6910715,0,0.56510133,5.0874629,76,1.684149,1.004247,-1.004247,0.24556983,0.26481503,25.592316,50.869003,0,0,10.324173,0,0,32.729557,85.784325,10.885262,0,0,11.166143,0,0.90547508,0.61827493,0.049114164,0.094524927,0.38172507,0.045410763,205.86047,140.56529,11.166143,21.490316,86.785492,10.324173,1.003,-1.006,1.003,-1.006,0.24626121,0.26441351,0.90547508,0.61827493,0.049114164,0.094524927,0.38172507,0.045410763,205.86047,140.56529,11.166143,21.490316,86.785492,10.324173,0.24626121,0.26441351,12.456747,6.6666665,3.7692308,8.9469347,4.6720724,2.592994,2.6125455,36.543896,16.398106,6.6142306,2,0,0,1,14,10.885262,0,0,0,185.01007,0,16.965525,3.6403,0,0,42.818459,0,3.185575,25.771011,0,105.85911,74.248398,0,6.7473798,0,19.399862,25.604103,9.5567245,0,162.46432,17.643185,17.214357,32.59,0.67611796,227.35078,315.44791,3.599,0.85969532,-109.45731,-636.34851,42.454449,-8.3340902,8.3340902,-0.71794999,36.147079,12.119877,0.27647352,27.528633,0.0027188077,-5.049993,0.26872796,2.0282819,0.43020067,-5.8011594,27.252159,0.98056364,-109.69738,-632.07831,33.835289,-8.4734297,8.4734297,-0.78237998,0.14450738,2827.1802,3.6408408,0.93505347,-101.6151,-623.04266,48.12426,-8.5008898,8.5008898,-0.86774999,471.15594,277.36221,193.79372,411.28464,59.871288,278.19431,194.95648,83.568497,83.237823,0.58868456,0.41131544,0.87292683,0.12707318,0.59045058,0.41378334,259.82196,0.91419995,0.0145562,3.4106433,1.8411124,0.41149098,233.29688
mol2084,Brc1ccc(OC)c(c1C)C(=O)O,162.5,6,0.5,1,3,2.3415673,7.135108,228,20,6,22,36.293957,1.6497253,9,5,0.22727273,6,22,1,5,0.22727273,15,0,8.8823719,5.6547008,4.4327674,2.4106836,0,245.07199,13,0,1,9,0,0,0,0,3,0,0,13,10.008072,6.3009648,6.0745859,3.2271802,0,0.6193822,4.7004399,62,2.7222471,1.1177405,-1.1177405,0.26305842,0.31055868,40.046024,31.99399,0,0,10.324173,14.708499,0,89.090874,0,0,0,0,13.566921,10.271297,0.76728344,0.53775305,0.11351436,0.23271655,0.46224695,0.11920219,161.13089,112.92909,23.838217,48.870888,97.072685,25.032671,1.119,-1.117,1.119,-1.117,0.26273459,0.31065354,0.76728344,0.53775305,0.11351436,0.23271655,0.46224695,0.11920219,161.13089,112.92909,23.838217,48.870888,97.072685,25.032671,0.26273459,0.31065354,11.076923,4.4814816,2.2684309,10.285489,4.1336989,2.0806506,3.2705472,27.297136,14.002863,5.280169,2,0,0,2,8,0,0,0,0,146.978,25.670774,27.133842,2.5376201,10.999887,7.7454643,0,25.385227,30.233366,35.383869,0,38.341473,0,84.523537,5.31143,23.862217,10.999887,25.385227,11.614578,3.0551045,35.286369,7.7454643,114.66398,46.529999,0.97441238,210.00177,251.50746,2.6289999,5.6737852,-112.34633,-553.35541,-99.542084,-9.5510302,9.5510302,-0.65166003,49.657993,10.352811,-3.493691,30.94775,0.032727633,-2.8747573,1.5814109,3.0968766,2.6699841,3.6464162,34.441441,5.0055413,-112.41401,-549.14142,-102.6509,-9.5183897,9.5183897,-0.70466,0.90606666,1928.1687,2.8049536,5.4753127,-105.78626,-544.5401,-98.344208,-9.7297001,9.7297001,-0.71482998,378.08859,195.63853,182.45007,297.66083,80.42778,218.91953,203.79674,13.188458,15.122785,0.51744097,0.48255903,0.78727794,0.21272205,0.57901645,0.53901845,208.15671,1.2656021,0.038918432,2.3261161,1.6508137,0.45889047,193.64062
mol2085,O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=C1C=C(OC1=O)CC(C)C,162.5,15,0.46666667,0.875,8,3.6721497,8.9500952,1737,34,11,42,64.670197,1.5397667,17,7,0.15909091,11,44,4,8,0.18181819,29,0,13.891714,11.403259,7.9126296,6.3032537,0,339.34698,25,0,0,19,0,0,0,1,5,0,0,27,17.974327,12.982763,11.918724,8.2203465,0,0.42433795,5.7548876,130,1.4178139,1.8268658,-1.8268658,0.16348378,0.24928541,65.106819,48.81818,16.917038,0,0,21.408051,0,82.230736,37.495354,0,0,0,50.001724,2.503756,0.77221048,0.53078985,0.16181339,0.22778955,0.46921015,0.06597615,250.56813,172.23157,52.505482,73.913528,152.25009,21.408051,1.829,-1.825,1.829,-1.825,0.16347732,0.24931507,0.77221048,0.53078985,0.16181339,0.22778955,0.46921015,0.06597615,250.56813,172.23157,52.505482,73.913528,152.25009,21.408051,0.16347732,0.24931507,19.753086,8.792244,5.2584882,14.013529,6.1407213,3.6296775,3.442127,49.885483,24.63052,9.2083387,1,0,0,0,15,13.566921,0,0,0,211.74701,85.722168,0,4.7249999,0,14.83108,34.862103,50.935009,9.8596172,17.93635,0,132.13669,36.511589,69.408775,9.2405396,51.455067,0,55.345802,13.877824,11.391144,142.3707,25.388649,66.652031,85.260002,0.7687031,324.48166,441.45392,4.7080002,6.3653722,-193.82961,-1262.0776,-12.67932,-8.8809404,8.8809404,-1.7127399,53.373524,24.619925,-4.8088264,29.670996,0.039287455,-9.1325274,0.34606761,4.1160016,0.26471585,-5.418756,34.479824,6.3360882,-194.35503,-1254.4867,-25.32556,-8.9837399,8.9837399,-1.7036099,1.3781615,9080.8701,5.1729913,6.5193801,-179.4827,-1238.6854,-46.59597,-8.9749804,8.9749804,-1.72796,606.70068,361.32245,245.37825,461.55927,145.14143,660.85876,447.81531,115.94418,213.04343,0.59555304,0.40444696,0.76076931,0.23923071,1.0892665,0.73811573,359.06464,1.0570014,0.01703112,5.1829362,1.6136949,0.67639041,321.04688
mol2086,O=C(O)C=1=Nc2ccccc2C=1C,162.5,6,0.33333334,0.5,4,2.4212151,7.1137657,226,19,0,21,33.019386,1.5723517,8,3,0.13636364,0,22,5,3,0.13636364,17,0,7.1120768,5.809401,3.9522948,3.0773504,0,174.179,13,0,0,10,0,0,0,1,2,0,0,14,9.4222851,6.7151785,6.1983771,4.22718,0,0.64772749,4.8073549,68,2.0736277,1.1228992,-1.1228992,0.26270035,0.29309165,15.004698,23.761095,0,0,17.023724,14.708499,0,33.211121,36.764713,0,0,0,19.249496,7.7675405,0.64923906,0.5790934,0.16130452,0.35076094,0.42090657,0.18945642,108.74162,96.992867,27.017036,58.74926,70.498016,31.732224,1.0140001,-1.016,1.0140001,-1.016,0.33431953,0.31594488,0.68923855,0.56590742,0.16130452,0.31076145,0.43409261,0.14945692,115.44118,94.784332,27.017036,52.049709,72.706558,25.032671,0.33431953,0.31594488,9.5510206,3.6300001,1.6460905,6.45082,2.3618262,1.037202,1.1719781,25.638344,11.023656,4.7967839,3,0,0,2,8,5.6825762,0,0,0,103.75906,21.408051,27.133842,1.50009,0,10.502212,23.862217,29.367195,0,23.156679,0,70.572739,0,33.326015,4.9293799,23.862217,16.78553,29.367195,6.37115,0,70.572739,10.502212,33.326015,49.66,0.76096362,167.49089,228.89267,1.096,5.2433691,-96.970413,-484.15536,-0.37845001,-9.5999804,8.7603397,-5.68471,48.934494,26.427608,1.2456822,21.464628,0.028561931,-2.1203818,-1.5675129,2.5852649,1.040313,-0.0040585198,20.218945,5.5885057,-97.211815,-482.8819,-22.13665,-9.5109501,8.8650503,-5.7654901,0.7276333,1146.3562,2.5654402,5.2859268,-89.168587,-471.84998,-19.691959,-9.7360497,8.8705502,-5.7975602,354.66751,193.95381,160.71368,242.8726,111.79489,218.00409,180.64218,33.240128,37.361904,0.54686099,0.45313904,0.6847896,0.3152104,0.61467171,0.50932825,184.97925,1.0169181,0.013767152,2.3372877,1.6585019,0.27424216,171.28125
mol2090,O=C(NO)CCCNC(=O)CCCCC(=O)NCCCC(=O)NO,162.5,19,0.47368422,0.89999998,10,4.0275807,8.80515,1996,25,0,50,83.168633,1.6633726,26,19,0.3877551,0,49,4,19,0.3877551,45,0,13.598488,9.0710678,7.8850307,4.9142137,1,346.384,24,0,0,14,0,0,0,4,6,0,0,23,18.208897,9.3804693,11.489601,5.1329932,0,0.40168962,5.523562,98,3.4047043,2.9911463,-2.9911463,0.081644289,0.11899574,146.49762,0,0,34.476051,72.446472,0,0,34.805252,0,0,0,10.679153,76.599968,0.27378201,0.57421869,0.32561263,0.23299085,0.42578131,0.6743874,0.19279045,215.77893,122.35816,87.552902,159.99937,253.42015,72.446472,2.994,-2.99,2.994,-2.99,0.081496328,0.11906355,0.57421869,0.32561263,0.23299085,0.42578131,0.6743874,0.19279045,215.77893,122.35816,87.552902,159.99937,253.42015,72.446472,0.081496328,0.11906355,24,16.467455,16.2624,20.482933,13.952,13.706036,11.907413,51.188618,32.255383,8.705718,6,0,0,6,10,54.267685,0,0,33.135677,167.06697,51.798122,33.931049,-0.64960003,77.271667,21.035135,146.65707,36.879158,0,0,0,0,150.94725,0,8.4498396,95.448868,0,128.47987,0,0,150.94725,57.914291,0,156.86,0.78624898,375.77829,440.55255,-1.684,3.7034097,-212.51558,-1370.6012,-209.36902,-9.9848404,9.9848404,0.50037998,26.032608,10.156256,-1.7121955,23.263079,0.010638239,-12.564375,0.28661612,2.1894128,1.7346911,-9.8733931,24.975273,3.4693301,-213.35699,-1355.8004,-191.33752,-10.29976,10.29976,0.49996999,0.73931122,12342.009,5.969171,4.1178732,-193.83842,-1337.6475,-197.68704,-9.6636105,9.6636105,0.36025,664.54742,469.19095,195.35649,412.60474,251.94272,1404.7577,584.11591,273.83447,820.64178,0.70603079,0.29396921,0.62088078,0.37911925,2.1138561,0.87896794,398.72861,1.0676962,0.037393134,5.4299088,1.4624791,1.049998,324.42188
mol2091,O=C1CC2CC(OCCC)CCC2(C)C2CCC3(C)C(CCC3OCCC)C12,162.8,16,0.5,1,8,3.5118854,9.3084841,1971,55,0,70,81.721184,1.1674455,42,10,0.1369863,0,73,1,10,0.1369863,72,0,18.674128,17.449383,12.195533,10.942654,0,390.608,28,0,0,25,0,0,0,0,3,0,0,31,19.940947,17.526733,13.435854,11.042007,0,0.39893496,5.9541965,156,1.5114371,1.7187865,-1.7187865,0.079856254,0.21908027,192.15779,35.402172,8.458519,0,0,0,0,78.311821,74.990707,0,0,0,13.566921,5.0075121,0.95446277,0.42137504,0.045537241,0.045537241,0.57862496,0,389.32101,171.87697,18.574432,18.574432,236.01849,0,1.717,-1.7180001,1.717,-1.7180001,0.079790331,0.21944121,0.95446277,0.42137504,0.045537241,0.045537241,0.57862496,0,389.32101,171.87697,18.574432,18.574432,236.01849,0,0.079790331,0.21944121,21.240376,8.2625618,3.5496745,20.548443,7.9832878,3.4266126,5.8587189,74.411308,50.704693,11.332672,3,0,0,0,24,18.574432,0,0,0,345.58688,8.458519,0,5.7985001,0,5.6876111,58.79929,41.852516,17.643185,0,0,0,188.68405,133.30406,11.2179,45.861992,0,17.643185,12.937299,0,188.68405,47.540127,133.30406,35.529999,0.66032076,407.89545,591.54279,5.7849998,3.7680697,-205.67331,-1871.5857,-177.76962,-9.0544701,9.0544701,0.90761,417.41266,217.36539,-0.89541227,104.9513,0.4026143,-2.4297805,0.41775733,73.702507,0.059452236,20.817636,105.79781,2.8755565,-206.40794,-1835.9478,-133.96149,-9.5785599,9.5785599,0.51981002,0.80466336,9424.6426,4.9120398,3.5128639,-194.83885,-1849.9188,-169.47864,-9.1715498,9.1715498,0.80592,701.76855,563.63861,138.12994,668.14929,33.619247,967.76746,237.30725,425.50867,730.46021,0.80316877,0.1968312,0.95209354,0.047906462,1.3790408,0.33815601,452.64096,0.92311627,0.058602206,4.9736204,1.6994956,1.2040087,423.14062
mol2092,O=C1c2ccc(C)cc2C(=O)c2cc(C)ccc12,163,8,0.5,1,4,2.7460213,8.0742912,534,33,12,30,38.187168,1.2729056,12,2,0.0625,12,32,2,2,0.0625,18,0,10.280599,9.4641018,5.884316,5.4760675,0,236.26999,18,0,0,16,0,0,0,0,2,0,0,20,12.861443,10.861443,8.575387,7.4206867,0,0.53921634,5.321928,100,1.8345288,1.0629164,-1.0629164,0.18300475,0.2696462,34.426476,25.592316,0,16.917038,0,0,0,90.932053,24.509808,0,0,0,27.133842,0,0.87638992,0.64951348,0.1236101,0.1236101,0.35048652,0,192.37769,142.5757,27.133842,27.133842,76.935829,0,1.064,-1.064,1.064,-1.064,0.18327068,0.26973686,0.87638992,0.64951348,0.1236101,0.1236101,0.35048652,0,192.37769,142.5757,27.133842,27.133842,76.935829,0,0.18327068,0.26973686,13.005,4.8355556,2.1768708,8.7209339,3.1583741,1.3942435,1.5302206,37.765514,15.034484,7.0171409,2,0,0,0,14,27.133842,0,0,0,166.9191,16.917038,0,3.07884,0,11.375222,0,0,66.837883,0,0,105.85911,0,66.652031,6.9222999,47.724434,0,0,19.113449,0,105.85911,11.375222,66.652031,34.139999,0.71592176,219.51154,330.02209,3.6340001,0.37342069,-123.75172,-758.08862,-21.622021,-9.78792,9.78792,-1.32781,53.430222,4.9696727,-0.5856654,44.54887,4.3623739e-05,-1.6380415,1.2974111,2.7953677,0.20774464,-0.18114439,45.134537,0.069899932,-123.95936,-753.14227,-25.65411,-9.7439299,9.7439299,-1.2943701,0.028096203,2373.8726,3.1697457,0.35456592,-115.67264,-743.72815,-32.168659,-9.8631201,9.8631201,-1.33485,455.61499,254.694,200.92099,407.44571,48.169277,270.99442,213.77994,53.773006,57.214478,0.55901146,0.44098854,0.89427638,0.10572365,0.59478819,0.46921182,246.14636,0.97230452,0.0085074818,3.5303738,1.6014866,0.3256276,243
mol2094,c1cc2c3CCc3ccc2c2CCc12,163,7,0.42857143,0.75,4,2.4832761,7.3274193,267,22,10,26,25.888914,0.99572748,12,0,0,11,29,0,0,0,18,0,8.1378279,8.1378279,5.4855809,5.4855809,0,180.25,14,0,0,14,0,0,0,0,0,0,0,17,9.1209555,9.1209555,6.932653,6.932653,0,0.66558003,5.0874629,86,1.6016322,0.5020619,-0.5020619,0.12424515,0.11493613,34.123089,17.061544,0,0,0,0,0,48.056492,49.019615,0,0,0,0,0,1,0.65476608,0,0,0.34523389,0,148.26074,97.076103,0,0,51.184631,0,0.50400001,-0.5,0.50400001,-0.5,0.12301587,0.116,1,0.65476608,0,0,0.34523389,0,148.26074,97.076103,0,0,51.184631,0,0.12301587,0.116,8.1868515,2.7692308,0.99000001,6.0155811,1.9815577,0.69409561,0.85144436,32.641518,13.118484,5.7387443,0,0,0,0,14,0,0,0,0,139.71919,0,0,3.03688,0,0,0,0,12.7423,75.473625,0,75.718666,0,0,5.8764,0,0,0,12.7423,5.1459289,146.04636,0,0,0,0.66559154,148.26074,270.81174,4.1395998,0.015329709,-84.740616,-503.82489,112.20106,-8.1707697,8.1707697,-0.42624,48.816235,13.338902,-0.19133794,27.977047,4.3582382e-05,-0.32900354,-1.1660496,3.7117352,0.0072523812,4.9545565,28.168385,0.00591608,-84.885399,-502.19601,74.535439,-8.2787704,8.2787704,-0.58420002,0.00021181474,1258.5503,2.6423945,0.0050990195,-79.82901,-494.13379,93.407021,-8.3318901,8.3318901,-0.52831,398.17093,243.97446,154.19649,398.17093,0,122.96313,77.098244,89.777969,45.864883,0.61273795,0.38726202,1,0,0.30881995,0.19363101,208.65366,0.91883707,0.031826746,2.7591276,1.5901227,0.49222979,196.17188
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mol2106,O=C(Nc1cccc2ccccc12)C(CC)C1CCC(OC)CC1,163,13,0.46153846,0.85714287,7,3.4154348,8.8716154,1399,38,10,51,66.673065,1.307315,27,8,0.1509434,11,53,1,8,0.1509434,41,0,14.625533,13.309036,9.0397987,7.6917238,0,325.452,24,0,0,21,0,0,0,1,2,0,0,26,16.940947,14.526733,11.723877,9.2146749,0,0.43739632,5.7004399,122,1.5489613,1.6582361,-1.6582361,0.13785307,0.22901726,97.886536,51.824173,0,8.6190128,12.949531,0,0,57.970009,92.2771,0,0,0,13.566921,2.6406472,0.91366845,0.49285743,0.04798916,0.086331561,0.50714254,0.038342405,308.57684,166.45468,16.207567,29.157099,171.27925,12.949531,1.659,-1.658,1.659,-1.658,0.13803495,0.22919179,0.91366845,0.49285743,0.04798916,0.086331561,0.50714254,0.038342405,308.57684,166.45468,16.207567,29.157099,171.27925,12.949531,0.13803495,0.22919179,18.781065,9.087347,4.6011772,15.175006,7.2700605,3.6548231,4.5968003,57.667412,33.050591,9.8621922,2,0,0,1,19,16.070677,0,0,5.6825762,272.06149,19.649082,0,5.0096998,0,23.269535,41.330753,0,8.8215923,35.383869,0,128.64822,94.342026,36.082764,9.9113703,34.862103,0,8.8215923,6.4686494,25.913427,217.84431,5.2587838,68.709885,38.330002,0.67264467,337.73395,483.83939,4.9330001,3.5898204,-169.51309,-1335.7467,-67.820992,-8.2864304,8.2864304,-0.28156,74.450516,10.790789,-0.2085034,49.56461,0.23533124,-3.6266892,0.67158359,7.3855743,0.20993589,5.8026304,49.773113,3.2107866,-169.93408,-1318.8672,-41.442741,-8.2431498,8.2431498,-0.34411001,0.68756753,5288.8779,4.0312366,3.3906701,-158.46838,-1313.4174,-59.329151,-8.3857098,8.3857098,-0.43845999,605.23126,423.90051,181.33073,582.3703,22.860928,703.25092,300.64636,242.56978,402.60458,0.70039427,0.2996057,0.96222776,0.03777222,1.1619542,0.49674627,377.94586,0.93281955,0.15747252,3.6295116,1.9656665,1.4402921,348.89062
mol2108,Clc1ccc(NN=C([S+2]([O-])([O-])c2ccccc2)C(=O)c2cccc3ccccc32)c(Cl)c1,163,13,0.46153846,0.85714287,7,3.4447911,9.7539654,2788,55,22,48,85.28421,1.7767544,16,6,0.11764706,23,51,2,7,0.13725491,26,0,18.824743,13.160254,11.730061,7.4700847,0,483.375,32,0,0,24,2,0,0,2,3,0,1,35,22.716969,15.802754,15.375048,10.749149,0,0.3597711,6.129283,170,1.5078812,2.3822627,-2.3822627,0.17491078,0.19522052,31.238094,75.200089,0,8.6190128,0,4.1846013,17.134132,53.436695,185.39186,0,3.8753545,0,13.566921,32.016521,0.84245831,0.67886102,0.1073402,0.15754171,0.32113895,0.050201498,357.76111,288.28735,45.583443,66.902176,136.37593,21.318733,2.381,-2.3800001,2.381,-2.3800001,0.17513649,0.19537815,0.84245831,0.67886102,0.1073402,0.15754171,0.32113895,0.050201498,357.76111,288.28735,45.583443,66.902176,136.37593,21.318733,0.17513649,0.19537815,25.103674,11.16,5.8142123,20.494457,9.0480185,4.6908989,5.7948198,64.774689,26.425312,12.924707,4,0,0,1,23,55.004482,0,0,9.4210396,316.14102,30.346483,0,6.2814002,0,72.869431,6.8792672,0,27.047791,18.213741,0,276.79492,0,81.054039,13.0106,72.033905,16.663008,1.5507339,3.185575,32.792118,264.64777,6.8095174,85.176552,75.599998,0.83802694,424.6633,576.80127,6.835,3.5459297,-243.10005,-1927.4202,47.755932,-8.84198,8.84198,-0.92230999,95.873741,14.779929,0.87865448,66.079437,0.20990942,-13.666963,0.29613912,6.7247925,1.8411264,7.7835402,65.200783,4.3211169,-242.96602,-1901.9423,172.89809,-8.7693901,8.7693901,-1.72813,1.6217351,9244.8936,4.3732958,3.6856768,-221.61893,-1874.696,47.560711,-8.9436798,8.9436798,-0.92978001,694.42511,307.34155,387.08356,629.08276,65.342316,731.78027,921.25885,79.741982,189.47858,0.44258419,0.55741584,0.90590441,0.094095558,1.053793,1.3266497,452.42273,1.1667798,0.16211531,3.5741091,2.6745436,1.439063,414.28125
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mol2110,O=C1N(C)C(O)c2c1c(C)ccc2C,163,5,0.40000001,0.66666669,3,2.2442601,7.3660955,257,25,6,27,40.2225,1.4897221,13,4,0.14285715,6,28,1,4,0.14285715,21,0,8.5347261,7.2320509,4.5907011,3.1993587,0,191.23,14,0,0,11,0,0,0,1,2,0,0,15,10.455666,7.878315,6.536581,4.1378636,0,0.61744827,4.9068904,76,2.2733107,1.221727,-1.221727,0.21048665,0.30135354,66.044243,12.796158,0,9.3959408,10.324173,12.949531,0,41.912434,24.509808,0,0,0,13.566921,7.7675405,0.77613842,0.44039813,0.10706484,0.22386156,0.55960184,0.11679672,154.65858,87.756706,21.334461,44.608166,111.51005,23.273705,1.223,-1.221,1.223,-1.221,0.21013901,0.30139229,0.77613842,0.44039813,0.10706484,0.22386156,0.55960184,0.11679672,154.65858,87.756706,21.334461,44.608166,111.51005,23.273705,0.21013901,0.30139229,10.515555,3.5387523,1.4545455,8.1589165,2.6869888,1.0862482,1.5659227,30.732309,17.149691,5.3838806,2,0,0,1,10,13.566921,0,0,0,146.11703,12.949531,13.566921,1.47544,25.385227,8.3830976,0,0,36.604515,32.897186,0,35.286369,6.0398216,66.652031,5.3080301,23.862217,28.509541,0,18.782122,0,35.286369,5.2587838,99.549217,40.540001,0.72237581,199.26675,264.72369,1.316,2.7133119,-105.58746,-604.01978,-51.331219,-9.4961004,9.4961004,-0.36702001,35.24073,14.078123,-1.8151513,18.33256,0.03650577,-1.929969,-0.16635308,1.9267793,1.0852096,1.0331148,20.147711,2.9263551,-105.92087,-600.62292,-70.4981,-9.67558,9.67558,-0.61465001,0.3091757,1208.2212,2.5135946,2.7350037,-97.738815,-590.28442,-73.451569,-9.5617599,9.5617599,-0.53750998,388.05261,265.9993,122.05331,321.9812,66.071396,325.31714,149.0271,143.94598,176.29004,0.68547225,0.31452775,0.82973599,0.17026402,0.83833259,0.38403839,218.77966,0.99187291,0.075064927,2.2223282,2.0149014,0.60887301,192.79688
mol2112,O=C(O)C1CCC(OC1(C)C)(C)C(O)(c1ccccc1)c1ccccc1,163,10,0.5,1,5,3.1025426,9.1592178,1449,50,12,52,68.103935,1.3096911,26,9,0.16666667,12,54,1,9,0.16666667,41,0,15.47599,13.765066,8.9701052,7.9105191,0,354.44598,26,0,0,22,0,0,0,0,4,0,0,28,19.001789,15.294683,12.205961,9.8441534,0,0.41210872,5.8073549,142,1.9265907,2.1029575,-2.1029575,0.1262292,0.1789843,59.715405,42.653858,0,0,20.648346,14.708499,0,78.062737,122.54904,0,0,0,13.566921,18.038837,0.81899244,0.62771058,0.085433982,0.18100758,0.37228942,0.095573597,302.98105,232.21753,31.605757,66.962601,137.7261,35.356846,2.1029999,-2.099,2.1029999,-2.099,0.12601046,0.17913292,0.81899244,0.62771058,0.085433982,0.18100758,0.37228942,0.095573597,302.98105,232.21753,31.605757,66.962601,137.7261,35.356846,0.12601046,0.17913292,20.727041,7.7879934,3.8058028,16.487238,6.1345353,2.9768448,3.8900595,59.264618,31.297382,10.115386,4,0,0,3,21,2.503756,0,0,0,284.55292,14.708499,40.700764,4.2824998,25.385227,7.7454643,34.862103,25.385227,10.781946,0,0,176.43184,37.736813,99.978043,9.9928598,34.862103,25.385227,29.796022,6.37115,0,214.16866,7.7454643,99.978043,66.760002,0.70449013,369.94363,503.12415,4.6560001,3.6066189,-193.24124,-1626.0742,-126.96999,-9.5226803,9.5226803,0.25303999,100.3845,16.724394,-1.9677514,56.430984,0.057456382,0.27468044,1.1816851,12.885684,0.52163237,13.104292,58.398735,3.7587094,-193.73219,-1598.7838,-79.09742,-9.4079199,9.4079199,0.023259999,0.59203511,4618.6479,3.6097939,3.134968,-181.34529,-1602.7006,-126.77624,-9.6399603,9.6399603,0.13393,570.91974,337.52216,233.39757,474.21106,96.708679,709.80908,489.90149,104.1246,219.90761,0.59119022,0.40880978,0.83060896,0.16939102,1.243273,0.85809171,375.98572,0.97354376,0.23035093,2.8819382,2.0576982,1.3831831,364.07812
mol2115,O=C1C(=C)C2CC3OCC45CCCC(C)(C)C5CC5OC(OC2C15C34)(C)C,163.39999,8,0.375,0.60000002,5,2.797596,9.295723,1357,68,0,59,75.034012,1.271763,32,4,0.0625,0,64,2,5,0.078125,62,0,17.046843,15.413849,10.842753,9.2345991,0,372.505,27,0,0,23,0,0,0,0,4,0,0,32,18.982763,15.861443,12.634265,9.6250629,0,0.42905483,6,178,1.5775189,1.8339969,-1.8339969,0.092941165,0.20482172,106.63465,59.523781,0,9.5670633,0,0,0,74.509148,68.49794,0,0,0,13.566921,7.5112681,0.93797082,0.48287249,0.062029198,0.062029198,0.51712751,0,318.73257,164.08527,21.07819,21.07819,175.72549,0,1.8380001,-1.837,1.8380001,-1.837,0.092491835,0.20468155,0.93797082,0.48287249,0.062029198,0.062029198,0.51712751,0,318.73257,164.08527,21.07819,21.07819,175.72549,0,0.092491835,0.20468155,17.824219,5.0015388,1.8488889,16.710741,4.6770263,1.7256285,2.8946879,65.025375,41.688625,10.026324,4,0,0,0,22,21.07819,0,0,0,283.46146,8.458519,0,3.8831,0,5.6876111,76.26783,20.926258,13.232388,3.185575,0,0,94.342026,165.40485,9.9913998,56.861881,0,13.232388,22.591522,0,94.342026,26.613869,165.40485,44.759998,0.7168355,339.81076,519.65198,3.802,1.3319433,-202.38237,-1910.394,-141.71136,-10.06729,10.06729,-0.01335,484.05777,270.95242,-6.2228694,102.68231,1.1407775,-3.6426618,3.888042,73.804977,0.3416414,34.23513,108.376,1.0581664,-202.9902,-1879.4067,-92.7146,-10.46056,10.46056,-0.1446,0.60985065,4176.2227,3.3483109,1.6538385,-190.46326,-1840.0919,-118.23477,-9.5837202,9.5837202,0.16581,568.88226,401.53281,167.34946,517.13684,51.745457,738.01733,307.42096,234.18336,430.59637,0.70582759,0.29417238,0.90904015,0.090959869,1.2973112,0.54039466,369.29144,1.0033804,0.19106217,2.8862796,2.1083202,1.2616118,371.25
mol2119,OC1CCC2(C)C(CCC3C4CCC(O)(C)C4(C)CCC32)C1,163.5,10,0.5,1,5,2.9879878,8.6431408,907,48,0,56,63.799576,1.1392782,34,5,0.084745765,0,59,0,5,0.084745765,59,0,14.64514,13.750712,9.6828957,9.2010899,0,306.48999,22,0,0,20,0,0,0,0,2,0,0,25,15.750712,13.750712,10.27844,9.2010899,0,0.47938794,5.643856,134,1.6361086,1.4441272,-1.4441272,0.14553474,0.27128956,132.22696,9.1703148,0,0,20.648346,0,0,97.059494,37.495354,0,0,0,0,15.535081,0.88407785,0.48084855,0.049770299,0.11592215,0.51915145,0.06615185,275.95212,150.08994,15.535081,36.183426,162.04562,20.648346,1.448,-1.443,1.448,-1.443,0.14502762,0.27165627,0.88407785,0.48084855,0.049770299,0.11592215,0.51915145,0.06615185,275.95212,150.08994,15.535081,36.183426,162.04562,20.648346,0.14502762,0.27165627,15.5232,4.7619047,1.9771072,15.5232,4.7619047,1.9771072,3.3599999,59.47496,37.169037,8.8035021,2,0,0,2,20,0,0,0,0,247.79448,0,27.133842,4.1409998,50.770454,0,6.4686494,0,17.643185,0,0,0,169.81564,99.978043,8.8357601,0,50.770454,17.643185,6.4686494,0,169.81564,0,99.978043,40.459999,0.66062456,312.13556,463.93973,4.6409998,1.0452991,-159.26567,-1393.861,-151.7308,-10.25661,10.25661,3.2072401,100.82732,19.711458,-1.2174016,45.682468,0,-1.3878862,0.44376054,10.295125,0.070447765,24.69451,46.899868,0.99842525,-159.77516,-1371.9524,-86.704803,-10.91489,10.91489,2.7772601,0.33039278,3799.0928,3.5207226,0.96205455,-151.07478,-1376.2454,-136.30417,-10.51561,10.51561,2.9751101,518.36615,412.94318,105.423,447.02161,71.344559,597.94171,152.12538,307.52017,445.81631,0.79662448,0.20337553,0.8623665,0.13763352,1.1535122,0.29347089,344.76926,0.92194772,0.15582801,3.1850111,1.5252095,1.257285,332.4375
mol2121,O1C=2CCCCC=2C(=Cc2ccc(N(C)C)cc2)C=2CCCCC1=2,163.5,11,0.45454547,0.83333331,6,3.2918606,8.8812332,1317,40,6,51,62.804234,1.2314556,27,4,0.074074075,6,54,3,5,0.09259259,45,0,14.899068,14.043606,9.3392134,7.8129311,0,321.46399,24,0,0,22,0,0,0,1,1,0,0,27,16.518297,15.23384,11.720346,9.4158163,0,0.44886449,5.7548876,130,1.4273998,1.1701494,-1.1701494,0.054469861,0.27112758,100.53804,38.243969,0,0,0,0,0,161.68675,24.509808,0,0,0,0,2.503756,0.99235451,0.57621527,0.0076454692,0.0076454692,0.42378473,0,324.97858,188.70032,2.503756,2.503756,138.78201,0,1.165,-1.17,1.165,-1.17,0.054935623,0.27094018,0.99235451,0.57621527,0.0076454692,0.0076454692,0.42378473,0,324.97858,188.70032,2.503756,2.503756,138.78201,0,0.054935623,0.27094018,17.415638,7.7091413,3.7588758,14.149624,6.2032514,3.003664,3.6572363,58.625412,33.41259,9.8720388,0,0,0,0,19,0,0,0,0,282.14352,26.120346,0,5.8224001,3.1243138,0,10.999887,0,3.185575,85.837959,0,70.572739,168.59042,2.7567475,10.0819,10.999887,0,3.1243138,23.229156,2.7567475,221.51997,17.643185,65.794373,12.47,0.65751463,327.48233,488.90771,4.6269999,1.2957488,-161.10812,-1295.339,9.6876497,-7.72681,7.72681,0.42646,68.251358,17.463617,-0.87992597,55.34988,0.045905583,-3.2897146,-0.1336222,6.8339181,0.039331757,-11.308342,56.229805,1.2332222,-161.49304,-1281.1423,6.9841399,-8.0152502,8.0152502,0.2325,0.31780308,5162.1719,4.0072832,0.60873806,-150.83896,-1275.8201,1.5876499,-7.9934001,7.9934001,0.20574,600.09833,452.72931,147.36905,595.07867,5.0196805,527.42963,172.42178,305.36026,355.00784,0.75442517,0.24557482,0.99163526,0.0083647631,0.87890536,0.28732255,367.4747,0.92362267,0.083325088,3.8632505,2.1150038,1.1151692,348.04688
mol2124,Brc1c(C)c(C)c(Br)c2ccccc12,163.5,6,0.33333334,0.5,4,2.3496053,7.3568716,263,25,10,24,31.800268,1.3250113,10,2,0.079999998,11,25,0,2,0.079999998,14,0,11.237323,7.309401,6.0413113,4.0773501,0,314.01999,14,0,2,12,0,0,0,0,0,0,0,15,10.292529,8.2925291,6.6258979,5.4711971,0,0.61744827,4.9068904,74,2.1942387,0.47269115,-0.47269115,0.13200031,0.12932913,30.096731,17.061544,0,0,0,0,0,133.57921,49.019615,0,0,0,0,0,1,0.79474723,0,0,0.20525274,0,229.75711,182.59883,0,0,47.158276,0,0.47400001,-0.472,0.47400001,-0.472,0.13080169,0.12923729,1,0.79474723,0,0,0.20525274,0,229.75711,182.59883,0,0,47.158276,0,0.13080169,0.12923729,10.515555,3.8677685,1.648283,11.140666,4.116776,1.7606264,3.2759733,33.887932,13.51207,6.692441,0,0,0,0,14,0,0,0,0,222.63914,0,0,5.1282401,0,0,0,0,6.37115,0,0,81.828873,0,158.56021,7.027,0,0,0,6.37115,11.256138,70.572739,0,158.56021,0,1.020471,229.75711,307.72064,5.3099999,0.44212669,-103.21964,-552.40234,44.089062,-8.8375998,8.8375998,-0.78477001,55.405113,3.0289423,0.23047431,44.40797,3.5611745e-05,-0.25635082,0.21721412,7.9338131,1.2668002,-0.1828647,44.177498,0.22763129,-102.79036,-550.1344,42.929642,-8.8795099,8.8795099,-0.91443002,0.048960499,2784.3621,2.9777224,0.42462808,-98.978882,-545.33221,43.72353,-8.9597301,8.9597301,-0.76993001,418.50699,151.09441,267.4126,418.50699,0,71.618744,126.21874,116.31819,54.599995,0.36103195,0.63896805,1,0,0.17112915,0.30159292,232.4059,1.3558173,0.019035101,2.6424863,1.7097125,0.36457789,231.60938
mol2125,O=[N+]([O-])c1cccc(c1)c1oc(cc1)C=C1C=C(OC1=O)CC(C)C,163.5,14,0.5,1,7,3.61007,8.962368,1689,34,11,42,64.670197,1.5397667,17,7,0.15909091,11,44,4,8,0.18181819,29,0,13.891714,11.403259,7.9126296,6.3032537,0,339.34698,25,0,0,19,0,0,0,1,5,0,0,27,17.974327,12.982763,11.918724,8.2203465,0,0.42433795,5.7548876,130,1.4560317,1.8428485,-1.8428485,0.16206592,0.24712187,65.106819,48.81818,16.917038,0,0,21.408051,0,57.720928,62.005161,0,0,0,50.001724,2.503756,0.77221048,0.53078985,0.16181339,0.22778955,0.46921015,0.06597615,250.56813,172.23157,52.505482,73.913528,152.25009,21.408051,1.844,-1.841,1.844,-1.841,0.16214751,0.24714829,0.77221048,0.53078985,0.16181339,0.22778955,0.46921015,0.06597615,250.56813,172.23157,52.505482,73.913528,152.25009,21.408051,0.16214751,0.24714829,19.753086,8.792244,5.2584882,14.013529,6.1407213,3.6296775,3.442127,49.885483,24.63052,9.2083387,1,0,0,0,15,13.566921,0,0,0,211.74701,85.722168,0,4.7249999,0,14.83108,34.862103,50.935009,9.8596172,17.93635,0,132.13669,36.511589,69.408775,9.2405396,51.455067,0,55.345802,13.877824,11.391144,142.3707,25.388649,66.652031,85.260002,0.7687031,324.48166,441.45392,4.7449999,7.1291008,-193.83116,-1263.5425,-16.13863,-8.7588501,8.7588501,-1.62801,54.413513,27.819283,-5.8052802,29.370829,0.0096043926,-8.2745256,0.26797366,4.0068035,2.2612567,-7.0609784,35.176109,6.7768917,-194.3578,-1253.3884,-26.80267,-8.7929201,8.7929201,-1.59624,1.3874552,9143.0693,5.1906767,7.1038303,-179.48228,-1240.2118,-46.383259,-8.8264904,8.8264904,-1.64344,605.1416,351.36993,253.77165,467.23065,137.91092,647.92615,467.19363,97.598259,180.73251,0.58064085,0.41935915,0.7721014,0.22789861,1.0707017,0.77204019,357.98389,1.0514746,0.015526532,5.3153601,1.4656053,0.66232318,322.73438
mol2126,O=C(OC1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3CC(OC(=O)C)C2(O)C1)C,163.5,17,0.47058824,0.8888889,9,3.7293148,10.053938,3862,71,0,88,106.81739,1.213834,52,17,0.18681319,0,91,2,17,0.18681319,89,0,23.977184,21.896976,14.883154,13.371646,1,504.75198,36,0,0,31,0,0,0,0,5,0,0,39,26.465891,22.051678,16.814041,13.526346,0,0.3281796,6.2854023,200,1.5749919,2.5148537,-2.5148537,0.10314045,0.15323097,255.20058,18.34063,0,0,10.324173,29.416998,0,60.909191,119.84233,0,0,0,27.133842,12.775052,0.85082662,0.41326603,0.074743763,0.14917341,0.586734,0.074429639,454.29272,220.66042,39.908894,79.650063,313.28238,39.741173,2.516,-2.516,2.516,-2.516,0.10294118,0.15302067,0.85082662,0.41326603,0.074743763,0.14917341,0.586734,0.074429639,454.29272,220.66042,39.908894,79.650063,313.28238,39.741173,0.10294118,0.15302067,28.994083,10.873421,5.2800002,27.541712,10.313159,5.0026498,7.8900571,93.243233,62.594765,14.254105,3,0,0,1,29,27.133842,0,0,0,409.92087,34.424511,13.566921,6.6959,25.385227,15.490929,82.661507,0,26.464777,0,0,0,207.55246,233.2821,14.10208,69.724205,25.385227,26.464777,12.937299,0,207.55246,15.490929,233.2821,72.830002,0.67496556,533.94281,747.81891,7.902,4.8149076,-272.84146,-2845.7607,-308.2851,-10.46865,10.46865,0.86475003,113.52323,29.470091,-5.6159611,57.332668,0.00822799,0.25851929,0.63036937,14.225625,0.19964315,11.856249,62.948627,4.4938827,-273.76013,-2800.9678,-205.64862,-10.97997,10.97997,0.68610001,0.65198112,14110.995,5.2873712,4.5163317,-257.91373,-2818.5757,-296.92493,-10.76145,10.76145,0.76011002,830.60297,641.65942,188.94357,711.43524,119.16777,1614.415,475.38205,452.71582,1139.0331,0.77252239,0.22747761,0.85652858,0.14347139,1.9436663,0.57233363,570.7641,0.93036485,0.097101018,4.8651819,2.0877583,1.516041,542.53125
mol2132,O=C(NCCC=1N=CNC=1)CCC1=NC=NC1,163.5,11,0.45454547,0.83333331,6,3.3394322,7.8128328,654,15,0,31,50.613728,1.6327009,14,7,0.21875,0,32,5,7,0.21875,27,0,9.4646873,6.7675848,5.565002,2.7028887,1,232.267,17,0,0,11,0,0,0,5,1,0,0,18,11.924439,7.388905,8.3433371,3.0412414,0,0.54234898,5.1699252,80,1.4685639,1.7525566,-1.7525566,0.12628686,0.20850392,78.117142,63.971325,29.767698,17.238026,12.949531,0,0,8.701313,0,0,0,11.365152,19.249496,0.27378201,0.81857663,0.16384214,0.12783176,0.18142338,0.83615786,0.053591628,197.7955,39.589745,30.888432,43.837963,202.04372,12.949531,1.734,-1.734,1.734,-1.734,0.12745099,0.20530565,0.81857663,0.16384214,0.12783176,0.18142338,0.83615786,0.053591628,197.7955,39.589745,30.888432,43.837963,202.04372,12.949531,0.12745099,0.20530565,13.432098,7.4380164,5.0176001,9.7958565,5.3073072,3.5181646,3.0582128,34.997101,22.202898,6.3281507,5,0,0,1,8,36.297226,0,0,5.6825762,157.90504,26.348633,0,0.40048999,18.01075,10.772279,57.433277,36.879158,0,67.14212,18.439579,0,56.605217,0,6.7881699,23.862217,67.14212,18.01075,0,18.439579,56.605217,47.651436,33.57106,66.18,0.75000334,241.63347,311.03195,-1.602,4.5587363,-128.03362,-730.07483,100.64881,-10.50253,9.6259298,-5.91751,38.845287,34.209427,-2.3262811,6.531888,0.045187108,-2.0225759,-1.177392,2.1433969,1.5106074,-2.907222,8.8581696,4.361311,-128.38333,-727.94696,58.573231,-10.66134,9.6911297,-5.9356399,0.63026732,3948.2939,4.1229777,4.1872807,-113.6766,-708.71918,63.81028,-10.0964,9.81919,-6.2031398,475.45715,372.03885,103.4183,373.74185,101.71532,610.88782,170.22653,268.62054,440.66129,0.78248662,0.2175134,0.78606838,0.21393162,1.284843,0.35802704,267.84415,1.0139204,0.040966969,3.8311353,1.1826286,0.77543318,229.07812
mol2134,CC12C3CC(C(=C(c4ccccc4)c4ccccc4)C31c1ccccc1)C2(C)C,164,10,0.5,1,5,3.0492203,9.4941034,1842,55,18,57,56.987343,0.99977797,28,6,0.096774191,18,62,1,7,0.11290322,43,0,17.522062,17.522062,10.953248,10.953248,0,376.543,29,0,0,29,0,0,0,0,0,0,0,34,19.85516,19.85516,14.042695,14.042695,0,0.40518862,6.0874629,178,1.421643,1.2906095,-1.2906095,0.048319738,0.047838651,55.45002,63.980789,0,0,0,0,0,19.744011,240.06659,0,0,0,0,0,1,0.68507975,0,0,0.31492028,0,379.24142,259.81061,0,0,119.43081,0,1.294,-1.29,1.294,-1.29,0.047913447,0.048062015,1,0.68507975,0,0,0.31492028,0,379.24142,259.81061,0,0,119.43081,0,0.047913447,0.048062015,19.66782,6.7477684,2.236295,14.733758,4.9990559,1.6431975,2.5398233,69.710205,30.609797,11.939324,0,0,0,0,29,0,0,0,0,356.62103,0,0,6.93959,0,0,0,3.185575,18.378317,3.185575,0,264.64777,18.868406,99.978043,11.9449,0,0,12.007167,12.7423,0,283.51617,0,99.978043,0,0.64926946,379.24142,579.94873,10.0849,0.88989496,-177.42509,-1694.8488,216.53502,-6.3712902,6.3712902,-1.1875,357.68829,217.01799,0.0077152881,64.596176,0.39336017,-0.63097543,-34.762585,89.791908,0.30845159,22.365547,64.245636,0.13099618,-177.81119,-1631.2478,129.63713,-9.0453196,9.0453196,0.14789,0.079146512,4867.1436,3.5952556,0.84181529,-167.44351,-1673.6387,196.79202,-6.5384302,6.5384302,-1.41863,622.43311,395.3884,227.04472,622.43311,0,511.63257,292.8877,168.34366,218.74489,0.6352303,0.36476967,1,0,0.82198805,0.47055289,427.21069,0.90983319,0.26177558,2.7814298,2.5108433,1.4230911,413.85938
mol2141,O=C(CNc1cccc(NCC(=O)c2ccccc2)c1)c1ccccc1,164,16,0.5,1,8,3.7692685,9.0682869,2025,35,18,46,65.537796,1.4247346,20,8,0.16666667,18,48,2,8,0.16666667,28,0,14.313614,12.497117,8.4651966,6.8498411,0,344.414,26,0,0,22,0,0,0,2,2,0,0,28,18.192024,14.77781,12.720346,9.7491493,0,0.41210872,5.8073549,128,1.3292947,1.8876156,-1.8876156,0.093838044,0.15399289,17.816181,103.1616,17.238026,16.917038,0,0,0,36.764713,134.80394,0,0,0,27.407623,0,0.92260116,0.5619067,0.077398807,0.077398807,0.43809333,0,326.70151,198.97627,27.407623,27.407623,155.13284,0,1.887,-1.8890001,1.887,-1.8890001,0.09379968,0.15404977,0.92260116,0.5619067,0.077398807,0.077398807,0.43809333,0,326.70151,198.97627,27.407623,27.407623,155.13284,0,0.09379968,0.15404977,20.727041,11.111111,6.8429751,14.313777,7.5494833,4.5956011,4.1562161,55.859859,25.10014,10.441936,2,0,0,2,18,27.133842,0,0,11.365152,266.33502,30.316141,0,4.2761998,0,47.396725,0,36.879158,54.095581,0,0,247.00458,0,5.513495,10.49664,47.724434,0,0,6.37115,41.534996,247.00458,48.254379,0,58.200001,0.70078862,354.10913,491.46628,3.9230001,3.1973686,-179.74333,-1235.2703,24.924391,-7.8884702,7.8884702,-0.54929,93.019447,16.89916,2.6182435,62.727757,0.00050296856,-3.6961989,1.5126873,4.9378896,0.47034606,6.9414482,60.109512,3.9530981,-180.03139,-1225.8673,35.878551,-8.3079395,8.3079395,-0.56335002,1.0777688,11492.655,5.776567,4.3618598,-165.86534,-1210.5959,15.25813,-8.3185902,8.3185902,-0.56575,657.24927,367.11075,290.13849,605.2608,51.98843,692.73798,548.07159,76.972282,144.66641,0.55855638,0.44144362,0.92089999,0.079100028,1.0539958,0.83388698,385.75967,0.93945765,0.002124215,5.8806963,1.5117576,0.27103665,366.60938
mol2143,O=C(NNc1ccccc1)C1CCCCC1,164,10,0.5,1,5,3.0992393,7.6620827,496,19,6,34,47.809372,1.406158,18,4,0.11428571,6,35,1,4,0.11428571,28,0,9.4078836,7.9996357,5.9699793,5.0158553,1,218.29999,16,0,0,13,0,0,0,2,1,0,0,17,11.217332,8.8031187,7.8601732,5.9663267,0,0.56510133,5.0874629,76,1.6401441,1.2683722,-1.2683722,0.18786152,0.22572991,53.618797,21.326929,0,17.238026,12.949531,0,0,41.912434,62.868652,0,0,3.8753545,17.442276,0,0.85180616,0.54533422,0.092191525,0.14819385,0.45466581,0.05600233,196.96484,126.09872,21.317631,34.267162,105.13329,12.949531,1.271,-1.268,1.271,-1.268,0.18725413,0.22555205,0.85180616,0.54533422,0.092191525,0.14819385,0.45466581,0.05600233,196.96484,126.09872,21.317631,34.267162,105.13329,12.949531,0.18725413,0.22555205,12.456747,6.6666665,4.0767999,10.003442,5.2689695,3.1836202,3.2942393,37.884274,20.635727,6.5300727,1,0,0,2,11,13.566921,0,0,18.842079,160.29349,19.649082,0,2.71,17.888229,23.147013,23.862217,0,4.4107962,0,0,88.215919,94.342026,2.7567475,6.47824,23.862217,0,22.299025,0,20.644976,182.55795,5.2587838,0,41.130001,0.68449956,231.23199,318.91913,2.7709999,2.8441713,-114.75526,-707.88806,-6.1311898,-8.6222,8.6222,0.30926001,45.399014,11.720757,1.234569,30.144703,0.030328346,-2.1571014,-0.38274941,2.9207175,1.7004691,0.9652552,28.910135,2.5583725,-115.05183,-701.7157,3.78789,-8.7823,8.7823,0.13494,0.50864583,2837.5164,3.6053076,2.7407038,-105.61301,-690.84711,-4.7480302,-8.6005201,8.6005201,0.16366,467.08081,316.51151,150.56929,427.00424,40.076546,402.28613,190.92186,165.94221,211.36427,0.67763758,0.32236239,0.91419786,0.085802168,0.8612774,0.40875554,262.02625,0.94598144,0.0569073,3.6879468,1.2706409,0.87976897,230.76562
mol2150,Brc1cc2c3c(oc2c(Br)c1)CCC(C)(c1cc(oc31)C)c1ccc(OC)cc1,164.5,13,0.46153846,0.85714287,7,3.3671999,9.4441261,2011,58,20,49,71.888229,1.4671068,20,5,0.094339624,21,53,0,5,0.094339624,32,0,19.608332,14.455666,11.153355,7.7605247,0,516.229,29,0,2,24,0,0,0,0,3,0,0,33,20.336134,16.214813,13.902034,9.9989853,0,0.39679351,6.044394,168,1.425612,1.7452548,-1.7452548,0.085854664,0.26330853,83.022118,55.573128,33.834076,0,0,0,0,134.5569,86.882332,0,0,0,0,7.5112681,0.98128641,0.57040858,0.018713618,0.018713618,0.42959142,0,393.86856,228.9505,7.5112681,7.5112681,172.42932,0,1.744,-1.743,1.744,-1.743,0.086009175,0.2639128,0.98128641,0.57040858,0.018713618,0.018713618,0.42959142,0,393.86856,228.9505,7.5112681,7.5112681,172.42932,0,0.086009175,0.2639128,20.877869,7.8477507,3.4565377,18.495543,6.9208426,3.038131,4.4139566,64.081863,30.192141,12.119639,0,0,0,0,21,0,0,0,0,337.34006,49.803867,0,7.9335899,10.999887,0,0,0,17.268791,73.266968,0,145.65607,18.868406,163.80365,12.327,19.014692,10.999887,0,22.51222,22.15378,161.23911,0,193.94409,35.509998,0.90955865,401.37982,567.55988,7.823,2.737359,-217.3795,-1685.3594,14.63025,-8.3856802,8.3856802,-0.71280003,72.035027,14.473062,-2.6786172,49.839767,0.052576609,-2.2638912,0.86132419,7.3271527,0.23593399,-0.51886052,52.518387,2.3396995,-217.2975,-1673.8811,-18.47596,-8.5502195,8.5502195,-0.86422002,0.54226154,11921.546,4.805572,2.0012496,-205.42592,-1665.6113,-0.68216997,-8.4633703,8.4633703,-0.72350001,688.07581,375.52371,312.55212,672.84943,15.226402,654.91333,544.77832,62.971588,110.135,0.5457592,0.4542408,0.97787106,0.02212896,0.95180404,0.79174173,432.17725,1.2347668,0.14060675,3.7862787,1.9698566,1.4197624,418.07812
mol2160,O=[N+]([O-])c1ccc[nH0]c1NN,164.5,5,0.40000001,0.66666669,3,2.2482128,6.6247077,150,14,6,17,32.367455,1.9039679,6,3,0.17647059,6,17,1,3,0.17647059,10,0,5.5203247,2.7320509,2.8145778,1.2053418,1,154.129,11,0,0,5,0,0,0,4,2,0,0,11,8.2675848,3.2760208,5.2532187,1.7415817,0,0.68403846,4.4594316,50,2.4881821,1.2614136,-1.2614136,0.24447055,0.2098752,29.00082,16.824192,25.857038,11.190562,0,0,6.6995511,12.254904,0,0,0,9.5579309,44.320633,0,0.61094463,0.42473394,0.34602836,0.38905537,0.57526606,0.043027032,95.127518,66.133469,53.878563,60.578114,89.572166,6.6995511,1.26,-1.261,1.26,-1.261,0.24444444,0.21015067,0.61094463,0.42473394,0.34602836,0.38905537,0.57526606,0.043027032,95.127518,66.133469,53.878563,60.578114,89.572166,6.6995511,0.24444444,0.21015067,9.090909,4.1326532,2.2145329,6.3549809,2.7722239,1.4310889,1.6015847,18.804758,7.8152418,3.6619134,2,0,0,2,4,5.6825762,0,0,9.4210396,55.94453,51.821163,21.480953,0.27540001,32.774666,41.759373,0,50.935009,0,0,0,52.500725,0,5.0846677,3.8701501,7.0856161,16.78553,50.935009,0,55.747562,52.500725,0,0,96.760002,0.88659966,155.70563,173.84283,-0.221,5.1215596,-94.838531,-426.62802,60.58696,-9.6266098,9.6266098,-1.24909,43.662773,9.1384315,1.2942147,27.301561,0.0013465541,-5.1071959,0.83580625,1.8650683,2.3651092,4.5205593,26.007347,5.4824853,-95.066902,-425.47525,69.55085,-10.08362,10.08362,-1.29773,1.1863097,774.06549,2.241025,4.7023649,-83.134583,-409.80496,45.401569,-9.3125401,9.3125401,-1.3310699,311.6564,188.2485,123.40791,199.23735,112.41906,237.19312,155.61737,64.840607,81.575752,0.60402578,0.39597422,0.63928527,0.36071473,0.76107246,0.49932349,155.74376,1.1900418,0.014719184,1.9237942,1.6374196,0.23339979,129.51562
mol2161,N(Nc1ccccc1)=CC(=NNc1ccccc1)c1cccc(c1)C(=NNc1ccccc1)C=NNc1ccccc1,164.5,18,0.5,1,9,3.9724252,10.532874,6793,57,30,72,100.05415,1.3896409,30,12,0.15789473,30,76,4,16,0.21052632,42,0,22.799961,19.011106,13.39949,10.541451,0,550.66998,42,0,0,34,0,0,0,8,0,0,0,46,28.660433,23.003578,20.831633,15.382143,0,0.29547828,6.523562,208,1.1601986,2.7929513,-2.7929513,0.055445477,0.072199121,31.215284,144.39186,13.399102,34.476051,0,0,0,110.29414,183.82356,0,34.343498,18.842079,0,0,0.96698922,0.60846537,0.033010785,0.033010785,0.3915346,0,551.94348,347.30328,18.842079,18.842079,223.4823,0,2.793,-2.79,2.793,-2.79,0.055495884,0.072401434,0.96698922,0.60846537,0.033010785,0.033010785,0.3915346,0,551.94348,347.30328,18.842079,18.842079,223.4823,0,0.055495884,0.072401434,33.365784,19.500595,12.037037,22.474995,12.998383,7.9649959,6.9556804,88.643791,35.436211,16.758257,4,0,0,4,28,37.684158,0,0,37.684158,424.41995,40.197308,0,7.5148001,0,77.066406,34.428715,0,6.37115,66.652031,0,423.43643,0,11.02699,17.67588,0,66.652031,0,6.37115,82.579903,423.43643,5.513495,34.428715,97.559998,0.70042861,570.78558,786.19006,9.2989998,3.6496708,-278.14432,-2648.0579,314.74265,-8.2277498,8.2277498,-0.30068001,155.21962,26.862709,2.7135372,96.689438,0.16199955,-3.6870356,0.83029997,6.8360515,2.5849247,23.83913,93.975899,1.5326911,-278.45364,-2636.3203,285.08322,-8.5589104,8.5589104,-0.61501002,0.62007803,16713.342,5.5091672,3.8858263,-250.68614,-2595.5181,297.15869,-8.3952198,8.3952198,-0.53689998,919.06342,527.64441,391.41904,918.59283,0.47059169,1473.7108,1092.0592,136.22534,381.65164,0.57411098,0.42588905,0.99948794,0.00051203393,1.6034919,1.1882304,615.65607,0.99488705,0.096189074,4.6371045,3.3645005,1.4381685,553.5
mol2164,S(N)CC1=Cc2ccccc2OC1=N,165,8,0.5,1,4,2.6791985,7.3102765,295,20,6,24,41.600536,1.7333558,10,3,0.12,6,25,2,4,0.16,17,0,8.3042011,5.5938582,5.2396345,3.0082538,1,206.269,14,0,0,10,0,0,0,2,1,0,1,15,9.9662552,6.5520415,6.8088617,4.2079082,0,0.61744827,4.9068904,70,1.9436377,1.1705192,-1.1705192,0.16131139,0.2481508,23.625227,29.78545,17.238026,21.568544,0,0,0,24.509808,60.118137,0,0,0,23.74431,0,0.88162738,0.54026884,0.11837265,0.11837265,0.45973116,0,176.8452,108.37226,23.74431,23.74431,92.217247,0,1.17,-1.17,1.17,-1.17,0.16153847,0.24786325,0.88162738,0.54026884,0.11837265,0.11837265,0.45973116,0,176.8452,108.37226,23.74431,23.74431,92.217247,0,0.16153847,0.24786325,10.515555,4.6799998,2.3431952,8.2997494,3.6203835,1.7849011,2.1463056,30.16993,14.46807,5.7845912,2,0,0,2,9,0,0,0,0,124.59753,23.911806,37.877609,1.81857,42.291321,4.8146005,0,17.233564,3.185575,3.185575,0,102.24471,17.643185,37.224445,5.9420099,0,10.999887,31.671967,11.614578,31.291433,70.572739,39.691349,31.981016,59.099998,0.78758049,200.58951,261.90213,1.951,4.0363011,-101.69937,-550.73096,34.120892,-8.63167,8.63167,-0.72960001,39.269348,12.782312,-0.92171675,25.118994,0.012045024,-6.2692351,0.46567124,1.7593855,0.19806004,-0.8690607,26.04071,3.9140513,-103.38862,-549.64569,19.30512,-8.9075203,8.9075203,-0.91564,0.70249665,1856.5579,3.0001106,3.8909702,-92.889221,-532.87659,21.52663,-8.8548803,8.8548803,-0.96551001,400.62787,224.63341,175.99446,346.30276,54.325089,262.82108,205.91351,48.638939,56.907562,0.5607034,0.4392966,0.86440015,0.13559988,0.65602297,0.51397705,217.39143,1.0605942,0.025672756,3.1049578,1.393479,0.49749869,194.48438
mol2167,O=C(OC1(CCC2(C)C(CCC3C4CCCC4(C)CCC32)C1)C(=O)C)C,165,11,0.45454547,0.83333331,6,3.256223,9.1186209,1510,53,0,62,74.246056,1.197517,36,7,0.10769231,0,65,2,7,0.10769231,63,0,17.105213,15.880469,10.908197,10.091701,1,360.53799,26,0,0,23,0,0,0,0,3,0,0,29,18.742277,16.03517,12.201578,10.285076,0,0.42228913,5.8579812,152,1.5711608,1.5852945,-1.5852945,0.16397232,0.18993689,172.30157,0,0,8.458519,0,14.708499,0,97.059494,46.196667,0,0,0,27.133842,2.503756,0.87961286,0.46935785,0.080457725,0.12038716,0.53064215,0.039929431,324.01627,172.89377,29.637598,44.346096,195.4686,14.708499,1.591,-1.5829999,1.591,-1.5829999,0.16341923,0.1901453,0.87961286,0.46935785,0.080457725,0.12038716,0.53064215,0.039929431,324.01627,172.89377,29.637598,44.346096,195.4686,14.708499,0.16341923,0.1901453,19.322235,6.5187869,2.9512141,17.981146,6.0481954,2.732311,4.1828265,66.890549,43.18745,10.293648,2,0,0,0,21,27.133842,0,0,0,284.55292,25.670774,0,5.3101001,0,13.433075,58.724319,0,17.643185,0,0,0,188.68405,133.30406,10.1522,58.724319,0,17.643185,0,0,188.68405,13.433075,133.30406,43.369999,0.67617542,368.36237,533.2019,5.585,3.9344485,-190.98137,-1740.7679,-167.57446,-10.00012,10.00012,0.80098999,101.33997,25.763571,-3.2992337,47.170357,0.11077115,-0.85266787,0.44726875,11.065758,0.3332006,16.782238,50.469593,3.517446,-191.57651,-1709.2673,-106.13638,-10.5065,10.5065,0.62208998,0.71311682,5633.1851,3.9527695,3.9156003,-180.54889,-1716.5664,-158.20473,-10.22097,10.22097,0.71284002,596.71912,455.13794,141.58116,545.64294,51.076172,724.12445,224.12297,313.55676,500.00146,0.762734,0.237266,0.91440499,0.085595004,1.2135098,0.37559208,398.85535,0.94745964,0.14518082,3.7218633,1.4567442,1.4181267,380.53125
mol2170,s1c2sc(c(N)c2c(N)c1C(=O)Oc1ccccc1)C(=O)Oc1ccccc1,165,16,0.5,1,8,3.7002652,9.2919378,2227,44,20,42,74.735802,1.7794238,14,8,0.17777778,21,45,2,8,0.17777778,22,0,16.010687,10.773502,9.8229523,5.5713673,0,410.474,28,0,0,20,0,0,0,2,4,0,2,31,19.672998,12.84457,13.541714,7.9663267,0,0.39893496,5.9541965,150,1.3073813,2.2787244,-2.2787244,0.12701418,0.13247904,21.768305,59.5709,34.476051,39.521236,0,29.416998,0,51.228157,73.529427,6.1606631,0,0,32.141354,13.302238,0.79269618,0.48838091,0.12584233,0.20730384,0.51161909,0.081461504,286.25473,176.36183,45.443592,74.860588,184.75349,29.416998,2.276,-2.279,2.276,-2.279,0.12697715,0.13251425,0.79269618,0.48838091,0.12584233,0.20730384,0.51161909,0.081461504,286.25473,176.36183,45.443592,74.860588,184.75349,29.416998,0.12697715,0.13251425,21.240376,9.4276857,4.6944447,16.43326,7.220016,3.5691321,4.237443,55.743103,24.292898,11.106979,2,0,0,2,16,27.133842,0,0,35.484978,214.34459,64.740654,0,4.5655999,87.794151,15.490929,0,0,50.441235,0,0,179.00481,0,78.555725,11.13278,47.724434,21.999775,0,13.203659,8.0864592,242.22621,15.490929,62.555374,104.64,0.83502847,361.11533,491.56888,4.4499998,0.23981659,-209.72461,-1464.4341,-48.541939,-7.9373598,7.9373598,-0.91659999,79.291672,25.124392,-4.4388509,39.612698,0.067640923,-0.14425802,-3.3926947,7.2624712,0.86446899,10.617167,44.051548,0.71168393,-213.06764,-1454.8079,-55.56884,-8.9428701,8.9428701,-1.24332,0.63949782,10705.699,5.1069865,2.0537946,-193.15259,-1429.8328,-31.346149,-8.52771,8.52771,-1.3972,658.73883,419.73746,239.00137,581.06665,77.672165,955.32245,544.68414,180.73608,410.63831,0.63718343,0.3628166,0.88208961,0.11791041,1.4502294,0.826859,392.73718,1.1300527,0.034187011,5.6953349,1.3663077,1.0530521,363.23438
mol2173,O(C)C=1N=C2C=C(NC)CC=C2C=1,165,8,0.5,1,4,2.6427145,7.0788779,243,17,0,24,36.766071,1.5319196,11,4,0.16,0,25,4,4,0.16,21,0,7.6648631,6.309401,4.12497,2.3153841,0,175.211,13,0,0,10,0,0,0,2,1,0,0,14,9.2591486,7.1378284,6.33003,3.2828231,0,0.64772749,4.8073549,66,1.9220649,0.95045757,-0.95045757,0.17756854,0.34874058,63.222195,32.291866,8.6190128,12.949531,0,0,0,47.748497,12.254904,0,0,5.6825762,0.13689101,2.503756,0.95510888,0.36851791,0.044891093,0.044891093,0.63148206,0,177.08601,68.326622,8.3232231,8.3232231,117.08261,0,0.95099998,-0.949,0.95099998,-0.949,0.17770767,0.3487882,0.95510888,0.36851791,0.044891093,0.044891093,0.63148206,0,177.08601,68.326622,8.3232231,8.3232231,117.08261,0,0.17770767,0.3487882,9.5510206,4.0221605,1.92,7.0032659,2.8647032,1.3338875,1.5432522,27.936724,15.921277,5.0520005,1,0,0,1,7,5.6825762,0,0,5.6825762,135.00041,28.85239,0,1.1763901,18.01075,2.7567475,10.999887,0,0,95.823509,18.868406,52.929554,0,0,5.2052698,10.999887,16.78553,18.01075,10.756924,18.868406,52.929554,2.7567475,68.281059,33.619999,0.71183431,185.40923,246.14015,1.002,4.8111916,-93.800896,-491.22556,61.51263,-8.6540403,7.58955,-4.7496901,102.03142,43.522144,-0.26997271,13.430814,2.173043,-6.0734754,-5.9437556,29.976969,59.615578,18.872202,13.700787,3.3527942,-94.025696,-489.23962,46.714031,-8.2840595,8.4276304,-5.4207702,0.72932923,1524.0424,2.9492924,4.3717732,-85.438576,-478.05341,40.342152,-8.7147703,7.8596802,-5.0492301,389.80884,275.78171,114.02711,356.76764,33.041203,262.26843,108.21172,161.75462,154.0567,0.70747942,0.29252058,0.91523743,0.084762581,0.67281294,0.27760202,208.02106,0.95474702,0.013900295,3.3650672,1.1610645,0.39673978,183.51562
mol2176,O=C1c2ccc(OC)cc2CC21CCC(O)(CC2)c1ccc(cc1)C(C)(C)C,165.5,15,0.46666667,0.875,8,3.6256304,9.2898245,2128,52,12,58,71.704887,1.2362912,30,8,0.13114753,12,61,1,8,0.13114753,48,0,17.340696,16.076986,10.220825,9.1807213,0,378.51199,28,0,0,25,0,0,0,0,3,0,0,31,20.15649,17.449383,13.167399,10.974693,0,0.39893496,5.9541965,160,1.3685396,1.7558918,-1.7558918,0.11994816,0.218667,108.24853,51.112381,0,8.458519,10.324173,0,0,86.896896,105.26265,0,0,0,13.566921,10.271297,0.91332453,0.54802102,0.060481388,0.086675473,0.45197895,0.026194086,359.97897,215.99776,23.838217,34.162392,178.1436,10.324173,1.761,-1.758,1.761,-1.758,0.11981829,0.21843003,0.91332453,0.54802102,0.060481388,0.086675473,0.45197895,0.026194086,359.97897,215.99776,23.838217,34.162392,178.1436,10.324173,0.11981829,0.21843003,21.240376,7.6018324,3.8797061,17.19146,6.101655,3.0956368,3.7462983,66.40979,35.670212,11.126254,2,0,0,1,23,13.566921,0,0,0,322.41986,19.420795,13.566921,5.4911699,36.385113,5.6876111,0,0,36.604515,54.252274,0,123.50229,75.473625,105.22147,11.10853,23.862217,36.385113,0,17.985727,0,217.84431,5.6876111,135.36191,46.529999,0.6832428,394.14136,553.99341,5.5159998,1.7711476,-198.41893,-1632.1552,-98.87085,-9.25348,9.25348,-0.2388,99.240707,18.971201,-1.8361123,59.870049,0.015641676,-0.2013572,0.69339246,9.398715,0.13515444,10.29171,61.706158,2.1632466,-198.91866,-1613.9819,-71.227562,-9.1547604,9.1547604,-0.43629,0.21538983,9554.9482,5.0242858,1.5328134,-186.73415,-1607.99,-102.42226,-9.3166399,9.3166399,-0.30853999,672.7381,473.8642,198.87393,613.74481,58.993328,834.47485,349.62036,274.99026,484.85449,0.70438135,0.29561862,0.91230863,0.087691374,1.2404156,0.51969755,424.49777,0.95753855,0.042908538,5.1850295,1.5106785,1.0740466,395.29688
mol2178,BrC=1N(OC(=O)C=1c1ccccc1)c1ccccc1,165.5,10,0.5,1,5,3.0204067,8.2053576,683,29,12,29,47.058807,1.6227175,10,2,0.064516127,12,31,2,2,0.064516127,17,0,11.501174,8.2735023,6.5913839,4.5713673,1,316.15399,19,0,1,15,0,0,0,1,2,0,0,21,13.242276,9.957819,9.2708569,6.6329932,0,0.51875818,5.3923173,100,1.6611158,1.1755053,-1.1755053,0.26702535,0.21910365,0,51.561951,6.7432194,0,0,0,14.708499,70.343193,98.03923,0,0,5.9023595,13.566921,0,0.86898309,0.72010976,0.074633442,0.13101692,0.27989024,0.056383487,226.68759,187.85172,19.46928,34.17778,73.013672,14.708499,1.175,-1.176,1.175,-1.176,0.26723406,0.21938775,0.86898309,0.72010976,0.074633442,0.13101692,0.27989024,0.056383487,226.68759,187.85172,19.46928,34.17778,73.013672,14.708499,0.26723406,0.21938775,13.959184,6.1854935,2.8800001,10.459322,4.5539966,2.0913892,2.5069325,38.82193,15.75607,7.722856,1,0,0,0,13,13.566921,0,0,0,206.12688,34.053631,0,3.7284999,5.7386465,7.7454643,35.080978,0,3.185575,2.626277,0,179.61742,0,48.710842,7.7301998,35.080978,0,5.7386465,5.811852,5.9423227,176.43184,7.7454643,45.954094,29.540001,0.89073992,260.86539,354.93414,5.099,4.5130553,-141.142,-836.24817,75.552101,-8.7240601,8.7240601,-0.89920998,64.006355,15.645238,1.0251501,34.712921,0.092062272,-1.7768016,0.29705563,3.0448766,0.043020908,10.214199,33.687771,4.697948,-141.12933,-834.32275,46.179871,-8.9456301,8.9456301,-0.66105998,0.53543031,3371.9768,3.2658253,4.6788507,-131.42212,-818.6286,53.513451,-8.6855497,8.6855497,-1.18478,487.72076,223.03705,264.68372,427.27701,60.443764,262.06854,311.26807,41.646683,49.199535,0.45730478,0.54269522,0.87606889,0.12393109,0.53733313,0.63820958,280.97241,1.2126247,0.026031325,3.7731781,1.4372033,0.60877311,260.71875
mol2181,Clc1cccc(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)c1,165.5,11,0.45454547,0.83333331,6,3.3057525,8.6156197,1107,33,15,34,54.344547,1.598369,12,5,0.1388889,16,36,1,6,0.16666667,18,1,12.54155,9.1188021,6.9781256,4.1487174,0,309.75998,22,0,0,16,1,0,0,5,0,0,0,24,15.526733,10.828063,10.685872,6.0244045,0,0.46637034,5.5849624,114,1.5298294,1.5423596,-1.5423596,0.12755764,0.21063668,47.254147,47.52219,20.299505,26.509127,0,0,0,61.274521,66.346657,0,31.038883,5.6825762,0,0,0.98142511,0.53719455,0.018574905,0.018574905,0.46280548,0,300.24503,164.34264,5.6825762,5.6825762,141.58496,0,1.545,-1.5420001,1.545,-1.5420001,0.12750809,0.21076524,0.98142511,0.53719455,0.018574905,0.018574905,0.46280548,0,300.24503,164.34264,5.6825762,5.6825762,141.58496,0,0.12750809,0.21076524,16.84375,7.7134986,3.9256198,11.858095,5.3314066,2.6772456,2.8736513,43.841515,18.158484,8.6481514,3,0,0,1,12,32.846104,0,0,9.4210396,214.76862,37.988766,0,3.9519839,0,39.329597,0,47.661102,2.3279202,16.663008,0,148.93436,0,74.802582,8.8559704,0,66.406982,0,18.929667,28.433857,141.14548,2.7567475,72.04583,66,0.78044242,305.92761,396.90308,3.654,2.4613316,-156.88191,-996.94305,177.35625,-8.5411596,8.5411596,-0.89137,63.818226,12.639521,4.4381237,44.126453,0.0041675828,-3.5318387,0.18526083,3.1844957,0.42649418,3.6783278,39.688332,3.2228575,-156.20476,-994.17487,140.50877,-8.7807503,8.7807503,-0.98232001,0.31525621,5322.9312,4.1453648,2.3447809,-138.9762,-967.97009,147.19016,-8.7090797,8.7090797,-1.08525,547.21893,276.66245,270.55652,535.91278,11.306203,427.44348,417.19815,6.1059203,10.245317,0.50557905,0.49442095,0.97933882,0.020661205,0.78111964,0.76239711,318.59451,1.0549511,0.004249739,4.0179825,1.9579415,0.26193234,293.625
mol2186,[S+2]([O-])([O-])(OC1CCC2(C)C(CCC3C4CC(=O)CC4(C)CCC32)C1)c1ccc(C)cc1,165.5,16,0.5,1,8,3.6854274,9.5904045,2727,60,6,67,90.099243,1.3447648,36,6,0.084507041,6,71,1,6,0.084507041,64,0,19.917852,17.060114,13.531763,10.979565,0,444.63599,31,0,0,26,0,0,0,0,4,0,1,35,22.018297,17.81119,14.605758,11.97793,0,0.37643659,6.129283,182,1.2430484,1.8304489,-1.8304489,0.16249149,0.16246374,183.30972,17.061544,19.971302,0,0,4.1846013,0,106.37522,37.495354,0,0,32.016521,18.512018,0,0.86939675,0.46404135,0.1206144,0.13060327,0.53595865,0.0099888723,364.21313,194.39911,50.528542,54.713142,224.52716,4.1846013,1.835,-1.8279999,1.835,-1.8279999,0.16185287,0.16247265,0.86939675,0.46404135,0.1206144,0.13060327,0.53595865,0.0099888723,364.21313,194.39911,50.528542,54.713142,224.52716,4.1846013,0.16185287,0.16247265,22.775511,8.0452805,3.9669421,21.493565,7.5773048,3.7307498,5.2536545,75.872551,48.705452,12.312477,4,0,0,0,25,50.528542,0,0,0,317.4216,19.971302,0,5.6807199,0,53.859299,47.459427,0,20.82876,1.5507339,0,70.572739,169.81564,99.978043,11.99718,80.579315,0,19.193918,9.6542244,0,240.38838,5.6876111,108.5612,60.439999,0.7263571,418.92627,612.1452,5.6020002,6.2836676,-229.92805,-2086.1926,-171.85851,-10.28634,10.28634,-0.76533002,97.658966,23.820045,-4.9698124,54.204647,0.01722472,-8.1094828,0.36076406,10.112829,0.53545928,9.1434574,59.174461,6.8330417,-231.78041,-2057.8069,31.06303,-10.31223,10.31223,-1.6278501,1.7701659,11435.406,5.0713491,6.1697431,-216.72786,-2051.5383,-166.50369,-10.30878,10.30878,-0.67234999,696.11975,484.83069,211.28903,593.2019,102.91785,889.66431,386.23636,273.54166,503.42798,0.69647604,0.30352399,0.85215497,0.14784503,1.2780335,0.55484188,462.98831,1.0202826,0.090410694,4.7495513,1.5496817,1.4281126,435.79688
mol2187,OC1CCC2C3CCC4CCCCC4(C)C3CCC21C,165.8,9,0.44444445,0.80000001,5,2.830241,8.3768663,689,42,0,52,55.712242,1.0713893,32,3,0.054545455,0,55,0,3,0.054545455,55,0,13.405033,12.957819,9.2361622,8.9779634,0,276.46399,20,0,0,19,0,0,0,0,1,0,0,23,13.957819,12.957819,9.5553141,8.9779634,0,0.51481563,5.523562,120,1.6442449,1.1360315,-1.1360315,0.18467802,0.34439069,127.96158,9.1703148,0,0,10.324173,0,0,69.610504,54.89798,0,0,0,0,7.7675405,0.93532485,0.47286683,0.027767783,0.064675145,0.52713317,0.03690736,261.64038,132.27603,7.7675405,18.091713,147.45607,10.324173,1.143,-1.135,1.143,-1.135,0.18372704,0.34449339,0.93532485,0.47286683,0.027767783,0.064675145,0.52713317,0.03690736,261.64038,132.27603,7.7675405,18.091713,147.45607,10.324173,0.18372704,0.34449339,13.648394,4.4967132,1.7563776,13.648394,4.4967132,1.7563776,3.0686452,55.579376,34.982624,8.229351,1,0,0,1,19,0,0,0,0,234.19452,0,13.566921,4.7800999,25.385227,0,6.4686494,0,17.643185,0,0,0,188.68405,66.652031,8.2350798,0,25.385227,17.643185,6.4686494,0,188.68405,0,66.652031,20.23,0.64146513,279.73209,430.98834,5.2490001,1.4016583,-138.6266,-1190.0573,-111.84769,-10.1724,10.1724,3.30844,79.383911,14.171542,-0.038483474,40.717876,0,-1.5093172,0.28487179,9.3421717,0.036193755,14.867447,40.756359,1.2693707,-139.05278,-1167.6786,-59.555012,-11.03326,11.03326,2.8675101,0.33666852,2933.7939,3.2575831,1.3599393,-131.86653,-1172.0676,-96.557899,-10.42695,10.42695,3.1059501,494.82104,404.66187,90.159187,457.04962,37.771435,462.5285,102.33068,314.50269,360.19785,0.81779438,0.18220565,0.92366648,0.07633353,0.93473893,0.20680341,320.00223,0.89647341,0.15959856,3.0020461,1.5645894,1.1993111,308.39062
mol2194,O=C1NN(c2ccccc2)C(=O)C1=C(C)C,166,8,0.5,1,4,2.7690651,7.7127905,419,24,6,28,44.566837,1.5916728,12,3,0.10344828,6,29,3,4,0.13793103,20,0,9.1504612,7.3867512,4.9897523,3.6606836,1,216.23999,16,0,0,12,0,0,0,2,2,0,0,17,11.706742,8.4222851,7.6090608,4.9711971,0,0.56510133,5.0874629,82,2.0250132,1.3997489,-1.3997489,0.20191824,0.18978402,25.592316,28.026482,2.2085397,8.6190128,0,25.899061,0,62.005161,38.973251,0,0,0,31.009195,0,0.74404049,0.59364825,0.13947184,0.25595954,0.40635175,0.1164877,165.42476,131.98761,31.009195,56.908257,90.345413,25.899061,1.398,-1.4,1.398,-1.4,0.20243205,0.19,0.74404049,0.59364825,0.13947184,0.25595954,0.40635175,0.1164877,165.42476,131.98761,31.009195,56.908257,90.345413,25.899061,0.20243205,0.19,12.456747,5.1041665,2.4882812,8.8688946,3.543406,1.6947877,1.964131,32.925514,16.354485,6.081131,2,0,0,1,9,27.133842,0,0,9.4210396,142.27646,32.598614,0,1.4008,20.89002,10.517568,47.724434,0,0,6.37115,0,88.215919,0,69.408775,6.0444698,47.724434,0,20.89002,6.37115,2.7567475,88.215919,10.517568,66.652031,49.41,0.74211645,222.33302,291.38284,1.303,1.6385808,-119.41407,-688.78418,19.94471,-8.6550102,8.6550102,-0.85440999,52.994682,20.469076,1.1859388,30.643513,0.0002256724,-4.205471,0.88811535,2.9127524,0.71665132,-1.9189984,29.457575,1.1178144,-119.73083,-686.33203,-4.4428601,-8.8190498,8.8190498,-1.02731,0.16394021,2053.3474,3.0815074,0.40692753,-109.14722,-671.27112,-10.33247,-8.6147003,8.6147003,-0.81103998,423.11832,240.82295,182.29536,343.73557,79.382759,336.67047,255.21352,58.527584,81.45697,0.56916219,0.43083781,0.81238639,0.18761362,0.79568875,0.6031729,233.91827,1.0210536,0.010155244,3.3234513,1.5436895,0.33491492,211.78125
mol2196,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,166,13,0.46153846,0.85714287,7,3.4532185,9.6537209,2536,53,23,45,78.21315,1.73807,14,6,0.125,23,48,2,6,0.125,23,0,16.651566,12.082904,10.520663,6.8927345,0,434.42798,31,0,0,22,0,0,0,2,6,0,1,34,22.009861,14.518297,14.891884,9.9326534,0,0.36875206,6.0874629,166,1.5412951,2.7520828,-2.7520828,0.12254055,0.16940534,53.436695,63.743439,0,0,8.458519,26.042223,4.1846013,24.509808,115.43729,0,0,0,47.497971,37.918884,0.67446846,0.59115046,0.22405629,0.32553151,0.40884954,0.10147523,257.12723,225.36395,85.416855,124.1022,155.86548,38.685345,2.7520001,-2.7509999,2.7520001,-2.7509999,0.12245639,0.16939294,0.67446846,0.59115046,0.22405629,0.32553151,0.40884954,0.10147523,257.12723,225.36395,85.416855,124.1022,155.86548,38.685345,0.12245639,0.16939294,24.134949,10.508121,5.2394743,17.253458,7.4213557,3.667551,4.1304531,57.967102,25.910898,11.425847,4,0,0,0,19,56.468704,0,0,0,238.13324,76.662346,0,4.3136001,0,80.541512,6.8792672,50.935009,29.804539,12.835588,0,255.63898,0,2.7567475,11.03617,88.853638,19.596598,54.036476,5.9423227,11.391144,247.00458,5.6876111,6.8792672,123.06,0.83561361,381.22943,519.89099,4.3330002,7.9743896,-239.85559,-1825.9946,52.156712,-10.15971,10.15971,-1.7140599,74.644699,13.428294,-5.7272811,50.033463,0.058898922,-18.992804,0.22523372,5.2754426,2.847549,5.6233692,55.760742,9.320405,-241.62093,-1804.2705,160.70805,-9.9141998,9.9141998,-1.83479,2.5634251,8219.791,4.349822,7.9008484,-220.56366,-1777.7478,30.49774,-10.17401,10.17401,-1.7125601,656.52032,328.90512,327.61517,484.58264,171.93765,905.14691,901.26935,1.2899472,3.8775499,0.5009824,0.4990176,0.73810762,0.26189235,1.3787036,1.3727974,406.91794,1.1596342,0.10507718,3.8049798,2.4278157,1.2334074,374.625
mol2197,O.OC1=C2C=CC=CC2=NC1c1[nH0]cccc1,166,8,1,0,0,2.7729602,7.7047305,415,24,6,28,44.446472,1.5873741,11,2,0.068965517,6,29,4,2,0.068965517,19,0,8.9604425,7.1188021,5.0186515,3.8660254,0,227.243,17,0,0,13,0,0,0,2,2,0,0,18,10.957819,8.5436058,7.8601732,5.5580783,0,0.54234898,5.1699252,86,5.0291419e-08,1.6350172,-1.6350172,0.13273562,0.25104719,18.954454,55.980709,0,6.6995511,30.972517,0,0,36.764713,49.019615,0,0,0,11.365152,20.798864,0.7261548,0.51158315,0.13950656,0.2738452,0.48841688,0.13433862,167.41904,117.94834,32.164017,63.136536,112.60723,30.972517,1.6339999,-1.635,1.6339999,-1.635,0.13280293,0.25076452,0.7261548,0.51158315,0.13950656,0.2738452,0.48841688,0.13433862,167.41904,117.94834,32.164017,63.136536,112.60723,30.972517,0.13280293,0.25076452,13.432098,5.7600002,2.5599999,9.0171566,3.7600737,1.6339871,1.9944218,34.018723,12.749277,6.5274596,4,0,0,2,10,11.365152,0,0,0,139.86707,21.857622,38.197006,1.52969,39.770565,19.542276,0,29.367195,2.7567475,25.214533,0,140.71664,0,0,6.55656,0,33.57106,29.367195,50.956314,0,140.71664,2.7567475,0,45.48,0.74497861,230.55557,305.03293,1.77,2.1212847,-124.35627,-693.42163,32.34602,-9.1233301,8.1672497,-4.9847698,47.96624,15.411193,3.1745563,27.839155,0.011392711,-4.9894495,-1.1365459,2.5696259,2.0359378,3.2714176,24.6646,1.5532019,-124.66041,-686.32239,-5.6540799,-8.89604,8.1037598,-4.9180498,0.40773228,2696.502,3.4447293,1.6719551,-113.58253,-672.65247,13.34245,-9.1613703,8.2128201,-5.0588102,466.38901,288.41742,177.9716,315.21262,151.17639,471.27405,290.98358,110.44582,180.2905,0.61840522,0.38159475,0.67585772,0.32414228,1.0104742,0.62390745,261.70474,1.039865,0.061368342,3.7171001,1.2656956,0.92082363,218.53125
mol2198,FC(F)(F)C(C(=O)Nc1ccccc1)C(F)(F)F,166,8,0.5,1,4,2.8834107,8.062602,596,25,6,25,47.715866,1.9086345,7,5,0.2,6,25,1,5,0.2,18,0,8.6401367,5.4641018,4.6147265,2.7767091,0,271.16,18,0,0,10,0,6,0,1,1,0,0,18,13.974691,6.2675848,8.121027,3.7271802,0,0.50325835,5.1699252,90,2.6823213,1.8723918,-1.8723918,0.21875854,0.17379455,6.6995511,25.592316,0,8.6190128,12.949531,0,18.091003,24.509808,36.764713,0,71.451813,0,13.566921,0.13689101,0.79510933,0.6705243,0.062751688,0.20489068,0.3294757,0.14213899,173.63721,146.43015,13.703812,44.744347,71.951416,31.040535,1.875,-1.875,1.875,-1.875,0.21866667,0.17333333,0.79510933,0.6705243,0.062751688,0.20489068,0.3294757,0.14213899,173.63721,146.43015,13.703812,44.744347,71.951416,31.040535,0.21866667,0.17333333,16.055555,5.9698215,4.8979592,12.391205,4.5312996,3.6720905,3.1193478,27.511551,16.488449,5.1146216,1,0,0,1,14,13.566921,0,0,5.6825762,170.79382,19.649082,0,3.3659,0,38.788567,23.862217,0,4.4107962,0,0,88.215919,0,92.517426,5.0671701,23.862217,89.760681,19.929829,0,20.767498,88.215919,5.2587838,0,29.1,1.031395,218.38156,262.90607,2.5415201,4.2421007,-208.84944,-1040.7355,-315.78381,-9.2733002,9.2733002,-0.37062001,32.032028,5.913229,-9.5093908,15.711287,0.028439779,-6.7393045,0.17962591,1.6025304,1.164242,8.5969152,25.220678,4.6487861,-207.44972,-1031.4475,-292.73792,-9.4651299,9.4651299,-0.45589,0.73549086,2635.6001,3.1176472,4.492415,-190.46411,-995.0661,-323.52051,-9.30194,9.30194,-0.54286999,408.29926,138.98497,269.31427,377.703,30.596264,260.59683,504.96429,130.3293,244.36745,0.34039977,0.6596002,0.92506415,0.074935876,0.63824958,1.2367504,224.50478,1.3882281,0.047731727,2.9723032,1.3485649,0.64937663,195.32812
mol2201,O=C(Nc1ccccc1CCc1ccccc1)c1ccccc1,166,13,0.46153846,0.85714287,7,3.449861,8.7422552,1316,31,18,42,53.528042,1.2744772,19,6,0.13636364,18,44,1,6,0.13636364,25,0,12.905366,11.997117,7.8099484,7.1058245,0,301.38901,23,0,0,21,0,0,0,1,1,0,0,25,15.907567,14.200459,11.3265,9.9326534,0,0.45137304,5.643856,114,1.4527429,1.5055841,-1.5055841,0.17025062,0.2138063,25.969635,59.715405,0,8.6190128,0,12.949531,0,58.584419,134.80394,0,0,0,13.566921,0.13689101,0.91521013,0.65880376,0.043594711,0.084789895,0.34119621,0.041195184,287.69241,207.09218,13.703812,26.653343,107.25359,12.949531,1.5089999,-1.508,1.5089999,-1.508,0.16964878,0.21352786,0.91521013,0.65880376,0.043594711,0.084789895,0.34119621,0.041195184,287.69241,207.09218,13.703812,26.653343,107.25359,12.949531,0.16964878,0.21352786,17.811199,9.4746094,5.5,12.209798,6.3731003,3.6465721,3.3832288,51.531067,22.388933,9.5494108,1,0,0,1,19,13.566921,0,0,5.6825762,259.56152,19.649082,0,4.72404,0,23.269535,0,0,33.418941,37.736813,0,247.00458,0,2.7567475,9.4687204,23.862217,0,0,9.5567245,20.767498,284.74139,5.2587838,0,29.1,0.67039216,314.34576,449.57117,4.993,3.4748528,-150.76495,-1085.0869,33.872162,-8.6964197,8.6964197,-0.324,69.474556,5.4288602,-0.7833671,53.487522,0.029936675,-2.6052032,1.068118,5.3899112,0.31382373,4.0702076,54.270889,3.2825956,-150.96391,-1073.5333,43.25563,-8.6407099,8.6407099,-0.39401999,0.46580112,4618.2661,3.9144952,3.3879411,-140.31903,-1066.1417,31.45188,-8.6577902,8.6577902,-0.43748,576.62531,313.53369,263.09164,545.78412,30.841173,473.12234,396.74219,50.442055,76.38015,0.54373902,0.45626098,0.94651437,0.053485639,0.82050216,0.68804157,348.37503,0.9563635,0.057194524,3.1048908,2.7233748,0.74254638,315.14062
mol2203,S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1OC)c1ccc(OC)cc1,166,13,0.46153846,0.85714287,7,3.4289811,8.858285,1383,38,17,40,69.390259,1.7347564,16,6,0.13953489,17,43,0,6,0.13953489,26,0,14.079035,10.196153,8.3383255,4.1873927,0,340.40698,24,0,0,17,0,0,0,4,2,0,1,27,16.518297,11.698306,11.796356,5.9494896,0,0.44886449,5.7548876,130,1.368929,1.8055165,-1.8055165,0.11534738,0.19269386,54.412395,80.897827,13.741035,11.190562,13.166624,0,0,61.274521,56.52533,18.842079,0,3.8753545,0,5.0075121,0.93086487,0.45628607,0.027851807,0.069135129,0.54371393,0.041283324,296.88376,145.5248,8.8828669,22.049492,173.40845,13.166624,1.806,-1.806,1.806,-1.806,0.11517165,0.19269103,0.93086487,0.45628607,0.027851807,0.069135129,0.54371393,0.041283324,296.88376,145.5248,8.8828669,22.049492,173.40845,13.166624,0.11517165,0.19269103,17.415638,7.7091413,3.4855967,13.629498,5.9643822,2.6745234,3.3871474,49.492687,26.243313,9.4379702,2,0,0,1,14,18.842079,0,0,9.4210396,230.63812,46.281738,0,3.1777999,21.999775,52.990814,0,0,3.185575,71.460815,0,146.65897,2.3471277,42.706398,9.3074703,0,57.10236,0.69307917,16.019558,23.401724,141.14548,0,102.98727,61.200001,0.78548282,318.93323,433.37296,3.52,7.2807879,-175.83954,-1224.7937,105.57283,-8.2812405,8.2812405,-0.64708,78.183945,21.526287,1.1937407,45.535294,0.030532848,-2.9476094,-0.62527478,6.4721546,0.26195228,5.2449479,44.341553,6.7175794,-177.73616,-1221.5023,48.246601,-8.6797895,8.6797895,-0.54518002,0.63421375,5859.4766,4.1488733,7.4696517,-159.53421,-1195.0449,80.483192,-8.6805,8.6805,-0.86493999,587.75836,366.58441,221.17398,562.68475,25.073656,662.05145,399.44022,145.41042,262.61121,0.62369913,0.37630087,0.95734018,0.0426598,1.1264006,0.67959934,348.98318,1.0801749,0.104348,4.2330613,1.6142876,1.3674033,315.14062
mol2207,O=[N+]([O-])c1ccccc1CC(=O)c1ccccc1[N+](=O)[O-],166,9,0.44444445,0.80000001,5,3.0991454,8.5071545,930,32,12,31,53.448196,1.7241353,10,5,0.15625,12,32,3,5,0.15625,17,0,10.761578,7.8259091,5.9934416,4.6118073,0,286.24298,21,0,0,14,0,0,0,2,5,0,0,22,15.405413,9.2507124,10.002908,6.4494896,0,0.46827638,5.4594316,104,1.9709718,1.6535838,-1.6535838,0.17025851,0.17626944,43.950432,44.387695,0,8.458519,0,13.399102,0,12.254904,61.274521,0,0,0,81.429016,0,0.64236611,0.58440882,0.30710062,0.35763386,0.41559121,0.050533246,170.32607,154.95844,81.429016,94.828117,110.19575,13.399102,1.6569999,-1.652,1.6569999,-1.652,0.17018709,0.17615013,0.64236611,0.58440882,0.30710062,0.35763386,0.41559121,0.050533246,170.32607,154.95844,81.429016,94.828117,110.19575,13.399102,0.17018709,0.17615013,17.355371,8.0222225,4.4875345,11.627192,5.256073,2.8899879,2.9101603,37.517929,14.40207,7.3364186,1,0,0,0,13,13.566921,0,0,0,154.7496,89.719719,0,2.92837,0,19.858843,0,101.87002,30.233366,18.868406,0,141.14548,0,5.513495,7.42273,38.033447,0,101.87002,6.37115,5.513495,160.01389,5.6876111,0,108.71,0.83773923,265.15421,341.68506,3.375,4.4676886,-170.79033,-1056.2366,28.18997,-10.23598,10.23598,-1.18434,65.359077,7.8772368,-4.6873016,36.720161,0.1287199,-8.8247433,1.6934345,3.823107,1.2375517,15.116413,41.407463,4.0138865,-171.1796,-1042.8566,48.272942,-10.16532,10.16532,-1.22014,0.96365935,3326.1833,3.4088326,4.3757806,-156.05998,-1028.9498,5.1054201,-10.32418,10.32418,-1.25392,470.56039,221.01186,249.54854,309.48953,161.07086,366.21664,412.25418,28.53668,46.037537,0.46967798,0.53032202,0.65770417,0.34229586,0.77825642,0.87609196,280.24261,1.1638112,0.041432463,3.2373452,1.676692,0.65896052,245.95312
mol2209,O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCCCc1ccccc1,166,14,0.5,1,7,3.6753378,8.9564161,1802,34,12,42,71.139069,1.6937873,17,9,0.20930232,12,43,3,9,0.20930232,28,0,13.382898,9.9472294,7.7314758,5.7462878,0,343.33899,25,0,0,17,0,0,0,3,5,0,0,26,18.233841,11.372033,11.969234,7.5075679,0,0.41335541,5.7004399,120,1.668069,2.1124287,-2.1124287,0.13174936,0.16662267,71.825218,56.642601,0,8.6190128,0,26.348633,0,28.312479,61.274521,0,0,0,81.429016,0.13689101,0.67747074,0.51153272,0.24377987,0.32252926,0.48846728,0.078749396,226.67383,171.15291,81.56591,107.91454,163.43547,26.348633,2.1099999,-2.1129999,2.1099999,-2.1129999,0.13175355,0.16658778,0.67747074,0.51153272,0.24377987,0.32252926,0.48846728,0.078749396,226.67383,171.15291,81.56591,107.91454,163.43547,26.348633,0.13175355,0.16658778,21.301775,10.982699,7.2600002,15.301094,7.7711115,5.0792012,4.7562604,48.565479,22.71452,9.0788965,1,0,0,1,16,13.566921,0,0,5.6825762,206.66609,94.210732,0,3.2556701,18.01075,19.430016,0,120.30959,30.233366,18.868406,0,141.14548,37.736813,5.513495,9.1464005,38.033447,0,119.88077,6.37115,5.513495,197.75069,23.698362,0,120.74,0.79613042,334.58838,431.25974,3.9460001,4.9333825,-200.64499,-1290.3148,7.7812901,-9.5676298,9.5676298,-2.06898,51.668766,8.1004438,-11.821585,40.67503,0.044759873,-12.921036,2.0117517,4.3461795,0.60357773,-3.5093985,52.496613,4.7443552,-201.1364,-1272.3759,37.60252,-9.4541101,9.4541101,-2.04002,1.0140885,9618.7617,5.292953,4.8702464,-183.23058,-1260.9714,-15.97391,-9.6930304,9.6930304,-2.1158099,606.84003,333.4567,273.38336,402.56577,204.27429,703.59363,577.659,60.073353,125.93462,0.54949683,0.45050314,0.66338032,0.33661968,1.1594384,0.95191312,361.46643,1.1042613,0.023928994,4.8984103,1.5395423,0.75773507,310.92188
mol2212,O=C1NC(C)=C(C(=O)OCCCCC)C(N1)c1occc1,166.39999,11,0.45454547,0.83333331,6,3.2352102,8.4914341,961,29,5,41,64.617714,1.5760417,20,9,0.21428572,5,42,3,9,0.21428572,34,0,12.270822,9.6378279,7.119348,4.739799,0,292.33499,21,0,0,15,0,0,0,2,4,0,0,22,15.242276,10.413849,10.130229,5.5260386,0,0.46827638,5.4594316,102,1.9435898,2.1860104,-2.1860104,0.14688458,0.21288657,57.884182,56.991646,15.869866,17.238026,0,14.708499,17.440542,51.958797,36.150303,0,0,13.566921,13.566921,5.2812943,0.78525639,0.40086955,0.10781434,0.21474363,0.59913045,0.10692929,236.09282,120.52424,32.415134,64.564178,180.13277,32.14904,2.188,-2.1860001,2.188,-2.1860001,0.14670932,0.21271729,0.78525639,0.40086955,0.10781434,0.21474363,0.59913045,0.10692929,236.09282,120.52424,32.415134,64.564178,180.13277,32.14904,0.14670932,0.21271729,17.355371,8.5850182,4.7333822,13.679398,6.6802273,3.6469073,4.3514996,45.14386,28.93214,7.9138565,2,0,0,2,11,27.133842,0,0,11.365152,190.88441,52.314625,0,2.7363999,36.0215,12.57542,34.862103,20.926258,5.4488211,15.449669,0,55.192799,60.587185,90.514244,7.64114,68.231667,0,36.0215,15.373112,0,111.79801,33.501678,66.652031,80.57,0.74748564,300.65701,391.09113,1.937,2.1238847,-168.72806,-1154.1018,-117.86126,-9.3453102,9.3453102,-0.19657999,20.242037,8.6816988,-7.0210409,14.142949,0.016769148,-4.5604954,0.30885163,1.4913687,0.68928897,-4.3995996,21.16399,2.0675404,-169.3083,-1141.5902,-129.99365,-9.34097,9.34097,-0.27482,0.54877371,3748.4768,3.5808573,2.1031439,-155.45117,-1132.4744,-133.46248,-9.1905499,9.1905499,-0.30371001,534.43445,382.80017,151.63425,445.41486,89.019592,837.56677,331.47247,231.16592,506.09433,0.71627158,0.28372845,0.83343214,0.16656785,1.5672022,0.62023038,328.27539,1.0451617,0.085002795,3.4541013,1.8872586,1.0070515,279.70312
mol2214,O=C1c2ccc(OC)cc2CC21CCC(CC2)c1ccc(cc1)C(C)(C)C,166.5,15,0.46666667,0.875,8,3.6400964,9.1749086,1988,48,12,57,67.171608,1.1784493,30,7,0.11666667,12,60,1,7,0.11666667,47,0,16.970833,16.154337,10.145283,9.3287859,0,362.513,27,0,0,25,0,0,0,0,2,0,0,30,19.233841,17.526733,12.821447,11.128741,0,0.41024774,5.9068904,152,1.3186744,1.4784554,-1.4784554,0.11486521,0.23531534,112.51392,51.112381,0,8.458519,0,0,0,86.896896,105.26265,0,0,0,13.566921,2.503756,0.95774376,0.54752034,0.042256221,0.042256221,0.45247966,0,364.24435,208.23022,16.070677,16.070677,172.08482,0,1.482,-1.478,1.482,-1.478,0.11470985,0.23545332,0.95774376,0.54752034,0.042256221,0.042256221,0.45247966,0,364.24435,208.23022,16.070677,16.070677,172.08482,0,0.11470985,0.23545332,20.280001,7.679584,3.8959417,16.277859,6.1086931,3.0782871,3.6828315,65.607788,35.670212,10.994278,1,0,0,0,23,13.566921,0,0,0,324.62842,19.420795,0,6.0756698,10.999887,5.6876111,0,0,36.604515,54.252274,4.4107962,123.50229,75.473625,105.22147,10.98125,23.862217,10.999887,0,22.396524,0,217.84431,5.6876111,135.36191,26.299999,0.6645869,380.31503,545.47119,5.9679999,2.5771966,-184.52643,-1497.8333,-58.985821,-9.2028503,9.2028503,-0.26100001,91.597855,18.054663,-0.46561697,57.430328,0.020085273,-0.017050412,0.5579173,8.4902039,0.2147641,7.044661,57.895943,2.6396217,-184.9628,-1483.5957,-39.418961,-9.1672497,9.1672497,-0.44659001,0.23284565,9198.1064,5.0371795,2.4922547,-174.00673,-1477.6122,-66.050034,-9.3431997,9.3431997,-0.35051,663.93811,466.47327,197.46486,626.58606,37.352093,691.31342,291.85306,269.00842,399.46036,0.70258546,0.29741454,0.94374162,0.056258395,1.0412316,0.43957868,417.70508,0.92198503,0.039739817,5.0593691,1.6693288,1.0085776,393.1875
mol2217,O=Cc1ccc(O)c(O)c1O,166.5,6,0.5,1,3,2.2551539,6.6253252,146,16,6,17,26.325609,1.5485653,6,4,0.23529412,6,17,1,4,0.23529412,10,0,5.4819398,3.7320509,2.8558815,1.9493587,1,154.121,11,0,0,7,0,0,0,0,4,0,0,11,8.4307213,4.4307213,5.1639023,2.7247448,0,0.68403846,4.4594316,52,2.5655823,1.4399233,-1.4399233,0.15105091,0.24807799,2.2085397,8.5307722,29.640944,18.504883,30.972517,0,0,24.509808,0,0,0,0,13.566921,23.30262,0.5514189,0.40584874,0.24378651,0.44858107,0.59415126,0.20479457,83.394951,61.379349,36.869541,67.842056,89.857658,30.972517,1.4400001,-1.4400001,1.4400001,-1.4400001,0.15138888,0.24791667,0.5514189,0.40584874,0.24378651,0.44858107,0.59415126,0.20479457,83.394951,61.379349,36.869541,67.842056,89.857658,30.972517,0.15138888,0.24791667,9.090909,3.5999999,1.7728531,6.5231295,2.4867532,1.1832318,1.474674,19.528757,7.517242,3.6988616,4,0,0,3,4,13.566921,0,0,0,55.884003,25.375559,40.700764,0.61589998,76.155678,0,20.14522,0,27.047791,0,0,35.286369,0,15.730285,3.68239,23.862217,76.155678,0,18.915859,0,35.286369,0,20.14522,77.760002,0.85601568,151.23701,180.0446,0.903,3.9498158,-98.019417,-421.61035,-141.60194,-9.3061399,9.3061399,-0.55580997,25.927593,3.282429,-0.85006857,21.034704,4.0235805e-05,-4.3683434,0.44039956,1.1698244,0.68019366,0.00019571032,21.884773,3.9868417,-98.381012,-420.4346,-151.05376,-9.0416298,9.0416298,-0.58038998,0.47056609,836.44226,2.3296306,3.8125417,-90.904869,-412.18069,-141.58633,-9.2486496,9.2486496,-0.47632,311.85904,188.93454,122.92449,156.92143,154.93759,272.06573,177.01126,66.010048,95.054474,0.60583317,0.39416686,0.50318068,0.49681935,0.87239975,0.56760025,155.25293,1.141637,2.0419992e-07,1.9887986,1.5745478,0.00089870795,135
mol2218,Brc1ccc(cc1)c1oc(cc1)C=C(C#N)C(=O)OCC,166.5,13,0.46153846,0.85714287,7,3.4097409,8.4625826,1041,28,11,33,54.690567,1.65729,12,7,0.20588236,11,34,2,8,0.23529412,20,1,12.884479,9.248559,7.0772667,4.7665076,0,346.17999,21,0,1,16,0,0,0,1,3,0,0,22,15.242276,10.828063,10.134561,6.548008,0,0.46827638,5.4594316,102,1.7683405,1.5322977,-1.5322977,0.19857398,0.29719454,29.51181,53.339767,39.425083,0,0,0,14.708499,67.767296,68.134659,0,17.742489,0,13.566921,5.0075121,0.89235932,0.55697489,0.06007177,0.10764068,0.44302514,0.04756891,275.92111,172.21887,18.574432,33.282932,136.98515,14.708499,1.531,-1.531,1.531,-1.531,0.19856302,0.29719138,0.89235932,0.55697489,0.06007177,0.10764068,0.44302514,0.04756891,275.92111,172.21887,18.574432,33.282932,136.98515,14.708499,0.19856302,0.29719138,17.355371,8.5850182,5,13.288385,6.4786372,3.7313266,4.0995536,42.717518,19.858484,8.4738865,2,0,0,0,14,31.30941,0,0,0,232.72003,36.633049,0,4.2524838,0,7.7454643,34.862103,68.587364,5.4488211,12.692922,0,117.54861,17.643185,79.280106,8.2791004,44.36945,31.059357,0,25.236143,11.689501,105.85911,46.314907,79.280106,63.23,0.87851655,309.20404,394.0506,3.5899999,3.9094758,-161.85477,-951.51898,-3.5204899,-8.9937,8.9937,-1.62194,37.022335,9.3563404,-4.0726213,27.657055,0.001218665,-2.7745357,0.23355286,2.6718099,0.51347423,-2.89764,31.729677,4.0214987,-161.92015,-945.47882,-17.362329,-8.9856796,8.9856796,-1.53829,0.052374352,8334.5381,4.906703,4.2755294,-150.65984,-934.37769,-1.90646,-9.0666599,9.0666599,-1.65273,573.08191,284.26361,288.8183,536.60236,36.479523,435.20758,442.18082,4.5546803,6.9732156,0.49602616,0.50397384,0.93634498,0.063654989,0.75941604,0.77158397,328.2049,1.1739267,0.015012992,4.196394,1.865114,0.51417375,294.89062
mol2221,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(C(=O)OCC)=C(OC(=O)c1ccccc1)C)C(C(=O)OCC)=C(OC(=O)c1ccccc1)C,166.5,18,0.5,1,9,3.8165219,10.817411,7317,77,18,74,119.87406,1.6199198,28,20,0.2631579,18,76,8,22,0.28947368,50,0,25.135824,19.342417,13.686383,9.8902817,0,632.578,46,0,0,32,0,0,0,2,12,0,0,48,33.965527,21.982399,21.903193,13.168234,0,0.26638746,6.5849624,228,1.9652975,3.9590034,-3.9590034,0.075394422,0.078715794,55.601711,144.21094,0,0,0,72.233101,0,136.26523,73.529427,0,0,0,127.13729,5.0075121,0.66712892,0.55691808,0.21522474,0.33287105,0.44308192,0.11764632,409.6073,341.93945,132.14481,204.3779,272.04575,72.233101,3.96,-3.961,3.96,-3.961,0.075252526,0.078767985,0.66712892,0.55691808,0.21522474,0.33287105,0.44308192,0.11764632,409.6073,341.93945,132.14481,204.3779,272.04575,72.233101,0.075252526,0.078767985,40.429688,20,11.255814,29.026474,14.245789,7.9734936,8.9892397,86.814201,44.617798,16.259167,4,0,0,0,26,54.267685,0,0,0,372.75998,167.02725,0,5.8052001,0,45.153088,91.723984,143.72253,60.466732,10.486856,0,218.08936,0,138.81755,16.19198,153.61964,0,101.87002,23.229156,11.884645,211.71822,72.834373,133.30406,196.84,0.80666655,613.98523,784.18768,7.2639999,10.556883,-378.67892,-3616.7769,-188.27087,-10.10637,10.10637,-1.5034699,145.65327,26.961002,-10.509171,79.091019,0.27565241,-12.928744,3.4611497,8.9691715,3.3623405,26.895285,89.600189,11.047315,-379.76755,-3560.2654,-173.74677,-9.8198099,9.8198099,-1.6924599,1.6287062,18547.895,5.4148979,10.610106,-349.66519,-3563.8232,-220.47913,-10.13108,10.13108,-1.559,914.79578,507.78516,407.01062,722.64404,192.15175,2010.8292,1612.1691,100.77453,398.66013,0.55508035,0.44491965,0.78995121,0.21004879,2.1981182,1.7623267,638.44495,1.1156578,0.14248116,5.0161362,2.2858322,1.8934246,567
mol2223,O=C1OC(=NC1=Cc1ccccc1)c1ccccc1,166.5,11,0.45454547,0.83333331,6,3.1975553,8.177784,748,25,12,30,43.152969,1.4384323,11,2,0.0625,12,32,3,3,0.09375,17,0,10.114563,8.850853,5.9583035,4.8987174,0,249.269,19,0,0,16,0,0,0,1,2,0,0,21,13.07914,10.664926,9.3264999,7.1161566,0,0.51875818,5.3923173,98,1.5008243,1.3514801,-1.3514801,0.23575065,0.19021901,2.2085397,46.919247,6.6995511,12.949531,0,0,14.708499,14.463444,122.54904,0,0,5.6825762,16.070677,0,0.84948778,0.65537673,0.089796305,0.15051222,0.34462327,0.060715921,205.78935,158.76573,21.753254,36.461754,83.485367,14.708499,1.352,-1.353,1.352,-1.353,0.23594674,0.18994826,0.84948778,0.65537673,0.089796305,0.15051222,0.34462327,0.060715921,205.78935,158.76573,21.753254,36.461754,83.485367,14.708499,0.23594674,0.18994826,13.959184,6.6352043,3.5555556,9.126008,4.2244139,2.2169812,2.0290544,38.198723,16.219276,7.3871832,2,0,0,0,13,19.249496,0,0,0,178.31052,36.861336,0,3.0311,0,12.560065,34.862103,0,6.37115,19.542276,0,176.43184,17.643185,0,7.349,34.862103,16.78553,0,9.1278973,0,176.43184,30.203249,0,38.66,0.72661555,242.2511,343.05487,3.9460001,2.0945303,-132.04271,-784.82849,35.040211,-9.2599602,9.2599602,-1.1476099,55.737946,13.937215,0.82558191,34.146515,0.010035449,-1.1372188,-0.31743643,2.6356659,0.1464733,5.3259506,33.320934,1.9401039,-132.27985,-782.48102,7.2136302,-9.1599703,9.1599703,-1.11708,0.41792649,3562.5686,3.7804847,1.6964489,-121.96395,-768.05273,16.253441,-9.33218,9.33218,-1.20556,484.90341,260.04517,224.85826,423.8342,61.069229,351.58105,304.23322,35.186893,47.347824,0.53628236,0.46371764,0.87405896,0.12594102,0.72505379,0.62740993,268.27289,1.0384179,0.036274973,4.1065025,1.2324227,0.7821241,240.04688
mol2224,O=C1NC(C)=C(C(=O)OC(C)C)C(N1)c1cccc(OC)c1OC,166.8,10,0.5,1,5,3.0796163,8.9276247,1232,40,6,46,72.879845,1.5843445,22,11,0.23404256,6,47,3,11,0.23404256,38,0,14.427993,11.386751,7.5875626,4.4760675,0,334.37198,24,0,0,17,0,0,0,2,5,0,0,25,17.853006,12.317472,11.383448,5.5485473,0,0.42571631,5.643856,120,2.2407367,2.3863649,-2.3863649,0.1345143,0.1447102,97.291878,57.178677,16.917038,17.238026,0,14.708499,17.440542,68.49794,24.509808,0,0,13.566921,13.566921,7.7850504,0.80766368,0.36686596,0.10013984,0.19233635,0.63313407,0.092196509,281.63336,127.92664,34.918892,67.067932,220.77466,32.14904,2.385,-2.3859999,2.385,-2.3859999,0.13459119,0.14459346,0.80766368,0.36686596,0.10013984,0.19233635,0.63313407,0.092196509,281.63336,127.92664,34.918892,67.067932,220.77466,32.14904,0.13459119,0.14459346,20.313601,9.087347,4.8034024,16.322786,7.2280426,3.7926717,4.9159079,50.799446,33.034554,8.9181538,2,0,0,2,12,27.133842,0,0,11.365152,226.54285,63.276901,0,2.3787999,58.021278,12.57542,41.330753,0,3.185575,76.71006,0,52.929554,3.9819686,134.32712,8.7993402,58.724319,21.999775,36.0215,30.065372,0,52.929554,12.57542,170.74577,85.889999,0.75188911,348.70129,444.70917,1.84574,3.3768876,-194.91718,-1480.0853,-152.29044,-9.0266199,9.0266199,-0.00137,71.233597,17.132904,-3.680964,38.945591,0.14127345,-4.5824065,1.0399154,3.7187471,0.78748155,10.255164,42.626556,2.9381847,-195.57878,-1464.9072,-157.86934,-8.9364004,8.9364004,-0.21504,0.68205899,3688.7104,3.321409,3.4481761,-179.78754,-1454.0062,-164.15318,-8.9318199,8.9318199,-0.1874,562.65155,407.85141,154.80016,488.14014,74.511429,972.72559,369.35318,253.05125,603.37244,0.72487384,0.27512616,0.86757094,0.13242908,1.7288241,0.65645099,364.74857,1.05397,0.29278082,2.7604787,2.2130816,1.4936737,317.25
mol2226,O=C1C=CN=C2N(NC=C21)c1ccccc1,167,8,0.5,1,4,2.7693973,7.7051568,414,24,6,25,39.792641,1.5917057,9,1,0.037037037,6,27,4,1,0.037037037,17,0,8.4214773,6.6188021,4.9667926,3.3213673,1,211.224,16,0,0,12,0,0,0,3,1,0,0,18,10.957819,7.9662552,7.8601732,4.7996597,0,0.58587331,5.1699252,86,1.6865025,1.2341726,-1.2341726,0.15558721,0.23260187,45.746735,43.031178,0,28.268095,0,0,0,24.509808,36.764713,0,0,9.5579309,13.566921,0,0.88520533,0.41896901,0.11479465,0.11479465,0.58103096,0,178.32053,84.399368,23.124851,23.124851,117.04601,0,1.235,-1.2359999,1.235,-1.2359999,0.15546559,0.23220065,0.88520533,0.41896901,0.11479465,0.11479465,0.58103096,0,178.32053,84.399368,23.124851,23.124851,117.04601,0,0.15546559,0.23220065,11.111111,4.704,2.0799999,6.9147229,2.8234837,1.214761,1.2202255,31.223137,13.436863,5.9829597,2,0,0,1,9,19.249496,0,0,9.4210396,137.65852,26.348633,0,1.39,20.89002,8.0155315,23.862217,0,0,19.971104,0,140.28783,0,2.7567475,6.1721702,23.862217,16.78553,20.89002,3.185575,2.7567475,140.28783,8.0155315,0,44.700001,0.75475383,201.44537,279.85815,0.98299998,4.5960016,-112.62411,-638.72644,116.26121,-8.5485897,8.5485897,-1.30141,68.424873,38.434452,-0.65433949,26.979868,0.0033711225,-5.2448125,-2.4260325,3.9031661,0.16628449,1.5300496,27.634209,3.7906809,-112.82561,-638.06317,79.450813,-8.7084599,8.7084599,-1.23628,0.20796625,1934.8651,3.0265908,4.2908907,-101.3754,-619.03174,77.616737,-8.4787102,8.4787102,-1.36559,403.46793,273.08353,130.38438,360.43539,43.032532,337.25815,161.15509,142.69914,176.10306,0.67684078,0.32315925,0.89334333,0.10665664,0.83589834,0.39942482,220.96082,1.0259818,0.00064126833,2.9556377,1.6636416,0.074846432,205.875
mol2227,OC1CCC2(C)C3CCC4(C)CCCCC4(C)C3CCC12C,167,9,0.44444445,0.80000001,5,2.8312345,8.6672821,855,53,0,58,61.406933,1.0587403,36,5,0.081967212,0,61,0,5,0.081967212,61,0,15.250332,14.803119,9.9500694,9.6918707,0,304.51801,22,0,0,21,0,0,0,0,1,0,0,25,15.803119,14.803119,10.269221,9.6918707,0,0.47938794,5.643856,136,1.7357501,1.2178762,-1.2178762,0.17226727,0.32123902,145.02312,9.1703148,0,0,10.324173,0,0,69.610504,92.393333,0,0,0,0,7.7675405,0.94588,0.50785816,0.023236003,0.054119978,0.49214187,0.030883973,316.1973,169.77138,7.7675405,18.091713,164.51761,10.324173,1.225,-1.219,1.225,-1.219,0.17142858,0.32075471,0.94588,0.50785816,0.023236003,0.054119978,0.49214187,0.030883973,316.1973,169.77138,7.7675405,18.091713,164.51761,10.324173,0.17142858,0.32075471,15.5232,4.5429964,1.6930274,15.5232,4.5429964,1.6930274,3.205538,61.766548,39.355453,9.0788193,1,0,0,1,21,0,0,0,0,288.59433,0,13.566921,5.5602999,25.385227,0,6.4686494,0,8.8215923,0,0,0,188.68405,133.30406,9.1584797,0,25.385227,8.8215923,6.4686494,0,188.68405,0,133.30406,20.23,0.63461518,334.289,479.84671,6.0469999,1.3487961,-152.10599,-1420.2297,-106.48241,-10.0818,10.0818,3.2400301,110.55096,18.218563,-0.50178498,51.599865,0,-1.1269904,0.66123974,14.947413,0.02245084,25.123888,52.101646,1.2445457,-152.55231,-1392.1957,-32.412971,-10.95718,10.95718,2.76179,0.33968186,3275.1892,3.2795308,1.3511647,-144.82358,-1404.582,-100.85212,-10.31559,10.31559,3.0766301,507.07092,404.54456,102.52638,467.45306,39.61787,495.56708,124.97966,302.01816,370.5874,0.79780662,0.20219336,0.92186916,0.078130826,0.9773131,0.24647371,344.07211,0.90340477,0.22231473,2.9372933,1.5500574,1.3849415,337.07812
mol2231,O=C(OCCC)C1=C(NC(C)=C(C(=O)OCCC)C1c1cccc(OC)c1O)C,167,12,0.5,1,6,3.2511446,9.4861984,2034,50,6,58,85.264175,1.470072,29,16,0.27118644,6,59,4,16,0.27118644,49,0,17.626284,14.637828,9.7540817,7.0242558,0,403.47498,29,0,0,22,0,0,0,1,6,0,0,30,21.551678,15.72325,13.865809,8.3854103,0,0.37091795,5.9068904,142,2.3852448,2.5032473,-2.5032473,0.11660835,0.14262201,115.3254,72.55645,25.536053,0,10.324173,29.416998,0,69.361427,62.005161,0,0,0,27.270733,15.278809,0.80731565,0.407226,0.099630095,0.19268437,0.59277397,0.093054272,344.78448,173.91612,42.549541,82.29071,253.15907,39.741173,2.5039999,-2.5050001,2.5039999,-2.5050001,0.11661342,0.14251497,0.80731565,0.407226,0.099630095,0.19268437,0.59277397,0.093054272,344.78448,173.91612,42.549541,82.29071,253.15907,39.741173,0.11661342,0.14251497,25.262222,12.142772,6.0357141,20.51199,9.7818327,4.83391,6.918788,63.968998,40.027004,11.048938,3,0,0,2,16,27.133842,0,0,5.6825762,285.2858,67.244408,13.566921,3.5420001,54.395866,15.490929,69.724205,41.852516,3.185575,47.268513,4.4107962,52.929554,37.736813,143.79091,10.84355,69.724205,36.385113,18.01075,29.967873,0,90.666367,57.343445,168.68793,94.089996,0.72936267,427.0752,553.18848,4.112,2.561053,-231.81818,-1985.5562,-218.47462,-8.4149904,8.4149904,-0.43221,74.167809,19.959156,0.29831958,55.243855,0.079369172,-2.5535488,1.2113079,6.3276191,2.7971237,-8.6534967,54.945534,2.2739062,-232.60645,-1957.0557,-208.19412,-8.7221804,8.7221804,-0.2439,0.82651341,5500.1475,3.6921458,2.6384809,-215.8726,-1955.7255,-196.92908,-8.5811901,8.5811901,-0.52100998,663.77966,501.69125,162.08839,591.06958,72.710045,1256.2349,406.0314,339.60287,850.20349,0.75580996,0.24419005,0.89046055,0.10953943,1.8925481,0.61169606,448.38272,1.0163498,0.49364975,2.8884518,2.4728584,2.0294323,396.98438
mol2232,ClC=1NN(c2ccccc2)C(=O)C=1C=O,167,8,0.5,1,4,2.7151153,7.5209556,353,22,6,22,41.236729,1.8743968,7,2,0.086956523,6,23,3,2,0.086956523,14,0,8.3617048,5.4641018,4.6269522,2.6993587,1,222.631,15,0,0,10,1,0,0,2,2,0,0,16,10.836499,6.5520415,7.236382,3.8914115,0,0.59002918,5,76,1.9922365,1.3022331,-1.3022331,0.21422949,0.22686788,0,28.026482,15.484684,27.123898,0,12.949531,0,24.509808,66.346657,0,3.8753545,0,27.133842,0,0.80489987,0.59316385,0.13207012,0.19510013,0.40683615,0.063030005,165.36688,121.86566,27.133842,40.083374,83.584595,12.949531,1.303,-1.302,1.303,-1.302,0.21412125,0.2265745,0.80489987,0.59316385,0.13207012,0.19510013,0.40683615,0.063030005,165.36688,121.86566,27.133842,40.083374,83.584595,12.949531,0.21412125,0.2265745,11.484375,4.8884296,2.24,8.1933174,3.3946741,1.5212829,1.8542428,28.251551,11.308449,5.6657391,2,0,0,1,8,27.133842,0,0,9.4210396,132.89143,28.65984,0,1.1871001,20.89002,5.2587838,67.869652,0,0,6.2573543,0,88.215919,0,41.905392,5.6006699,47.724434,0,20.89002,6.2573543,2.7567475,88.215919,5.2587838,59.293865,49.41,0.86130702,205.45026,258.48041,2.0650001,4.1838708,-121.50218,-615.81879,31.68368,-9.0545197,9.0545197,-1.23197,49.901119,28.441025,-0.99954659,19.378912,0.00012539451,-5.4671297,-1.6782436,3.0168767,0.1432174,0.74242592,20.378458,3.4149914,-120.90554,-613.04926,7.4703999,-9.0423203,9.0423203,-1.33468,0.47142863,2074.1953,3.0523336,4.1411896,-109.23819,-598.23761,-0.86940002,-9.0044498,9.0044498,-1.1387399,393.0874,183.50818,209.57921,325.43649,67.650887,239.11116,272.87213,26.071018,33.760956,0.46683815,0.53316188,0.82789862,0.17210138,0.60829008,0.69417673,215.1371,1.1397796,1.511037e-06,2.8721037,1.4826294,0.0035305119,195.32812
mol2233,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(N)ccc1C=Cc1ccccc1,167,10,0.60000002,1.5,4,2.9720566,8.8821192,1057,49,18,49,89.939896,1.8355081,15,8,0.16,18,50,5,9,0.18000001,27,0,17.007608,10.928204,9.0814047,6.2141018,0,469.366,34,0,0,20,0,0,0,5,9,0,0,35,25.413485,13.104083,16.005816,8.8989792,0,0.32963872,6.129283,166,1.1280429e-08,3.2272687,-3.2272687,0.097199656,0.10826401,18.954454,94.015114,17.238026,0,18.782692,13.399102,13.399102,38.973251,73.529427,0,0,0,135.7242,14.418659,0.55358446,0.59905374,0.34245256,0.44641551,0.40094629,0.10396296,242.71027,262.64554,150.14285,195.72375,175.7885,45.580898,3.2279999,-3.2260001,3.2279999,-3.2260001,0.097273856,0.10818351,0.55358446,0.59905374,0.34245256,0.44641551,0.40094629,0.10396296,242.71027,262.64554,150.14285,195.72375,175.7885,45.580898,0.097273856,0.10818351,30.225306,14.666667,9.4363852,20.680311,9.9099197,6.319849,6.0276537,57.919895,20.762106,11.328244,1,0,0,2,18,0,0,0,17.742489,210.23116,177.68047,13.566921,4.4642,58.282413,28.342464,0,203.74004,6.37115,0,0,176.43184,35.286369,19.027166,12.09488,28.342464,25.385227,203.74004,11.614578,13.783738,209.32903,35.286369,0,229.53,0.87818611,438.43402,534.47211,5.3429999,6.0812016,-289.28119,-2216.114,70.107231,-8.8958302,8.8958302,-2.4316199,102.21656,17.290714,-18.01511,50.649918,0.126514,-12.949208,2.7996745,5.9487252,6.7813129,25.401012,68.665024,5.8870339,-289.9884,-2174.8242,110.4186,-9.3946505,9.3946505,-2.5339701,1.2371972,10521.214,4.7345324,6.1854672,-262.00693,-2167.1355,15.00104,-9.2111502,9.2111502,-2.4568501,669.43439,283.31345,386.12094,371.10068,298.33371,914.53577,1245.6262,102.80753,331.09045,0.42321315,0.57678688,0.5543496,0.4456504,1.366132,1.8607144,454.4534,1.2280036,0.11699273,4.3873272,1.6683208,1.5006502,382.21875
mol2236,Cl.O=C(OC)NCCc1ccccc1N,167,9,1,0,0,2.9688804,7.2685876,351,16,6,30,51.384079,1.7128026,15,7,0.24137931,6,29,1,7,0.24137931,22,0,9.342206,6.2236147,4.3896289,2.6809037,0,230.69499,15,0,0,10,1,0,0,2,2,0,0,14,10.388906,6.9746914,6.736382,3.5580783,0,0.54200274,4.8073549,62,9.1269612e-08,1.5785187,-1.5785187,0.2283401,0.21012934,61.951077,29.857702,25.21139,8.6190128,0,0,19.199511,23.164757,36.764713,36.07946,0,13.566921,0,9.2917662,0.8405112,0.45075756,0.086682364,0.15948878,0.54924244,0.07280641,221.64812,118.86761,22.858686,42.058197,144.8387,19.199511,1.5779999,-1.5779999,1.5779999,-1.5779999,0.22813688,0.21039291,0.8405112,0.45075756,0.086682364,0.15948878,0.54924244,0.07280641,221.64812,118.86761,22.858686,42.058197,144.8387,19.199511,0.22813688,0.21039291,15,8.1868515,5.5844874,13.122704,7.0888686,4.7949648,6.2016749,33.585896,19.692104,6.2877522,1,0,0,2,9,13.566921,0,0,23.425066,178.37764,28.402819,0,1.96927,50.90794,7.3166366,10.999887,18.439579,3.185575,54.252274,0,70.572739,0,79.120453,6.19311,34.862103,0,18.01075,3.185575,2.7567475,122.33833,25.756214,87.885361,64.349998,0.77392519,263.7063,298.08435,2.125,3.9551766,-126.47004,-684.45551,-90.902351,-8.7446899,8.7446899,0.23948,38.940033,8.8536463,-4.1876755,19.374352,0.022150848,-2.8628685,0.054424535,4.8524694,4.6858549,5.7829919,23.562027,4.7098746,-125.9669,-677.7157,-70.756409,-9.0475998,9.0475998,-0.10716,0.36273903,2629.1953,3.3759215,4.2665925,-114.71615,-668.19171,-85.361992,-8.8788004,8.8788004,0.061379999,471.11609,288.30585,182.81024,414.96063,56.155445,454.94662,288.47455,105.49561,166.47206,0.61196351,0.38803652,0.88080335,0.11919662,0.96567839,0.61232162,277.47763,1.0298165,0.10310484,3.1439521,1.4553317,1.0095212,224.01562
mol2237,FC(F)(F)C=1[nH0]2[nH0]c(cc2N=C(C)C=1)c1ccc(OC)cc1,167,11,0.45454547,0.83333331,6,3.2415278,8.6172132,1047,35,11,34,61.841053,1.8188545,12,5,0.1388889,11,36,2,5,0.1388889,23,0,11.847884,8.9641018,6.4734211,3.9760678,0,307.27499,22,0,0,15,0,3,0,3,1,0,0,24,15.905413,10.206742,10.38036,5.4653449,0,0.46637034,5.5849624,120,1.6516843,1.6429212,-1.6429212,0.26440221,0.21176422,58.95681,53.546543,6.6995511,11.190562,0,0,9.0455017,55.51239,24.509808,0,45.146946,5.6825762,0,2.503756,0.93683219,0.48884967,0.03000916,0.063167833,0.5111503,0.033158675,255.56261,133.35547,8.1863317,17.231834,139.43896,9.0455017,1.641,-1.64,1.641,-1.64,0.26447287,0.21219513,0.93683219,0.48884967,0.03000916,0.063167833,0.5111503,0.033158675,255.56261,133.35547,8.1863317,17.231834,139.43896,9.0455017,0.26447287,0.21219513,16.84375,6.4814816,3.5916824,12.061137,4.5608668,2.4955142,2.5004201,40.174515,21.943483,7.5730982,2,0,0,0,13,15.103616,0,0,0,206.8978,42.251492,0,4.0679002,10.999887,28.955841,0,0,0,52.169399,0,114.55817,0,85.777702,7.7312002,0,91.105339,7.7595162,5.2434282,11.02699,105.85911,2.7567475,68.709885,39.41,0.84134275,272.79443,365.21976,3.14376,3.0542502,-194.259,-1151.5187,-58.42374,-8.7061005,8.7061005,-1.14417,54.100174,12.863698,0.17900315,37.120308,0.00027208542,-3.9942274,-0.13155925,3.7475097,0.71515071,0.49994868,36.941303,3.3512709,-193.75232,-1149.1554,-93.0448,-8.6823997,8.6823997,-1.33973,0.88611537,4779.5601,3.9439404,3.1286798,-176.14911,-1115.4534,-93.013344,-8.7762804,8.7762804,-1.49028,519.15289,300.49237,218.66052,491.46414,27.688736,493.10797,358.60324,81.831848,134.50471,0.57881284,0.42118713,0.94666553,0.053334456,0.9498319,0.6907469,294.57822,1.1345102,0.0095735164,4.1615181,1.6776609,0.40718099,270.84375
mol2238,Clc1ccc(OC(C)C(=O)Nc2ccc3[nH0]c(sc3c2)SCc2ccccc2)c(C)c1,167.5,19,0.47368422,0.89999998,10,3.97733,9.5703859,3261,45,21,52,88.145096,1.695098,21,10,0.18181819,22,55,1,10,0.18181819,32,0,19.482403,14.13531,11.967584,7.1063299,0,469.02899,31,0,0,24,1,0,0,2,2,0,2,34,21.794317,16.258783,14.974367,9.6454315,0,0.36875206,6.0874629,162,1.1696866,2.063195,-2.063195,0.12328717,0.1609436,56.01976,76.994377,4.9049287,28.379631,0,12.949531,0,119.62646,90.856468,19.760618,0,0,19.249496,2.6406472,0.91923708,0.58447903,0.050744232,0.080762945,0.41552097,0.030018715,396.54224,252.13368,21.890144,34.839676,179.24823,12.949531,2.0650001,-2.062,2.0650001,-2.062,0.12300242,0.16100873,0.91923708,0.58447903,0.050744232,0.080762945,0.41552097,0.030018715,396.54224,252.13368,21.890144,34.839676,179.24823,12.949531,0.12300242,0.16100873,24.134949,11.421457,6.7566791,20.439856,9.6165543,5.6646996,6.3406768,68.026649,32.791348,13.197274,2,0,0,1,22,19.249496,0,0,5.6825762,341.17804,47.962582,0,7.0211201,10.999887,40.055065,30.330866,0,6.37115,0,0,200.46556,0,194.53165,13.10777,23.862217,27.785418,0,18.083227,27.158033,211.30859,5.2587838,169.2979,51.220001,0.79523712,431.38193,589.79767,7.0739999,4.3795629,-224.53113,-1679.474,23.849939,-8.2286301,8.2286301,-0.65717,79.390671,15.487856,-0.3746337,56.123425,0.0063014524,-3.4039724,-0.014761933,6.4194322,0.47496474,1.3684152,56.498058,4.3323584,-227.00998,-1667.894,8.1944103,-8.7556801,8.7556801,-0.8348,0.60503942,17444.377,6.0985684,5.1976528,-206.68312,-1643.5745,25.653999,-8.6254997,8.6254997,-0.98177999,778.40369,422.39011,356.01358,753.45477,24.948889,872.23553,734.09998,66.376526,138.13556,0.54263633,0.45736369,0.96794868,0.032051351,1.120544,0.94308394,477.17191,1.0964226,0.042654313,6.1667218,1.695544,1.2736082,427.78125
mol2242,O=C(N)NN=C(O)Cc1ccccc1,167.5,9,0.44444445,0.80000001,5,2.9979811,7.2692428,353,14,6,25,42.758446,1.7103378,11,6,0.23999999,6,25,2,7,0.28,17,0,7.4738841,5.0938582,4.0314102,2.6177905,0,193.20599,14,0,0,9,0,0,0,3,2,0,0,14,10.388906,5.9746914,6.6815405,3.6329932,0,0.59167278,4.8073549,62,2.1032617,1.6593218,-1.6593218,0.2011337,0.2113097,17.232086,21.326929,0,38.806568,10.324173,0,17.440542,2.2085397,61.274521,9.4210396,0,17.442276,0,14.418659,0.71592677,0.49912989,0.15179439,0.28407326,0.50087011,0.13227886,150.26968,104.76504,31.860935,59.625648,105.1303,27.764715,1.661,-1.659,1.661,-1.659,0.20108369,0.21157324,0.71592677,0.49912989,0.15179439,0.28407326,0.50087011,0.13227886,150.26968,104.76504,31.860935,59.625648,105.1303,27.764715,0.20108369,0.21157324,12.071428,6.4775085,5.480969,8.6939182,4.5347915,3.7542765,2.8160789,28.078724,12.983277,5.2372346,3,0,0,3,7,22.987961,0,0,27.163528,97.059509,30.390074,13.566921,0.76887,50.785416,9.644557,0,25.385227,3.185575,35.531414,0,88.215919,0,23.862217,5.2928901,23.862217,16.663008,43.273457,3.185575,32.897186,107.08433,9.644557,0,87.709999,0.76834655,209.89534,251.45685,1.1569999,7.2152162,-111.18257,-571.17548,-9.2292404,-9.0514603,9.0514603,-0.11541,33.258919,8.6928501,-3.7227428,17.417477,0.038308889,-9.0946112,0.62503576,1.784691,2.9075849,4.7005558,21.140219,6.844892,-111.50369,-568.22888,-23.49332,-9.2324696,9.2324696,-0.21335,1.0008377,2069.3362,3.2726927,7.3927832,-100.11327,-554.88818,-19.77919,-8.8237104,8.8237104,-0.29938999,409.25641,240.98981,168.26659,301.00122,108.25517,400.28409,279.15427,72.723221,121.12981,0.58884799,0.41115201,0.73548323,0.26451674,0.97807652,0.68210119,216.91283,1.0576669,0.079087198,3.1957712,1.0824394,0.89872903,182.67188
mol2243,N=1N(c2ccccc2)C(CC=1c1ccc2ccccc2c1)c1ccc(C)cc1,167.5,13,0.46153846,0.85714287,7,3.4401438,9.3400326,2013,45,22,50,59.873882,1.1974776,22,4,0.074074075,23,54,1,4,0.074074075,30,0,15.916489,15.022061,9.7533245,8.8479118,0,362.47598,28,0,0,26,0,0,0,2,0,0,0,32,18.924074,17.639618,13.77599,12.292827,0,0.40790597,6,154,1.2723348,1.3895997,-1.3895997,0.048474204,0.14129345,36.727795,82.357071,0,0,0,0,0,64.34655,161.52229,0,9.4210396,0,0,0,1,0.66395777,0,0,0.3360422,0,354.37476,235.28987,0,0,119.08487,0,1.3890001,-1.39,1.3890001,-1.39,0.048236143,0.1410072,1,0.66395777,0,0,0.3360422,0,354.37476,235.28987,0,0,119.08487,0,0.048236143,0.1410072,19.933594,9.0133333,4.396462,13.786821,6.1414852,2.9638858,3.0239842,62.629444,26.030554,11.493118,1,0,0,0,24,9.4210396,0,0,0,315.89511,13.399102,0,6.5994201,3.0017917,2.7567475,0,0,9.5567245,16.663008,0,287.43689,22.850374,36.082764,11.8054,0,16.663008,3.0017917,13.538693,7.9026761,301.15936,2.7567475,33.326015,15.6,0.66976559,354.37476,541.1983,6.5840001,2.2572119,-175.29402,-1421.3918,150.73174,-7.91851,7.91851,-0.55985999,96.08535,14.221249,-0.64196289,67.070229,0.035855729,-0.7195695,0.61299074,7.0191879,0.30734947,7.1258349,67.712196,2.0429735,-175.48425,-1411.8185,126.55664,-8.0402498,8.0402498,-0.61615002,0.38736159,7079.3193,4.4193268,2.5565526,-162.2437,-1395.1945,128.11,-7.9836102,7.9836102,-0.73967999,668.42609,373.2576,295.16846,668.42609,0,518.45483,410.28415,78.089149,108.17065,0.55841273,0.4415873,1,0,0.77563524,0.61380637,406.51044,0.94521713,0.092104241,3.9952867,2.4706872,1.2125168,383.48438
mol2248,Clc1ccc(NC=C2C(=O)C3(C)CCC2C3(C)C)cc1,168,10,0.5,1,5,3.1333284,8.3240728,818,35,6,40,56.951694,1.4237924,20,5,0.11904762,6,42,2,6,0.14285715,34,0,12.920457,10.878315,7.5089402,6.1991944,0,289.806,20,0,0,17,1,0,0,1,1,0,0,22,14.543606,11.836499,9.3600092,7.29706,0,0.49991596,5.4594316,114,1.5976264,1.0926843,-1.0926843,0.15263848,0.26700011,73.143242,21.326929,8.6190128,8.458519,0,0,0,83.168159,85.824982,0,0,0,13.703812,0,0.95342714,0.62090153,0.046572849,0.046572849,0.3790985,0,280.54083,182.69695,13.703812,13.703812,111.54771,0,1.096,-1.094,1.096,-1.094,0.15237226,0.26691043,0.95342714,0.62090153,0.046572849,0.046572849,0.3790985,0,280.54083,182.69695,13.703812,13.703812,111.54771,0,0.15237226,0.26691043,14.917356,5.0253062,2.2032001,12.961879,4.3323345,1.8884811,2.8077598,47.33786,23.90214,8.2192059,1,0,0,1,16,13.566921,0,0,5.6825762,241.89459,15.158071,0,4.6873002,0,23.698362,23.862217,0,4.4107962,3.185575,0,91.287704,37.736813,141.88344,8.3116703,23.862217,0,4.4107962,3.185575,24.268105,125.5239,5.6876111,139.12669,29.1,0.72940397,294.24466,397.31891,3.467,3.6609187,-145.06601,-1034.6216,163.62572,-8.01369,8.01369,0.0087900003,261.60043,157.73776,0.77945715,60.439686,0.16319893,-3.3713279,-3.0772862,31.663513,0.081894621,14.731779,59.648586,3.7003682,-144.50906,-1017.4867,175.82484,-8.7353201,8.7353201,-0.25031,0.80912828,3900.4624,3.6686339,2.901896,-133.93123,-1018.7679,135.91075,-8.0978298,8.0978298,-0.24642999,509.80783,291.59116,218.21667,489.81607,19.991756,319.58392,238.72905,73.374474,80.854858,0.57196289,0.42803714,0.96078569,0.039214298,0.62687129,0.46827263,312.52014,1.0146936,0.13632789,3.1383438,1.5567076,1.1587584,285.60938
mol2250,Clc1ccc(cc1)C(O)C1C(=O)N(N=C1C(F)(F)F)c1ccccc1,168,12,0.5,1,6,3.2430942,9.0235806,1412,41,12,37,71.488472,1.9321208,12,5,0.12820514,12,39,2,5,0.12820514,25,0,13.368529,9.350853,7.6484466,5.1814094,1,368.742,25,0,0,17,1,3,0,2,2,0,0,27,18.189871,10.905413,11.786713,7.0714984,0,0.42433795,5.7548876,134,1.7625498,2.0629828,-2.0629828,0.20983309,0.18712617,8.7851324,54.258339,0,6.6995511,10.324173,12.949531,9.0455017,51.228157,90.856468,0,45.146946,0,13.566921,7.7675405,0.82727373,0.67143291,0.06868165,0.17272629,0.32856712,0.10404464,256.97458,208.56602,21.334461,53.653667,102.06223,32.319206,2.062,-2.0650001,2.062,-2.0650001,0.20999031,0.18692493,0.82727373,0.67143291,0.06868165,0.17272629,0.32856712,0.10404464,256.97458,208.56602,21.334461,53.653667,102.06223,32.319206,0.20999031,0.18692493,19.753086,7.9349999,4.2958579,15.516594,6.1661944,3.3112917,3.8271334,45.576515,20.085484,8.793189,3,0,0,1,18,22.987961,0,0,0,234.02515,26.348633,13.566921,4.0764999,28.387018,15.775047,23.862217,0,7.5963712,16.663008,0,162.28926,6.4686494,86.785728,8.7770796,23.862217,86.928574,15.172104,9.6542244,6.2573543,158.78867,8.0155315,39.148643,52.900002,0.89128375,310.62827,413.72009,3.9307599,2.1806643,-226.52141,-1452.5234,-120.81742,-9.1924896,9.1924896,-0.75279999,63.337635,11.855967,-1.1861892,39.150749,0.012564355,-4.91679,0.031526852,4.3632116,0.99743497,7.9236145,40.336941,2.8380582,-225.21126,-1436.6134,-145.63002,-9.6316795,9.6316795,-0.78320003,0.41453663,5816.1328,3.9715118,2.2559576,-205.8649,-1412.759,-141.91261,-9.29603,9.29603,-1.09569,545.93829,222.50098,323.43729,496.9902,48.948063,458.79703,667.89801,100.93632,209.101,0.40755704,0.59244299,0.91034138,0.089658603,0.84038258,1.2233948,329.95364,1.2139654,0.075403944,3.2305717,2.1637843,0.88710791,303.75
mol2259,S=C1NC(C)=C(C(=O)OCCC)C(N1)c1ccccc1,168.5,10,0.5,1,5,3.0182409,8.3766756,787,30,6,38,61.759235,1.6252431,18,7,0.17948718,6,39,3,7,0.17948718,30,0,12.419557,9.378315,7.0431118,4.6951408,0,290.38699,20,0,0,15,0,0,0,2,2,0,1,21,14.53517,10.413849,9.630229,5.9342871,0,0.48464775,5.3923173,98,2.0605092,1.558098,-1.558098,0.18794559,0.19998768,53.989265,54.428883,48.622536,0,0,14.708499,0,29.65753,80.022194,0,0,0,13.840703,2.503756,0.89571613,0.42322183,0.054888923,0.10428387,0.57677817,0.049394947,266.7204,126.02419,16.34446,31.052958,171.74918,14.708499,1.559,-1.558,1.559,-1.558,0.18794098,0.20025674,0.89571613,0.42322183,0.054888923,0.10428387,0.57677817,0.049394947,266.7204,126.02419,16.34446,31.052958,171.74918,14.708499,0.18794098,0.20025674,16.371881,7.8520408,4.25,13.68669,6.4982486,3.4913259,4.4469757,45.106274,25.011726,8.2707024,2,0,0,2,12,44.951431,0,0,11.365152,186.84297,37.07843,0,2.3001001,36.0215,8.0299854,34.862103,20.926258,3.185575,5.9423227,0,88.215919,22.850374,111.84406,8.2114401,34.862103,0,36.0215,13.109866,0,107.08433,28.956244,111.84406,82.449997,0.74860781,297.77338,387.90271,2.8599999,3.7754648,-148.18359,-1033.6422,-32.647758,-8.8576603,8.8576603,-0.63119,39.487041,6.0191607,-0.47074834,32.047585,0.0050058668,-0.88857651,0.31409895,2.765543,0.5838871,-1.6643522,32.518333,3.5401063,-150.02426,-1026.7515,-29.46913,-8.9863901,8.9863901,-0.56620997,0.20356971,3210.158,3.3248696,4.9427333,-136.68573,-1012.3361,-28.898239,-8.8679504,8.8679504,-1.0928,522.78418,391.1998,131.58441,496.89145,25.892757,609.88049,205.00851,259.61539,404.87198,0.74830073,0.2516993,0.9504714,0.049528576,1.1666008,0.39214748,322.88763,1.0227708,0.16686702,2.7014556,2.1502018,1.1035273,283.92188
mol2260,O=[N+]([O-])C=Cc1cc(OC)c(OC)cc1[N+](=O)[O-],168.5,9,0.44444445,0.80000001,5,2.9548578,8.0639601,611,26,6,28,50.6576,1.8092,10,7,0.25,6,28,3,8,0.2857143,19,0,9.6533184,6.309401,4.7135563,2.2767091,0,254.198,18,0,0,10,0,0,0,2,6,0,0,18,13.706742,7.1378284,8.4896011,3.2079082,0,0.50325835,5.1699252,84,2.676177,1.7400752,-1.7400752,0.16148023,0.19844955,74.505119,48.65308,21.182425,0,16.745916,6.6995511,0,12.254904,0,0,0,0,67.862099,5.0075121,0.61917347,0.33657944,0.28812397,0.38082656,0.66342056,0.092702582,156.59554,85.124512,72.869606,96.315079,167.7861,23.445467,1.7410001,-1.739,1.7410001,-1.739,0.1614015,0.19838987,0.61917347,0.33657944,0.28812397,0.38082656,0.66342056,0.092702582,156.59554,85.124512,72.869606,96.315079,167.7861,23.445467,0.1614015,0.19838987,16.055555,7.5555553,4.5659928,11.731569,5.409502,3.2200193,3.5256636,31.27993,17.27607,5.9591627,0,0,0,0,9,0,0,0,0,149.30646,96.486198,0,1.8594,21.999775,14.171232,0,101.87002,3.185575,70.767738,0,52.500725,17.643185,13.243604,6.2228799,14.171232,21.999775,101.87002,13.672431,2.7567475,52.500725,17.643185,70.767738,110.1,0.877114,252.91061,289.8118,1.86774,7.8337598,-162.4641,-896.49799,-22.876141,-9.7516804,9.7516804,-1.49391,66.872559,19.011557,-3.0405567,33.799038,0.031663146,-13.684987,1.6249247,2.8537288,0.2330392,9.5516491,36.839596,8.1477003,-162.98993,-888.61755,-5.5494199,-9.6859398,9.6859398,-1.48614,1.3767021,2815.6047,3.3281262,7.9064651,-148.23094,-874.17017,-45.861649,-9.8441601,9.8441601,-1.53722,456.09631,275.08878,181.00752,265.14981,190.9465,478.92957,314.77209,94.081245,164.15747,0.60313749,0.39686251,0.58134609,0.41865391,1.0500623,0.69014394,254.10323,1.1837788,0.050764266,2.7788403,2.0179327,0.62609851,214.73438
mol2262,ON=Cc1ccc2ccccc2c1,169,8,0.5,1,4,2.6798565,7.0743032,248,17,10,22,31.524424,1.4329283,9,2,0.086956523,11,23,1,3,0.13043478,11,0,7.0132294,6.1188021,4.0622582,3.6040592,0,171.19899,13,0,0,11,0,0,0,1,1,0,0,14,9.0960121,7.388905,6.3981781,5.1910715,0,0.64772749,4.8073549,64,1.8636314,0.83020216,-0.83020216,0.29705161,0.32032156,0,50.869003,0,0,10.324173,0,0,18.880524,73.529427,10.885262,0,0,11.166143,0,0.8776558,0.65162766,0.063568778,0.12234422,0.34837231,0.058775444,154.16422,114.46135,11.166143,21.490316,61.193176,10.324173,0.82999998,-0.82800001,0.82999998,-0.82800001,0.29759037,0.32125604,0.8776558,0.65162766,0.063568778,0.12234422,0.34837231,0.058775444,154.16422,114.46135,11.166143,21.490316,61.193176,10.324173,0.29759037,0.32125604,9.5510206,4.4814816,2.2684309,6.2909389,2.836247,1.3871909,1.372512,27.263138,9.8388634,5.2689295,2,0,0,1,11,10.885262,0,0,0,137.58459,0,16.965525,2.6479001,0,0,42.818459,0,3.185575,19.399862,0,128.64822,0,0,5.4170799,0,19.399862,25.604103,3.185575,5.1459289,123.50229,0,17.214357,32.59,0.70696539,175.65453,242.16037,3.3380001,0.74653131,-89.221573,-452.77948,43.268509,-8.7284803,8.7284803,-0.58655,35.913227,1.4895548,0.44739097,31.230558,0.00037546831,-3.0642879,0.22135137,2.9665987,0.033161659,0.0047882404,30.783167,0.8024475,-89.373695,-450.86493,32.700249,-8.6226597,8.6226597,-0.64236999,0.10352693,1459.6832,2.9199722,0.78204924,-82.19136,-440.57669,48.271358,-8.8528996,8.8528996,-0.74555999,374.88806,199.73959,175.14847,316.35159,58.53648,165.78386,145.02293,24.591125,20.760931,0.53279793,0.46720204,0.8438561,0.15614389,0.4422223,0.38684329,198.47154,0.96390742,2.3343571e-05,2.8849967,1.4581704,0.013938915,177.60938
mol2269,O=C1N(c2ccccc2)C(c2ccccc2)C1C(C)C,169,9,0.44444445,0.80000001,5,2.9260118,8.3843575,765,30,12,39,50.361412,1.2913183,19,5,0.12195122,12,41,1,5,0.12195122,28,0,11.861015,11.005553,7.1296215,6.2200847,0,265.35599,20,0,0,18,0,0,0,1,1,0,0,22,14.112519,12.53517,9.6983776,8.121027,0,0.49991596,5.4594316,106,1.7322373,1.3119659,-1.3119659,0.17836973,0.23149519,40.822639,50.065208,0,0,12.949531,0,0,26.718348,135.53459,0,0,0,13.566921,0,0.9051823,0.62869769,0.048512675,0.094817691,0.37130231,0.046305012,253.14078,175.81985,13.566921,26.516451,103.83738,12.949531,1.311,-1.313,1.311,-1.313,0.1784897,0.23153085,0.9051823,0.62869769,0.048512675,0.094817691,0.37130231,0.046305012,253.14078,175.81985,13.566921,26.516451,103.83738,12.949531,0.1784897,0.23153085,14.917356,6.405827,2.8450413,11.010665,4.6461635,2.0371714,2.5578675,46.251068,23.708933,8.2013884,1,0,0,0,16,13.566921,0,0,0,230.22702,19.649082,0,4.1422,3.1243138,5.2587838,23.862217,0,12.007167,0,0,176.43184,3.9819686,69.408775,8.1549997,23.862217,0,11.945906,7.1675434,2.7567475,176.43184,5.2587838,66.652031,20.309999,0.67076075,279.65723,395.60452,4.0830002,3.4991448,-134.07457,-964.26965,38.730289,-8.5537205,8.5537205,0.042089999,51.599827,14.722033,-0.75793946,35.207592,0.026452251,-0.46319827,-2.9316633,6.2551727,0.067690745,-1.6797583,35.96553,3.3244588,-134.35519,-955.41711,26.50668,-8.5569401,8.5569401,-0.13713001,0.59152859,2763.061,3.2268651,3.2245727,-124.91033,-945.58374,17.901091,-8.6150799,8.6150799,-0.11587,512.35553,311.82584,200.52974,482.53091,29.824636,408.80365,263.29553,111.29609,145.50812,0.60861218,0.39138785,0.94178921,0.05821082,0.79789054,0.51389223,312.82556,0.93599999,0.15745537,2.7576768,2.1458585,1.094264,283.5
mol2272,O=C(OC)C1Nc2ccccc2C1(C)C,169,7,0.42857143,0.75,4,2.5513561,7.5426445,329,25,6,30,43.583809,1.4527936,15,5,0.16129032,6,31,1,5,0.16129032,24,0,9.203248,7.8867512,5.0098724,3.6547005,1,205.25699,15,0,0,12,0,0,0,1,2,0,0,16,11.052042,8.6378279,7.0697155,4.5605135,0,0.59002918,5,80,2.1603746,1.207074,-1.207074,0.23215954,0.26288298,57.289524,34.123089,11.764974,0,0,14.708499,0,14.463444,74.260063,0,0,0,13.703812,2.503756,0.86124915,0.47092906,0.072739318,0.13875084,0.52907091,0.066011518,191.90109,104.93108,16.207567,30.916067,117.88609,14.708499,1.2079999,-1.207,1.2079999,-1.207,0.23178808,0.26263463,0.86124915,0.47092906,0.072739318,0.13875084,0.52907091,0.066011518,191.90109,104.93108,16.207567,30.916067,117.88609,14.708499,0.23178808,0.26263463,11.484375,4.1076388,1.8512397,9.076623,3.1870768,1.4147507,1.9285264,33.825893,19.932104,5.8756981,1,0,0,1,10,13.566921,0,0,5.6825762,166.6174,23.911806,0,1.9313,0,25.756214,38.844074,0,3.185575,35.383869,0,70.572739,0,69.408775,5.8894701,34.862103,0,0,7.1675434,20.767498,70.572739,7.7454643,102.0359,38.330002,0.70857376,222.81717,289.67627,2.075,4.1393366,-112.32725,-685.2583,-48.698971,-8.3536997,8.3536997,0.47261,64.728134,20.041883,3.0421064,27.435074,0.082892947,-1.5619709,0.44145924,4.7861009,0.50764948,11.940721,24.392967,3.7286735,-112.64807,-677.48499,-44.930519,-8.4582596,8.4582596,0.20223001,0.79406381,1485.2289,2.6899717,3.8308041,-104.1907,-670.14777,-61.428719,-8.2444696,8.2444696,0.35117999,402.27527,262.46661,139.80864,351.59537,50.67989,317.05969,168.74902,122.65799,148.31065,0.65245527,0.3475447,0.87401688,0.1259831,0.78816599,0.41948646,236.25932,0.96534741,0.15021236,2.4952137,1.464803,0.967076,212.625
mol2275,O=[N+]([O-])c1cccc(NCC(=O)c2ccccc2)c1,169,11,0.45454547,0.83333331,6,3.2805288,8.1693115,796,25,12,31,50.502678,1.6291187,12,5,0.15625,12,32,2,5,0.15625,18,0,10.075217,7.9032593,5.7320371,4.3356042,0,256.26099,19,0,0,14,0,0,0,2,3,0,0,20,13.664926,9.3804693,9.1647034,6.1910715,0,0.5023343,5.321928,92,1.6960828,1.4714497,-1.4714497,0.18526837,0.19754624,33.4179,64.139603,8.6190128,8.458519,0,6.6995511,0,12.254904,73.529427,0,0,0,47.634861,0,0.78671795,0.52371818,0.18698393,0.21328206,0.47628179,0.026298143,200.41936,133.41919,47.634861,54.334412,121.33459,6.6995511,1.472,-1.47,1.472,-1.47,0.18546195,0.19795918,0.78671795,0.52371818,0.18698393,0.21328206,0.47628179,0.026298143,200.41936,133.41919,47.634861,54.334412,121.33459,6.6995511,0.18546195,0.19795918,15.39,7.6952662,4.7950053,10.48488,5.1195741,3.1310635,2.8251641,37.247517,15.992484,7.1436334,1,0,0,1,12,13.566921,0,0,5.6825762,168.81253,55.78867,0,2.8896,0,30.783978,0,69.374588,27.047791,0,0,158.78867,0,5.513495,7.2358599,30.947832,0,50.935009,3.185575,23.524246,158.78867,24.12719,0,74.919998,0.76708734,254.75377,334.07016,2.868,8.5980005,-144.34053,-829.99744,25.779461,-9.0997,9.0997,-0.90890998,62.693432,11.412704,-0.58567357,42.630806,0.00078441569,-6.6076427,1.4762877,3.6237886,0.35576314,3.5490625,43.21648,8.1861429,-144.62599,-824.24872,42.98914,-9.3059101,9.3059101,-1.11933,1.6114011,4523.3237,4.2013378,8.085681,-132.05885,-809.46301,9.2479897,-9.1768703,9.1768703,-1.04807,479.87772,259.38123,220.49651,368.10413,111.77359,381.80917,324.12985,38.884724,57.679306,0.54051524,0.45948476,0.76707906,0.23292097,0.79563844,0.67544258,271.81094,1.0365759,0.0036661776,3.9776361,1.4755687,0.24084176,247.21875
mol2277,O=C(C)C=Cc1[nH0][nH0]c2cc(OC)c(OC)cc2c1c1oc(C)cc1,169.5,11,0.45454547,0.83333331,6,3.2170134,9.0306053,1417,40,15,43,67.560112,1.5711654,18,9,0.2,16,45,2,10,0.22222222,27,0,14.491522,11.964102,7.7103987,5.2260675,1,338.36301,25,0,0,19,0,0,0,2,4,0,0,27,17.974327,13.438793,12.028407,7.0873537,0,0.42433795,5.7548876,130,1.7750583,1.8533577,-1.8533577,0.08260978,0.24814093,77.796173,66.792274,33.834076,8.458519,0,0,0,111.02478,0,18.842079,0,0,13.566921,7.5112681,0.93760639,0.44681287,0.062393609,0.062393609,0.55318713,0,316.74789,150.94505,21.07819,21.07819,186.88104,0,1.8559999,-1.853,1.8559999,-1.853,0.082435347,0.24824609,0.93760639,0.44681287,0.062393609,0.062393609,0.55318713,0,316.74789,150.94505,21.07819,21.07819,186.88104,0,0.082435347,0.24824609,19.753086,8.792244,4.4659748,14.013529,6.1407213,3.0826442,3.442127,50.850273,27.703726,9.5020905,3,0,0,0,12,32.409,0,0,0,229.40181,63.202969,0,3.81762,21.999775,39.013626,23.862217,0,8.2055683,80.275085,0,101.56742,17.643185,77.138885,9.4796,33.369564,55.32579,0,18.692425,13.351498,88.215919,23.330795,137.41977,74.449997,0.74824846,337.82608,452.20673,3.3877399,6.6290207,-189.58675,-1344.2078,-8.6409302,-9.1624298,9.1624298,-1.46085,83.004814,16.390646,-3.267189,42.507423,0.026464703,-5.5646563,-0.58117098,5.6559553,0.093759246,19.005491,45.774612,6.0853543,-190.12056,-1332.9852,-52.310371,-9.1574001,9.1574001,-1.49239,1.1420883,5394.6665,3.9929223,6.3483315,-174.50688,-1320.5039,-31.221189,-9.2538004,9.2538004,-1.52557,598.21893,382.3118,215.90712,538.4223,59.796608,709.57068,400.0759,166.40468,309.49478,0.63908345,0.36091658,0.90004224,0.099957742,1.1861389,0.66877842,361.91821,1.033564,0.073873371,3.819499,2.132432,1.0381267,327.375
mol2282,S=C1C=C(OC(=C1)c1ccccc1)c1ccccc1,169.5,10,0.5,1,5,3.0491607,8.2050905,702,27,12,31,41.073666,1.324957,12,2,0.060606062,12,33,3,2,0.060606062,18,0,11.061196,9.4282036,6.4966884,5.4760675,0,264.34799,19,0,0,17,0,0,0,0,1,0,1,21,13.07914,11.372033,9.3264999,7.932653,0,0.51875818,5.3923173,98,1.5990169,1.0365992,-1.0365992,0.094136357,0.29726499,4.4170794,99.486183,0,0,0,0,0,24.509808,126.73364,0,0,0,0,2.503756,0.99028236,0.59672785,0.0097176461,0.0097176461,0.40327215,0,255.14671,153.74721,2.503756,2.503756,103.90326,0,1.036,-1.036,1.036,-1.036,0.094594598,0.2972973,0.99028236,0.59672785,0.0097176461,0.0097176461,0.40327215,0,255.14671,153.74721,2.503756,2.503756,103.90326,0,0.094594598,0.2972973,13.959184,6.6352043,3.5555556,9.8141584,4.5649123,2.4048762,2.3579357,41.623516,16.174484,8.0974369,1,0,0,0,14,31.384512,0,0,0,194.11902,23.605396,0,4.2406998,0,1.1421763,10.999887,0,6.37115,0,0,222.20506,0,45.192028,8.2522001,10.999887,0,0,6.37115,10.486856,211.71822,1.1421763,45.192028,41.32,0.72324026,257.65045,365.5051,3.967,5.0533519,-123.7419,-780.7597,79.436333,-8.3043499,8.3043499,-1.0391001,62.880329,3.4282475,1.0004919,41.28437,0.0036569636,-2.6426897,0.26739672,2.8623559,2.2555833,15.034302,40.283878,4.5233531,-125.3738,-779.1778,60.443241,-8.6547899,8.6547899,-0.87853003,0.42514402,3367.5127,3.569165,5.8951406,-116.02731,-765.16498,80.130211,-8.5819101,8.5819101,-1.48031,520.93237,319.69604,201.23633,515.40991,5.5224304,331.20511,208.48083,118.45972,122.72427,0.61369973,0.3863003,0.98939896,0.010601051,0.63579291,0.4002071,291.91425,1.0221903,0.13894063,3.3659694,1.6342335,1.2546564,258.60938
mol2283,O=C(OC1CCCCC(OC(=O)Nc2ccccc2)C1)Nc1ccccc1,169.5,16,0.5,1,8,3.7447426,9.1927414,2162,37,12,51,77.01593,1.5101162,24,8,0.1509434,12,53,2,8,0.1509434,39,0,15.09673,12.463737,9.2422619,6.9543605,0,368.43298,27,0,0,21,0,0,0,2,4,0,0,29,18.89913,14.070704,13.186673,8.7659864,0,0.40063059,5.8579812,132,1.3897736,2.3378572,-2.3378572,0.15625595,0.12919219,64.754272,60.994488,0,17.238026,0,0,38.399021,66.422241,90.932053,0,0,27.133842,5.0075121,0.27378201,0.80920607,0.51129395,0.087335788,0.1907939,0.48870605,0.10345811,300.34109,189.76942,32.415134,70.814156,181.38582,38.399021,2.3410001,-2.3380001,2.3410001,-2.3380001,0.15591627,0.12917022,0.80920607,0.51129395,0.087335788,0.1907939,0.48870605,0.10345811,300.34109,189.76942,32.415134,70.814156,181.38582,38.399021,0.15591627,0.12917022,21.702734,11.869978,8.0995131,16.786806,9.0843735,6.1499929,5.6480603,58.371033,33.30497,10.422654,2,0,0,2,17,27.133842,0,0,11.365152,254.04446,56.805637,0,5.1851001,0,50.654774,34.937073,0,0,0,0,176.43184,94.342026,53.237926,10.37524,69.724205,0,0,12.937299,41.534996,270.77386,14.633273,0,76.660004,0.72803491,371.15524,506.065,4.776,3.6123495,-204.46471,-1490.5745,-121.01451,-8.93853,8.93853,0.22829001,60.620167,17.772886,-11.069814,38.922199,0.0038246901,-0.51577234,0.32709277,4.2396779,0.55403012,-0.64551103,49.992012,3.5146112,-204.98769,-1476.3818,-99.034721,-8.8619804,8.8619804,0.1046,0.27864143,10832.678,5.4223638,3.7946429,-188.95238,-1464.425,-119.89876,-8.8586197,8.8586197,0.097630002,676.92328,433.86612,243.05714,612.00739,64.915878,1015.6806,568.26758,190.80898,447.41299,0.6409384,0.3590616,0.90410155,0.095898427,1.5004368,0.839486,405.9263,1.0250266,0.035537332,5.238646,1.8968961,0.98755538,359.4375
mol2284,O=C1N(C)C(=O)c2c1c(C)ccc2C,169.5,5,0.40000001,0.66666669,3,2.2442601,7.3660955,257,25,6,25,37.988911,1.5195564,11,3,0.11538462,6,26,2,3,0.11538462,18,0,8.4184103,7.1547008,4.4633589,3.1606836,0,189.21399,14,0,0,11,0,0,0,1,2,0,0,15,10.455666,7.878315,6.536581,4.1378636,0,0.61744827,4.9068904,76,2.2779388,1.0801337,-1.0801337,0.24250276,0.2573185,61.627163,12.947851,0,0,0,25.899061,0,41.912434,24.509808,0,0,0,27.133842,0,0.726677,0.48217291,0.13984342,0.273323,0.51782709,0.13347957,140.99725,93.556084,27.133842,53.032902,100.47408,25.899061,1.082,-1.08,1.082,-1.08,0.24214418,0.2574074,0.726677,0.48217291,0.13984342,0.273323,0.51782709,0.13347957,140.99725,93.556084,27.133842,53.032902,100.47408,25.899061,0.24214418,0.2574074,10.515555,3.5387523,1.4545455,7.5733685,2.4774191,0.99631399,1.3401721,29.398724,15.921277,5.3348899,2,0,0,0,9,27.133842,0,0,0,133.16751,25.899061,0,1.52924,0,13.641881,0,0,60.466732,32.897186,0,35.286369,0,66.652031,5.2340002,47.724434,3.1243138,0,12.7423,0,35.286369,10.517568,99.549217,37.380001,0.73515338,194.03017,257.38031,1.663,3.0418911,-104.3752,-575.84607,-36.480579,-9.81213,9.81213,-0.95953,34.64629,16.844501,-1.6630536,19.987585,0.00017137006,-1.6376679,-0.053096097,1.7689151,2.728689,-3.9017851,21.650639,3.2976117,-104.66557,-572.45959,-56.278969,-9.92764,9.92764,-1.0616699,0.37487793,1203.438,2.5219429,2.8695464,-96.387131,-561.87585,-61.794762,-9.8445396,9.8445396,-1.03622,380.35559,252.15874,128.19685,307.95691,72.398689,272.83575,138.45259,123.96188,134.38315,0.66295528,0.33704475,0.80965525,0.19034475,0.71731758,0.36400831,208.84355,0.99668276,0.037200708,2.2573259,2.0750589,0.43538138,189.84375
mol2285,Brc1ccc(NN=C(C#N)c2scc([nH0]2)c2ccccc2)cc1,169.5,14,0.5,1,7,3.5330789,8.722971,1353,31,17,34,57.433121,1.6892095,11,5,0.1388889,17,36,1,6,0.16666667,17,1,14.303849,9.2735023,8.4402199,4.7707257,0,383.27301,23,0,1,17,0,0,0,4,0,0,1,25,16.070704,11.242276,11.258351,6.932653,0,0.45137304,5.643856,116,1.4182253,1.4103441,-1.4103441,0.12850273,0.18204977,8.9517593,58.029022,20.299505,35.079182,0,0,0,51.228157,119.13033,0,31.038883,0,5.6825762,0,0.98275077,0.62858278,0.017249228,0.017249228,0.37141722,0,323.75684,207.07996,5.6825762,5.6825762,122.35947,0,1.41,-1.411,1.41,-1.411,0.12836879,0.18214032,0.98275077,0.62858278,0.017249228,0.017249228,0.37141722,0,323.75684,207.07996,5.6825762,5.6825762,122.35947,0,0.12836879,0.18214032,17.811199,8.909091,4.9886622,13.900309,6.8689027,3.8109214,4.1512985,47.604725,18.235277,9.7688465,3,0,0,1,15,32.846104,0,0,9.4210396,248.20673,28.774267,0,4.9856839,0,37.430504,0,47.661102,0.92957383,16.663008,0,183.6021,0,79.988525,9.8188696,0,64.507896,0,17.531321,29.642403,174.60468,2.7567475,77.231781,61.07,0.88527524,329.43942,432.94217,4.585,2.2750642,-160.4312,-1004.3093,178.35614,-8.6244097,8.6244097,-1.16883,63.394627,12.802251,1.3739216,42.846867,0.0004481698,-3.6132705,0.5459075,3.4114759,0.47599456,3.7876754,41.472946,2.1158595,-161.75667,-1006.0926,154.49374,-8.90063,8.90063,-1.29081,0.5291751,10613.489,5.2622924,2.0291526,-146.04301,-977.64935,179.68269,-8.9150295,8.9150295,-1.51586,598.41156,270.68213,327.72943,594.43542,3.9761536,381.6618,462.42624,57.047314,80.764442,0.45233437,0.5476656,0.99335551,0.006644513,0.63779145,0.77275616,350.41321,1.181403,7.1404669e-05,4.8885446,1.5870073,0.041308828,324.42188
mol2288,O=[N+]([O-])c1ccc(cc1)C=NC1C(N=Cc2ccc([N+](=O)[O-])cc2)C2(C)CCC1C2(C)C,170,17,0.47058824,0.8888889,9,3.7938824,9.6950512,3194,55,12,58,91.512367,1.5777994,26,9,0.14754099,12,61,4,11,0.18032786,45,0,18.341614,14.919767,10.686209,8.4759035,0,434.496,32,0,0,24,0,0,0,4,4,0,0,35,23.095648,16.526733,15.130866,10.338302,0,0.3597711,6.129283,176,1.3343124,2.107193,-2.107193,0.12868384,0.13537918,142.22685,65.532623,0,0,0,13.399102,0,70.839325,56.243034,0,0,0,79.227249,0,0.78331405,0.48263147,0.18534069,0.21668595,0.5173685,0.031345263,334.84183,206.3096,79.227249,92.62635,221.15857,13.399102,2.115,-2.1070001,2.115,-2.1070001,0.12813239,0.13526341,0.78331405,0.48263147,0.18534069,0.21668595,0.5173685,0.031345263,334.84183,206.3096,79.227249,92.62635,221.15857,13.399102,0.12813239,0.13526341,25.103674,9.9323606,4.8977294,18.876293,7.3950386,3.621192,4.3622165,67.184616,33.575382,11.940682,2,0,0,0,24,11.365152,0,0,0,314.99008,81.2612,0,5.2343001,0,14.171232,42.392651,101.87002,10.781946,33.57106,0,141.14548,37.736813,105.49154,12.35688,14.171232,33.57106,106.28081,14.335087,5.513495,178.88228,0,134.40675,116.36,0.75445163,427.46817,575.90967,5.9419999,6.8605299,-239.59659,-1931.6523,258.18179,-8.8713799,8.8713799,-1.57793,298.39328,149.00841,-3.1530964,98.229301,0.0096890703,-7.6259217,1.3094692,37.188274,0.37824571,12.687057,101.37461,6.1262083,-240.09373,-1910.0903,302.8461,-9.6074696,9.6074696,-1.69698,1.5203193,11807.089,5.2128897,6.9895768,-219.19815,-1893.8187,205.90469,-9.0850496,9.0850496,-1.67863,718.50403,429.69232,288.81174,545.22089,173.2832,908.79926,608.52631,140.8806,300.27298,0.59803742,0.40196255,0.75882781,0.24117219,1.2648492,0.84693509,454.52557,1.0456004,0.10235787,3.6955795,2.9684694,1.1823422,415.54688
mol2292,O=[N+]([O-])C=1C=CC=2C(=NC(c3ccccc3)=C=2OC(=O)OCC)C=1,170,11,0.45454547,0.83333331,6,3.2391615,8.9017773,1309,37,6,37,61.54755,1.6634473,13,7,0.17948718,6,39,7,7,0.17948718,26,0,12.761578,9.8259087,7.2469649,5.1058245,0,325.29999,24,0,0,17,0,0,0,2,5,0,0,26,17.104084,11.405413,11.596556,6.9899297,0,0.43739632,5.7004399,124,1.7106774,1.96117,-1.96117,0.21017556,0.14895959,39.514507,61.633186,13.399102,8.458519,0,6.6995511,20.958479,31.002581,63.483059,0,0,21.753254,36.434803,0,0.7169944,0.50331372,0.19182642,0.28300563,0.49668628,0.091179207,217.49095,152.67369,58.188057,85.846085,150.66335,27.65803,1.8609999,-1.859,1.8609999,-1.859,0.22514777,0.15707369,0.7169944,0.52391779,0.19182642,0.28300563,0.47608221,0.091179207,217.49095,158.92368,58.188057,85.846085,144.41336,27.65803,0.22514777,0.15707369,18.781065,8.5895061,4.4114585,13.117162,5.897192,2.9914787,3.2231009,44.798309,21.57769,8.5457401,2,0,0,0,13,19.249496,0,0,0,186.37999,88.454216,0,3.2527001,0,19.645681,21.999775,71.861267,3.185575,29.502806,0,141.14548,0,57.188232,8.58424,52.947609,16.78553,50.935009,15.902852,0,141.14548,33.486324,33.326015,93.709999,0.80321318,303.33704,404.99832,4.2309999,7.9719672,-189.28975,-1241.2938,5.9977999,-9.4861403,9.2002897,-6.1064301,176.52322,72.682251,-5.9980545,33.007706,2.2670958,-4.9266486,-2.7241187,38.942612,59.864765,32.347683,39.00576,7.8483491,-189.77025,-1232.0608,-8.9600201,-9.4269104,9.2112703,-6.0367498,1.2058204,5066.4995,3.9464989,7.6790276,-173.53807,-1213.5656,-23.786369,-9.55231,9.3069801,-6.1830502,564.70807,314.80939,249.89867,427.22705,137.48099,617.02637,489.80139,64.910713,127.225,0.55747283,0.4425272,0.75654501,0.24345498,1.0926467,0.86735332,325.25751,1.1047013,0.04075148,3.2343526,2.7838902,0.65291864,294.46875
mol2296,O=C1NC(C)=C(C(=O)OCC(C)C)C(N1)c1occc1,170.2,9,0.44444445,0.80000001,5,3.0247421,8.3724937,794,28,5,38,61.059628,1.6068323,18,8,0.20512821,5,39,3,8,0.20512821,31,0,11.726851,9.0938578,6.4751902,4.0956411,0,278.30798,20,0,0,14,0,0,0,2,4,0,0,21,14.698306,9.8698788,9.4860706,4.8818808,0,0.48464775,5.3923173,100,2.0386765,2.1283021,-2.1283021,0.15086731,0.21865894,49.353413,56.991646,15.869866,17.238026,0,14.708499,17.440542,43.257484,37.495354,0,0,13.566921,13.566921,5.2812943,0.77327603,0.39740136,0.1138292,0.22672397,0.60259861,0.11289477,220.2058,113.16798,32.415134,64.564178,171.60199,32.14904,2.128,-2.1289999,2.128,-2.1289999,0.15084587,0.2184124,0.77327603,0.39740136,0.1138292,0.22672397,0.60259861,0.11289477,220.2058,113.16798,32.415134,64.564178,171.60199,32.14904,0.15084587,0.2184124,16.371881,7.3198571,4.25,12.73939,5.6147604,3.2259326,3.5764313,42.050274,26.745726,7.4083409,2,0,0,2,10,27.133842,0,0,11.365152,175.07591,52.314625,0,2.2021999,36.0215,12.57542,34.862103,20.926258,9.8596172,15.449669,0,55.192799,3.9819686,123.84026,7.1724401,68.231667,0,40.432297,15.373112,0,55.192799,33.501678,99.978043,80.57,0.75903153,284.76996,366.66196,1.411,3.723175,-161.96611,-1076.9261,-108.68149,-9.34515,9.34515,-0.14151999,24.503515,7.6607585,-7.0440874,13.162071,0.10828455,-5.0722094,0.20446481,1.3917109,0.70275629,1.9762247,20.20616,3.4050448,-162.51985,-1068.9056,-122.99238,-9.3253899,9.3253899,-0.25955001,0.77047449,3012.0527,3.2897921,3.471601,-148.96672,-1055.7893,-128.13795,-9.19734,9.19734,-0.26230001,508.6008,350.02908,158.57172,412.71973,95.881073,744.86188,337.59918,191.45737,407.2627,0.68821967,0.3117803,0.8114807,0.18851931,1.4645315,0.66378027,309.49313,1.0555089,0.12074445,2.8940506,2.0692711,1.0056335,263.67188
mol2297,Brc1cccc2c1c(Br)ccc2C(Br)=Cc1ccccc1,170.5,10,0.5,1,5,3.1413634,8.4945736,914,34,16,32,42.132713,1.3166473,11,2,0.05882353,17,34,1,3,0.088235296,16,0,15.742736,9.850853,8.8386755,5.8927345,0,466.99799,21,0,3,18,0,0,0,0,0,0,0,23,14.819627,11.819627,10.164703,8.4326534,0,0.48250595,5.523562,110,1.6359057,0.77592754,-0.77592754,0.081787363,0.07954742,8.9651632,46.919247,0,0,0,0,0,174.26488,98.03923,0,0,0,0,0,1,0.82971859,0,0,0.17028143,0,328.18851,272.30411,0,0,55.884411,0,0.77600002,-0.778,0.77600002,-0.778,0.081185564,0.079691514,1,0.82971859,0,0,0.17028143,0,328.18851,272.30411,0,0,55.884411,0,0.081185564,0.079691514,15.879017,7.0507812,3.5045972,15.874881,7.0488496,3.5036008,5.3285546,48.164722,15.895277,9.8535471,0,0,0,0,21,0,0,0,0,320.35876,0,0,7.4043999,0,0,0,0,6.37115,0,0,190.74309,17.643185,137.86227,10.4036,0,0,0,6.37115,14.311242,176.43184,17.643185,137.86227,0,1.0475966,328.18851,445.78036,8.1990004,2.7902865,-152.38393,-939.42072,107.00817,-8.8711004,8.8711004,-1.00363,82.046715,8.302043,0.43328771,51.350559,0.0032063066,-0.25475079,0.45853919,8.95049,0.022108382,12.981874,50.917274,2.6480927,-151.66689,-934.21167,97.123497,-8.8929596,8.8929596,-1.06757,0.33211371,7764.0732,4.0774374,1.8727891,-145.73225,-928.86749,106.28665,-9.0296297,9.0296297,-1.10598,563.91693,199.86902,364.04794,563.91693,0,155.09836,283.22928,164.17892,128.13094,0.35442987,0.6455701,1,0,0.27503759,0.50225353,342.3515,1.4155476,0.029682105,3.5469356,1.8351163,0.61108363,329.90625
mol2298,[nH0]1c(C)ccc2cc3NC(C)CCc3cc12,170.5,9,0.44444445,0.80000001,5,2.8030808,7.6960397,414,25,10,32,40.697033,1.2717823,16,2,0.05882353,11,34,0,2,0.05882353,23,0,9.7481785,8.8009653,5.8904247,4.9045362,0,212.29599,16,0,0,14,0,0,0,2,0,0,0,18,11.120955,9.7067423,7.7203469,6.0873537,0,0.58587331,5.1699252,88,1.6779921,0.85066283,-0.85066283,0.15044139,0.33506688,65.672852,23.761095,8.6190128,0,0,0,0,93.871231,12.254904,0,0,0,5.8194671,0,0.97228807,0.53307796,0.027711937,0.027711937,0.46692204,0,204.17909,111.9456,5.8194671,5.8194671,98.052956,0,0.84799999,-0.84899998,0.84799999,-0.84899998,0.1509434,0.33568904,0.97228807,0.53307796,0.027711937,0.027711937,0.46692204,0,204.17909,111.9456,5.8194671,5.8194671,98.052956,0,0.1509434,0.33568904,11.111111,4.3491125,2.2041523,8.4428749,3.2387052,1.6166207,1.7089989,37.50869,19.471312,6.5597229,1,0,0,1,11,5.6825762,0,0,5.6825762,164.7845,20.098654,0,3.2897899,0,34.79628,3.9819686,0,5.9423227,18.868406,0,75.289841,18.868406,69.408775,6.7885699,0,16.78553,0,9.9242916,25.4846,108.30955,0,66.652031,24.92,0.67108262,209.99857,316.34854,2.898,2.6027312,-105.23368,-668.19012,35.088821,-8.1211901,8.1211901,-0.23963,46.066315,7.1614046,-1.6983796,35.271408,0.029468527,0.43468058,0.3349368,3.3484006,0.050473988,-0.079302892,36.969788,2.0948744,-105.42686,-664.95972,26.02746,-8.3913498,8.3913498,-0.46904999,0.19550559,2159.5916,3.1894433,2.1918511,-96.71579,-652.72211,22.81669,-8.32481,8.32481,-0.48552001,448.65976,313.70999,134.94975,436.38684,12.272916,266.02609,114.57233,178.76025,151.45375,0.69921583,0.30078417,0.9726454,0.027354617,0.59293503,0.25536576,247.07957,0.91828495,0.024515377,3.4718692,1.4891239,0.54360402,231.1875
mol2300,O1C(c2ccccc2)C2C(C)=CC1(C)C(C#N)(C#N)C2(C#N)C#N,170.5,9,0.44444445,0.80000001,5,2.8612835,8.9424677,1081,55,6,38,57.407654,1.5107278,14,7,0.175,6,40,1,7,0.175,29,4,13.315905,11.118802,7.521646,6.1873927,0,314.34799,24,0,0,19,0,0,0,4,1,0,0,26,17.587576,12.880469,11.448766,7.8585372,0,0.43739632,5.7004399,134,2.0922074,1.6415192,-1.6415192,0.12559821,0.21836239,29.857702,115.96066,0,0,0,0,0,39.703896,75.737961,0,70.969955,0,0,2.503756,0.99252015,0.56437534,0.0074798395,0.0074798395,0.43562466,0,332.23016,188.91557,2.503756,2.503756,145.81836,0,1.64,-1.641,1.64,-1.641,0.12560976,0.21815966,0.99252015,0.56437534,0.0074798395,0.0074798395,0.43562466,0,332.23016,188.91557,2.503756,2.503756,145.81836,0,0.12560976,0.21815966,18.781065,6.6222486,2.3333333,12.499553,4.3217921,1.5013521,2.2508531,47.9771,19.860897,8.9684238,5,0,0,0,19,73.473717,0,0,0,249.95003,0,0,3.255336,0,0,10.999887,190.64441,7.5963712,3.185575,0,105.85911,6.4686494,66.652031,8.3348999,10.999887,124.23743,4.4107962,79.246788,0,105.85911,0,66.652031,104.39,0.73545378,334.73392,427.42047,1.402,2.5153375,-163.40417,-1125.8861,165.85626,-9.32862,9.32862,-2.5716901,260.93399,109.72787,-2.8419261,85.159035,0.035688583,-6.1055436,-1.8733767,55.24205,0.280637,12.686557,87.992195,5.3915329,-163.21831,-1222.3138,346.61423,-9.8063803,9.8063803,-0.57988,0.59903729,3305.7556,3.2428737,5.6403995,-147.31946,-1202.1812,311.94513,-10.03168,10.03168,-0.99172002,520.87164,238.57262,282.29904,514.42206,6.449595,391.25909,463.25272,43.726414,71.993622,0.45802572,0.54197425,0.98761767,0.012382312,0.75116217,0.8893798,328.29141,1.0179251,0.24505992,2.6818643,1.6625546,1.3276174,308.8125
mol2301,Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C,170.5,16,0.5,1,8,3.6787226,10.476874,5262,73,28,65,113.94343,1.7529758,24,12,0.17391305,28,69,2,12,0.17391305,39,0,24.692497,17.71266,14.849423,9.2605247,0,634.50702,41,0,1,30,0,0,0,3,6,0,1,45,29.310825,20.405048,19.628265,12.610957,0,0.30124658,6.4918532,222,1.42586,3.4064631,-3.4064631,0.09900108,0.13686264,67.359032,94.539726,0,6.6995511,8.458519,19.342672,18.893101,129.77246,124.50597,0,9.4210396,0,27.133842,40.422638,0.79095954,0.60608697,0.12360564,0.20904048,0.39391303,0.085434847,432.29776,331.25595,67.55648,114.25077,215.2926,46.69429,3.405,-3.4070001,3.405,-3.4070001,0.098972097,0.13677722,0.79095954,0.60608697,0.12360564,0.20904048,0.39391303,0.085434847,432.29776,331.25595,67.55648,114.25077,215.2926,46.69429,0.098972097,0.13677722,32.395061,13.966942,6.8241968,25.441702,10.899002,5.3008637,6.7631507,82.865028,41.730968,16.032877,6,0,0,0,24,79.456665,0,0,0,376.66614,73.342659,0,6.2204399,0,99.640938,17.879154,20.926258,62.365826,12.835588,0,243.80765,0,145.93214,15.46838,116.63013,38.036175,3.1014678,14.641393,14.446248,229.36139,34.359333,152.8114,121.36,0.85860783,546.54852,738.99512,5.6230001,7.732307,-314.60339,-2902.6453,38.88118,-9.3643198,9.3643198,-0.97872001,90.292519,14.894052,-6.0082917,57.113045,0.13563013,-11.779176,-0.26967612,6.8031425,2.4205353,11.616326,63.121338,8.7730103,-316.34534,-2856.1533,92.879387,-9.65907,9.65907,-1.58657,1.8680589,18066.99,5.3361092,8.0529051,-290.81409,-2844.9656,-0.76274002,-9.4095201,9.4095201,-1.05558,865.70099,447.19666,418.50433,759.21918,106.48178,1522.7046,1425.8442,28.692303,96.860283,0.5165717,0.48342827,0.87699938,0.12300065,1.7589267,1.6470401,582.67438,1.182403,0.27259532,4.0723467,2.7496319,2.126199,536.625
mol2302,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.N=1c2ccccc2C(C)(c2ccccc2)C=1C,170.5,8,0.5,1,4,2.6393285,8.8295107,864,55,18,51,88.476059,1.7348248,18,7,0.13207547,18,53,4,7,0.13207547,31,0,17.536411,12.850853,9.5798206,7.1427345,1,450.40698,33,0,0,22,0,0,0,4,7,0,0,35,24.336134,14.896976,15.56731,9.709362,0,0.3442024,6.129283,172,8.6733696e-09,2.7753234,-2.7753234,0.11302806,0.12589417,32.291866,90.212708,0,0,18.782692,6.6995511,13.399102,54.167339,98.03923,0,0,0,107.47572,7.7675405,0.64059758,0.62366498,0.2687352,0.35940242,0.37633505,0.090667218,274.71115,267.44983,115.24326,154.1246,161.38593,38.881344,2.7750001,-2.7709999,2.7750001,-2.7709999,0.11315315,0.12594731,0.64059758,0.62366498,0.2687352,0.35940242,0.37633505,0.090667218,274.71115,267.44983,115.24326,154.1246,161.38593,38.881344,0.11315315,0.12594731,27.585306,11.823145,6.0491495,19.236397,8.144352,4.1298399,4.7475142,60.736275,24.765726,11.558351,2,0,0,1,19,5.6825762,0,0,0,249.21152,143.74942,13.566921,5.2154002,25.385227,24.013596,0,152.80502,6.37115,16.78553,0,194.07503,0,82.922447,12.0177,21.256849,42.170757,152.80502,11.614578,11.02699,194.07503,2.7567475,66.652031,170.05,0.82459706,428.83575,546.21466,5.7680001,2.2107034,-265.52994,-2125.9573,80.840889,-9.18536,9.18536,-2.2441599,90.485352,22.933149,-17.378521,46.508522,0.065406367,-10.890068,0.80410248,8.2195997,4.8952355,11.954568,63.887043,2.4980481,-266.15195,-2092.2734,101.95745,-9.1938,9.1938,-2.36322,0.57194459,8649.0176,4.3820853,2.4209328,-241.9113,-2081.8389,22.666929,-9.4379597,9.4379597,-2.2404799,655.05383,287.16449,367.88934,407.52527,247.52855,796.88141,1019.4213,80.724854,222.53992,0.43838304,0.56161696,0.62212485,0.37787515,1.2165129,1.5562406,447.89374,1.1297686,0.14370251,3.8203182,1.8718228,1.4482106,398.67188
mol2303,Clc1ccc(cc1)c1oc(cc1)C=CC(=O)c1oc(C)cc1,170.5,14,0.5,1,7,3.546293,8.5749207,1235,28,16,35,51.605652,1.4744473,13,5,0.13513513,16,37,2,6,0.16216215,19,0,12.632141,10.273502,7.1409855,5.5534182,1,312.75198,22,0,0,18,1,0,0,0,3,0,0,24,15.526733,12.112519,10.614194,7.8264999,0,0.46637034,5.5849624,114,1.3651969,1.557999,-1.557999,0.14181657,0.29315299,19.524445,42.653858,25.375559,8.458519,8.458519,0,0,141.29672,29.581947,0,0,0,13.566921,5.0075121,0.90802741,0.64456493,0.063194677,0.091972597,0.35543507,0.028777914,266.89105,189.45309,18.574432,27.032953,104.4709,8.458519,1.561,-1.559,1.561,-1.559,0.14157592,0.29313663,0.90802741,0.64456493,0.063194677,0.091972597,0.35543507,0.028777914,266.89105,189.45309,18.574432,27.032953,104.4709,8.458519,0.14157592,0.29313663,16.84375,7.7134986,4.5211182,12.027694,5.4119263,3.1317458,2.9587724,44.934307,19.421692,8.7181826,1,0,0,0,14,13.566921,0,0,0,223.80363,47.30011,0,5.42382,0,5.6876111,0,0,40.208679,19.014692,0,170.92366,17.643185,72.474655,8.6303501,42.876907,0,0,16.346462,12.135002,158.78867,23.330795,72.474655,43.349998,0.77571893,293.92401,403.17694,4.1030002,3.8649976,-165.41104,-1001.4774,14.28377,-8.49335,8.49335,-0.91786999,37.974297,8.183857,-2.508693,22.561935,0.05355861,-4.2322807,-0.021531623,2.3685985,0.10388812,4.827877,25.070629,4.0470147,-164.92905,-992.31976,-25.01581,-8.5949497,8.5949497,-0.86940998,1.0508267,7673.9082,4.9534554,3.3329148,-152.9622,-982.71008,-7.4844899,-8.5485296,8.5485296,-0.91610998,576.67963,285.86258,290.81705,544.1048,32.574795,446.23148,453.38376,4.9544573,7.1522737,0.49570432,0.50429565,0.94351315,0.056486819,0.77379447,0.78619695,329.55011,1.0620888,0.020060651,4.7872877,1.3783082,0.67805046,294.46875
mol2304,O=C(O)C1CCC(CC1)C(=O)O,170.5,7,0.42857143,0.75,4,2.6133058,6.8320513,206,15,0,24,35.01955,1.4591479,12,4,0.16666667,0,24,2,4,0.16666667,22,0,6.6940513,4.9831276,4.0658054,3.2103434,0,172.17999,12,0,0,8,0,0,0,0,4,0,0,12,9.1378279,5.1378284,5.6090608,3.2996597,0,0.65002245,4.5849624,56,2.3044381,1.3537624,-1.3537624,0.19405246,0.24454756,42.653858,0,0,0,20.648346,29.416998,0,34.805252,0,0,0,0,27.133842,15.535081,0.45512414,0.45521262,0.25070846,0.54487586,0.54478735,0.2941674,77.459114,77.474174,42.668922,92.734268,92.7192,50.065342,1.352,-1.352,1.352,-1.352,0.19452663,0.24482249,0.45512414,0.45521262,0.25070846,0.54487586,0.54478735,0.2941674,77.459114,77.474174,42.668922,92.734268,92.7192,50.065342,0.19452663,0.24482249,10.083333,4.296875,2.7777777,8.5626669,3.5896249,2.2908149,2.5613968,25.289516,15.034484,4.2085094,4,0,0,4,6,0,0,0,0,67.651054,29.416998,54.267685,0.96200001,0,15.490929,47.724434,50.770454,8.8215923,0,0,0,75.473625,0,4.07196,47.724434,0,59.592045,0,0,75.473625,15.490929,0,74.599998,0.80145043,170.19337,214.83549,0.60600001,7.9069476,-107.24569,-549.81854,-201.62801,-10.85394,10.85394,0.51577997,21.048359,8.5904026,-5.42098,16.86977,0.06001984,-6.3994012,0.30520082,2.0263655,7.3548508,-6.8034,22.290751,7.0142183,-107.67381,-537.67511,-183.18195,-11.08605,11.08605,0.52617002,1.2255043,913.61761,2.3035142,8.0712461,-100.13943,-541.41626,-195.14394,-10.70543,10.70543,0.34793001,329.47385,205.19836,124.27549,180.29796,149.17589,277.42819,168.02046,80.922882,109.40774,0.62280625,0.37719378,0.54722995,0.45277005,0.84203404,0.50996596,177.10759,1.1212373,0.45221236,1.7311116,1.194909,1.1641161,153.5625
mol2307,O=C(O)C(=Cc1ccccc1)c1ccccc1,170.5,9,0.44444445,0.80000001,5,2.9213493,7.8869691,528,22,12,29,37.258541,1.2847773,12,4,0.13333334,12,30,2,5,0.16666667,16,0,9.206315,8.350853,5.3264484,4.8987174,0,224.25899,17,0,0,15,0,0,0,0,2,0,0,18,12.087576,10.087576,8.2708569,7.1161566,0,0.54234898,5.1699252,82,1.8776634,1.2495054,-1.2495054,0.23355289,0.26208392,0,49.127785,0,0,10.324173,14.708499,0,16.671984,122.54904,0,0,0,13.566921,7.7675405,0.80245429,0.68404168,0.090894811,0.19754574,0.31595832,0.10665093,188.3488,160.55548,21.334461,46.367134,74.160461,25.032671,1.25,-1.249,1.25,-1.249,0.23360001,0.26180944,0.80245429,0.68404168,0.090894811,0.19754574,0.31595832,0.10665093,188.3488,160.55548,21.334461,46.367134,74.160461,25.032671,0.23360001,0.26180944,13.432098,6.8052931,4,8.8478317,4.3527679,2.4986548,2.2654445,36.005516,14.076484,6.8280811,2,0,0,2,14,0,0,0,0,180.51906,14.708499,27.133842,3.3118,0,7.7454643,23.862217,25.385227,6.37115,0,0,179.61742,17.643185,0,6.8390799,23.862217,0,25.385227,6.37115,3.185575,176.43184,25.388649,0,37.299999,0.69877702,234.71594,320.93069,3.9330001,4.3253121,-118.1839,-696.62054,-17.66897,-9.4061899,9.4061899,-0.48851001,57.993793,3.451097,0.13941671,35.88504,0.018329434,-3.9585509,0.4737452,2.9168274,0.1425297,15.248754,35.745621,4.1467447,-118.40405,-692.23468,-21.097561,-9.27635,9.27635,-0.51793998,0.65415251,2332.0183,3.2247128,4.1753702,-110.50697,-683.72729,-21.026979,-9.5077295,9.5077295,-0.58603001,445.05157,237.22514,207.82643,372.25012,72.801453,296.53143,259.57523,29.398705,36.956207,0.53302842,0.46697158,0.83642018,0.16357982,0.66628551,0.58324748,255.03685,0.98440164,0.12182862,3.2632813,1.1713365,1.1390144,227.8125
mol2308,Clc1ccc(cc1)c1[nH0]c(sc1)C(C#N)=Cc1sccc1,170.5,12,0.5,1,6,3.347429,8.4671841,1006,27,16,30,50.677391,1.6892464,9,4,0.125,16,32,1,5,0.15625,14,1,13.173963,8.6961527,8.2694597,4.3927345,0,328.84698,21,0,0,16,1,0,0,2,0,0,2,23,14.656489,10.53517,10.258351,6.3409014,0,0.48250595,5.523562,108,1.4830868,1.1788267,-1.1788267,0.15255879,0.21914791,17.460745,43.031178,20.299505,39.521236,0,0,0,38.973251,97.017128,14.230966,17.742489,0,5.6825762,0,0.98066884,0.5907163,0.019331181,0.019331181,0.40928373,0,288.27649,173.64641,5.6825762,5.6825762,120.31267,0,1.177,-1.179,1.177,-1.179,0.15293118,0.21882951,0.98066884,0.5832032,0.019331181,0.019331181,0.4167968,0,288.27649,171.43787,5.6825762,5.6825762,122.5212,0,0.15293118,0.21882951,15.879017,7.5130072,4.0500002,12.728726,5.9511862,3.1788225,3.6071916,44.341137,16.798862,9.2193985,2,0,0,0,17,23.425066,0,0,0,248.75269,15.375164,0,5.6154842,0,16.78553,0,47.661102,2.2879751,0,0,150.11963,17.643185,101.70402,9.0703001,0,47.844887,0,18.889721,12.628504,137.49113,17.643185,101.70402,36.68,0.83689433,293.95908,392.93729,4.6059999,0.82144082,-145.09023,-877.21613,137.13341,-8.7723398,8.7723398,-1.25623,43.576656,7.9715242,-0.19521295,28.724155,0.013170213,-1.9480193,-0.12273296,3.399147,0.11913262,3.5913913,28.919369,1.3838747,-147.25833,-875.91522,122.00835,-9.0584202,9.0584202,-1.37288,0.23864333,6392.7822,4.4090805,1.4078683,-131.99847,-851.53912,148.04713,-9.0415096,9.0415096,-1.63726,550.62988,271.58051,273.47995,547.06293,3.5669503,319.65024,322.43286,1.8994595,2.7826238,0.49321789,0.49666747,0.99352205,0.006477945,0.58051741,0.58557099,316.44147,1.1362816,0.015543635,4.0867815,1.7314824,0.50951588,289.40625
mol2310,O1C(C)=CC(C)=CC1c1ccccc1,170.5,7,0.42857143,0.75,4,2.656384,7.3133421,298,18,6,28,33.197254,1.1856161,14,3,0.10344828,6,29,2,3,0.10344828,21,0,8.52705,8.1188021,4.8385439,4.3987174,0,186.254,14,0,0,13,0,0,0,0,1,0,0,15,9.9662552,9.2591486,6.7540202,5.9375238,0,0.61744827,4.9068904,70,1.8997765,0.83647871,-0.83647871,0.12966466,0.40328166,25.592316,42.581608,4.9049287,0,0,0,0,66.422241,61.274521,0,0,0,0,2.503756,0.98768318,0.64050043,0.012316824,0.012316824,0.3594996,0,200.77562,130.20052,2.503756,2.503756,73.07885,0,0.838,-0.83700001,0.838,-0.83700001,0.12887828,0.40262842,0.98768318,0.64050043,0.012316824,0.012316824,0.3594996,0,200.77562,130.20052,2.503756,2.503756,73.07885,0,0.12887828,0.40262842,10.515555,4.6799998,2.75,7.7266798,3.3488326,1.9280434,1.8482398,33.017101,17.220898,5.8396707,0,0,0,0,12,0,0,0,0,182.35196,10.962276,0,3.7035,0,0,10.999887,0,3.185575,8.4290028,0,123.50229,6.4686494,66.652031,5.7893,10.999887,0,0,18.083227,0,123.50229,0,66.652031,9.2299995,0.65389884,203.27937,284.83609,3.3399999,0.81118989,-94.379692,-551.4834,8.0726099,-8.3836498,8.3836498,0.29438999,34.664917,6.5446887,-0.40811056,27.003891,0.0018736512,-1.4558369,0.20337775,2.7920926,3.531935,-1.8810065,27.412003,0.70094293,-94.600319,-548.91132,1.65433,-8.5893297,8.5893297,0.047109999,0.33030048,1464.135,2.80374,0.68222725,-88.840111,-541.49139,4.5865998,-8.52001,8.52001,0.16092999,420.47693,264.89297,155.58395,414.95187,5.5250392,221.98032,130.22377,109.30902,91.756546,0.62998217,0.3700178,0.98686004,0.013139934,0.52792507,0.3097049,234.4814,0.90841758,0.17154269,2.6754761,1.6269242,1.1081209,205.03125
mol2315,FC(F)(F)C=1[nH0]2[nH0]c(N)c(N=Nc3cccc(c3)C(F)(F)F)c2N=C(C)C=1,171,12,0.5,1,6,3.470309,9.2135172,1889,44,11,37,69.907585,1.8893942,10,6,0.15384616,11,39,3,7,0.17948718,25,0,13.467957,8.3867512,7.2865338,3.8987174,0,388.27499,27,0,0,15,0,6,0,6,0,0,0,29,19.982763,9.5769854,12.464364,5.2708569,0,0.40063059,5.8579812,148,1.6222708,2.3532474,-2.3532474,0.1845932,0.12044789,19.495708,30.235022,23.937576,29.080677,0,0,18.091003,67.767296,12.254904,18.842079,80.872856,5.6825762,6.6511192,0,0.90276879,0.61381972,0.039416008,0.097231217,0.38618028,0.057815209,282.48611,192.07083,12.333695,30.4247,120.83999,18.091003,2.3510001,-2.3510001,2.3510001,-2.3510001,0.18460229,0.12037431,0.90276879,0.61381972,0.039416008,0.097231217,0.38618028,0.057815209,282.48611,192.07083,12.333695,30.4247,120.83999,18.091003,0.18460229,0.12037431,21.702734,8.0246916,4.9507437,15.561313,5.6742806,3.4645314,3.2703428,43.00993,22.110069,8.1378326,4,0,0,1,15,33.945694,0,0,17.742489,200.20229,49.179329,0,5.7202001,32.897186,28.955841,0,0,3.185575,50.111546,7.7595162,90.972672,0,133.25603,8.5473404,0,158.3118,15.519032,3.185575,12.926083,121.11311,2.7567475,33.326015,80.919998,0.9642992,312.91083,402.6499,3.9365201,4.8713264,-269.20563,-1603.4358,-128.87585,-8.82481,8.82481,-1.5316401,54.432529,10.507134,3.2531195,35.894806,0.023468852,-1.4209729,-0.93172282,3.5812724,0.81239659,5.3575726,32.641685,5.8877625,-267.87799,-1606.4503,-168.16391,-9.37568,9.37568,-1.71533,0.77210861,8630.7412,4.7147031,4.7781353,-240.47423,-1547.5831,-171.78276,-8.9741497,8.9741497,-1.69337,574.87482,240.22026,334.65457,548.39209,26.482727,564.75787,786.77289,94.434303,222.01505,0.41786534,0.58213466,0.95393306,0.046066944,0.98240143,1.3685986,336.53262,1.3338486,0.019613437,4.1120028,2.0130258,0.57587773,291.09375
mol2316,OC1C(C2CCC1(C)C2(C)C)C(c1ccccc1)c1ccccc1,171,8,0.5,1,4,2.8972647,8.9342365,1146,45,12,52,57.775002,1.1110578,28,7,0.12727273,12,55,0,7,0.12727273,43,0,14.944331,14.497117,9.246068,8.9878693,0,320.47598,24,0,0,23,0,0,0,0,1,0,0,27,16.949383,15.949383,11.466162,10.888812,0,0.44886449,5.7548876,138,1.6571542,1.3932588,-1.3932588,0.15059139,0.28057739,68.246178,51.824173,0,0,10.324173,0,0,21.819706,178.79207,0,0,0,0,7.7675405,0.9465965,0.6150986,0.022928394,0.053403512,0.3849014,0.030475117,320.68213,208.37932,7.7675405,18.091713,130.39453,10.324173,1.399,-1.392,1.399,-1.392,0.15010722,0.28089079,0.9465965,0.6150986,0.022928394,0.053403512,0.3849014,0.030475117,320.68213,208.37932,7.7675405,18.091713,130.39453,10.324173,0.15010722,0.28089079,17.415638,6.3106575,2.5608466,14.149624,5.0779448,2.0463359,2.9937921,59.952206,30.609797,9.9302969,1,0,0,1,23,0,0,0,0,297.4285,0,13.566921,5.2516999,25.385227,0,6.4686494,0,15.192742,0,4.4107962,176.43184,37.736813,99.978043,9.8835802,0,25.385227,8.8215923,17.250595,0,214.16866,0,99.978043,20.23,0.64966422,338.77383,493.29483,5.8769999,1.4881229,-158.2836,-1360.3062,2.9816899,-9.3026505,9.3026505,0.33344001,316.22195,188.17096,0.36604437,78.649147,0.27805635,-0.22104895,1.7589034,36.576923,0.12259067,12.161353,78.008423,2.1058674,-158.22986,-1354.9415,234.39244,-7.3077102,7.3077102,-0.1066,0.29718387,3735.1133,3.4139264,1.222056,-149.58647,-1342.3436,9.4790297,-9.4834404,9.4834404,0.14569999,567.1665,365.0033,202.16322,540.79272,26.373789,510.63959,281.41122,162.84006,229.22838,0.64355576,0.35644424,0.95349902,0.046500962,0.90033454,0.49617037,367.78198,0.9043414,0.25541636,2.8007007,2.0956182,1.4154387,354.375
mol2319,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc(C)cc1)c1ccc(OC)cc1,171,14,0.5,1,7,3.4621828,9.6531696,2540,53,23,50,79.833443,1.596669,19,8,0.1509434,23,53,1,8,0.1509434,29,0,17.718754,14.005553,10.954965,7.3034182,0,433.48398,31,0,0,24,0,0,0,1,5,0,1,34,22.009861,16.38854,14.913052,10.3265,0,0.36875206,6.0874629,166,1.5402009,2.6753607,-2.6753607,0.12605467,0.17426343,66.720703,76.704697,0,0,8.458519,19.342672,4.1846013,67.767296,105.39093,0,0,0,13.566921,40.422638,0.78642792,0.56425965,0.1341159,0.21357207,0.43574035,0.079456165,316.58362,227.14778,53.989559,85.975349,175.41119,31.985792,2.675,-2.675,2.675,-2.675,0.1259813,0.1742056,0.78642792,0.56425965,0.1341159,0.21357207,0.43574035,0.079456165,316.58362,227.14778,53.989559,85.975349,175.41119,31.985792,0.1259813,0.1742056,24.134949,10.508121,5.2394743,17.910656,7.7150092,3.8166749,4.4574475,62.919067,32.036934,12.005201,4,0,0,0,20,56.468704,0,0,0,285.57214,46.994022,0,4.7224202,10.999887,73.455894,6.8792672,0,32.990112,48.219456,0,237.99579,0,38.569443,11.49963,81.768028,30.596485,3.1014678,14.371325,8.6343956,229.36139,5.6876111,75.589149,86.470001,0.78033698,402.55896,555.50873,4.652,5.7479763,-231.22699,-1847.6888,-0.37924001,-9.31464,9.31464,-0.94024998,76.543823,16.523487,-5.4486928,51.118229,0.075934224,-13.466932,-0.41593295,5.006083,0.56909937,4.2360201,56.566921,6.4722476,-233.01941,-1821.828,93.522919,-9.1950302,9.1950302,-1.38103,2.2215223,8189.3169,4.3464761,5.4729891,-214.54851,-1804.6472,-10.47065,-9.3081703,9.3081703,-1.01709,684.79761,405.85846,278.93918,592.05518,92.742447,1085.6714,746.16229,126.9193,339.50912,0.59266919,0.40733081,0.86456954,0.13543044,1.5853901,1.0896099,433.28622,1.0815974,0.081753701,4.4341412,2.2220395,1.2678365,400.78125
mol2320,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1,171,14,0.5,1,7,3.5136805,9.7423334,2791,55,23,48,82.526497,1.7193021,16,7,0.13725491,23,51,2,7,0.13725491,26,0,17.574215,13.005553,10.931347,7.3034182,0,448.45499,32,0,0,23,0,0,0,2,6,0,1,35,22.880104,15.38854,15.28573,10.3265,0,0.3597711,6.129283,172,1.5340713,2.7741406,-2.7741406,0.12156619,0.16805837,66.232857,59.47805,0,0,8.458519,26.042223,4.1846013,43.257484,105.39093,0,0,0,47.497971,37.918884,0.6885466,0.58742249,0.21436663,0.3114534,0.41257748,0.09708678,274.35931,234.06526,85.416855,124.1022,164.39626,38.685345,2.7739999,-2.773,2.7739999,-2.773,0.12148522,0.16804904,0.6885466,0.58742249,0.21436663,0.3114534,0.41257748,0.09708678,274.35931,234.06526,85.416855,124.1022,164.39626,38.685345,0.12148522,0.16804904,25.103674,10.726644,5.4820414,18.150253,7.6682034,3.8877523,4.3493695,61.060688,28.097313,11.885428,4,0,0,0,20,56.468704,0,0,0,253.94174,76.662346,0,4.6220198,0,80.541512,6.8792672,50.935009,32.990112,12.835588,0,237.99579,0,36.082764,11.50987,88.853638,19.596598,54.036476,9.1278973,11.391144,229.36139,5.6876111,40.20528,123.06,0.82388091,398.46152,544.32019,4.631,4.7436452,-246.61327,-1938.9624,47.534061,-9.7939796,9.7939796,-1.9128799,76.321075,13.006299,-4.3938808,51.856476,0.10413288,-14.83709,0.0980995,5.5904431,1.1180451,5.665626,56.250359,5.3959613,-248.40652,-1914.334,155.18173,-9.6789198,9.6789198,-2.14905,1.4729408,8894.6318,4.4535317,4.5160685,-227.05348,-1892.6359,22.340269,-9.7760201,9.7760201,-1.9371001,654.34027,342.38495,311.95535,480.61145,173.72884,949.77582,865.05219,30.429607,84.723686,0.52325213,0.47674787,0.73449773,0.26550227,1.4515014,1.3220218,425.05472,1.1529332,0.09702222,4.4902925,1.6485876,1.3986539,388.96875
mol2322,O=C(N)C=1=Nc2ccccc2C=1C,171,6,0.33333334,0.5,4,2.4212151,7.1137657,226,19,0,22,34.358891,1.5617677,9,3,0.13043478,0,23,5,3,0.13043478,18,0,7.2422132,5.809401,4.0173631,3.0773504,0,173.19499,13,0,0,10,0,0,0,2,1,0,0,14,9.4222851,6.7151785,6.1983771,4.22718,0,0.64772749,4.8073549,68,2.0736277,1.1708378,-1.1708378,0.21656832,0.31385604,15.004698,23.761095,0,23.937576,0,12.949531,0,33.211121,36.764713,0,0,0,19.249496,6.6511192,0.7735073,0.55895072,0.15099816,0.2264927,0.44104931,0.07549455,132.6792,95.87645,25.900616,38.850147,75.652901,12.949531,1.061,-1.064,1.061,-1.064,0.2799246,0.33740601,0.7735073,0.54607511,0.15099816,0.2264927,0.45392489,0.07549455,132.6792,93.667908,25.900616,38.850147,77.861443,12.949531,0.2799246,0.33740601,9.5510206,3.6300001,1.6460905,6.45082,2.3618262,1.037202,1.1719781,26.603136,11.456863,4.9252243,2,0,0,1,8,19.249496,0,0,17.742489,103.75906,19.649082,0,0.90078998,32.897186,8.0155315,23.862217,3.9819686,0,23.156679,0,70.572739,0,33.326015,5.0852399,23.862217,16.78553,3.9819686,6.37115,32.897186,70.572739,8.0155315,33.326015,55.450001,0.73686892,171.52934,235.04181,0.36199999,2.3860908,-92.647278,-479.56268,45.179619,-9.3158998,8.4723701,-5.3694,48.539757,27.11175,0.7718448,19.325401,0.028303968,-1.6285933,-1.5865045,2.8414147,0.37190717,0.8193934,18.553556,3.4110844,-92.830734,-478.90579,29.583401,-9.30972,8.6419497,-5.5363998,0.44069403,1156.3236,2.5838783,2.977757,-84.129219,-465.48114,34.10825,-9.50984,8.6430502,-5.5482302,364.884,219.89339,144.99062,304.67047,60.213531,257.93494,169.63901,74.902779,88.295937,0.6026392,0.39736083,0.834979,0.16502103,0.70689577,0.46491218,192.25925,0.99644732,0.011606397,2.4908502,1.6907569,0.26834676,173.8125
mol2325,Brc1cc(Br)c(N=Nc2sc([nH0]c2C)C(C#N)=Cc2ccc(F)cc2)c(Br)c1,171,16,0.5,1,8,3.7151582,9.3016243,2288,42,17,38,72.736458,1.9141172,10,6,0.15000001,17,40,2,8,0.2,20,1,19.824898,10.541451,10.981121,5.3034182,0,585.09302,28,0,3,19,0,1,0,4,0,0,1,30,20.258783,12.430357,13.367413,7.4014149,0,0.38983503,5.9068904,144,1.4764547,1.4101979,-1.4101979,0.14515416,0.18530868,28.228394,47.441406,36.019901,0,19.760618,0,0,169.48044,68.134659,9.4210396,27.163528,11.908636,5.6825762,0,0.91174811,0.68941981,0.04156309,0.088251874,0.31058016,0.046688788,385.88937,291.79086,17.591211,37.35183,131.45032,19.760618,1.408,-1.411,1.408,-1.411,0.14559659,0.18497519,0.91174811,0.68941981,0.04156309,0.088251874,0.31058016,0.046688788,385.88937,291.79086,17.591211,37.35183,131.45032,19.760618,0.14559659,0.18497519,22.68,10.346939,6.016376,21.288692,9.688612,5.6238523,7.3663526,57.114929,21.58507,12.12579,4,0,0,0,20,42.267143,0,0,0,343.10577,30.750328,0,8.8489037,0,16.78553,0,47.661102,6.8718963,33.326015,0,127.33101,17.643185,221.11241,12.3272,0,96.131012,0,23.473642,25.158228,105.85911,17.643185,202.46599,61.400002,1.091423,423.24118,536.08264,7.6560001,1.680455,-222.60593,-1416.3,156.85217,-9.3519402,9.3519402,-1.66166,61.033676,6.2879491,-0.54722798,41.242779,0.019408416,-4.1409721,-0.13025145,4.5403824,0.10847823,9.0734091,41.790009,2.499383,-223.1781,-1415.285,118.18516,-9.5889597,9.5889597,-1.74663,0.69507122,17892.211,5.5299292,3.1313751,-205.37193,-1384.5967,168.67802,-9.6553497,9.6553497,-1.85894,716.88446,261.97534,454.90912,638.47668,78.407806,368.8613,641.87677,192.93378,273.01547,0.36543593,0.63456404,0.89062697,0.109373,0.51453382,0.89536989,437.77631,1.4224483,0.039873894,5.2003832,1.4280884,1.0384358,411.32812
mol2328,S=C(NCC(c1ccccc1)c1ccccc1)Nc1ccccc1,171,12,0.5,1,6,3.4210885,8.8792553,1451,32,18,44,59.537762,1.3531309,20,7,0.15217391,18,46,1,7,0.15217391,27,0,14.169456,11.944711,8.4335756,6.7176495,0,332.47101,24,0,0,21,0,0,0,2,0,0,1,26,16.614674,14.200459,11.8265,9.5244045,0,0.43739632,5.7004399,118,1.4845129,1.4950659,-1.4950659,0.0893602,0.19241893,45.85466,63.980789,48.622536,0,0,0,0,28.926888,159.31375,0,0,0,0.27378201,0,0.99921095,0.54331243,0.00078905985,0.00078905985,0.45668757,0,346.69864,188.51442,0.27378201,0.27378201,158.45799,0,1.497,-1.495,1.497,-1.495,0.089512356,0.19264214,0.99921095,0.54331243,0.00078905985,0.00078905985,0.45668757,0,346.69864,188.51442,0.27378201,0.27378201,158.45799,0,0.089512356,0.19264214,18.781065,10.222222,6.046401,14.111124,7.5776644,4.4388151,4.45539,55.395859,24.324141,10.416899,1,0,0,2,19,31.384512,0,0,11.365152,264.05255,19.866175,0,4.5770998,18.01075,18.295273,0,18.439579,6.37115,0,4.4107962,264.64777,0,47.948776,10.53934,0,0,18.01075,10.781946,20.767498,264.64777,18.7241,45.192028,56.150002,0.69375652,346.97241,479.23294,4.8839998,5.1105027,-154.82852,-1151.4194,107.28468,-8.4148397,8.4148397,-0.16124,80.920883,10.896432,-0.27159423,56.82542,0.12050269,0.57481104,0.46458822,6.2978258,0.54562473,6.3161139,57.097012,4.6533966,-156.47008,-1144.6763,114.65955,-8.5544596,8.5544596,-0.099610001,0.13514702,6211.6792,4.3224268,5.6726899,-143.30154,-1125.7356,111.60293,-8.5430498,8.5430498,-0.61745,636.03223,392.67392,243.35831,632.89838,3.1338263,587.83282,363.82068,149.31561,224.01218,0.61738056,0.38261947,0.99507284,0.00492715,0.92421865,0.57201612,380.55933,0.9669686,0.095556647,4.0695186,1.9270722,1.2579793,343.82812
mol2330,FC(F)(F)c1cccc(NN=C2C(=O)N(N=C2C)c2ccccc2)c1,171,13,0.46153846,0.85714287,7,3.5142624,8.9760637,1617,38,12,38,69.073776,1.8177309,13,5,0.125,12,40,3,6,0.15000001,25,0,13.079935,9.6961527,7.3211555,4.9820509,0,346.31198,25,0,0,17,0,3,0,4,1,0,0,27,18.026733,11.328063,11.859192,6.982182,0,0.42433795,5.7548876,132,1.5077105,1.9460913,-1.9460913,0.21451718,0.13534832,19.495708,53.996117,0,15.318564,0,0,21.995033,67.767296,61.274521,0,58.44334,0,13.566921,0,0.88596731,0.64469212,0.04350359,0.11403271,0.35530788,0.070529111,276.29553,201.05208,13.566921,35.561954,110.80542,21.995033,1.944,-1.947,1.944,-1.947,0.21450618,0.13507961,0.88596731,0.64469212,0.04350359,0.11403271,0.35530788,0.070529111,276.29553,201.05208,13.566921,35.561954,110.80542,21.995033,0.21450618,0.13507961,19.753086,8.3471403,4.8379841,14.000993,5.8243823,3.3361831,3.2618854,45.461308,21.418692,8.6720858,3,0,0,1,15,32.409,0,0,9.4210396,218.66486,39.747734,0,4.2075,3.0017917,28.660507,23.862217,0,3.185575,33.326015,7.7595162,158.78867,0,83.719849,8.9655704,23.862217,78.206352,10.761308,3.185575,23.401724,158.78867,10.772279,33.326015,57.060001,0.83616126,311.85748,414.16891,4.16676,1.2250963,-214.90053,-1317.3224,-25.912621,-8.7286997,8.7286997,-1.1709,86.2649,32.028477,3.9608514,44.791897,0.00407134,-3.1461549,-0.68362468,4.1568518,0.50535202,5.9672284,40.831047,1.6267098,-214.39047,-1311.6599,-57.863022,-8.7856598,8.7856598,-1.27861,0.3108874,8165.4336,4.8557448,1.1854088,-194.08731,-1274.8557,-59.317162,-8.73106,8.73106,-1.38638,571.7251,264.21353,307.51157,530.37115,41.353977,513.6311,598.72504,43.298038,85.093925,0.46213385,0.53786612,0.92766809,0.072331928,0.89838821,1.0472254,332.75418,1.1153365,0.0050826492,4.62395,1.7053543,0.32965386,310.5
mol2332,O=C1NC(=O)CCN1C,171,5,0.40000001,0.66666669,3,2.0374763,6.0213828,84,10,0,17,29.877228,1.757484,8,1,0.05882353,0,17,2,1,0.05882353,15,0,5.1779237,3.4142137,2.7488499,0.85355341,0,128.131,9,0,0,5,0,0,0,2,2,0,0,9,6.8533711,3.5689142,4.1983771,0.90824831,0,0.7642045,4.1699252,42,2.3770216,1.1251034,-1.1251034,0.28878322,0.29046655,74.990028,0,0,8.6190128,12.949531,0,17.440542,0,0,0,0,13.566921,13.703812,0,0.59183925,0.19304001,0.19304001,0.40816075,0.80695999,0.21512073,83.609039,27.270733,27.270733,57.660805,113.99911,30.390074,1.123,-1.126,1.123,-1.126,0.28940338,0.29040852,0.59183925,0.19304001,0.19304001,0.40816075,0.80695999,0.21512073,83.609039,27.270733,27.270733,57.660805,113.99911,30.390074,0.28940338,0.29040852,7.1111112,2.7222223,1.704142,5.6788149,2.1048889,1.2768284,1.3281416,17.938343,13.301656,3.1579688,2,0,0,1,3,27.133842,0,0,5.6825762,70.007462,30.390074,0,-0.44190001,18.01075,13.213054,23.862217,18.439579,0,32.897186,0,0,18.868406,23.862217,3.0785699,47.724434,3.1243138,18.01075,0,0,18.868406,28.528318,32.897186,49.41,0.80741155,141.26985,158.69354,-1.029,4.1583595,-78.287979,-337.55161,-69.391418,-10.11563,10.11563,0.47117999,7.7946053,3.6649225,-7.6197319,3.0274763,0.24108188,-3.9294689,0.032972388,0.40973753,0.39850625,0.41841444,10.647208,3.8354666,-78.582306,-336.77002,-79.277199,-10.55569,10.55569,0.43114999,0.64275342,517.05896,2.0088289,3.7875483,-70.620567,-325.92349,-87.898308,-10.01844,10.01844,0.26069999,290.65268,220.43423,70.218452,189.22481,101.42789,247.54765,79.065979,150.21579,168.48167,0.75841111,0.24158886,0.65103406,0.34896591,0.85169572,0.27202907,143.70993,1.0808467,0.11401816,1.7584677,1.2947484,0.59377432,118.54688
mol2334,OC1CCC2(C)C(CCC3c4ccc(C)c(CC)c4CCC32)C1,171.5,11,0.45454547,0.83333331,6,3.1218748,8.76476,1070,47,6,55,59.86729,1.0884962,32,5,0.086206898,6,58,0,5,0.086206898,52,0,15.06817,14.620955,9.8354979,9.5772991,0,312.49698,23,0,0,22,0,0,0,0,1,0,0,26,16.189871,15.18987,11.041861,10.46451,0,0.46357921,5.7004399,132,1.5719017,1.2274356,-1.2274356,0.17090613,0.31918305,119.43081,17.701086,0,0,10.324173,0,0,97.192345,62.005161,0,0,0,0,7.7675405,0.94246024,0.53102362,0.024704257,0.057539754,0.46897635,0.032835495,296.32941,166.96504,7.7675405,18.091713,147.45607,10.324173,1.227,-1.227,1.227,-1.227,0.17114915,0.31947839,0.94246024,0.53102362,0.024704257,0.057539754,0.46897635,0.032835495,296.32941,166.96504,7.7675405,18.091713,147.45607,10.324173,0.17114915,0.31947839,16.467455,6.0637498,2.5280092,14.8009,5.4223518,2.251895,3.4893777,60.859375,34.982624,9.5570049,1,0,0,1,22,0,0,0,0,270.22858,0,13.566921,5.1644602,25.385227,0,6.4686494,0,21.563892,37.736813,4.4107962,35.286369,113.21043,99.978043,9.5797796,0,25.385227,8.8215923,23.621746,0,186.23361,0,99.978043,20.23,0.64224368,314.42111,486.57077,5.631,1.6740284,-155.20482,-1340.9666,-57.080521,-8.0534201,8.0534201,-0.091360003,232.31877,127.04411,-0.86543471,75.921646,0.11054112,-0.067256629,0.1479328,24.710775,0.024936171,4.7841682,76.707001,1.4115173,-155.6169,-1316.4565,-19.097469,-8.4135799,8.4135799,-0.39759001,0.38519007,4658.5449,3.8610215,1.6041901,-147.21593,-1319.6794,-51.484509,-8.2089701,8.2089701,-0.18231,561.71075,407.17157,154.53915,515.63824,46.072491,499.59952,189.61954,252.63242,309.97998,0.72487772,0.27512231,0.91797829,0.082021736,0.88942492,0.33757508,364.67831,0.91448593,0.10782214,3.669863,1.5997446,1.2050465,341.71875
mol2336,O=C(O)c1cc(OC)c(OC)c(OC)c1,171.5,7,0.42857143,0.75,4,2.6064122,7.5469317,350,23,6,27,40.533489,1.5012404,12,8,0.2962963,6,27,1,8,0.2962963,20,0,8.7349072,6.6547008,4.169549,1.9047005,0,212.20099,15,0,0,10,0,0,0,0,5,0,0,15,11.422285,7.3009648,7.133759,2.6329932,0,0.56650949,4.9068904,70,2.714556,1.6525681,-1.6525681,0.17633151,0.20890705,74.992973,49.127785,25.375559,0,10.324173,14.708499,0,24.509808,0,0,0,0,13.566921,15.278809,0.7635715,0.23413409,0.12658046,0.23642851,0.76586592,0.10984805,174.00612,53.355537,28.84573,53.878403,174.52899,25.032671,1.653,-1.651,1.653,-1.651,0.17604356,0.20896426,0.7635715,0.23413409,0.12658046,0.23642851,0.76586592,0.10984805,174.00612,53.355537,28.84573,53.878403,174.52899,25.032671,0.17604356,0.20896426,13.066667,5.915,2.9822485,10.32718,4.5893908,2.279088,3.1596975,29.611517,19.824484,5.3385153,2,0,0,2,6,0,0,0,0,140.80081,47.595325,27.133842,1.4105999,32.999664,7.7454643,0,25.385227,27.047791,106.1516,0,35.286369,0,15.730285,5.3057299,23.862217,32.999664,25.385227,18.915859,0,35.286369,7.7454643,106.1516,64.989998,0.79099238,227.88452,268.27188,1.02448,2.3358686,-132.12416,-710.04675,-168.83003,-9.5691605,9.5691605,-0.59852999,70.374313,16.735868,4.8505898,37.225513,0.052206244,-8.3490143,1.1418345,2.2012928,0.1260159,13.017601,32.374924,2.3194366,-132.65196,-704.53778,-177.1412,-9.3744001,9.3744001,-0.70385998,0.38530317,1690.5553,2.8225458,2.4655941,-123.04371,-697.42078,-171.64545,-9.6023102,9.6023102,-0.60308999,416.09451,321.23254,94.861961,299.53268,116.56183,530.99744,156.6171,226.37061,374.38031,0.77201825,0.22798176,0.71986693,0.28013304,1.2761462,0.37639788,232.46979,1.0840409,0.070593648,2.3786032,2.0779796,0.63198221,195.75
mol2337,S(Cc1ccc([N+](=O)[O-])cc1)C(N)[N+].O=C1OC(C(=O)[O-])C2(C)CCC1C2(C)C,171.5,9,0.66666669,2,3,2.7205563,8.401783,645,47,6,56,95.85463,1.7116898,27,10,0.1754386,6,57,3,10,0.1754386,48,0,17.568678,12.162772,10.297091,6.341423,1,425.50598,29,0,0,19,0,0,0,3,6,0,1,30,21.982763,12.991199,13.39659,7.29706,0,0.37091795,5.9068904,150,9.6680157e-09,3.1989138,-3.1989138,0.084760673,0.17102872,103.43336,40.063465,9.1703148,0,35.470074,38.646076,0,19.611166,100.51346,0,0,6.6511192,47.497971,30.743032,0.63175482,0.47479558,0.19660054,0.36824515,0.52520442,0.17164461,272.79175,205.01674,84.89212,159.00827,226.78328,74.11615,3.2019999,-3.1989999,3.2019999,-3.1989999,0.084634602,0.17099093,0.63175482,0.47479558,0.19660054,0.36824515,0.52520442,0.17164461,272.79175,205.01674,84.89212,159.00827,226.78328,74.11615,0.084634602,0.17099093,25.262222,10.08,5.6266351,22.136599,8.7892408,4.8882923,6.7090998,62.45541,35.862591,10.866349,2,2,1,1,18,40.700764,27.133842,17.742489,17.742489,250.69174,72.551353,17.742489,0.45480001,108.47771,16.295088,67.111267,50.935009,7.5963712,0,0,70.572739,37.736813,152.1879,10.49599,108.49328,0,88.242989,11.572524,35.653934,125.54311,9.2094727,132.19759,165.91,0.80403411,431.80002,529.21387,3.01,19.16625,-239.91841,-1914.3652,22.30514,-8.0032396,8.0032396,-1.94021,384.4119,248.86694,-31.306536,80.596664,0.13878606,-35.119396,3.3900008,37.870293,17.697786,13.63279,111.88648,20.185591,-242.07382,-1885.9227,113.3892,-7.7342701,7.7342701,-1.91933,3.5791578,10066.702,4.8639688,18.548923,-220.86339,-1881.7443,10.01349,-8.1973104,8.1973104,-2.1737599,650.38568,403.40442,246.98128,407.24893,243.13676,1291.7009,790.09314,156.42314,501.60785,0.62025416,0.37974587,0.62616527,0.37383473,1.9860537,1.214807,428.31354,1.1071424,0.1007009,4.3736682,1.4502708,1.3879139,384.32812
mol2339,Clc1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)OC,171.8,9,0.44444445,0.80000001,5,2.9070561,8.2301464,666,30,6,32,57.03368,1.7823025,13,5,0.15151516,6,33,3,5,0.15151516,24,0,11.24539,7.8867512,6.02496,3.3987174,0,280.711,19,0,0,13,1,0,0,2,3,0,0,20,13.991199,8.8698788,9.0240755,4.5436769,0,0.5023343,5.321928,96,2.0935106,1.7837881,-1.7837881,0.17995368,0.18331641,49.013111,39.477589,0,17.238026,0,14.708499,17.440542,45.466026,54.091755,0,0,13.566921,13.566921,2.7775381,0.7678656,0.48427397,0.11188226,0.23213442,0.51572603,0.12025215,205.28651,129.46916,29.911381,62.060421,137.87776,32.14904,1.784,-1.784,1.784,-1.784,0.17993273,0.18329597,0.7678656,0.48427397,0.11188226,0.23213442,0.51572603,0.12025215,205.28651,129.46916,29.911381,62.060421,137.87776,32.14904,0.17993273,0.18329597,15.39,6.6352043,3.5555556,12.594666,5.3652558,2.8481948,3.5565057,38.334309,19.783691,7.2343345,2,0,0,2,11,27.133842,0,0,11.365152,173.51918,41.352348,0,2.2627001,36.0215,12.57542,34.862103,0,3.185575,41.326191,0,74.073341,3.9819686,96.336876,7.1027398,58.724319,0,36.0215,13.109866,3.5006065,70.572739,12.57542,107.85853,67.43,0.82169187,267.34692,341.62561,1.975,3.0555093,-155.76744,-958.53772,-80.786987,-9.4046602,9.4046602,-0.26596001,41.534344,7.2793407,-6.0473485,25.985855,0.14059706,-5.2038341,0.26129064,2.5689509,0.78411365,5.2983103,32.033203,2.9981334,-155.30542,-950.56042,-87.158989,-9.6389303,9.6389303,-0.48784,0.49216729,3079.5066,3.3121567,2.996619,-141.49371,-937.21265,-92.357773,-9.19345,9.19345,-0.39012,480.4682,278.19131,202.2769,396.97562,83.492592,496.2933,360.862,75.914413,135.4313,0.57900047,0.42099956,0.82622659,0.17377339,1.0329368,0.75106317,283.86182,1.110833,0.21063495,2.4534459,1.9636552,1.1260086,252.70312
mol2342,O=C(O)CCC(C)C1CCC2=C3CCC4CC(O)CCC4(C)C3CC(O)C21C,172,14,0.5,1,7,3.4271033,9.3224316,1901,57,0,66,81.469666,1.2343888,38,10,0.14492753,0,69,2,10,0.14492753,67,0,17.785059,16.03517,11.478388,10.534259,0,390.564,28,0,0,24,0,0,0,0,4,0,0,31,20.26722,16.26722,13.174412,10.86501,0,0.39893496,5.9541965,160,1.5560346,2.1208258,-2.1208258,0.12240353,0.18472835,149.45905,18.34063,0,0,30.972517,14.708499,0,78.311821,60.66011,0,0,0,13.566921,23.30262,0.78796339,0.45166057,0.094701879,0.21203662,0.54833943,0.11733475,306.77161,175.84148,36.869541,82.55056,213.4807,45.681019,2.1210001,-2.119,2.1210001,-2.119,0.12258369,0.18499292,0.78796339,0.45166057,0.094701879,0.21203662,0.54833943,0.11733475,306.77161,175.84148,36.869541,82.55056,213.4807,45.681019,0.12258369,0.18499292,21.240376,7.6018324,3.3525095,19.961061,7.1269464,3.1377528,5.0807648,70.786133,42.499866,10.898169,4,0,0,4,23,0,0,0,0,276.47858,14.708499,54.267685,4.5421,50.770454,7.7454643,36.799515,25.385227,17.643185,6.37115,0,0,188.68405,99.978043,10.86934,23.862217,50.770454,43.028412,19.308449,0,188.68405,7.7454643,99.978043,77.760002,0.69070649,389.32217,565.45575,3.5150001,3.9248881,-211.68277,-1912.156,-237.17715,-9.3311005,9.3311005,0.85821998,76.234062,16.652758,-1.5146064,45.918102,0.10744535,-8.8081808,0.41377172,11.342117,0.12106939,1.7998711,47.432709,3.9192522,-212.37701,-1884.1229,-174.8356,-9.7532701,9.7532701,0.43566,0.62546611,8029.4746,4.5341663,3.6616523,-199.80493,-1890.8506,-228.66321,-9.4665699,9.4665699,0.73829001,619.71008,448.91742,170.79263,439.73822,179.97185,952.15387,361.90958,278.12482,590.24426,0.72439915,0.27560085,0.70958704,0.29041299,1.5364506,0.5839982,421.95724,0.96940452,0.11680858,3.9587123,1.5247734,1.3529798,402.89062
mol2343,FC(F)(F)C1N=NC(=N1)N=Cc1ccc(OC)cc1,172,12,0.5,1,6,3.3738129,8.1442995,823,24,6,27,53.573326,1.9841973,8,5,0.17857143,6,28,4,6,0.21428572,18,0,9.7177477,6.3867512,5.1155944,2.3600423,0,269.20599,19,0,0,11,0,3,0,4,1,0,0,20,13.880469,7.3449349,8.9865131,3.3299165,0,0.5023343,5.321928,96,1.65554,1.5429813,-1.5429813,0.31111908,0.22548033,41.743572,42.581608,11.190562,0,0,15.681574,9.0455017,26.718348,43.351887,0,41.408482,5.6825762,0,2.503756,0.86280811,0.49879584,0.034122817,0.13719186,0.50120413,0.10306905,206.99446,119.66505,8.1863317,32.91341,120.24282,24.727076,1.686,-1.687,1.686,-1.687,0.26215896,0.20628335,0.79247642,0.49879584,0.057809308,0.20752361,0.50120413,0.14971431,190.12132,119.66505,13.868908,49.786549,120.24282,35.917641,0.26215896,0.20628335,15.39,6.6352043,4.5,10.827145,4.5680747,3.0458825,2.6031158,31.567345,18.230656,6.184742,4,0,0,0,11,30.207232,0,0,0,166.17186,37.834412,0,2.6280999,10.999887,10.761308,17.214357,0,3.185575,102.28094,0,70.572739,0,50.123768,6.3941002,0,122.7773,7.7595162,8.4290028,0,70.572739,3.0017917,52.598225,58.669998,0.90594679,239.90787,297.1543,5.2427602,8.6278515,-178.5809,-891.91992,-27.83264,-9.9592199,8.9818497,-6.0995898,52.461575,20.961699,3.1440597,29.625729,0.0020150046,-2.9583948,-0.29361829,2.0716505,0.2577146,0.094098471,26.48167,9.7863226,-178.06703,-891.92175,-72.933884,-9.8612499,9.2288504,-6.3052402,0.19028735,5069.8955,4.3396745,9.3625441,-159.88847,-857.18286,-56.05817,-10.05099,9.0781698,-6.3377299,467.33411,215.58182,251.75229,404.85599,62.478107,363.47095,424.70612,36.170475,61.235172,0.46130127,0.53869873,0.86630952,0.13369045,0.77775395,0.90878475,251.08324,1.2039961,0.0089119524,4.1632614,1.3223902,0.39302495,223.59375
mol2348,O=[N+]([O-])c1cc(ccc1C(O)Cc1[nH0]c2ccccc2cc1)C(O)Cc1[nH0]c2ccccc2cc1,172,19,0.47368422,0.89999998,10,3.9723365,9.9421368,4212,58,26,58,88.360146,1.5234509,23,9,0.14516129,28,62,1,9,0.14516129,33,0,18.781733,15.729168,11.314635,9.3150549,0,465.509,35,0,0,28,0,0,0,3,4,0,0,39,24.363232,18.371668,16.974367,12.698639,0,0.34185782,6.2854023,188,1.1139233,2.5093808,-2.5093808,0.11041178,0.15414283,64.535255,101.95709,0,0,20.648346,6.6995511,0,63.483059,110.29414,0,0,0,45.2962,15.535081,0.79418963,0.54757655,0.14198031,0.20581034,0.45242345,0.063830033,340.26953,234.60847,60.83128,88.179176,193.84026,27.347897,2.5090001,-2.5120001,2.5090001,-2.5120001,0.11040255,0.15406051,0.79418963,0.54757655,0.14198031,0.20581034,0.45242345,0.063830033,340.26953,234.60847,60.83128,88.179176,193.84026,27.347897,0.11040255,0.15406051,26.60092,12.24,6.5333085,18.708513,8.5123072,4.5067081,4.5500741,71.124237,29.039761,13.359056,4,0,0,2,24,11.365152,0,0,0,298.52365,67.428802,27.133842,5.43434,50.770454,40.656677,0,50.935009,11.884645,37.736813,0,274.08197,12.937299,2.7567475,13.4132,7.0856161,84.341515,50.935009,24.821943,12.19095,302.38458,0,0,112.06,0.74676889,428.44873,623.3642,5.152,4.6785393,-251.48779,-2025.8114,37.049679,-9.1946402,9.1946402,-0.71876001,111.41525,8.7487183,-4.1130843,85.186569,0.15259559,-5.0191069,1.3689573,9.9387817,8.4180059,6.0196319,89.299652,4.3897128,-251.92738,-2001.3899,46.47348,-9.10569,9.10569,-0.74334002,1.2409971,17337.361,6.1027765,5.7125707,-231.08414,-1991.3147,20.29517,-9.4233999,9.4233999,-0.98401999,761.78827,408.89429,342.24576,640.11536,121.6729,1025.9158,859.72131,66.648552,166.19447,0.5367558,0.44926623,0.84027988,0.15972011,1.3467203,1.1285567,472.64471,1.0498846,0.023723552,6.2258959,1.4984421,0.95894057,443.39062
mol2351,Clc1[nH0]c([nH0]c(C)c1CCC)NC(=O)N[S+2]([O-])([O-])c1sccc1,172,13,0.46153846,0.85714287,7,3.452745,8.7324829,1301,33,11,38,77.957283,2.0515075,15,9,0.23076923,11,39,1,9,0.23076923,27,0,14.84882,8.1462641,9.4757242,3.5160019,0,374.87299,23,0,0,13,1,0,0,4,3,0,2,24,17.03517,8.9996357,10.830536,4.2676201,0,0.43892586,5.5849624,116,1.824383,2.0300217,-2.0300217,0.14824387,0.20763265,91.190674,41.842117,0,8.6190128,17.440542,25.92128,10.105608,36.357082,69.285843,16.760487,0,0,0,25.068964,0.77075797,0.43046114,0.073174484,0.22924203,0.56953889,0.15606755,264.05521,147.47238,25.068964,78.536392,195.11923,53.46743,2.029,-2.03,2.029,-2.03,0.14834894,0.20738916,0.77075797,0.43046114,0.073174484,0.22924203,0.56953889,0.15606755,264.05521,147.47238,25.068964,78.536392,195.11923,53.46743,0.14834894,0.20738916,19.326389,8.3927336,5.2349792,18.370913,7.9586806,4.9552379,6.3568788,47.667896,30.492105,9.2504549,5,0,0,2,11,56.948597,0,0,13.757783,197.5472,58.938034,0,2.98909,16.404997,104.58345,6.6407428,0,5.9423227,18.868406,0,54.17416,18.868406,162.83968,8.9773197,72.033905,33.57106,16.404997,5.9423227,22.981623,88.839188,4.8299561,143.7191,101.05,0.90194869,342.59161,415.62561,2.3740001,4.9549813,-191.7211,-1256.3585,-33.888569,-9.5865498,9.5865498,-0.84438002,14.902174,10.36636,-17.023523,5.0497794,0.015067369,-43.876106,0.30935904,1.8978474,2.7124836,-2.736239,22.073303,6.0947452,-194.06595,-1244.3696,79.186241,-9.8905001,9.8905001,-2.2302699,5.1984968,7631.792,4.5120215,5.1963563,-173.01488,-1206.9618,-59.03413,-9.3316498,9.3316498,-1.12512,591.17566,393.91373,197.26195,506.5267,84.648964,799.25092,400.44174,196.65176,398.80917,0.66632265,0.33367738,0.85681248,0.14318749,1.3519686,0.67736506,360.80289,1.2189133,0.038083803,4.4804983,1.6174883,0.87437248,307.54688
mol2352,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C)c1ccc2ccccc2c1,172.5,17,0.47058824,0.8888889,9,3.7590153,10.679803,6376,80,32,71,115.01168,1.6198828,27,12,0.15789473,33,76,2,12,0.15789473,41,0,24.960587,19.944712,15.36146,10.754541,0,605.67096,44,0,0,34,0,0,0,3,6,0,1,49,31.009497,23.10372,21.200747,14.760787,0,0.28902414,6.6147099,242,1.2764677,3.5745549,-3.5745549,0.094345666,0.13042673,65.106819,107.33588,0,6.6995511,8.458519,19.342672,18.893101,97.42482,154.41054,0,9.4210396,0,27.133842,40.422638,0.79401267,0.59283012,0.12180033,0.20598736,0.40716988,0.084187038,440.39865,328.8129,67.55648,114.25077,225.83655,46.69429,3.573,-3.5739999,3.573,-3.5739999,0.094318502,0.13038613,0.79401267,0.59283012,0.12180033,0.20598736,0.40716988,0.084187038,440.39865,328.8129,67.55648,114.25077,225.83655,46.69429,0.094318502,0.13038613,33.884216,14.631945,6.9515572,24.536243,10.510195,4.9654307,5.8609252,88.855408,43.720589,16.886065,6,0,0,0,27,79.456665,0,0,0,382.63162,73.342659,0,6.5378399,0,99.640938,17.879154,20.926258,62.365826,12.835588,0,298.82803,0,99.978043,16.376579,116.63013,38.036175,3.1014678,14.641393,16.537073,282.29095,34.359333,106.85732,121.36,0.77449077,554.64941,782.02478,6.0840001,7.9972787,-323.26794,-3138.9229,52.32077,-9.0126495,9.0126495,-0.92891002,104.67008,15.20244,-6.3568673,69.870979,0.15384516,-11.33603,-0.40690669,8.7309723,2.7515705,11.118751,76.227852,8.8255091,-325.26013,-3096.4124,109.47014,-8.8766403,8.8766403,-1.4502,1.8127315,15894.373,5.1227517,8.1867495,-298.03168,-3077.9944,8.8673496,-9.0710001,9.0710001,-1.02197,903.04596,502.85349,400.19247,798.34283,104.70316,1796.6956,1430.288,102.66101,366.40762,0.55684149,0.44315848,0.88405555,0.11594445,1.9895947,1.5838484,602.14624,1.0843388,0.2543022,4.591496,2.6378973,2.3154173,558.5625
mol2353,O1CC2C=3CCCCC=3C1C(C#N)(C#N)C2(C#N)C#N,172.5,7,0.42857143,0.75,4,2.5645633,8.4232798,644,46,0,32,50.37709,1.5742841,12,4,0.11764706,0,34,1,4,0.11764706,29,4,10.887337,8.6902342,6.6888604,5.2700558,0,264.28799,20,0,0,15,0,0,0,4,1,0,0,22,14.380469,9.6733618,9.7029839,5.9663086,0,0.49991596,5.4594316,112,2.0902128,1.4049149,-1.4049149,0.14511433,0.26258808,38.388474,108.94547,4.9049287,0,0,0,0,37.013794,2.2085397,0,70.969955,0,0,2.503756,0.99054956,0.42537257,0.0094504571,0.0094504571,0.57462746,0,262.43118,112.69604,2.503756,2.503756,152.23888,0,1.4069999,-1.406,1.4069999,-1.406,0.14498934,0.26244667,0.99054956,0.42537257,0.0094504571,0.0094504571,0.57462746,0,262.43118,112.69604,2.503756,2.503756,152.23888,0,0.14498934,0.26244667,14.917356,5.3252597,1.6952908,10.41632,3.6415067,1.1415935,1.8965549,39.603516,17.674484,7.2497878,5,0,0,0,15,73.473717,0,0,0,181.57462,0,0,1.952736,0,0,17.468536,211.57066,4.4107962,6.37115,0,0,75.473625,0,6.6041999,10.999887,124.23743,4.4107962,79.246788,0,75.473625,20.926258,0,104.39,0.76074052,264.93494,347.40884,-0.28400001,5.4151702,-140.09151,-966.63599,105.62468,-10.26099,10.26099,-0.17716999,50.980465,9.5858297,-2.5004921,38.665104,0.0075868922,-7.219943,-0.59322304,7.27601,0.32330492,-3.9608421,41.165596,5.1499844,-140.22575,-956.51196,121.70299,-10.69385,10.69385,-0.58276999,0.83742368,2042.0453,2.7796745,5.773087,-125.75549,-939.79822,128.64983,-10.46895,10.46895,-0.40189001,450.82355,239.67461,211.14896,439.53217,11.291391,337.22217,296.87543,28.525656,40.346745,0.53163725,0.46836272,0.97495383,0.025046144,0.74801362,0.65851802,265.68738,1.0371861,0.31604984,2.2684345,1.4634204,1.2752756,254.8125
mol2360,Clc1ccccc1C1N(N=C(C1)c1ccc2ccccc2c1)C(=O)C,172.5,12,0.5,1,6,3.3330481,9.0038128,1470,41,16,42,62.751797,1.4940904,17,4,0.088888891,17,45,2,4,0.088888891,26,0,14.571879,12.13531,8.6196947,6.9432111,0,348.83298,25,0,0,21,1,0,0,2,1,0,0,28,17.38854,14.104083,12.13103,9.4931669,0,0.43513325,5.8073549,136,1.4307021,1.3938515,-1.3938515,0.17271876,0.19479896,53.295666,61.030144,0,0,12.949531,0,0,33.343967,139.87608,0,9.4210396,0,13.566921,0,0.91802841,0.60654747,0.041940089,0.081971616,0.39345253,0.040031523,296.96689,196.20801,13.566921,26.516451,127.27534,12.949531,1.3940001,-1.391,1.3940001,-1.391,0.17288379,0.19554277,0.91802841,0.60654747,0.041940089,0.081971616,0.39345253,0.040031523,296.96689,196.20801,13.566921,26.516451,127.27534,12.949531,0.17288379,0.19554277,18.367348,7.9349999,3.8399999,13.775604,5.8745518,2.8152833,3.23702,53.477482,21.942518,10.130356,2,0,0,0,20,22.987961,0,0,0,268.74579,19.649082,0,5.3126001,0,11.017323,23.862217,0,6.37115,16.663008,0,202.72156,22.850374,72.474655,10.2266,23.862217,19.664799,0,10.353119,8.6465349,212.94344,8.0155315,72.474655,32.669998,0.74570686,323.48334,467.78836,5.5219998,4.1473966,-174.67178,-1263.3755,83.332008,-8.4930897,8.4930897,-0.54536003,77.079178,9.8979778,-0.55541748,53.326508,0.047641344,-1.947963,0.5010038,6.114192,0.23842047,7.191853,53.881924,3.5072219,-174.07413,-1251.0624,56.494339,-8.49296,8.49296,-0.58978999,0.79114681,5987.7524,4.1430783,4.2553854,-159.70613,-1237.3625,59.629292,-8.5711498,8.5711498,-0.68149,595.14703,304.2475,290.89957,550.04858,45.098446,424.121,404.64127,13.347945,19.479734,0.51121402,0.48878601,0.92422301,0.075776979,0.7126323,0.67990136,359.63818,1.0440195,0.10519331,3.894762,1.7449875,1.2632084,334.125
mol2362,N(=Nc1ccc(cc1)c1ccc(NNc2ccccc2)cc1)c1ccccc1,172.5,19,0.47368422,0.89999998,10,3.9906566,9.2504892,2646,38,24,48,63.600536,1.3250113,20,6,0.11764706,24,51,1,7,0.13725491,26,0,15.286732,13.392304,9.1113148,7.7141018,1,364.452,28,0,0,24,0,0,0,4,0,0,0,31,19.020451,16.192024,13.865306,11.232313,0,0.39893496,5.9541965,142,1.0792145,1.6559354,-1.6559354,0.088802531,0.1337422,13.399102,90.176048,17.238026,0,0,0,0,102.45631,122.54904,18.842079,0,7.7507091,0,0,0.97918779,0.67559206,0.020812228,0.020812228,0.32440791,0,364.66061,251.59814,7.7507091,7.7507091,120.81318,0,1.654,-1.658,1.654,-1.658,0.08887545,0.13329312,0.97918779,0.67559206,0.020812228,0.020812228,0.32440791,0,364.66061,251.59814,7.7507091,7.7507091,120.81318,0,0.08887545,0.13329312,21.240376,11.4075,6.7600002,14.150249,7.474709,4.3773727,3.7774642,59.975861,23.184139,11.355042,2,0,0,2,20,18.842079,0,0,18.842079,288.96997,26.798204,0,7.2080002,0,35.776459,0,0,0,33.326015,0,323.94846,0,11.02699,11.61834,0,33.326015,0,0,53.174599,317.57733,0,0,48.779999,0.6882332,372.41132,529.54724,6.96,1.5165586,-180.88811,-1305.0292,193.36946,-8.4419699,8.4419699,-0.45890999,94.307663,7.132144,-0.59827369,62.588154,0.032710563,-0.80712283,-0.90278441,6.3833351,0.36347768,19.074106,63.186428,1.7251519,-181.07722,-1301.8361,168.11722,-8.5918398,8.5918398,-0.46338999,0.030123303,13228.224,6.0246329,1.4235873,-164.63144,-1276.4991,174.67351,-8.4317703,8.4317703,-0.53044999,705.04547,384.74142,320.30405,700.44586,4.5996161,636.3623,531.06409,64.437363,105.29819,0.54569733,0.4543027,0.99347615,0.0065238578,0.90258336,0.75323385,415.02127,0.96415871,0.035784345,6.1080823,1.3761719,1.1554507,378
mol2363,O=C(Nc1ccc(cc1)c1ccc2[nH0][nH0]([nH0]c2c1)c1ccccc1)C,172.8,15,0.46666667,0.875,8,3.633672,8.9485102,1677,37,21,41,61.221069,1.4931968,16,5,0.11363637,22,44,1,5,0.11363637,21,0,13.678092,11.428204,7.9950294,6.2200847,0,328.375,25,0,0,20,0,0,0,4,1,0,0,28,17.225405,13.526733,12.186673,8.8264999,0,0.43513325,5.8073549,134,1.258334,1.6143858,-1.6143858,0.13759699,0.20216045,38.243385,57.884182,13.399102,8.6190128,12.949531,0,0,77.946503,73.529427,19.941669,0,0,13.566921,0.13689101,0.91571176,0.58542591,0.043336786,0.084288239,0.41457409,0.040951457,289.56329,185.12141,13.703812,26.653343,131.09521,12.949531,1.614,-1.617,1.614,-1.617,0.13754646,0.20160791,0.91571176,0.58542591,0.043336786,0.084288239,0.41457409,0.040951457,289.56329,185.12141,13.703812,26.653343,131.09521,12.949531,0.13754646,0.20160791,18.367348,8.3471403,4.4659748,12.115672,5.4012947,2.8483176,2.6176126,51.070686,21.089312,9.763586,3,0,0,1,15,32.409,0,0,5.6825762,223.52747,40.847324,0,4.0458999,0,58.249599,23.862217,0,0,0,0,225.13438,0,36.082764,9.8604698,23.862217,34.980064,0,0,34.18367,211.71822,5.2587838,33.326015,59.810001,0.725963,316.21661,452.33023,3.964,3.3831549,-170.1844,-1160.8528,146.98158,-8.5318298,8.5318298,-0.91241002,79.265961,15.816433,-3.6781051,50.189445,0.0051062182,-1.5334841,-0.88437498,7.1611934,0.19099413,6.978157,53.86755,3.0759478,-170.46352,-1154.7517,97.032997,-8.5812998,8.5812998,-0.88442999,0.55306745,8564.9346,5.107131,3.4106495,-154.18207,-1133.2351,105.54392,-8.5372,8.5372,-1.15249,608.90649,355.83682,253.06969,566.24243,42.664074,574.32062,409.21368,102.76714,165.10696,0.58438665,0.41561335,0.92993331,0.070066705,0.94320005,0.67204678,352.98111,1.0336924,0.015976643,5.3771367,1.417753,0.6796633,317.67188
mol2367,O=C(O)C(C)(c1ccccc1)c1ccccc1,173,8,0.5,1,4,2.6970255,7.9155951,474,28,12,31,39.673759,1.2797986,14,5,0.15625,12,32,1,5,0.15625,19,0,9.6289644,8.7735023,5.4990983,5.0713673,0,226.27499,17,0,0,15,0,0,0,0,2,0,0,18,12.303119,10.303119,8.1537189,6.9990187,0,0.54234898,5.1699252,86,2.1275253,1.2900618,-1.2900618,0.21263285,0.25607935,12.796158,42.653858,0,0,10.324173,14.708499,0,23.164757,122.54904,0,0,0,13.566921,7.7675405,0.8126815,0.67485809,0.086189069,0.18731853,0.32514194,0.10112946,201.16382,167.04826,21.334461,46.367134,80.482689,25.032671,1.2920001,-1.288,1.2920001,-1.288,0.21207431,0.25621119,0.8126815,0.67485809,0.086189069,0.18731853,0.32514194,0.10112946,201.16382,167.04826,21.334461,46.367134,80.482689,25.032671,0.21207431,0.25621119,13.432098,5.7600002,2.7128029,9.3428564,3.9062507,1.8027228,2.1467965,37.339104,16.262897,6.8457513,2,0,0,2,14,0,0,0,0,191.91048,14.708499,27.133842,3.0771999,0,7.7454643,23.862217,25.385227,6.37115,0,0,176.43184,0,33.326015,6.6973801,23.862217,0,25.385227,6.37115,0,176.43184,7.7454643,33.326015,37.299999,0.69232732,247.53094,326.8324,4.322,4.4929109,-119.39991,-756.25592,-34.515991,-9.5447598,9.5447598,-0.082050003,56.321083,3.8309402,1.1349329,42.843063,0.077761039,-2.4512308,0.47049093,8.306921,0.29276684,0.79190737,41.70813,4.4104867,-119.62854,-747.95197,-18.924391,-9.3951101,9.3951101,-0.26051,0.67263198,1830.2904,2.8440795,4.3706002,-111.87036,-742.2829,-38.907398,-9.6679602,9.6679602,-0.20200001,437.16907,230.14351,207.02556,367.34592,69.823143,297.34543,266.64893,23.117962,30.696508,0.5264405,0.47355947,0.84028345,0.15971656,0.68016118,0.60994458,254.62677,0.96466821,0.33722344,2.4032011,1.5764585,1.3955616,234.5625
mol2368,Clc1ccc(cc1)C(=O)C1=NOC2C(=O)N(C(=O)C12)c1ccccc1[N+](=O)[O-],173,13,0.46153846,0.85714287,7,3.4408474,9.3324633,1957,50,12,38,70.878654,1.8652277,10,4,0.097560972,12,41,5,4,0.097560972,24,0,14.698526,9.7735023,8.428854,5.3480763,0,399.746,28,0,0,18,1,0,0,3,6,0,0,31,19.999271,11.430357,13.396754,7.2828231,0,0.39893496,5.9541965,154,1.4964799,2.3657093,-2.3657093,0.12460997,0.12058531,23.248575,42.416508,13.399102,4.9049287,21.408051,19.649082,0,61.274521,54.091755,10.885262,0,5.9023595,74.631813,0,0.63355356,0.62320149,0.24271028,0.36644641,0.37679851,0.12373614,210.22066,206.78571,80.534172,121.5913,125.02625,41.057133,2.3670001,-2.3659999,2.3670001,-2.3659999,0.12463033,0.12045646,0.63355356,0.62320149,0.24271028,0.36644641,0.37679851,0.12373614,210.22066,206.78571,80.534172,121.5913,125.02625,41.057133,0.12463033,0.12045646,21.240376,8.6257086,3.8797061,15.651756,6.2788596,2.7996032,3.5098279,48.639931,19.378071,9.6148462,4,0,0,0,14,51.586025,0,0,0,177.47328,94.289642,0,2.4015999,3.1243138,26.047543,65.411842,50.935009,31.458588,19.399862,0,144.64609,0,44.66214,9.7509899,89.891029,19.399862,58.470116,9.6542244,9.014102,141.14548,18.961926,39.148643,121.86,0.9025501,331.81195,442.90726,2.5929999,5.7301884,-231.99289,-1601.7407,50.846958,-10.10613,10.10613,-1.27066,109.94102,39.07029,-4.6673641,42.001255,1.0432397,-8.5565863,0.093772739,5.4230924,1.1578641,22.309372,46.668617,6.1341548,-231.6893,-1584.8978,14.73991,-10.17103,10.17103,-1.2250299,1.3372571,7580.6895,4.3547406,5.9410577,-210.06621,-1564.1698,3.25333,-9.8603401,9.8603401,-1.25501,581.84943,224.98279,356.86661,405.24451,176.6049,532.53424,844.34644,131.88382,311.81213,0.38666841,0.61333156,0.69647658,0.30352339,0.91524416,1.4511425,351.46478,1.2451328,0.083684854,3.9527237,1.6091635,1.1434572,321.04688
mol2369,O=[N+]([O-])c1cccc(N2C(=O)C3ON=C(C(=O)c4ccccc4)C3C2=O)c1,173,13,0.46153846,0.85714287,7,3.4288337,9.223278,1797,47,12,38,66.044182,1.7380049,11,4,0.097560972,12,41,5,4,0.097560972,24,0,13.641983,9.850853,7.945241,5.4314094,0,365.30099,27,0,0,18,0,0,0,3,6,0,0,30,19.129028,11.560114,12.986071,7.4494896,0,0.41024774,5.9068904,148,1.4701552,2.3349037,-2.3349037,0.11696312,0.12217626,30.983734,53.381447,6.6995511,4.9049287,21.408051,19.649082,0,12.254904,73.529427,10.885262,0,5.9023595,74.631813,0,0.61305064,0.56392914,0.25629008,0.38694933,0.43607089,0.13065927,192.63925,177.20377,80.534172,121.5913,137.02679,41.057133,2.336,-2.3329999,2.336,-2.3329999,0.11686644,0.12216031,0.61305064,0.56392914,0.25629008,0.38694933,0.43607089,0.13065927,192.63925,177.20377,80.534172,121.5913,137.02679,41.057133,0.11686644,0.12216031,20.280001,8.3935947,3.7732427,13.925999,5.6730728,2.5202694,2.9260447,47.126724,20.051277,9.1208296,4,0,0,0,13,51.586025,0,0,0,159.18008,94.289642,0,1.7219,3.1243138,26.047543,65.411842,50.935009,31.458588,19.399862,0,158.78867,0,5.513495,9.2159901,89.891029,19.399862,58.470116,9.6542244,5.513495,158.78867,18.961926,0,121.86,0.8556034,314.23056,426.95132,2.04,6.7153831,-216.38603,-1463.2507,53.235119,-10.06143,10.06143,-1.2313,97.225281,39.249336,-7.4603868,41.973873,0.28298685,-6.3283849,0.47350743,5.4188266,0.75166124,9.8267508,49.434261,5.8763747,-216.9245,-1452.4592,46.55278,-10.03621,10.03621,-1.24629,1.2087239,6831.7095,4.3245335,6.616025,-197.00415,-1429.9926,5.54737,-10.02925,10.02925,-1.29967,566.10162,259.05945,307.04218,364.22278,201.87885,605.16284,716.32941,47.982735,111.16654,0.45762002,0.54237998,0.64338762,0.35661238,1.0690004,1.2653725,334.48932,1.2161498,0.078809284,4.1092081,1.5516531,1.1535776,300.375
mol2371,N1c2ccccc2C(c2ccccc2)C1c1ccccc1,173.2,9,0.44444445,0.80000001,5,2.9284089,8.5277901,847,33,18,38,43.495815,1.1446267,17,2,0.048780486,18,41,0,2,0.048780486,23,0,11.737604,11.237604,7.3867512,6.8480763,0,271.36301,21,0,0,20,0,0,0,1,0,0,0,24,14.070704,13.363597,10.432653,9.6161566,0,0.49641782,5.5849624,114,1.5412359,1.1885213,-1.1885213,0.10798454,0.23542432,14.110898,63.980789,8.6190128,0,0,0,0,18.880524,159.31375,0,0,0,0.13689101,0,0.99948353,0.67284149,0.00051648822,0.00051648822,0.32715851,0,264.90497,178.33116,0.13689101,0.13689101,86.710701,0,1.189,-1.186,1.189,-1.186,0.10765349,0.23608769,0.99948353,0.67284149,0.00051648822,0.00051648822,0.32715851,0,264.90497,178.33116,0.13689101,0.13689101,86.710701,0,0.10765349,0.23608769,14.583333,6.6299357,2.933454,10.10347,4.5010395,1.9605526,2.1655293,47.635483,19.244518,8.7158909,0,0,0,1,19,0,0,0,5.6825762,236.85263,6.6995511,0,5.0808001,0,18.01075,0,0,9.5567245,0,4.4107962,247.00458,3.9819686,2.7567475,8.76437,0,0,0,17.94949,20.767498,247.00458,0,0,12.03,0.6617527,265.04187,410.06708,5.013,1.4140671,-130.08643,-963.3125,94.713867,-8.1025,8.1025,0.35411999,79.999809,16.583,0.76297462,45.754761,0.043497112,0.11101005,0.096236505,6.1522336,0.15678571,11.370076,44.991787,1.3825639,-130.20605,-957.40369,89.259598,-8.1829796,8.1829796,0.10042,0.10371187,2741.3472,3.1783864,1.477071,-121.0814,-945.75714,86.804642,-8.0026703,8.0026703,0.16985001,508.41464,313.44635,194.96831,506.57248,1.842163,372.68771,231.23241,118.47804,141.45531,0.61651713,0.38348284,0.99637663,0.0036233475,0.7330389,0.45481068,309.35367,0.9295243,0.22337152,2.7056379,1.9468844,1.2787439,291.9375
mol2372,O(CC)c1ccc(cc1)c1ccc(OCC)cc1,173.5,13,0.46153846,0.85714287,7,3.3363006,7.9838791,701,24,12,36,45.058651,1.2516291,18,7,0.1891892,12,37,0,7,0.1891892,25,0,10.849512,10.033015,6.2925467,5.3069482,0,242.31799,18,0,0,16,0,0,0,0,2,0,0,19,12.794683,11.380469,8.8300295,7.0135331,0,0.52150291,5.2479277,86,1.6891903,1.1383139,-1.1383139,0.066939346,0.30304807,25.592316,98.004257,0,0,0,0,0,90.932053,49.019615,0,0,0,0,5.0075121,0.98135394,0.53977311,0.01864608,0.01864608,0.46022686,0,263.54825,144.95918,5.0075121,5.0075121,123.59657,0,1.132,-1.14,1.132,-1.14,0.067137808,0.30263159,0.98135394,0.53977311,0.01864608,0.01864608,0.46022686,0,263.54825,144.95918,5.0075121,5.0075121,123.59657,0,0.067137808,0.30263159,14.409972,7.5555553,4.2666669,10.856484,5.589323,3.1138031,3.3711331,41.766273,23.509726,7.4478941,0,0,0,0,14,0,0,0,0,233.81888,21.924551,0,4.151,21.999775,0,0,41.852516,0,0,0,147.51663,0,77.138885,7.4215999,0,21.999775,0,10.486856,6.37115,141.14548,41.852516,66.652031,18.459999,0.66775733,268.55576,362.8833,4.46,2.2310083,-127.33762,-780.82245,-39.113529,-8.4611702,8.4611702,0.13689999,55.025803,12.831114,-2.0707064,38.632786,0.0018280073,1.2039353,0.15814053,3.8833699,0.06932541,-0.48143783,40.703495,1.9464784,-127.67452,-774.36005,-41.344372,-8.4216204,8.4216204,-0.05858,0.56387872,4355.5127,4.2396188,1.9912574,-119.67001,-766.54712,-36.457069,-8.61168,8.61168,0.0073000002,528.7019,351.15558,177.54633,517.43402,11.267879,397.50809,202.40282,173.60924,195.10529,0.66418445,0.33581558,0.97868764,0.021312347,0.75185674,0.38282976,295.15067,0.94939405,0.020604817,4.70327,1.2126646,0.67512518,255.23438
mol2375,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-].Oc1cc2c(cc1OC)CC[N+](C)C2CC(C)C,173.5,9,0.55555558,1.25,4,2.7728934,8.996788,1041,58,12,61,106.1056,1.739436,26,12,0.19354838,12,62,3,12,0.19354838,47,0,19.510126,13.508072,10.517681,6.3454766,0,494.457,35,0,0,21,0,0,0,4,10,0,0,36,26.610001,14.593493,16.292707,7.6622686,0,0.32256484,6.1699252,176,1.1522834e-08,3.9966161,-3.9966161,0.087245122,0.20507717,99.986588,107.68926,24.328386,0,29.106865,6.6995511,22.018116,26.718348,37.495354,0,0,0,101.79314,31.605757,0.60769963,0.40540794,0.27367169,0.39230037,0.59459203,0.11862869,296.21796,197.61261,133.3989,191.22343,289.82877,57.824532,3.997,-3.993,3.997,-3.993,0.087315485,0.20535938,0.60769963,0.40540794,0.27367169,0.39230037,0.59459203,0.11862869,296.21796,197.61261,133.3989,191.22343,289.82877,57.824532,0.087315485,0.20535938,31.219135,13.693048,7.7558475,24.695644,10.752709,6.0581765,7.5870028,66.716621,36.385384,11.877218,2,1,1,2,17,13.566921,13.566921,0,0,253.12604,158.22963,27.133842,2.91487,64.894653,21.256849,42.683342,171.2446,10.781946,87.14946,0,52.929554,22.850374,90.652557,12.0626,67.064507,61.77034,157.21582,26.083403,8.2702427,90.666367,18.439579,134.93309,214.64999,0.83943528,487.44138,589.03528,4.7639999,18.44063,-306.52628,-2599.3655,-111.35095,-8.7220402,8.7220402,-0.83006001,126.47969,27.35825,2.2128615,76.996307,0.24661352,-39.207321,2.1351366,10.21113,3.9063988,9.5322514,74.783447,20.739765,-307.49179,-2558.9053,-49.189941,-8.4541502,8.4541502,-1.33429,3.8204963,10752.952,4.6633668,19.399332,-280.40845,-2548.3022,-161.17155,-8.8099003,8.8099003,-1.29136,707.24884,413.51367,293.73514,407.19373,300.05511,1652.8142,1172.8844,119.77853,479.92975,0.58467919,0.41532078,0.5757432,0.42425677,2.3369627,1.658376,494.66183,1.1479394,0.17882398,3.8052883,2.0682051,1.6091646,430.73438
mol2376,O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,173.5,10,0.5,1,5,2.9431849,8.50912,802,44,0,51,59.37635,1.1642421,30,3,0.055555556,0,54,1,3,0.055555556,53,0,13.606174,12.750712,9.163413,8.7010899,0,290.44699,21,0,0,19,0,0,0,0,2,0,0,24,14.828063,12.828063,9.9491606,8.7944603,0,0.49641782,5.5849624,126,1.6237674,1.275551,-1.275551,0.16445933,0.30714306,128.13213,9.1703148,8.458519,0,10.324173,0,0,69.610504,37.495354,0,0,0,13.566921,7.7675405,0.88873178,0.45141944,0.074982613,0.1112682,0.54858053,0.036285587,252.86682,128.44032,21.334461,31.658634,156.08513,10.324173,1.276,-1.275,1.276,-1.275,0.1645768,0.30745098,0.88873178,0.45141944,0.074982613,0.1112682,0.54858053,0.036285587,252.86682,128.44032,21.334461,31.658634,156.08513,10.324173,0.1645768,0.30745098,14.583333,4.7468772,1.9262782,13.946984,4.5291867,1.8346649,3.0080237,55.047791,33.754211,8.3488646,2,0,0,1,18,13.566921,0,0,0,218.38603,8.458519,13.566921,3.9591,25.385227,5.6876111,30.330866,0,17.643185,0,0,0,169.81564,66.652031,8.2740803,23.862217,25.385227,17.643185,6.4686494,0,169.81564,5.6876111,66.652031,37.299999,0.67207092,284.52545,432.16718,3.6229999,1.7951608,-151.29625,-1251.6692,-130.27208,-10.05825,10.05825,0.97566998,84.820595,22.484018,-0.16226158,40.313805,0.016988855,-4.8419251,0.2943036,8.2347345,0.020219393,13.476747,40.476067,2.0275366,-151.76045,-1233.6854,-80.924759,-10.40781,10.40781,0.76002997,0.37465662,3477.7793,3.4603305,1.7803127,-143.24464,-1235.7067,-122.54096,-10.29282,10.29282,0.87343001,495.96484,383.77603,112.1888,417.83835,78.12648,489.69821,143.04073,271.58725,346.6575,0.77379686,0.22620313,0.84247577,0.15752423,0.98736483,0.28840899,323.05518,0.93288207,0.16593046,2.9967124,1.5156162,1.2206978,311.34375
mol2377,Sc1sc([nH0][nH0]1)c1oc([N+](=O)[O-])cc1,173.5,8,0.5,1,4,2.7828066,7.2873816,310,16,10,17,37.712429,2.2183783,3,3,0.16666667,10,18,1,3,0.16666667,7,0,8.2874718,3.1547005,4.7004662,1.1606836,1,229.24001,14,0,0,6,0,0,0,3,3,0,2,15,10.129392,3.7236147,6.6647038,1.6498299,0,0.61744827,4.9068904,72,1.8523169,1.446817,-1.446817,0.30693677,0.24649212,12.254904,31.437351,16.456711,0,19.760618,8.458519,12.949531,4.0280342,0,26.362989,18.842079,0,2.503756,33.931049,0.58497608,0.45815256,0.19485359,0.41502392,0.54184741,0.22017033,109.38206,85.667908,36.434803,77.60347,101.31763,41.168667,1.448,-1.448,1.448,-1.448,0.30662984,0.24654695,0.58497608,0.45815256,0.19485359,0.41502392,0.54184741,0.22017033,109.38206,85.667908,36.434803,77.60347,101.31763,41.168667,0.30662984,0.24654695,10.515555,4.2448978,2.3431952,8.7738733,3.4883361,1.903224,2.1861584,24.06638,12.331621,5.224741,2,0,0,0,5,18.842079,0,0,0,86.790154,77.170143,0,1.767,0,40.411633,0,50.935009,0,55.614456,0,41.664764,0,36.29768,5.1518402,16.592962,33.326015,50.935009,0,11.398388,35.286369,0,77.384796,123.54,1.0552639,186.98553,217.23477,2.329,7.7972155,-120.28367,-561.52869,85.405861,-9.2094002,9.2094002,-2.0525999,10.782495,5.9591045,0.17290092,4.3514214,0.00012777172,-19.87019,-0.055059619,0.52617335,0.072010539,0.00072694599,4.1785207,6.9567938,-123.55354,-566.51721,52.562401,-9.7582397,9.7582397,-2.1094501,2.7724791,2497.2214,3.3005273,6.5824814,-108.01456,-538.61823,67.825539,-9.6607103,9.6607103,-2.3260801,381.23044,183.71611,197.51434,230.82944,150.40102,266.02094,286.00076,13.798234,19.979843,0.48190302,0.51809698,0.60548532,0.39451468,0.69779557,0.75020444,197.94626,1.3517008,2.37479e-06,3.0968738,1.2355028,0.0047723921,169.59375
mol2378,O=C(OCC)C(=Cc1cc(N)cc(c1)C=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,173.5,14,0.5,1,7,3.6322579,9.6438599,2842,45,6,58,89.273438,1.5391972,27,19,0.3275862,6,58,6,21,0.36206895,46,0,18.058516,14.215178,9.7915478,6.7151785,0,433.457,31,0,0,22,0,0,0,1,8,0,0,31,23.38854,15.560114,14.763988,8.2442436,0,0.3451173,5.9541965,142,2.8668842,2.9853313,-2.9853313,0.10036835,0.10436486,57.884182,115.25519,21.655106,0,0,58.833996,0,140.68231,0,0,0,0,54.267685,16.666143,0.72107613,0.45484918,0.15246566,0.27892387,0.54515082,0.1264582,335.47678,211.61613,70.93383,129.76782,253.62848,58.833996,2.983,-2.987,2.983,-2.987,0.1005699,0.10445262,0.72107613,0.45484918,0.15246566,0.27892387,0.54515082,0.1264582,335.47678,211.61613,70.93383,129.76782,253.62848,58.833996,0.1005699,0.10445262,29.032259,15.76875,10.208333,22.427809,12.069921,7.7612305,8.7323198,64.23941,40.352589,11.452758,4,0,0,1,17,54.267685,0,0,17.742489,293.74432,75.548576,0,2.2880001,32.897186,30.981857,139.44841,83.705032,6.37115,6.37115,0,52.929554,35.286369,136.06081,11.33404,139.44841,0,0,12.7423,2.7567475,85.826744,149.97327,133.30406,131.22,0.7604968,465.2446,569.96558,3.253,3.0768583,-258.40607,-2000.2017,-289.55145,-8.75772,8.75772,-0.79544002,83.910126,17.463549,-4.8894739,41.20887,0.024070363,-1.0201838,0.64912814,2.2076883,1.0281936,22.356819,46.098347,2.7131922,-259.31134,-1984.119,-283.37137,-9.2732897,9.2732897,-0.85865003,0.075517364,10082.52,4.8229365,2.5883467,-239.99173,-1969.7516,-285.34955,-9.0129499,9.0129499,-0.85346001,783.24829,548.61023,234.63806,651.81909,131.42917,1636.5043,700.86389,313.97217,935.64038,0.7004295,0.29957047,0.83219987,0.16780014,2.0893812,0.89481699,484.54083,1.0346965,0.24312578,4.4559317,2.2169971,2.1971211,418.92188
mol2379,O=C(OC1CCCCCC1OC(=O)Nc1ccccc1)Nc1ccccc1,173.5,15,0.46666667,0.875,8,3.6399305,9.2120867,2062,38,12,51,77.01593,1.5101162,24,8,0.1509434,12,53,2,8,0.1509434,39,0,15.09673,12.463737,9.2590981,6.9711971,0,368.43298,27,0,0,21,0,0,0,2,4,0,0,29,18.89913,14.070704,13.20351,8.7828226,0,0.40063059,5.8579812,132,1.4629436,2.3809319,-2.3809319,0.15346172,0.12685452,56.052963,60.994488,0,17.238026,0,0,38.399021,66.422241,99.633362,0,0,27.133842,5.0075121,0.27378201,0.80920607,0.53473783,0.087335788,0.1907939,0.46526217,0.10345811,300.34109,198.47075,32.415134,70.814156,172.68449,38.399021,2.3859999,-2.381,2.3859999,-2.381,0.15297569,0.12683746,0.80920607,0.53473783,0.087335788,0.1907939,0.46526217,0.10345811,300.34109,198.47075,32.415134,70.814156,172.68449,38.399021,0.15297569,0.12683746,21.702734,11.869978,7.7355371,16.786806,9.0843735,5.8736243,5.6480603,58.371033,33.30497,10.425745,2,0,0,2,17,27.133842,0,0,11.365152,254.04446,56.805637,0,5.1851001,0,50.654774,34.937073,0,0,0,0,176.43184,94.342026,53.237926,10.37524,69.724205,0,0,12.937299,41.534996,270.77386,14.633273,0,76.660004,0.72803491,371.15524,506.065,4.52774,2.4143066,-204.45839,-1545.9832,-117.6569,-8.9342003,8.9342003,0.20194,61.668983,18.694927,-9.8386345,39.661564,0.0058569466,-3.1328437,0.39795655,4.4543729,0.54939038,-1.5456942,49.500198,2.5313375,-204.99051,-1527.2974,-99.994347,-8.8461103,8.8461103,0.0142,0.16176824,8249.8926,4.7320018,2.4439607,-188.94627,-1518.8369,-116.64373,-8.8618202,8.8618202,0.087310001,671.00256,422.15637,248.84618,609.41071,61.591824,1007.2651,592.50275,173.3102,414.76236,0.6291427,0.37085727,0.90820926,0.091790743,1.5011345,0.88301116,403.87802,1.0026666,0.074304573,4.3047938,2.4093034,1.173438,367.45312
mol2382,S1C(=CC(=CC1[P+]([O-])(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1,173.5,11,0.45454547,0.83333331,6,3.2920804,9.7721672,2620,55,24,55,73.051407,1.3282075,23,5,0.084745765,24,59,2,5,0.084745765,33,0,19.253691,16.279057,13.325532,9.3420935,0,450.54199,32,0,0,29,0,0,0,0,1,1,1,36,21.804909,19.597801,15.748168,13.565646,0,0.36708876,6.1699252,172,1.4171561,1.8273731,-1.8273731,0.063940629,0.37612948,7.759459,101.2966,6.4169097,0,0,0,0,80.155045,215.83908,0,0,0,0,15.729136,0.96318054,0.72969574,0.036819465,0.036819465,0.27030426,0,411.4671,311.72327,15.729136,15.729136,115.47297,0,1.8279999,-1.827,1.8279999,-1.827,0.064004377,0.37602627,0.96318054,0.72969574,0.036819465,0.036819465,0.27030426,0,411.4671,311.72327,15.729136,15.729136,115.47297,0,0.064004377,0.37602627,23.728395,11.16,5.3265305,18.304832,8.5324335,4.0467577,4.880774,73.708237,35.861759,13.994822,1,0,0,0,30,15.729136,0,0,0,391.52094,3.574858,0,5.8999,23.146585,0,0,0,6.37115,0,0,392.88635,0,43.228275,13.929,22.433765,0,0,6.37115,5.4491291,388.15005,0,43.228275,17.07,0.71546489,427.19623,629.71924,7.776,4.3890619,-202.52423,-1795.6641,76.500023,-8.0961504,8.0961504,-0.36941001,91.504509,5.8207598,-3.5537634,63.618137,0.035564788,-11.265447,0.47213316,7.4462085,3.4036283,14.111705,67.171898,3.7527132,-205.36021,-1768.0747,117.06129,-8.7243299,8.7243299,-0.86808997,1.4313054,7998.751,4.2135043,2.1637852,-190.29115,-1734.5409,103.40654,-8.2622204,8.2622204,-0.43974,735.91638,389.46695,346.4494,714.62933,21.287041,711.94556,632.96307,43.017544,78.982521,0.5292272,0.4707728,0.9710741,0.028925898,0.96742731,0.86010194,471.15265,1.0065517,0.33478853,3.4044926,2.7106483,1.9698704,447.60938
mol2384,O=C1C2=C(C(=O)C(O)=C1C(C)C)C1(C)CCCC(C)(C)C1CC2O,174,9,0.44444445,0.80000001,5,2.9034419,8.9337559,1092,53,0,52,67.378365,1.2957377,28,8,0.14814815,0,54,4,8,0.14814815,50,0,15.271401,13.560478,8.9730587,8.083004,0,332.44,24,0,0,20,0,0,0,0,4,0,0,26,18.02458,14.02458,11.020397,8.7109957,0,0.43739632,5.7004399,138,2.0449767,1.8372722,-1.8372722,0.11836537,0.21065941,113.26027,9.1703148,8.458519,8.458519,29.106865,0,0,26.103939,102.4397,0,0,0,27.133842,15.535081,0.78868783,0.50405997,0.12561984,0.21131219,0.49594003,0.085692339,267.89127,171.21257,42.668922,71.775787,168.45448,29.106865,1.844,-1.837,1.844,-1.837,0.11767896,0.21066958,0.78868783,0.50405997,0.12561984,0.21131219,0.49594003,0.085692339,267.89127,171.21257,42.668922,71.775787,168.45448,29.106865,0.11767896,0.21066958,18.781065,6.0205517,2.6441207,16.203318,5.1590695,2.2547271,3.4830854,57.078205,32.525795,9.143343,4,0,0,3,17,13.566921,0,0,0,229.77745,25.375559,40.700764,3.5000999,25.385227,11.375222,54.193081,25.385227,8.8215923,14.800153,0,0,75.473625,166.63008,9.1385603,47.724434,25.385227,34.206818,21.268803,0,75.473625,11.375222,166.63008,74.599998,0.70975029,339.66705,468.39005,3.3050001,1.9027848,-183.3714,-1505.9591,-162.39679,-10.02002,10.02002,-1.55694,79.998428,15.794009,0.99996114,55.168922,0.0063749542,-5.5783839,1.4937253,9.3433008,1.3419024,-1.807901,54.168961,1.6180819,-183.94582,-1479.9143,-120.85844,-9.9673796,9.9673796,-1.37484,0.41921535,4097.3379,3.5107043,2.4052446,-172.45866,-1483.8823,-165.62166,-10.1496,10.1496,-1.60254,540.34253,372.41745,167.92505,440.35843,99.984085,686.73779,308.47833,204.49242,378.25949,0.68922478,0.31077519,0.81496167,0.18503836,1.2709305,0.57089406,348.33002,0.99120241,0.11814652,3.5189078,1.6213926,1.2095346,335.39062
mol2386,O=C(Nc1ccc(C)cc1)c1cccc2ccccc21,174,11,0.45454547,0.83333331,6,3.1941922,8.3359776,836,30,16,35,45.862896,1.3103684,15,4,0.10810811,17,37,1,4,0.10810811,19,0,11.259101,10.350853,6.5968585,5.8927345,0,261.32401,20,0,0,18,0,0,0,1,1,0,0,22,13.949383,12.242276,9.7371836,8.3433371,0,0.49991596,5.4594316,104,1.5462277,1.2848613,-1.2848613,0.19994982,0.2507101,21.704248,46.919247,0,8.6190128,0,12.949531,0,59.92947,100.24777,0,0,0,13.566921,0.13689101,0.8990683,0.65845805,0.051894009,0.10093169,0.34154195,0.049037676,237.41975,173.88106,13.703812,26.653343,90.192039,12.949531,1.286,-1.284,1.286,-1.284,0.19984448,0.25077882,0.8990683,0.65845805,0.051894009,0.10093169,0.34154195,0.049037676,237.41975,173.88106,13.703812,26.653343,90.192039,12.949531,0.19984448,0.25077882,14.917356,6.8400002,3.6213019,10.055938,4.5055785,2.3452017,2.2653909,43.583897,18.016106,8.1849794,1,0,0,1,16,13.566921,0,0,5.6825762,212.13605,19.649082,0,4.4005198,0,23.269535,0,0,30.233366,0,0,199.22096,0,36.082764,8.3080196,23.862217,0,0,6.37115,25.913427,194.07503,5.2587838,33.326015,29.1,0.68376249,264.07309,382.18533,4.3769999,3.5345104,-131.71762,-867.60468,32.502941,-8.5753002,8.5753002,-0.71916997,66.485733,4.8022285,-1.0904438,48.21896,0.041962713,-3.0508032,0.62501121,5.1380706,0.14445528,7.6595049,49.309402,3.4868848,-131.89064,-860.26068,30.533079,-8.6092997,8.6092997,-0.77745998,0.47131494,3552.5935,3.6870847,3.3505125,-122.23714,-849.9964,25.25691,-8.5621405,8.5621405,-0.84306002,511.24905,270.21948,241.02956,483.00912,28.239931,347.50226,309.48196,29.189928,38.020306,0.52854764,0.47145233,0.94476289,0.055237133,0.6797123,0.60534483,291.75793,0.96635669,0.056209818,3.8083215,1.629014,0.9029001,270.42188
mol2389,ClCc1c(Cl)c(Cl)c(CCl)c(Cl)c1Cl,174,7,0.42857143,0.75,4,2.4110274,7.3563838,273,25,6,18,27.548876,1.530493,4,2,0.11111111,6,18,0,2,0.11111111,12,0,11.217574,4.4142137,6.0784612,2.2071068,1,312.83798,14,0,0,8,6,0,0,0,0,0,0,14,10.878315,4.878315,6.5401111,2.8164966,0,0.59167278,4.8073549,68,2.8464475,0.56723261,-0.56723261,0.11514642,0.21208337,21.478622,40.104027,0,0,0,0,0,0,118.32779,59.163895,0,0,0,0,1,0.74241215,0,0,0.25758788,0,239.07433,177.49168,0,0,61.582649,0,0.56599998,-0.56800002,0.56599998,-0.56800002,0.11484099,0.21126761,1,0.74241215,0,0,0.25758788,0,239.07433,177.49168,0,0,61.582649,0,0.11484099,0.21126761,12.071428,4.6799998,2.0204082,18.20701,7.2813678,3.2181716,9.4694242,29.827171,6.892828,6.3445439,0,0,0,0,14,0,0,0,0,236.22714,0,0,6.4158001,0,0,0,0,6.37115,0,0,14.002426,0,273.25873,6.7365999,0,0,0,6.37115,14.002426,38.366875,0,234.89186,0,1.1439828,239.07433,273.46393,5.7140002,0.01640122,-144.06317,-643.51501,-23.474199,-9.8182697,9.8182697,-1.10422,36.99395,1.3964758,-0.30184677,29.324848,0.01673336,-1.3369375,0.82117397,4.3909554,0.02124517,1.043763,29.626696,0.019949937,-139.07173,-631.68134,-20.26042,-10.4818,10.4818,-1.81916,0.00061705458,2892.4092,3.0406759,0.013638182,-126.18882,-625.29321,-19.025591,-9.3358002,9.3358002,-1.01266,416.36005,93.643913,322.71613,416.36005,0,53.002453,183.30276,229.07222,130.30031,0.2249109,0.77508909,1,0,0.12729956,0.44025061,245.6795,1.3507138,0.061673645,2.4077628,1.4633864,0.59794813,231.60938
mol2393,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(=O)c1ccccc1)C(=O)c1ccccc1,174,12,0.5,1,6,3.3011227,9.3677979,1909,47,18,40,65.909233,1.6477309,12,6,0.14285715,18,42,4,6,0.14285715,20,0,14.27212,10.928204,8.0618267,6.4760675,0,376.32401,28,0,0,20,0,0,0,2,6,0,0,30,20.258783,13.104083,13.396754,9.2659864,0,0.38983503,5.9068904,144,1.7948496,2.2045279,-2.2045279,0.13080995,0.12992379,4.4170794,71.495605,4.4170794,16.917038,0,13.399102,0,12.254904,122.54904,0,0,0,94.995941,0,0.6816085,0.67499697,0.27903396,0.3183915,0.325003,0.039357521,232.05075,229.79988,94.995941,108.39504,110.6459,13.399102,2.2030001,-2.2030001,2.2030001,-2.2030001,0.13073082,0.12982297,0.6816085,0.67499697,0.27903396,0.3183915,0.325003,0.039357521,232.05075,229.79988,94.995941,108.39504,110.6459,13.399102,0.13073082,0.12982297,22.68,10.346939,5.3890305,14.807447,6.6384411,3.4146941,3.5106559,50.213516,17.546484,9.9045343,2,0,0,0,18,27.133842,0,0,0,206.59216,98.178238,0,3.9649999,0,25.546455,0,101.87002,60.466732,0,0,211.71822,0,5.513495,9.9499798,61.895664,0,101.87002,12.7423,5.513495,211.71822,11.375222,0,125.78,0.82195926,340.44577,457.83777,4.8759999,5.147377,-219.12321,-1561.5605,45.83316,-10.27326,10.27326,-2.0395999,95.586739,12.321612,-10.013465,50.073437,0.21058249,-8.710783,2.7182062,4.2208352,0.66713202,26.042063,60.086903,5.1400175,-219.57037,-1544.5139,55.830051,-9.9997196,9.9997196,-2.0822401,1.0311892,5865.0752,3.9478064,5.2341237,-200.90205,-1529.163,10.42219,-10.36056,10.36056,-2.10026,593.2453,246.08141,347.16391,395.91913,197.32619,542.11737,764.80206,101.0825,222.68474,0.41480547,0.58519453,0.66737843,0.33262157,0.91381651,1.2891835,361.36682,1.1480402,0.11069582,3.7096329,1.9051335,1.2342314,327.79688
mol2394,s1c2ccccc2[nH0]c1NC(=O)C(C(F)(F)F)C(F)(F)F,174,9,0.44444445,0.80000001,5,3.0913384,8.4963827,921,31,9,27,57.308666,2.1225431,6,5,0.17857143,10,28,1,5,0.17857143,17,0,10.734745,5.8867512,6.2033515,2.6933756,0,328.23599,21,0,0,11,0,6,0,2,1,0,1,22,15.836499,6.7151785,9.5873537,3.5605135,0,0.46827638,5.4594316,112,1.984085,2.117959,-2.117959,0.19339465,0.15063888,0,41.193104,0,8.6190128,32.710148,0,18.091003,16.439505,36.764713,0,71.451813,5.6825762,13.566921,0.13689101,0.71311706,0.58875567,0.079239473,0.28688294,0.41124436,0.20764345,174.46815,144.04242,19.386389,70.187538,100.61327,50.801151,2.119,-2.1210001,2.119,-2.1210001,0.1934875,0.15040076,0.71311706,0.58875567,0.079239473,0.28688294,0.41124436,0.20764345,174.46815,144.04242,19.386389,70.187538,100.61327,50.801151,0.1934875,0.15040076,17.355371,6.2456746,4.260355,14.047875,4.9982738,3.3797934,3.3435774,32.604759,18.995241,6.4144578,2,0,0,1,15,19.249496,0,0,5.6825762,178.93056,32.815708,0,3.9756,0,55.574097,23.862217,0,4.4107962,0,0,73.462662,0,121.53912,6.3849702,23.862217,106.54621,19.929829,0,21.401424,70.572739,5.2587838,31.277687,41.990002,1.0752177,244.65569,305.27399,3.16852,2.8037579,-231.17651,-1226.9084,-276.41687,-9.1244898,9.1244898,-0.94064999,34.628658,12.260229,-10.895489,12.820101,0.019142672,-4.3964658,-0.88225192,1.7664022,1.338694,8.6450348,23.71559,3.9252486,-231.27031,-1217.9945,-274.92468,-9.29004,9.29004,-1.07866,0.55194432,4386.6348,3.6557176,3.8197834,-210.00609,-1172.1,-288.77121,-9.3881502,9.3881502,-1.1412801,454.35962,178.21173,276.14789,374.87311,79.486526,377.63068,585.70966,97.93615,208.07899,0.39222616,0.60777384,0.8250581,0.17494188,0.83112729,1.2890882,256.5697,1.454282,0.029757792,3.7194066,1.2961814,0.64161426,225.70312
mol2396,FC(F)(F)C(C(=O)Nc1ccc(cc1)C(=O)C)C(F)(F)F,174,10,0.5,1,5,3.2049217,8.4813747,966,31,6,30,58.148067,1.9382689,9,7,0.23333333,6,30,2,7,0.23333333,22,0,10.471035,6.8867512,5.4795341,3.4373927,0,313.19699,21,0,0,12,0,6,0,1,2,0,0,21,16.422285,7.7151785,9.4255571,4.4543605,0,0.45371634,5.3923173,106,2.6225233,2.0822375,-2.0822375,0.19671229,0.15627949,21.704248,21.326929,0,17.077532,12.949531,0,18.091003,67.767296,0,0,71.451813,0,27.133842,0.13689101,0.77367073,0.64621341,0.10584859,0.22632928,0.35378656,0.12048069,199.32782,166.48984,27.270733,58.311268,91.149246,31.040535,2.085,-2.0840001,2.085,-2.0840001,0.19664268,0.1559501,0.77367073,0.64621341,0.10584859,0.22632928,0.35378656,0.12048069,199.32782,166.48984,27.270733,58.311268,91.149246,31.040535,0.19664268,0.1559501,19.047619,7.0507812,5.6055365,14.578542,5.3186989,4.181469,3.6923273,33.167137,19.632862,6.1507382,2,0,0,1,15,27.133842,0,0,5.6825762,186.60233,28.107601,0,3.5685,0,44.476177,23.862217,0,31.458588,0,0,70.572739,0,125.84344,6.0676198,47.724434,89.760681,19.929829,3.185575,20.767498,70.572739,10.946395,33.326015,46.169998,1.0008109,257.6391,312.94327,2.39452,1.7452636,-235.04333,-1254.396,-352.6994,-9.5267,9.5267,-0.85991001,40.74379,8.1117334,-10.165399,21.637247,0.024411257,-7.9891338,0.76791906,1.9304076,1.1734333,8.2720699,31.802645,2.1369891,-233.72728,-1239.3234,-324.71518,-9.5614595,9.5614595,-0.98201001,0.36145884,4588.6118,3.827647,1.9660771,-214.81914,-1205.7617,-364.34772,-9.5036201,9.5036201,-0.95014,465.29477,169.0235,296.27127,405.97195,59.322819,352.414,617.42938,127.24779,265.01535,0.3632611,0.6367389,0.87250489,0.12749512,0.75739944,1.3269639,266.78775,1.3572081,0.032941446,3.6406562,1.3598092,0.66077101,230.76562
mol2397,O=C(N)NN=C(OC(=O)C)C=Cc1ccccc1,174,10,0.5,1,5,3.1761174,8.0371704,699,19,6,31,52.945045,1.7079047,13,8,0.25806451,6,31,4,10,0.32258064,21,0,9.790761,7.0414519,5.1237526,3.3213673,1,247.254,18,0,0,12,0,0,0,3,3,0,0,18,13.380469,8.2591486,8.575387,4.7103434,0,0.50325835,5.1699252,80,2.2608397,1.867977,-1.867977,0.17867166,0.1877061,31.543835,29.857702,0,38.806568,0,14.708499,17.440542,14.463444,73.529427,9.4210396,0,17.442276,16.070677,6.6511192,0.73210931,0.5096705,0.14879157,0.26789072,0.49032947,0.11909914,197.62201,137.57797,40.16407,72.31311,132.35715,32.14904,1.867,-1.869,1.867,-1.869,0.17889662,0.18780096,0.73210931,0.5096705,0.14879157,0.26789072,0.49032947,0.11909914,197.62201,137.57797,40.16407,72.31311,132.35715,32.14904,0.17889662,0.18780096,16.055555,8.9917355,7.9338841,11.242179,6.1510639,5.3341899,3.8417423,35.494308,18.043692,6.7135782,3,0,0,2,9,36.554882,0,0,27.163528,142.27646,47.602329,0,1.2447,50.785416,17.39002,34.862103,0,3.185575,16.663008,0,105.85911,17.643185,57.188232,6.7396102,58.724319,16.663008,17.888229,3.185575,32.897186,105.85911,35.033207,33.326015,93.779999,0.76748657,269.93512,322.16068,1.954,4.8441901,-142.91113,-813.81213,-32.463879,-8.9439898,8.9439898,-0.45956999,44.196548,12.050161,-7.8920875,23.308979,0.037224814,-4.9814377,0.61372101,1.5515312,1.2900493,6.6349292,31.201067,5.0958343,-143.3119,-810.22766,-46.620281,-9.24366,9.24366,-0.34536001,0.67658347,3380.177,3.6974139,5.0815434,-129.57672,-793.09241,-41.335522,-8.8305397,8.8305397,-0.64528,491.38922,300.63345,190.75578,380.50247,110.88676,561.28265,356.52255,109.87766,204.76009,0.61180305,0.38819692,0.77434027,0.22565973,1.1422364,0.72554004,276.93362,1.0636725,0.011130102,3.3811688,2.1527398,0.35671094,232.45312
mol2398,FC(F)(F)C=1[nH0]2[nH0]c(cc2N=C(C)C=1)c1ccccc1,174,9,0.44444445,0.80000001,5,3.0025134,8.361578,768,31,11,30,51.174694,1.7058231,10,3,0.09375,11,32,2,3,0.09375,19,0,10.516986,8.0414515,5.9503651,4.0653839,0,277.24899,20,0,0,14,0,3,0,3,0,0,0,22,14.328063,9.3364992,9.4485083,5.6488485,0,0.49991596,5.4594316,110,1.7144462,1.4217387,-1.4217387,0.30553573,0.16383038,33.959152,36.557255,6.6995511,11.190562,0,0,9.0455017,31.002581,61.274521,0,45.146946,5.6825762,0,0,0.93877554,0.59489286,0.023622414,0.061224479,0.40510714,0.037602067,225.83057,143.10663,5.6825762,14.728078,97.452019,9.0455017,1.421,-1.42,1.421,-1.42,0.30541873,0.16408451,0.93877554,0.59489286,0.023622414,0.061224479,0.40510714,0.037602067,225.83057,143.10663,5.6825762,14.728078,97.452019,9.0455017,0.30541873,0.16408451,14.917356,5.6528926,3.1224489,10.295607,3.8179846,2.075645,1.9654235,36.278931,17.84107,6.8802848,2,0,0,0,13,15.103616,0,0,0,187.04787,31.289217,0,4.0592999,0,28.955841,0,0,0,16.78553,0,132.20135,0,80.534271,7.0760002,0,80.105446,7.7595162,0,11.02699,123.50229,2.7567475,33.326015,30.18,0.83981967,240.55864,330.12918,3.1877601,2.2920089,-173.62383,-991.08856,-20.613331,-9.0457497,9.0457497,-1.1794699,42.285702,6.577589,0.64579064,32.172394,0.00011455494,-1.3763438,-0.48721483,3.5258725,0.63658869,0.49695042,31.526602,2.4901536,-173.00726,-989.19501,-53.835018,-9.0344896,9.0344896,-1.37507,0.54716283,3282.1877,3.4406993,2.544728,-156.94388,-956.44708,-54.87384,-9.1059599,9.1059599,-1.52666,476.41895,241.21504,235.2039,458.37405,18.044884,342.76657,333.98953,6.0111475,8.7770443,0.50630867,0.49369133,0.96212393,0.037876081,0.71946466,0.7010417,263.80792,1.1409423,0.010558888,3.547724,1.7506838,0.36455151,243
mol2400,O=C(N)N1N=C(CC1c1ccc(OC)cc1)c1ccc2ccccc2c1,174,14,0.5,1,7,3.4790568,9.1038055,1705,42,16,45,67.429214,1.4984269,19,6,0.125,17,48,2,6,0.125,29,0,14.423584,12.13531,8.4478121,6.4372282,0,345.40198,26,0,0,21,0,0,0,3,2,0,0,29,18.095648,14.104083,12.652199,8.8989792,0,0.42228913,5.8579812,140,1.3823781,1.9327846,-1.9327846,0.1742772,0.18131761,42.229744,82.284821,0,17.238026,0,0,17.440542,45.598869,98.03923,0,9.4210396,13.566921,0,9.1548758,0.88010311,0.52475983,0.067831509,0.11989686,0.47524017,0.05206535,294.81174,175.78094,22.721796,40.162338,159.19313,17.440542,1.9299999,-1.9299999,1.9299999,-1.9299999,0.1746114,0.18134715,0.88010311,0.52475983,0.067831509,0.11989686,0.47524017,0.05206535,294.81174,175.78094,22.721796,40.162338,159.19313,17.440542,0.1746114,0.18134715,19.322235,8.56633,4.2244897,13.814047,6.0353279,2.9452493,3.2066271,54.533066,24.964933,10.102005,2,0,0,1,18,22.987961,0,0,17.742489,240.89407,35.102367,0,4.1736999,43.897076,10.588495,0,0,6.37115,52.046875,0,199.22096,22.850374,29.105644,10.23704,23.862217,30.664686,0,15.596547,38.043118,212.94344,7.5867038,35.383869,67.919998,0.72386253,334.97406,477.16516,4.1760001,2.1757464,-182.53116,-1339.2778,51.14682,-8.5331001,8.5331001,-0.63167,80.507545,15.393275,-5.2584848,51.489548,0.042968318,-2.9652479,0.69122839,5.6729078,0.74398702,7.2176189,56.748032,2.5411096,-182.88846,-1330.9127,24.43751,-8.5735703,8.5735703,-0.7008,0.58222395,6724.4878,4.412322,2.5472131,-167.07486,-1313.1045,30.213091,-8.5560303,8.5560303,-0.78934002,614.38416,380.71899,233.66519,550.58057,63.803593,734.78766,450.97382,147.0538,283.81384,0.61967576,0.38032421,0.89615035,0.10384966,1.1959742,0.73402578,369.34177,1.0195899,0.087247029,4.2997327,1.7947637,1.2700382,338.76562
mol2401,O=[N+]([O-])c1ccc2c(ccc(OC)c2C=O)c1,174,9,0.44444445,0.80000001,5,2.883291,7.8813491,500,28,10,26,42.66256,1.6408676,9,4,0.14814815,11,27,2,4,0.14814815,14,0,9.0443087,6.9641018,4.8742223,3.4373927,1,231.207,17,0,0,12,0,0,0,1,4,0,0,18,12.413849,8.1293917,8.1682339,4.857738,0,0.54234898,5.1699252,86,2.0319738,1.3035369,-1.3035369,0.20845,0.26635584,49.507465,48.81818,4.2653861,18.504883,0,6.6995511,0,28.926888,12.254904,0,0,0,47.497971,2.503756,0.7410652,0.41640306,0.2283403,0.2589348,0.58359694,0.030594494,162.27771,91.183517,50.001724,56.701275,127.79546,6.6995511,1.304,-1.303,1.304,-1.303,0.20858896,0.26630852,0.7410652,0.41640306,0.2283403,0.2589348,0.58359694,0.030594494,162.27771,91.183517,50.001724,56.701275,127.79546,6.6995511,0.20858896,0.26630852,13.432098,5.7600002,2.7128029,9.1886263,3.8369987,1.7689767,2.0739264,31.429136,13.968863,6.1153169,1,0,0,0,11,13.566921,0,0,0,147.41302,51.592876,0,2.5690999,10.999887,7.0856161,20.14522,50.935009,27.047791,35.383869,0,93.361847,0,8.0001755,6.25419,30.947832,10.999887,50.935009,8.4290028,7.9026761,88.215919,0,55.529087,72.120003,0.80986655,218.97899,285.48776,2.9790001,5.3410792,-136.35747,-745.87579,-19.215281,-9.4287701,9.4287701,-1.49612,65.522285,10.574673,0.34536946,42.81213,0.052345626,-9.9376211,1.3722651,4.9256091,0.23653686,5.7852664,42.466763,5.6993361,-136.69246,-740.69,-11.92953,-9.3673296,9.3673296,-1.57083,0.76172447,2471.8335,3.2697091,5.2652407,-125.4698,-728.90173,-35.025082,-9.5194502,9.5194502,-1.55685,412.97784,244.83156,168.14629,289.3089,123.66896,319.26035,219.09462,76.685272,100.16574,0.59284431,0.40715572,0.70054334,0.29945663,0.77306896,0.5305239,231.03877,1.0917255,0.012249083,2.9807854,1.6382715,0.32990015,211.78125
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mol2411,O=C(Nc1ccccc1CC)c1cccc2ccccc21,175,10,0.5,1,5,3.1439679,8.4968929,928,33,16,38,49.223755,1.295362,17,5,0.125,17,40,1,5,0.125,22,0,11.966208,11.05796,7.1635017,6.4593778,0,275.35098,21,0,0,19,0,0,0,1,1,0,0,23,14.656489,12.949383,10.292025,8.8981781,0,0.48250595,5.523562,108,1.5986352,1.3345771,-1.3345771,0.19250618,0.24119082,30.235022,46.919247,0,8.6190128,0,12.949531,0,39.836739,129.04181,0,0,0,13.566921,0.13689101,0.90525115,0.64905441,0.048715107,0.094748855,0.35094559,0.046033747,254.65184,182.58237,13.703812,26.653343,98.722809,12.949531,1.334,-1.334,1.334,-1.334,0.19265367,0.24137931,0.90525115,0.64905441,0.048715107,0.094748855,0.35094559,0.046033747,254.65184,182.58237,13.703812,26.653343,98.722809,12.949531,0.19265367,0.24137931,15.879017,7.5130072,3.6734693,10.927877,5.0645928,2.4370778,2.6354883,46.677483,20.202518,8.6630087,1,0,0,1,17,13.566921,0,0,5.6825762,227.94455,19.649082,0,4.65447,0,23.269535,0,0,30.233366,18.868406,0,199.22096,0,36.082764,8.7721205,23.862217,0,0,6.37115,25.913427,212.94344,5.2587838,33.326015,29.1,0.67717946,281.30518,406.61453,4.8499999,3.6856062,-138.47003,-955.86346,28.41581,-8.6584797,8.6584797,-0.70559001,70.298485,6.2890534,-0.68173188,52.842731,0.0039172894,-2.0864754,0.88955808,6.3374028,0.12756512,3.9358225,53.524464,3.2492814,-138.66119,-947.08734,32.99147,-8.6369696,8.6369696,-0.77160001,0.49982789,3718.5696,3.6748924,3.6080866,-128.7131,-937.87085,24.37937,-8.6279097,8.6279097,-0.83506,536.42969,294.39285,242.03688,513.78986,22.639868,392.72006,322.8772,52.355965,69.842857,0.54880041,0.45119959,0.95779526,0.042204723,0.73209971,0.60190028,309.92963,0.93911344,0.11112813,3.5432312,1.7931607,1.1811675,293.20312
mol2412,O=C(Oc1ccc(OC)cc1)c1ccc(cc1)CCCCCCCC,175,19,0.47368422,0.89999998,10,3.9246669,8.9215946,1986,32,12,53,66.111465,1.2473861,28,13,0.24074075,12,54,1,13,0.24074075,41,0,15.293295,14.068549,9.1781397,7.9533944,0,340.46298,25,0,0,22,0,0,0,0,3,0,0,26,17.907566,15.493353,12.223877,9.7146749,0,0.41335541,5.7004399,116,1.5378691,1.6667103,-1.6667103,0.17925635,0.20874074,99.717758,63.836285,0,0,0,14.708499,0,93.140587,86.764053,0,0,0,16.070677,2.503756,0.91165578,0.52683079,0.049302842,0.088344187,0.47316924,0.039041344,343.45868,198.47908,18.574432,33.282932,178.26254,14.708499,1.67,-1.668,1.67,-1.668,0.17904192,0.2086331,0.91165578,0.52683079,0.049302842,0.088344187,0.47316924,0.039041344,343.45868,198.47908,18.574432,33.282932,178.26254,14.708499,0.17904192,0.2086331,21.301775,12.398438,8.0443211,16.779224,9.6624584,6.2191262,6.4851422,59.796204,35.399796,10.338558,1,0,0,0,19,13.566921,0,0,0,306.61139,36.633049,0,5.8173699,21.999775,7.7454643,0,0,30.233366,54.252274,0,141.14548,113.21043,43.81287,10.14745,23.862217,21.999775,0,16.858006,0,273.2243,7.7454643,68.709885,35.529999,0.66674143,376.74161,510.63721,6.882,2.6065459,-180.57314,-1267.2708,-109.36485,-8.9368401,8.9368401,-0.40356001,63.580334,16.255583,-1.3045553,49.899776,0.038090844,0.19963327,0.95596743,4.574265,1.5988095,-8.1433487,51.20433,2.2112193,-181.10402,-1254.4248,-100.00299,-8.7762499,8.7762499,-0.55105001,0.43148795,12542.306,6.0695114,2.4067259,-169.97214,-1249.8812,-103.43505,-9.0230303,9.0230303,-0.46046001,707.8949,499.33521,208.55969,665.71289,42.181984,833.88977,347.87756,290.77551,486.01221,0.70538044,0.29461956,0.9404121,0.059587922,1.1779853,0.49142545,415.19983,0.92868054,0.025842363,6.4559288,1.228227,1.0378267,366.60938
mol2413,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNC=1C(=O)N(N(C)C=1C)c1ccccc1,175,16,0.5,1,8,3.7212596,9.9750633,3709,66,12,57,94.761055,1.6624746,22,8,0.13114753,12,61,7,9,0.14754099,42,0,19.234316,14.773502,10.811038,6.5267091,1,470.48898,35,0,0,25,0,0,0,6,4,0,0,39,24.852642,16.999271,16.807438,9.1185913,0,0.34185782,6.2854023,194,1.2726338,3.0486467,-3.0486467,0.093770422,0.11754197,93.773941,68.928558,22.018116,8.6190128,10.324173,38.848595,0,72.258308,73.529427,0,9.4210396,3.8753545,40.837654,7.7675405,0.77420497,0.46132502,0.11657119,0.22579505,0.53867495,0.10922385,348.5484,207.68932,52.480549,101.65331,242.51241,49.172764,3.0480001,-3.05,3.0480001,-3.05,0.093832023,0.11737705,0.77420497,0.46132502,0.11657119,0.22579505,0.53867495,0.10922385,348.5484,207.68932,52.480549,101.65331,242.51241,49.172764,0.093832023,0.11737705,26.60092,11.00654,4.8188233,18.252615,7.4617033,3.2383411,3.8913028,68.477448,32.864555,12.687093,5,0,0,3,16,50.121803,0,0,15.103616,266.40894,80.804871,13.566921,2.0165,42.025085,21.534889,71.586647,25.385227,3.185575,94.342026,0,181.24644,0,38.839512,13.05882,71.586647,19.664799,67.410309,15.07022,10.756924,176.00302,18.533098,99.120392,117.58,0.77357715,450.20172,608.19916,1.688,5.427515,-261.09821,-2216.3271,83.084518,-8.0904598,8.0904598,-0.79003,142.76933,50.049656,2.5193756,68.224556,0.46557361,-10.319117,0.81926674,6.2744198,0.98569077,16.935865,65.705177,5.8044629,-261.71323,-2199.2671,17.44622,-8.4490805,8.4490805,-0.82704997,0.51995212,10171.062,4.6495233,5.7704263,-236.15155,-2167.3481,7.1729898,-8.0378904,8.0378904,-0.88960999,736.97552,459.99326,276.98227,598.1969,138.77864,1402.0594,844.79596,183.01099,557.26349,0.62416357,0.37583646,0.81169164,0.18830834,1.9024504,1.1463012,466.21298,1.0890949,0.088279165,4.1713209,2.7444575,1.239375,432
mol2415,O=C1CC2CC(OC(=O)C)CCC2(C)C2CCC3(C)C(CCC3OC(=O)c3ccccc3)C12,175,17,0.47058824,0.8888889,9,3.7331858,9.7796488,3176,64,6,69,89.155312,1.2921059,36,8,0.10958904,6,73,3,8,0.10958904,64,0,20.048948,18.007708,12.681149,11.189124,1,452.591,33,0,0,28,0,0,0,0,5,0,0,37,23.380104,18.965891,15.720017,12.354974,0,0.35823497,6.2094536,188,1.2929406,2.198375,-2.198375,0.13377215,0.14195704,153.35373,39.667561,8.458519,0,0,29.416998,0,85.418999,74.260063,0,0,0,40.700764,5.0075121,0.82780653,0.47076508,0.10476722,0.17219345,0.52923489,0.067426234,361.15887,205.38734,45.708275,75.125275,230.8968,29.416998,2.198,-2.198,2.198,-2.198,0.13375796,0.14194722,0.82780653,0.47076508,0.10476722,0.17219345,0.52923489,0.067426234,361.15887,205.38734,45.708275,75.125275,230.8968,29.416998,0.13375796,0.14194722,24.68371,9.465066,4.3895745,21.031813,8.0224571,3.7063434,5.1129341,77.294548,46.061451,12.639204,3,0,0,0,25,40.700764,0,0,0,321.69553,42.88303,0,5.3653998,0,21.178539,82.661507,0,44.690975,0,0,88.215919,150.94725,99.978043,12.33165,93.586426,0,17.643185,16.122873,0,239.16316,21.178539,99.978043,69.669998,0.7120837,436.28415,635.58679,5.4910002,3.6248415,-246.51682,-2287.9565,-218.52782,-9.9574604,9.9574604,-0.29332,111.28952,27.15156,-3.2917805,58.999062,0.12438319,-3.2380474,0.79029304,10.868262,0.69862485,13.355961,62.290844,3.4139795,-247.19136,-2250.0583,-153.52795,-9.6890001,9.6890001,-0.41859001,0.68681002,10801.013,4.8851657,3.6788094,-231.67644,-2259.7671,-207.61906,-10.02642,10.02642,-0.38863,718.1059,508.49051,209.61537,635.48926,82.6166,1117.6621,460.73459,298.87512,656.92755,0.7080996,0.29190037,0.88495207,0.11504794,1.5564029,0.64159703,471.4848,0.99610794,0.10007019,4.3816781,2.0367415,1.3860946,454.35938
mol2418,BrC(=Cc1ccccc1)c1cc(C=Cc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-],175,14,0.5,1,7,3.5302145,9.4473104,2296,44,18,44,73.504135,1.6705486,15,6,0.13043478,18,46,4,8,0.17391305,24,0,16.651636,12.160254,9.3735924,7.2141018,0,451.276,29,0,1,22,0,0,0,2,4,0,0,31,20.802753,14.648053,13.952397,10.398979,0,0.3796615,5.9541965,146,1.6421711,1.8928056,-1.8928056,0.15095611,0.13647029,2.2522078,88.708839,0,0,0,13.399102,0,84.806641,134.80394,0,0,0,67.862099,0,0.79261261,0.73366153,0.17319144,0.20738742,0.26633847,0.034195967,310.57162,287.47269,67.862099,81.2612,104.36015,13.399102,1.893,-1.893,1.893,-1.893,0.15108293,0.13629159,0.79261261,0.73366153,0.17319144,0.20738742,0.26633847,0.034195967,310.57162,287.47269,67.862099,81.2612,104.36015,13.399102,0.15108293,0.13629159,23.658689,11.571428,6.7383409,17.393587,8.4066858,4.8526363,5.0421524,57.179893,20.200106,11.36181,0,0,0,0,23,0,0,0,0,299.89471,81.2612,0,6.5664001,0,14.171232,0,101.87002,12.7423,0,0,214.77332,52.929554,51.46759,11.83608,14.171232,0,101.87002,12.7423,8.5685997,211.71822,52.929554,45.954094,91.639999,0.86530471,391.83282,521.52264,7.9310002,6.2812762,-219.55289,-1567.8241,129.32385,-9.6106501,9.6106501,-1.61043,96.026115,7.2905169,-7.4078193,50.292561,0.064976707,-3.7599051,1.2284453,4.9753985,0.62365323,32.174217,57.700382,6.4315329,-219.64043,-1554.1692,139.81622,-9.5443296,9.5443296,-1.75617,1.1848288,9057.1963,4.4799767,6.2389798,-203.02751,-1539.0222,105.2863,-9.7581701,9.7581701,-1.7824301,675.97217,284.80411,391.16806,534.22455,141.74762,539.13422,740.48114,106.36394,201.34694,0.42132521,0.57867479,0.79030555,0.20969446,0.79756862,1.0954313,418.94998,1.1819793,0.032440338,4.3049388,2.3755155,0.77537119,381.79688
mol2419,O=C1ON(C=C1c1ccccc1)c1ccccc1,175,10,0.5,1,5,3.0474527,8.0321035,614,25,12,29,42.224342,1.4560118,11,2,0.064516127,12,31,2,2,0.064516127,17,0,9.614563,8.350853,5.6826706,4.6100426,1,237.258,18,0,0,15,0,0,0,1,2,0,0,20,12.372033,10.087576,8.8433371,6.7079082,0,0.53921634,5.321928,94,1.5764958,1.1581672,-1.1581672,0.27004847,0.22241779,23.445467,49.127785,0,0,0,0,14.708499,26.718348,98.03923,0,0,5.9023595,13.566921,0,0.85236931,0.62298703,0.084097438,0.14763071,0.37701297,0.063533269,197.33083,144.22685,19.46928,34.17778,87.281754,14.708499,1.158,-1.158,1.158,-1.158,0.27029362,0.22279793,0.85236931,0.62298703,0.084097438,0.14763071,0.37701297,0.063533269,197.33083,144.22685,19.46928,34.17778,87.281754,14.708499,0.27029362,0.22279793,13.005,5.9698215,2.9629629,8.2133408,3.6565726,1.773903,1.6684821,36.438725,15.559277,6.9756093,1,0,0,0,13,13.566921,0,0,0,182.80153,27.31041,0,3.0058999,5.7386465,7.7454643,35.080978,0,3.185575,0,0,196.83177,0,2.7567475,6.9432001,35.080978,0,5.7386465,3.185575,5.9423227,193.64619,7.7454643,0,29.540001,0.72790456,231.50861,325.94656,3.5380001,4.5129495,-126.42986,-746.34167,62.932091,-8.5822601,8.5822601,-0.91057998,57.117977,15.668409,1.2283831,36.680084,0.00015333619,-2.306174,0.5757913,3.6151099,0.77522671,0.57842761,35.451702,4.3671684,-126.66459,-743.76556,43.654819,-8.5980396,8.5980396,-0.86852998,0.73513436,3004.3052,3.5584559,4.3140054,-116.77963,-728.24091,37.31348,-8.5967598,8.5967598,-0.9745,459.33856,242.69444,216.64412,400.66855,58.670013,281.04016,250.8739,26.050322,30.166273,0.52835631,0.47164366,0.87227285,0.12772717,0.61183667,0.54616338,257.33014,1.0024765,7.8136727e-05,3.7539499,1.5404543,0.033183035,236.67188
mol2420,s1c2ccccc2[nH0]c1C(=NNc1cccc(O)c1)C#N,175,11,0.45454547,0.83333331,6,3.3125939,8.4712286,1005,29,15,31,53.757446,1.7341112,10,5,0.15151516,16,33,1,6,0.18181819,15,1,11.632401,8.1188021,6.9651031,4.1487174,0,294.33798,21,0,0,15,0,0,0,4,1,0,1,23,14.656489,9.828063,10.258351,6.0244045,0,0.48250595,5.523562,108,1.4700928,1.5836829,-1.5836829,0.13722071,0.22718017,6.6995511,57.956772,20.299505,35.079182,10.324173,0,0,53.204216,49.019615,0,31.038883,0,5.6825762,7.7675405,0.91419452,0.52951157,0.048543755,0.085805453,0.47048846,0.037261695,253.29773,146.71283,13.450116,23.774288,130.35918,10.324173,1.5829999,-1.585,1.5829999,-1.585,0.13708149,0.22712934,0.91419452,0.52951157,0.048543755,0.085805453,0.47048846,0.037261695,253.29773,146.71283,13.450116,23.774288,130.35918,10.324173,0.13708149,0.22712934,15.879017,7.5130072,4.0500002,11.093159,5.1457429,2.731813,2.7182162,41.16993,15.85207,8.3192863,4,0,0,2,11,32.846104,0,0,9.4210396,170.71268,37.232784,13.566921,3.3416841,25.385227,37.430504,0,47.661102,0.92957383,16.663008,0,144.0354,0,39.277863,8.3499498,0,89.89312,0,22.774748,23.534904,141.14548,2.7567475,31.277687,81.300003,0.79654104,277.07202,369.52017,3.2420001,4.5790648,-147.32155,-893.69122,118.78876,-8.7080498,8.7080498,-1.13533,57.608658,13.583178,1.1068363,37.476852,0.00021658417,-3.6046524,-0.29972905,3.0761585,0.44465747,3.7719784,36.370018,4.0632424,-148.98364,-895.72113,89.381821,-8.8464098,8.8464098,-1.2372,0.91613036,5169.5103,4.1908445,3.9383731,-132.52933,-866.0368,116.17734,-8.8736601,8.8736601,-1.4355,528.17871,288.36325,239.81548,470.01791,58.160831,456.47903,380.10751,48.547791,76.371521,0.54595774,0.45404229,0.88988417,0.11011581,0.86425108,0.719657,297.1369,1.0700768,8.2725937e-06,4.4884276,1.6265476,0.012909668,275.0625
mol2422,FC(F)(F)C(C(=O)Nc1cccc(C)c1)C(F)(F)F,175,8,0.5,1,4,2.9299452,8.2186832,694,27,6,28,52.513088,1.8754675,9,6,0.21428572,6,28,1,6,0.21428572,21,0,9.5627861,6.3867512,5.0254102,3.1873927,0,285.18698,19,0,0,11,0,6,0,1,1,0,0,19,14.844935,7.1378284,8.5148735,4.121027,0,0.48546076,5.2479277,96,2.7051032,1.8946151,-1.8946151,0.21619257,0.17175156,19.495708,21.326929,0,8.6190128,12.949531,0,18.091003,45.466026,24.509808,0,71.451813,0,13.566921,0.13689101,0.81009442,0.6584146,0.058162216,0.18990558,0.34158543,0.13174337,190.86929,155.13145,13.703812,44.744347,80.482185,31.040535,1.897,-1.898,1.897,-1.898,0.21613073,0.17123288,0.81009442,0.6584146,0.058162216,0.18990558,0.34158543,0.13174337,190.86929,155.13145,13.703812,44.744347,80.482185,31.040535,0.21613073,0.17123288,17.052631,6.1854935,5.1199999,13.356193,4.7737813,3.9061296,3.3557656,30.605137,18.674864,5.5817518,1,0,0,1,15,13.566921,0,0,5.6825762,186.60233,19.649082,0,3.67432,0,38.788567,23.862217,0,7.5963712,0,0,70.572739,0,125.84344,5.5408702,23.862217,89.760681,19.929829,3.185575,20.767498,70.572739,5.2587838,33.326015,29.1,0.99252349,235.61365,287.33527,2.8765199,4.551137,-215.60825,-1118.4036,-323.2601,-9.1926899,9.1926899,-0.34053001,34.369171,6.0208607,-9.7234974,17.733969,0.028315192,-6.7444701,0.18958339,1.9314338,1.2438627,8.4650078,27.457468,4.4775643,-214.23351,-1105.5447,-297.63718,-9.2478304,9.2478304,-0.53653002,0.75416028,3151.2771,3.3241334,4.7520714,-196.9559,-1072.3066,-331.93024,-9.224,9.224,-0.50405002,436.81741,162.17441,274.64301,407.41202,29.405382,307.64487,521.2724,112.46857,213.62753,0.37126362,0.62873638,0.93268269,0.067317337,0.70428711,1.1933416,244.74863,1.3519976,0.042774603,3.2230976,1.4530741,0.66660178,210.9375
mol2424,O=[N+]([O-])c1c(C=Cc2ccccc2)c(N)cc(N)c1C=Cc1ccccc1,175,14,0.5,1,7,3.5009313,9.2285633,1914,41,18,46,68.510841,1.4893662,19,7,0.14583333,18,48,3,9,0.1875,27,0,14.578665,12.160254,8.3861904,7.2200847,0,357.41299,27,0,0,22,0,0,0,3,2,0,0,29,19.225405,14.648053,13.058551,10.415816,0,0.40063059,5.8579812,136,1.6023561,1.9808843,-1.9808843,0.14549629,0.15223601,13.399102,72.425903,34.476051,0,0,6.6995511,0,41.181789,147.05885,0,0,0,33.931049,13.302238,0.85120928,0.64962888,0.13030788,0.1487907,0.35037112,0.018482819,308.54169,235.47392,47.233288,53.932838,127.00061,6.6995511,1.98,-1.983,1.98,-1.983,0.14545454,0.1522945,0.85120928,0.64962888,0.13030788,0.1487907,0.35037112,0.018482819,308.54169,235.47392,47.233288,53.932838,127.00061,6.6995511,0.14545454,0.1522945,21.702734,10.683761,5.9903998,14.711287,7.1239133,3.9456768,3.8815529,56.293068,20.706932,10.624733,0,0,0,2,20,0,0,0,35.484978,249.98961,54.029701,0,5.0999999,65.794373,7.0856161,0,50.935009,12.7423,0,0,194.07503,70.572739,8.2702427,11.26612,7.0856161,0,50.935009,12.7423,8.2702427,259.86942,70.572739,0,97.860001,0.71773177,362.47455,497.97574,5.7340002,5.3021526,-187.98344,-1394.8878,109.22483,-8.6852903,8.6852903,-0.26589,116.02007,12.773598,-0.110562,58.925888,0.027557628,-4.4460454,0.99890924,5.5550523,0.18872172,37.739067,59.036449,5.3784018,-188.25249,-1384.4745,121.5955,-9.0338602,9.0338602,-0.63787001,1.0936527,7408.5073,4.5528169,4.9250493,-172.09605,-1367.2733,95.904297,-8.7905903,8.7905903,-0.52556002,635.80591,358.86063,276.94528,555.93958,79.866318,710.54407,549.1825,81.915367,161.36159,0.56441855,0.43558148,0.87438571,0.1256143,1.1175487,0.86375803,391.26706,1.0121877,0.039976455,4.5328636,2.0519428,0.90630585,353.10938
mol2427,S=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1ccccc1,175.2,12,0.5,1,6,3.341794,8.885973,1365,36,12,42,66.708061,1.5882871,18,6,0.13636364,12,44,3,6,0.13636364,29,0,14.099201,11.05796,8.1002417,5.7522707,0,338.431,24,0,0,19,0,0,0,2,2,0,1,26,16.940947,12.819627,11.647867,7.9519253,0,0.43739632,5.7004399,122,1.598316,1.7771463,-1.7771463,0.16495103,0.17268087,32.662334,75.755814,48.622536,0,0,14.708499,0,23.164757,122.54904,0,0,0,13.840703,2.503756,0.90697342,0.48548424,0.048963737,0.093026564,0.51451576,0.044062827,302.75449,162.05826,16.34446,31.052958,171.74918,14.708499,1.779,-1.775,1.779,-1.775,0.16469927,0.17295775,0.90697342,0.48548424,0.048963737,0.093026564,0.51451576,0.044062827,302.75449,162.05826,16.34446,31.052958,171.74918,14.708499,0.16469927,0.17295775,18.781065,9.087347,5.0192595,14.554942,6.9588661,3.8106623,4.2202454,52.146275,25.011726,9.8395481,2,0,0,2,16,44.951431,0,0,11.365152,222.87704,37.07843,0,3.3566999,36.0215,8.0299854,34.862103,0,6.37115,5.9423227,0,176.43184,3.9819686,99.444305,9.7307396,34.862103,0,36.0215,16.295441,0,197.35811,8.0299854,78.518044,82.449997,0.74541283,333.80743,454.01822,3.6930001,4.1823258,-170.33475,-1278.4135,18.633329,-8.9671497,8.9671497,-0.70230001,68.325226,10.501422,0.56664461,45.354111,0.10804924,-3.7432916,0.20948368,4.0829015,0.71865004,8.0692596,44.787468,3.7144761,-172.12906,-1266.9907,14.20451,-9.1058998,9.1058998,-0.62532997,0.7549032,4600.4683,3.686939,4.132967,-157.18695,-1254.9001,12.39819,-9.0360498,9.0360498,-1.23168,560.4314,358.03052,202.40091,516.83936,43.592091,636.93628,359.26163,155.62961,277.67465,0.63884801,0.36115196,0.92221689,0.077783093,1.1365106,0.64104474,357.29745,1.0258399,0.14537099,2.9174736,2.2454622,1.1123611,329.90625
mol2430,O=C1CC2CCCCC2(C)C2CC(=O)C3(C)C(CCC3C(C)CCC(=O)O)C12,175.5,13,0.46153846,0.85714287,7,3.3539004,9.3351946,1843,58,0,64,79.843597,1.2475562,36,8,0.11940298,0,67,3,8,0.11940298,64,0,17.707129,16.03517,11.470408,10.634429,0,388.548,28,0,0,24,0,0,0,0,4,0,0,31,20.26722,16.26722,13.191248,10.881847,0,0.39893496,5.9541965,160,1.6046647,1.8609918,-1.8609918,0.13949366,0.1780058,175.39246,0,16.917038,0,10.324173,14.708499,0,43.506565,73.64566,0,0,0,40.700764,7.7675405,0.80807275,0.43247172,0.12656142,0.19192725,0.56752831,0.065365821,309.4617,165.62053,48.468304,73.500977,217.34216,25.032671,1.862,-1.8609999,1.862,-1.8609999,0.1396348,0.17786136,0.80807275,0.43247172,0.12656142,0.19192725,0.56752831,0.065365821,309.4617,165.62053,48.468304,73.500977,217.34216,25.032671,0.1396348,0.17786136,21.240376,7.6018324,3.2600307,19.20998,6.848505,2.9288659,4.6985588,69.452545,42.22945,10.858464,4,0,0,2,21,27.133842,0,0,0,259.56152,31.625538,27.133842,4.8943,0,19.120686,71.586647,25.385227,26.464777,0,0,0,188.68405,99.978043,10.66478,71.586647,0,51.850002,0,0,188.68405,19.120686,99.978043,71.440002,0.69798535,382.96268,556.67072,3.7349999,7.0393138,-210.44507,-1892.975,-194.96535,-10.33291,10.33291,0.66157001,98.728882,28.363344,-2.0219934,49.041981,0.022433355,-7.8706412,0.41377026,11.559599,0.077733487,9.3277502,51.063976,6.0877671,-211.09428,-1861.5333,-146.02402,-10.72875,10.72875,0.46481001,1.1584476,7424.1138,4.3711929,6.704073,-198.44061,-1869.2606,-210.29291,-10.48418,10.48418,0.57046998,618.39209,437.08057,181.31152,469.33633,149.05574,813.84399,337.42075,255.76904,476.42328,0.70680165,0.29319832,0.75896239,0.24103759,1.3160647,0.54564208,415.05264,0.9787488,0.10150383,3.9356654,1.5806408,1.2538898,396.98438
mol2431,O=C1NC(C)=C(C(=O)OCCC(C)C)C(N1)c1occc1,175.5,10,0.5,1,5,3.1722524,8.4998665,943,29,5,41,64.617714,1.5760417,20,9,0.21428572,5,42,3,9,0.21428572,34,0,12.433958,9.8009653,6.9751902,4.5956411,0,292.33499,21,0,0,15,0,0,0,2,4,0,0,22,15.405413,10.576985,9.9860706,5.3818808,0,0.46827638,5.4594316,104,1.9752057,2.1811411,-2.1811411,0.14721249,0.21336183,57.884182,56.991646,15.869866,17.238026,0,14.708499,17.440542,51.958797,37.495354,0,0,13.566921,13.566921,5.2812943,0.7862128,0.40353796,0.10733416,0.21378721,0.59646207,0.10645305,237.43788,121.86929,32.415134,64.564178,180.13277,32.14904,2.1819999,-2.1830001,2.1819999,-2.1830001,0.14711274,0.21300963,0.7862128,0.40353796,0.10733416,0.21378721,0.59646207,0.10645305,237.43788,121.86929,32.415134,64.564178,180.13277,32.14904,0.14711274,0.21300963,17.355371,8.0222225,4.7333822,13.679398,6.2423015,3.6469073,4.0662346,45.14386,28.93214,7.8800807,2,0,0,2,11,27.133842,0,0,11.365152,190.88441,52.314625,0,2.5922999,36.0215,12.57542,34.862103,20.926258,9.8596172,15.449669,0,55.192799,22.850374,123.84026,7.63414,68.231667,0,40.432297,15.373112,0,74.061203,33.501678,99.978043,80.57,0.74748564,302.00204,391.09113,1.853,2.3625548,-168.72412,-1154.8164,-115.72301,-9.3165798,9.3165798,-0.1855,25.913374,8.1794624,-6.7575588,16.7659,0.0091568576,-5.801208,0.38330168,1.7309887,0.73458481,-1.1554354,23.523458,2.2201343,-169.30156,-1143.873,-126.3901,-9.3285704,9.3285704,-0.28856999,0.878259,3689.3608,3.5525088,2.1855483,-155.45105,-1132.7174,-133.13438,-9.1773596,9.1773596,-0.32701999,543.04242,386.07037,156.97202,453.4989,89.543488,842.40558,342.66992,229.09836,499.73566,0.71093965,0.28906032,0.83510774,0.16489226,1.5512704,0.6310187,330.75824,1.0205334,0.10526356,3.3312893,1.9747541,1.080815,286.45312
mol2433,S(C)C1=NNC(N)=C1C(=O)N,175.5,5,0.40000001,0.66666669,3,2.1861868,6.6323085,146,14,0,19,37.100983,1.9526833,8,5,0.2631579,0,19,3,5,0.2631579,16,0,6.7349072,3,4.0658054,0.75,0,172.21201,11,0,0,5,0,0,0,4,1,0,1,11,8.4307213,3.309401,5.1639023,1,0,0.68403846,4.4594316,52,2.6009982,1.5159856,-1.5159856,0.16829628,0.25304496,12.796158,0,22.074715,43.095066,0,12.949531,0,20.72374,9.4210396,19.760618,0,0,17.442276,13.302238,0.74532133,0.47008267,0.17919999,0.2546787,0.52991736,0.075478695,127.87134,80.64991,30.744514,43.694046,90.915466,12.949531,1.4,-1.401,1.4,-1.401,0.18214285,0.26124197,0.76790953,0.47008267,0.15661179,0.23209047,0.52991736,0.075478695,131.74669,80.64991,26.86916,39.818691,90.915466,12.949531,0.18214285,0.26124197,9.090909,3.5999999,1.7728531,7.7599916,3.0194948,1.4638075,2.1301141,22.236343,11.323656,4.1871262,2,0,0,3,3,22.987961,0,0,44.906017,53.353668,32.815708,0,-1.3063,83.682602,7.5867038,23.862217,0,0,52.661663,0,0,0,32.21954,4.44945,23.862217,16.663008,17.888229,4.3074813,65.794373,0,7.5867038,63.910713,81.139999,0.88734508,171.56538,194.07556,1.663,5.5573115,-90.705383,-429.89752,27.319019,-8.2971601,8.2971601,0.26366001,46.604519,29.691633,-1.6676115,1.5303848,0.054277126,-6.8496099,-1.700615,6.7697525,17.433546,10.259084,3.1979964,4.7477031,-92.460655,-431.05588,-2.50471,-9.5275803,9.5275803,-0.0051600002,0.42669651,922.55103,2.3145337,4.3198843,-79.949211,-410.90274,12.21999,-8.8751097,8.8751097,-0.12487,342.37308,210.27106,132.10202,288.45813,53.91494,294.37949,185.07492,78.169044,109.30457,0.61415768,0.38584229,0.84252578,0.15747423,0.85982078,0.54056507,181.3873,1.186646,0.073127307,2.2427852,1.5669389,0.60649538,145.125
mol2435,[P+]([O-])(c1ccccc1)(c1ccccc1)C1C=C(OC(=C1)c1ccccc1)c1ccccc1,175.5,11,0.45454547,0.83333331,6,3.2920804,9.7721672,2620,55,24,55,71.051407,1.2918438,23,5,0.084745765,24,59,2,5,0.084745765,33,0,18.437193,16.279057,12.45896,9.3867512,0,434.47498,32,0,0,29,0,0,0,0,2,1,0,36,21.804909,19.597801,15.748168,13.565646,0,0.36708876,6.1699252,172,1.4171971,1.9622738,-1.9622738,0.048528772,0.35046962,32.501743,122.65449,0,0,0,0,0,49.019615,196.07846,0,0,0,0,18.232893,0.95643145,0.62924498,0.043568578,0.043568578,0.37075502,0,400.2543,263.33096,18.232893,18.232893,155.15623,0,1.962,-1.962,1.962,-1.962,0.048419978,0.35066259,0.95643145,0.62924498,0.043568578,0.043568578,0.37075502,0,400.2543,263.33096,18.232893,18.232893,155.15623,0,0.048419978,0.35066259,23.728395,11.16,5.3265305,17.36566,8.0791521,3.826575,4.3843689,71.610237,35.497761,13.440676,1,0,0,0,27,15.729136,0,0,0,363.39111,22.995653,0,5.4113002,23.146585,0,12.581519,0,6.37115,0,0,398.6369,0,11.008733,13.2783,33.433655,0,0,7.9527812,11.199677,388.15005,0,11.008733,26.299999,0.70303655,418.48721,617.99768,6.8639998,5.3510513,-207.96808,-1865.2628,42.656078,-8.5934401,8.5934401,-0.27500999,76.805016,4.2891436,-3.8357143,63.130257,0.031576328,-13.108224,0.8945356,7.0421352,0.26404047,1.4173704,66.965973,5.6436162,-209.39839,-1828.0028,81.007347,-8.5820398,8.5820398,-0.73899001,1.4434333,7068.8105,4.0335808,3.4414511,-194.9476,-1804.698,62.15807,-8.2746801,8.2746801,-0.22315,697.73175,369.82968,314.49402,669.27765,28.454088,725.60583,617.03729,55.33564,108.56853,0.53004563,0.45073774,0.95921916,0.040780846,1.0399495,0.88434744,463.82379,0.99987054,0.25923404,3.3062232,2.5426669,1.6833645,434.53125
mol2436,Brc1ccc(N2C(=O)C3ON=C(C(=O)c4occc4)C3C2=O)cc1,175.5,12,0.5,1,6,3.2842274,8.8806944,1285,40,11,33,60.326042,1.8280618,9,3,0.083333336,11,36,4,3,0.083333336,21,0,13.595782,8.6961527,7.8229508,4.4760675,0,389.16098,24,0,1,16,0,0,0,2,5,0,0,27,16.84457,10.1459,11.575387,6.0412416,0,0.44886449,5.7548876,134,1.4792427,2.1493011,-2.1493011,0.12424355,0.21384808,6.5175939,55.062138,10.964937,13.363448,21.408051,12.949531,0,73.529427,43.624847,10.885262,0,5.9023595,40.700764,2.503756,0.71936429,0.59562612,0.16511391,0.28063571,0.40437391,0.1155218,213.94765,177.14641,49.106876,83.464462,120.2657,34.357582,2.1500001,-2.1500001,2.1500001,-2.1500001,0.12418605,0.2139535,0.71936429,0.59562612,0.16511391,0.28063571,0.40437391,0.1155218,213.94765,177.14641,49.106876,83.464462,120.2657,34.357582,0.12418605,0.2139535,17.415638,6.9575,3.0214031,13.514561,5.3352513,2.2971537,3.0043156,43.421139,19.814863,8.6479406,4,0,0,0,11,51.586025,0,0,0,173.45355,64.621315,0,2.2425001,3.1243138,18.961926,65.411842,0,33.721832,28.907207,0,128.82065,0,48.710842,8.6195498,92.312759,19.399862,7.53511,11.91747,5.811852,125.76553,18.961926,45.954094,89.18,0.97353142,297.41211,399.74158,1.581,5.8368192,-196.69176,-1267.7482,4.3910098,-9.2058697,9.2058697,-1.0111001,304.17612,171.79968,-1.9701462,69.494843,0.5200417,-6.813643,-2.7449472,58.271969,0.90333074,8.6282969,71.106239,4.46488,-196.88593,-1274.9633,-27.96928,-9.2233696,9.2233696,-0.89967,1.111636,7042.9849,4.254159,2.8468332,-181.05327,-1173.3789,-14.01069,-9.0610104,9.0610104,-0.94669002,543.0899,226.37216,316.71771,409.03021,134.05968,486.70016,680.94312,90.345551,194.24294,0.41682264,0.58317733,0.7531538,0.24684621,0.89616871,1.2538313,321.28214,1.3272743,0.061433427,3.4735823,1.7988006,0.86095399,293.20312
mol2438,O=[N+]([O-])c1cc(ccc1C=NO)C=NO,175.5,9,0.44444445,0.80000001,5,2.836098,7.5156364,378,20,6,22,41.701122,1.8955057,7,5,0.22727273,6,22,3,7,0.31818181,13,0,7.4393158,4.3867512,3.8205371,2.3153841,0,209.161,15,0,0,8,0,0,0,3,4,0,0,15,11.259149,5.2675848,7.1850705,3.2828231,0,0.56650949,4.9068904,68,2.5134811,1.4329017,-1.4329017,0.19562329,0.1855896,14.463444,61.055336,0,0,20.648346,6.6995511,0,12.254904,12.254904,21.770523,0,0,56.263336,0,0.59295511,0.49921376,0.27390704,0.40704489,0.50078624,0.13313788,121.79911,102.54366,56.263336,83.611229,102.86668,27.347897,1.434,-1.432,1.434,-1.432,0.19525802,0.18575419,0.59295511,0.49921376,0.27390704,0.40704489,0.50078624,0.13313788,121.79911,102.54366,56.263336,83.611229,102.86668,27.347897,0.19525802,0.18575419,13.066667,6.5540166,3.8109641,8.9004564,4.3282204,2.4531772,2.5682092,25.25555,8.9084492,5.0082011,4,0,0,2,8,21.770523,0,0,0,96.469612,40.6306,33.931049,1.211,0,7.0856161,85.636917,50.935009,6.37115,38.799725,0,52.929554,0,2.7567475,5.3541999,7.0856161,38.799725,102.14321,6.37115,2.7567475,52.929554,0,34.428715,111,0.88884258,205.41034,235.31837,2.2219999,4.874177,-130.80547,-638.32587,36.874088,-9.6626701,9.6626701,-1.35504,38.997314,5.6757636,-2.5579262,24.867453,0.014218736,-8.9260035,1.2136905,1.4787518,0.27040812,5.7474365,27.425379,4.7690506,-131.19632,-635.68744,27.31365,-9.7973499,9.7973499,-1.30977,1.0761278,2095.1069,3.1649201,4.6192389,-117.52412,-617.00476,34.931492,-9.8344498,9.8344498,-1.47421,395.85611,203.70921,192.14691,195.69412,200.16199,292.11902,275.15436,11.562307,16.964643,0.51460415,0.48539582,0.49435672,0.50564331,0.7379424,0.69508684,208.65178,1.1832674,0.010359137,2.9151647,1.5781528,0.29670504,176.76562
mol2439,O=[N+]([O-])c1ccc(cc1)CC(c1ccccc1)C(=O)N,175.5,11,0.45454547,0.83333331,6,3.2434845,8.3366175,866,28,12,34,54.312523,1.5974271,14,6,0.17142858,12,35,2,6,0.17142858,21,0,10.729918,8.4806099,6.1527572,5.0712028,0,270.28799,20,0,0,15,0,0,0,2,3,0,0,21,14.53517,9.957819,9.575387,6.932653,0,0.48464775,5.3923173,98,1.8356186,1.6566521,-1.6566521,0.1636683,0.2229358,37.305965,42.416508,0,17.238026,12.949531,6.6995511,0,13.118393,85.784325,0,0,0,47.497971,6.6511192,0.72633022,0.56757033,0.20080401,0.27366978,0.43242964,0.072865762,195.86322,153.0518,54.14909,73.798172,116.60958,19.649082,1.658,-1.655,1.658,-1.655,0.16344994,0.22296073,0.72633022,0.56757033,0.20080401,0.27366978,0.43242964,0.072865762,195.86322,153.0518,54.14909,73.798172,116.60958,19.649082,0.16344994,0.22296073,16.371881,7.8520408,4.7647057,11.392,5.3494287,3.1960831,3.0470345,40.341103,16.858898,7.5791225,1,0,0,1,14,13.566921,0,0,17.742489,168.7386,53.580132,0,2.4063699,32.897186,12.344399,23.862217,50.935009,6.37115,18.868406,4.4107962,158.78867,0,2.7567475,7.5177798,30.947832,0,50.935009,10.781946,35.653934,177.65706,5.2587838,0,88.910004,0.75735623,269.66138,356.88358,2.605,8.1686916,-151.12511,-942.57709,4.6262898,-9.8764095,9.8764095,-1.05847,56.022102,6.7191381,-3.4297397,38.15593,0.01332071,-6.448123,0.78892291,4.7779169,0.45874596,5.5668736,41.58567,8.1299467,-151.42484,-934.74548,30.510599,-9.7719202,9.7719202,-1.2611099,1.4930067,4006.7117,3.8501768,8.0236797,-138.55698,-921.42053,-2.9398999,-9.9603395,9.9603395,-1.13427,490.70428,271.55817,219.14612,367.41147,123.29282,450.24344,362.68683,52.412037,87.556595,0.55340493,0.4465951,0.74874312,0.25125685,0.91754532,0.73911488,291.47083,1.0502994,0.10075321,3.4242499,1.3187891,1.0869132,257.34375
mol2440,Cl.ClC(c1[nH0]cccc1)C(Cl)c1ccccc1[N+](=O)[O-],175.5,9,1,0,0,2.9981515,8.2163019,694,29,12,31,58.665733,1.8924431,11,4,0.12903225,12,31,1,4,0.12903225,18,0,12.476958,7.2735028,6.4065771,4.0267091,1,333.60199,20,0,0,13,3,0,0,2,2,0,0,20,13.828063,8.5436058,9.1090612,5.5580783,0,0.4689956,5.321928,94,9.3132257e-08,1.456324,-1.456324,0.18932182,0.1774002,31.209358,55.313755,7.9733639,0,0,6.6995511,0,24.509808,49.019615,95.243355,0,0,39.613625,0,0.85040116,0.67312092,0.12795824,0.14959885,0.32687911,0.021640604,263.26926,208.3864,39.613625,46.313175,101.19603,6.6995511,1.4579999,-1.456,1.4579999,-1.456,0.18930042,0.1771978,0.85040116,0.67312092,0.12795824,0.14959885,0.32687911,0.021640604,263.26926,208.3864,39.613625,46.313175,101.19603,6.6995511,0.18930042,0.1771978,18.049999,8.4444447,4.4963264,16.493011,7.6775007,4.0730224,6.3312559,40.558723,15.861277,8.2964067,1,0,0,0,15,5.6825762,0,0,0,246.56761,47.330151,0,5.2428002,0,23.871145,0,50.935009,5.9423227,0,0,140.71664,9.4516554,133.55553,8.1708403,7.0856161,16.78553,50.935009,15.393978,2.7567475,140.71664,0,130.79878,58.709999,0.90618354,309.58243,368.13953,4.9720001,6.9219446,-172.94107,-1001.9476,31.701429,-10.17168,10.17168,-0.59534001,64.216187,12.88108,-0.24881195,34.941013,0.1632832,-7.1617694,1.1905324,7.1492429,2.9409111,7.8910346,35.189823,7.7673693,-170.6581,-990.15582,49.466301,-10.15286,10.15286,-0.92764997,1.5907625,10131.147,5.5108042,6.7491016,-154.72952,-977.47302,24.45196,-10.20509,10.20509,-0.74093002,593.37506,243.24831,350.12677,535.64832,57.726753,354.65601,509.78458,106.87847,155.12856,0.40994021,0.59005982,0.90271455,0.097285435,0.59769285,0.85912704,329.67673,1.3312463,0.14716204,4.1007338,1.9725664,1.5731113,250.59375
mol2442,Clc1ccc(cc1)C=1OC(NN=1)=C(C(=O)OCC)C(=S)N,175.5,12,0.5,1,6,3.276777,8.4825497,973,30,6,33,65.829964,1.9948474,12,7,0.20588236,6,34,4,8,0.23529412,24,0,12.624454,7.5165076,6.7988534,3.5284741,0,325.776,21,0,0,13,1,0,0,3,3,0,1,22,15.405413,8.5769854,10.024076,4.6734333,0,0.46827638,5.4594316,104,1.9060978,1.8229798,-1.8229798,0.1634436,0.17093062,19.524445,42.752148,48.622536,34.518074,0,14.708499,0,76.442909,29.581947,0,13.296394,0,16.070677,9.1548758,0.86892796,0.47443336,0.082795635,0.13107206,0.52556664,0.048276424,264.73846,144.5468,25.225552,39.934052,160.1257,14.708499,1.823,-1.823,1.823,-1.823,0.16346681,0.17114647,0.86892796,0.47443336,0.082795635,0.13107206,0.52556664,0.048276424,264.73846,144.5468,25.225552,39.934052,160.1257,14.708499,0.16346681,0.17114647,17.355371,8.0222225,4.4875345,15.000617,6.8802671,3.825913,4.9146786,41.667515,19.468485,8.2331486,3,0,0,2,10,54.372471,0,0,27.163528,153.21968,54.290688,0,1.4805,50.785416,13.273414,45.861992,20.926258,3.185575,24.663183,0,74.073341,0,117.66669,8.29951,45.861992,16.663008,17.888229,11.185751,36.397793,70.572739,34.199673,117.66669,118.03,0.87413055,304.67252,372.68573,2.5810001,3.6409154,-172.48619,-1075.0172,-18.203739,-8.9789896,8.9789896,-1.25011,62.821869,21.854275,2.6908891,32.681343,0.028204469,-5.5946598,0.46158725,2.0506029,0.8130765,5.7458596,29.990452,3.3767729,-173.51944,-1059.9607,-37.223709,-9.1135902,9.1135902,-1.29199,0.35869351,5276.4575,4.024498,5.1807446,-155.811,-1041.2559,-15.65877,-8.8406496,8.8406496,-1.25925,546.0188,330.39182,215.62701,509.44846,36.570351,602.30426,393.08804,114.76479,209.21622,0.60509235,0.39490765,0.93302363,0.066976354,1.1030834,0.71991664,323.33704,1.1717902,0.046630178,3.1748576,2.2657099,0.68557942,278.01562
mol2443,[S+2]([O-])([O-])(c1ccc(N)cc1)c1ccc(N)cc1,175.5,10,0.5,1,5,2.9636931,7.8678007,516,26,12,29,50.84235,1.7531844,12,4,0.13333334,12,30,0,4,0.13333334,18,0,9.814744,6.6188021,6.4448295,3.6427345,0,248.306,17,0,0,12,0,0,0,2,2,0,1,18,12.466255,7.9662552,7.9980373,5.2659864,0,0.54234898,5.1699252,88,1.9409156,1.7535757,-1.7535757,0.14824377,0.26594236,62.418716,34.123089,34.476051,0,0,8.3692026,0,49.019615,6.5127993,0,0,0,0,45.318764,0.77652198,0.41979653,0.18864092,0.22347802,0.58020347,0.034837097,186.55028,100.85117,45.318764,53.687965,139.38705,8.3692026,1.756,-1.7539999,1.756,-1.7539999,0.14806378,0.26567844,0.77652198,0.41979653,0.18864092,0.22347802,0.58020347,0.034837097,186.55028,100.85117,45.318764,53.687965,139.38705,8.3692026,0.14806378,0.26567844,13.432098,5.3254437,3.0625,10.981066,4.2946663,2.442976,2.7741187,35.825516,18.274485,6.7740979,2,0,0,2,10,32.016521,0,0,35.484978,134.83716,19.911901,0,1.6838,65.794373,48.171688,6.8792672,0,0,3.1014678,0,141.14548,0,5.513495,6.7160602,48.171688,0,3.1014678,0,5.513495,206.93985,0,6.8792672,86.18,0.795147,240.23824,312.27682,1.414,6.7392602,-127.91919,-760.18915,-16.584129,-8.8343201,8.8343201,-0.20558,41.685219,11.791208,-9.0855932,22.535999,0.009742382,-17.014711,-0.14293417,2.3845851,0.14970499,5.1066198,31.621592,6.3169193,-129.42099,-749.88104,118.06175,-9.4952898,9.4952898,-1.0740401,1.986146,2506.3811,3.177093,7.0387783,-117.2301,-731.04382,-11.78884,-9.0500603,9.0500603,-0.39882001,450.78436,300.19925,150.58511,368.20566,82.578705,527.14984,264.12628,149.61412,263.02359,0.66594869,0.33405134,0.81681108,0.18318893,1.1694058,0.58592606,260.21329,1.0899577,0.15344954,3.2143908,1.3662069,1.2591616,227.8125
mol2448,O=C1OC(C)(C)C(C1)C(=O)O,176,5,0.40000001,0.66666669,3,2.1286809,6.6375108,141,14,0,21,31.367901,1.4937096,10,4,0.19047619,0,21,2,4,0.19047619,19,0,6.4564157,4.7844572,3.3792553,2.3391519,1,158.153,11,0,0,7,0,0,0,0,4,0,0,11,8.6462641,4.9391575,4.9323573,2.4385049,0,0.68403846,4.4594316,56,2.6761439,1.2384146,-1.2384146,0.21476197,0.26725945,47.089787,0,0,0,10.324173,29.416998,0,37.495354,0,0,0,0,27.133842,10.271297,0.5229975,0.46311644,0.23127931,0.4770025,0.53688359,0.2457232,84.585144,74.90049,37.40514,77.146309,86.830956,39.741173,1.24,-1.239,1.24,-1.239,0.21451613,0.26715094,0.5229975,0.46311644,0.23127931,0.4770025,0.53688359,0.2457232,84.585144,74.90049,37.40514,77.146309,86.830956,39.741173,0.21451613,0.26715094,9.090909,2.8027682,1.7728531,7.5945787,2.2950311,1.4258837,1.5845268,22.19593,14.76407,3.7125001,3,0,0,2,5,13.566921,0,0,0,76.833931,31.920755,27.133842,0.4127,0,15.490929,58.724319,25.385227,4.4107962,0,0,0,18.868406,66.652031,3.5913799,58.724319,0,29.796022,0,0,18.868406,15.490929,66.652031,63.599998,0.8213799,161.73145,192.54549,0.114,3.5267642,-100.45351,-479.42136,-176.3968,-11.51297,11.51297,0.43937999,12.007206,4.9056792,-4.6825047,3.9819067,0.0055841687,-4.6309075,0.13378386,0.9211868,0.13544898,2.0590656,8.6644115,3.4408791,-100.87113,-475.14407,-168.60002,-11.52841,11.52841,0.3829,0.57875139,770.07166,2.2066164,3.4815013,-93.64399,-469.58997,-184.00089,-11.4158,11.4158,0.46686,315.88251,185.44041,130.44209,171.68413,144.19838,229.94612,161.61775,54.998333,68.328377,0.58705503,0.41294494,0.54350626,0.45649371,0.72794825,0.51163882,171.89186,1.109116,0.52938002,1.5154938,1.3562263,1.1026505,142.59375
mol2452,O=C(Nc1cc(ccc1CCNC(=O)c1ccccc1)CCNC(=O)c1ccccc1)C,176,19,0.47368422,0.89999998,10,4.0022864,9.6813974,3613,44,18,59,86.972771,1.4741148,27,13,0.21311475,18,61,3,13,0.21311475,40,0,18.058725,15.333981,10.585987,8.2665081,0,429.51999,32,0,0,26,0,0,0,3,3,0,0,34,22.760939,17.639618,15.524878,11.159833,0,0.35236704,6.0874629,156,1.3648164,2.6368296,-2.6368296,0.09559077,0.13336918,103.16821,55.45002,0,25.857038,12.949531,25.899061,0,83.094223,98.03923,0,0,0,40.700764,0.41067299,0.82054389,0.49878922,0.09226732,0.1794561,0.50121075,0.087188773,365.6087,222.24489,41.111435,79.96003,223.32385,38.848595,2.6389999,-2.6359999,2.6389999,-2.6359999,0.095490716,0.13353565,0.82054389,0.49878922,0.09226732,0.1794561,0.50121075,0.087188773,365.6087,222.24489,41.111435,79.96003,223.32385,38.848595,0.095490716,0.13353565,26.602076,14.411157,9.291563,19.172113,10.268011,6.5669899,6.1518583,69.469414,34.37059,12.707083,3,0,0,3,22,40.700764,0,0,17.047728,315.96902,45.548145,0,3.5899401,36.0215,33.787102,23.862217,36.879158,60.466732,37.736813,0,229.36139,0,36.082764,12.57041,71.586647,0,36.0215,12.7423,20.767498,267.09821,52.655506,33.326015,87.300003,0.70802069,445.56876,606.64893,3.582,4.8329167,-229.0631,-1780.2802,-40.851452,-8.665,8.665,-0.24987,82.228607,9.9442959,-3.2530832,63.599426,0.067300126,-3.214407,1.7436873,6.4218326,2.0619781,0.45206556,66.852509,2.6900434,-229.5434,-1752.7361,-34.449268,-8.9932899,8.9932899,-0.20787001,0.69283491,16663.473,6.2286091,4.2074561,-210.92743,-1748.824,-48.856609,-8.6792202,8.6792202,-0.36917999,790.12585,491.27097,298.85489,691.11932,99.0065,1296.464,787.78149,192.41606,508.68256,0.62176293,0.37823707,0.8746953,0.12530471,1.6408323,0.99703294,483.40567,0.99718064,0.021798827,6.1063156,1.8322411,0.90156245,430.73438
mol2454,S1c2[nH0][nH0]c([nH0]2NC1c1ccc(N(C)C)cc1)c1ccc([N+](=O)[O-])cc1,176,15,0.46666667,0.875,8,3.6379619,9.0680418,1832,41,17,42,75.48069,1.7971592,16,6,0.13333334,17,45,1,6,0.13333334,27,0,14.973462,10.196153,8.8143873,4.1814094,0,368.42099,26,0,0,17,0,0,0,6,2,0,1,29,18.258783,11.698306,12.524878,5.932653,0,0.42228913,5.8579812,142,1.2952998,1.8626416,-1.8626416,0.14557999,0.15044728,59.010216,42.416508,13.741035,11.190562,13.166624,6.6995511,0,97.705536,44.270424,18.842079,0,3.8753545,33.931049,0,0.83275986,0.57597524,0.10963178,0.16724013,0.42402479,0.057608344,287.17636,198.62444,37.806404,57.672577,146.2245,19.866175,1.86,-1.862,1.86,-1.862,0.14569892,0.15037593,0.83275986,0.57597524,0.10963178,0.16724013,0.42402479,0.057608344,287.17636,198.62444,37.806404,57.672577,146.2245,19.866175,0.14569892,0.15037593,19.322235,8.1632652,4.0775623,14.768619,6.1675801,3.0552518,3.5033321,51.692688,25.647312,9.8593464,2,0,0,1,15,18.842079,0,0,9.4210396,231.14822,71.68734,0,3.1348,3.1243138,60.076431,0,50.935009,3.185575,66.487457,0,146.65897,2.3471277,37.733036,10.09521,7.0856161,35.102585,54.752399,5.5327024,28.915218,141.14548,0,98.013916,91.800003,0.81175911,344.84894,453.8551,3.46,10.267597,-193.65305,-1356.2991,193.78799,-8.7310896,8.7310896,-1.40478,83.989914,20.168135,0.15243927,48.849827,0.052081618,-6.24402,0.24864663,6.5122671,0.40694287,8.1589584,48.697388,9.1924162,-195.53336,-1351.74,152.45212,-8.9649096,8.9649096,-1.57207,1.0458641,7964.5137,4.6495128,9.7978888,-173.50325,-1317.7567,147.20346,-8.6451197,8.6451197,-1.56725,606.2149,317.06152,289.15335,506.90219,99.312683,589.73444,538.40356,27.908159,51.330868,0.52301836,0.47698164,0.8361758,0.16382423,0.97281414,0.88813978,365.73254,1.1181744,0.085003518,4.4405665,1.7313861,1.2946632,329.48438
mol2456,Clc1cc(Cl)c(NN=C2C(=O)N(N=C2C)CN2CCOCC2)cc1Cl,176,14,0.5,1,7,3.5489826,8.9738693,1640,38,6,41,78.691742,1.9193108,16,5,0.11627907,6,43,3,6,0.13953489,34,0,15.697266,9.1902342,8.7463531,3.6547005,0,404.685,25,0,0,15,3,0,0,5,2,0,0,27,17.974327,9.9911995,11.952397,4.5436769,0,0.42433795,5.7548876,130,1.4874346,1.9784808,-1.9784808,0.15008326,0.19067205,56.242352,108.66735,0,15.318564,0,12.949531,0,43.257484,88.745842,0,22.717434,0,13.566921,2.503756,0.9202674,0.46924689,0.044153944,0.079732582,0.53075308,0.035578642,334.94904,170.79144,16.070677,29.020208,193.1778,12.949531,1.977,-1.979,1.977,-1.979,0.15022762,0.19050026,0.9202674,0.46924689,0.044153944,0.079732582,0.53075308,0.035578642,334.94904,170.79144,16.070677,29.020208,193.1778,12.949531,0.15022762,0.19050026,19.753086,8.792244,4.8379841,19.001856,8.443717,4.6403918,6.4178514,50.712688,26.245312,9.6591311,5,0,0,1,14,34.912758,0,0,9.4210396,272.83701,33.048183,0,3.0014,0,34.786613,34.862103,96.742424,0,33.326015,0,45.788189,0,153.5287,10.07637,34.862103,39.452122,0,0,31.146795,35.286369,107.5147,150.77194,69.529999,0.89925796,363.96924,450.02103,2.9400001,1.329906,-213.96753,-1408.1937,44.607052,-8.9517698,8.9517698,-1.24361,80.369606,29.47743,4.5464234,43.597797,0.0057806568,-1.4252055,0.60329539,4.662497,0.73763645,2.0228019,39.051376,0.83790332,-211.88417,-1397.2527,11.42712,-9.3540497,9.3540497,-1.48507,0.29280615,9469.2793,4.8372655,1.4351753,-189.49918,-1373.1931,16.9828,-8.8717604,8.8717604,-1.40288,622.10901,333.88663,288.22238,574.81873,47.290283,660.09387,570.39209,45.664246,89.701775,0.53670114,0.46329883,0.92398393,0.076016068,1.0610582,0.91686839,375.25748,1.2188734,0.049231477,4.2757316,1.7363844,0.94870639,332.01562
mol2462,Cc1c2cccc(c3ccccc3)c2cc2c(cccc12)c1ccccc1,176.5,12,0.5,1,6,3.2838511,9.2468557,1694,49,26,47,46.245152,0.98393941,20,3,0.05882353,28,51,0,3,0.05882353,23,0,15.314955,15.314955,9.3867512,9.3867512,0,344.457,27,0,0,27,0,0,0,0,0,0,0,31,18.216969,18.216969,13.3265,13.3265,0,0.41972107,5.9541965,150,1.3697039,1.1395313,-1.1395313,0.05528859,0.054164898,12.796158,72.511559,0,0,0,0,0,50.879436,196.07846,0,0,0,0,0,1,0.74325442,0,0,0.25674555,0,332.26562,246.9579,0,0,85.307716,0,1.1390001,-1.1390001,1.1390001,-1.1390001,0.055311676,0.054433715,1,0.74325442,0,0,0.25674555,0,332.26562,246.9579,0,0,85.307716,0,0.055311676,0.054433715,18.992716,8.3935947,3.65625,12.575976,5.4613328,2.3480642,2.5437624,60.855862,21.86414,11.308352,0,0,0,0,27,0,0,0,0,318.02972,0,0,7.6354198,0,0,0,0,3.185575,0,0,322.96829,0,33.326015,11.7063,0,0,0,3.185575,23.034157,299.93414,0,33.326015,0,0.65326989,332.26562,527.28131,8.7679005,0.062080592,-161.7567,-1345.053,124.9182,-7.9347501,7.9347501,-0.84942001,108.28599,3.3183253,0.30753714,77.279327,0.012994308,0.12894414,-1.4407613,12.890689,0.054002643,16.225414,76.971786,0.26319954,-161.83238,-1335.0752,114.28236,-7.9870601,7.9870601,-0.92707002,0.014863308,4610.0503,3.6583505,0.10296116,-152.00203,-1325.4585,107.96575,-8.0732203,8.0732203,-0.97501999,598.57092,352.42386,246.14703,598.57092,0,401.4108,280.36148,106.27684,121.04932,0.58877546,0.41122451,1,0,0.67061526,0.46838474,379.92191,0.92572635,0.12094694,2.9797184,2.6528006,1.0362694,372.09375
mol2463,O=C1CCC2C3CCC4CC(=CCC4(C)C3CCC12C)CC(=O)O,176.5,12,0.5,1,6,3.2618818,8.8672867,1250,48,0,54,66.563652,1.2326603,30,5,0.087719299,0,57,3,5,0.087719299,54,0,15.014422,13.750712,9.7740326,9.1421776,0,330.46799,24,0,0,21,0,0,0,0,3,0,0,27,17.11252,14.112519,11.343008,9.6109571,0,0.44886449,5.7548876,140,1.5247259,1.5829316,-1.5829316,0.16654135,0.20912443,128.13213,12.9667,8.458519,0,10.324173,14.708499,0,60.909191,51.958797,0,0,0,27.133842,7.7675405,0.8140769,0.45839947,0.10826854,0.1859231,0.54160053,0.077654548,262.42532,147.76938,34.901382,59.934055,174.59001,25.032671,1.582,-1.5829999,1.582,-1.5829999,0.16687737,0.20909666,0.8140769,0.45839947,0.10826854,0.1859231,0.54160053,0.077654548,262.42532,147.76938,34.901382,59.934055,174.59001,25.032671,0.16687737,0.20909666,17.415638,6.0205517,2.6441207,15.559336,5.3511939,2.3414562,3.4692092,59.369789,34.712212,9.3462543,3,0,0,2,19,13.566921,0,0,0,227.94455,23.167019,27.133842,4.6092,0,13.433075,47.724434,25.385227,17.643185,3.185575,0,17.643185,169.81564,66.652031,9.2452803,47.724434,0,43.028412,3.185575,0,187.45883,13.433075,66.652031,54.369999,0.69381934,322.35938,476.30264,3.201,3.9493647,-176.27632,-1458.3853,-151.51027,-9.7084503,9.7084503,0.69871998,77.639145,22.461452,-0.79108202,44.645737,0.017783072,-8.2515097,0.24022551,8.943882,0.17297523,1.3300611,45.436821,3.8226264,-176.79724,-1435.2266,-106.06587,-9.9867802,9.9867802,0.34937999,0.67683834,5303.5752,4.0060806,3.9472582,-166.24622,-1437.3381,-150.78017,-9.7834501,9.7834501,0.5812,554.7254,404.27118,150.45424,426.38434,128.34108,639.55701,238.16905,253.81694,401.38794,0.72877711,0.27122289,0.76864034,0.23135966,1.1529254,0.42934585,358.08926,0.98285013,0.12675181,3.4401891,1.5114404,1.2247837,336.23438
mol2464,FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1cc[nH0]cc1,176.5,12,0.5,1,6,3.3044043,8.8909864,1340,36,12,34,64.786568,1.9054873,10,4,0.11111111,12,36,3,5,0.1388889,21,0,12.027148,8.1961527,6.7602034,3.9047005,0,333.27298,24,0,0,15,0,3,0,5,1,0,0,26,17.15649,9.7507124,11.465345,5.588335,0,0.43739632,5.7004399,126,1.6423943,2.0416541,-2.0416541,0.21461309,0.12901095,40.191383,45.088024,0,22.018116,0,0,21.995033,49.019615,36.764713,0,58.44334,0,19.249496,0,0.85912299,0.55838138,0.065749615,0.14087704,0.44161859,0.075127415,251.52519,163.47716,19.249496,41.24453,129.29256,21.995033,2.043,-2.04,2.043,-2.04,0.21439061,0.12892157,0.85912299,0.55838138,0.065749615,0.14087704,0.44161859,0.075127415,251.52519,163.47716,19.249496,41.24453,129.29256,21.995033,0.21439061,0.12892157,18.781065,8.1314831,4.6011772,13.028987,5.5433025,3.0973217,3.0093174,41.040932,19.45907,8.0216789,4,0,0,1,13,38.091576,0,0,9.4210396,196.02988,39.747734,0,2.8146,3.0017917,53.205551,23.862217,0,0,33.326015,0,157.931,0,50.393833,8.2712698,23.862217,94.991882,10.761308,0,23.401724,157.931,10.772279,0,69.949997,0.87550396,292.76971,380.66415,2.5997601,3.0097768,-210.96355,-1282.01,-10.28578,-9.1426601,9.1426601,-1.59464,78.615944,26.275829,2.1031058,42.191254,0.0027628795,-3.9703612,0.33383083,3.7805781,0.79721588,6.0316877,40.088146,3.4771683,-210.4212,-1277.3511,-42.150101,-9.1802197,9.1802197,-1.71156,0.56077492,5270.6309,3.9767771,3.113112,-188.81688,-1237.0927,-41.449799,-9.1024199,9.1024199,-1.83373,538.77118,269.09683,269.67438,485.2309,53.540302,549.76483,550.13568,0.57754219,0.37089559,0.49946401,0.50053596,0.90062517,0.099374846,1.0204049,1.0210934,307.86227,1.1897296,0.0045029051,3.9741383,1.9593687,0.26667935,280.125
mol2465,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-].O(C)c1cc(ccc1OCc1ccccc1)CC[N+],176.5,12,0.66666669,2,4,3.098989,9.0348454,1256,54,18,58,102.32863,1.7642866,22,12,0.20338982,18,59,3,12,0.20338982,38,0,18.987669,12.817472,10.232343,6.4331746,0,502.43597,36,0,0,22,0,0,0,4,10,0,0,37,26.827698,14.681434,17.098661,8.7491493,0,0.31581879,6.2094536,174,1.1895267e-08,4.2309451,-4.2309451,0.081528343,0.19371906,50.688263,120.7288,16.917038,0,18.782692,6.6995511,39.256142,28.926888,73.529427,0,0,0,101.79314,27.447407,0.59985316,0.47795278,0.26660216,0.40014687,0.52204722,0.13354471,290.79041,231.69687,129.24055,193.97894,253.07248,64.738388,4.2319999,-4.2280002,4.2319999,-4.2280002,0.081521742,0.19394512,0.59985316,0.47795278,0.26660216,0.40014687,0.52204722,0.13354471,290.79041,231.69687,129.24055,193.97894,253.07248,64.738388,0.081521742,0.19394512,32.213295,16.184,9.6114893,23.868198,11.881575,7.0109138,7.8775496,65.809448,31.288553,12.333738,1,1,1,1,18,13.566921,13.566921,17.742489,17.742489,252.60254,160.73338,13.566921,3.5855701,80.282188,21.256849,42.683342,171.2446,6.37115,54.252274,0,158.78867,0,44.926785,12.36346,63.940193,47.385002,185.70221,22.101435,8.2702427,198.58333,18.439579,35.383869,226.85001,0.84490317,484.76935,594.66699,4.0437398,42.443523,-309.57159,-2656.4385,-33.484032,-7.7230802,7.7230802,-2.5618899,133.44003,20.31436,8.687314,79.290154,0.44092736,-93.011368,1.6246324,7.8730273,6.3864155,23.896938,70.602844,43.078171,-310.48285,-2593.0659,3.2185099,-7.62848,7.62848,-2.78039,9.4640808,9265.0938,4.2942224,43.27,-282.73706,-2608.5186,-77.917831,-7.8431301,7.8431301,-3.19415,680.45404,389.57028,290.88376,363.91888,316.53516,1648.6615,1229.8564,98.686546,418.80502,0.57251525,0.42748478,0.5348177,0.46518227,2.4228845,1.8074056,509.37738,1.1676072,0.14244136,4.0798473,1.8198792,1.5397916,430.3125
mol2466,O=[N+]([O-])c1cccc(c1)C=C1C(=O)OC(OC1=O)(C)C,176.5,10,0.5,1,5,3.1457705,8.3444719,826,30,6,31,51.910847,1.6745434,11,4,0.125,6,32,4,5,0.15625,22,0,10.783455,7.8867512,5.7122173,3.8987174,0,277.23199,20,0,0,13,0,0,0,1,6,0,0,21,14.913849,8.9222851,9.2824945,5.1161566,0,0.48464775,5.3923173,104,1.9298562,1.7728723,-1.7728723,0.17038369,0.15693328,50.102123,25.354963,2.2085397,1.1085443,0,6.6995511,29.416998,51.958797,24.509808,0,0,0,66.072403,0,0.60304445,0.55370414,0.2566599,0.39695555,0.44629589,0.14029564,155.24278,142.54102,66.072403,102.18895,114.89072,36.11655,1.772,-1.773,1.772,-1.773,0.17042889,0.1567964,0.60304445,0.55370414,0.2566599,0.39695555,0.44629589,0.14029564,155.24278,142.54102,66.072403,102.18895,114.89072,36.11655,0.17042889,0.1567964,16.371881,6.405827,4.25,11.836827,4.5452857,2.9743354,2.690088,36.126724,19.029278,6.7321215,2,0,0,0,11,27.133842,0,0,0,147.41302,75.055107,0,1.8142999,0,22.576544,69.724205,50.935009,3.185575,3.185575,0,70.572739,17.643185,69.408775,6.7336402,76.809822,0,50.935009,6.37115,2.7567475,70.572739,33.134113,66.652031,98.419998,0.84609944,257.43173,327.65887,3.2809999,7.2235694,-170.90805,-1019.8977,-108.11519,-10.75298,10.75298,-1.37219,59.188049,14.386082,-7.7449651,29.589802,0.028178757,-6.3435135,0.81667775,2.2255743,0.53031284,12.141737,37.334766,7.3015008,-171.42474,-1012.6694,-99.29821,-10.59562,10.59562,-1.47997,1.5562125,3367.6167,3.4852958,6.9495769,-157.44373,-998.28705,-131.47905,-10.78208,10.78208,-1.39373,467.67334,249.39029,218.28307,284.27988,183.39348,441.91959,387.01587,31.107231,54.903732,0.53325742,0.46674258,0.60785991,0.39214009,0.94493216,0.82753456,271.98242,1.1610291,0.11069205,3.285949,1.3406584,1.0932488,238.78125
mol2468,S1c2[nH0][nH0]c([nH0]2N=C1c1ccc(OC)cc1)C,176.5,10,0.5,1,5,3.05249,7.8403111,535,24,11,27,49.108932,1.8188494,10,4,0.13793103,11,29,1,4,0.13793103,17,0,10.231249,6.809401,5.9265184,2.5713673,0,246.29399,17,0,0,11,0,0,0,4,1,0,1,19,11.828063,7.7151785,8.2751884,3.5436769,0,0.56150466,5.2479277,92,1.5479161,1.1360348,-1.1360348,0.19213064,0.30625111,40.002354,38.316223,8.6756124,11.190562,13.166624,0,0,87.527908,0,18.842079,9.4210396,0,0,2.503756,0.93176293,0.51511765,0.010902669,0.068237066,0.48488238,0.057334397,213.97578,118.29478,2.503756,15.670381,111.35138,13.166624,1.137,-1.137,1.137,-1.137,0.19173263,0.3060686,0.93176293,0.51511765,0.010902669,0.068237066,0.48488238,0.057334397,213.97578,118.29478,2.503756,15.670381,111.35138,13.166624,0.19173263,0.3060686,12.055402,4.9382715,2.2907231,9.0273542,3.625,1.6549488,1.9249506,34.129929,18.42807,6.6668606,3,0,0,0,8,28.263119,0,0,0,150.27002,43.995075,0,1.6827199,10.999887,36.224491,0,0,5.513495,52.739956,0,70.572739,0,70.788986,6.5545998,0,62.76548,0.69307917,10.756924,0,70.572739,1.1219065,100.92942,52.299999,0.81851768,229.64616,300.90247,2.3859999,5.9871359,-125.0797,-715.01453,118.92079,-8.9750404,8.9750404,-1.11896,48.285244,20.416887,-0.51265073,23.904953,0.001169364,-1.1432118,0.68262839,3.2069898,0.35176572,0.072614111,24.417604,6.200078,-126.86066,-715.3645,55.378899,-9.2504501,9.2504501,-1.23402,0.28038305,3056.1287,3.5225639,6.4930134,-111.99062,-691.16858,94.820633,-9.3836498,9.3836498,-1.5145,450.34473,249.91039,200.43436,427.76157,22.583174,284.1481,227.89386,49.476028,56.254246,0.55493128,0.44506872,0.9498536,0.050146416,0.63095689,0.50604314,249.38193,1.0953245,0.0084262937,3.7949264,1.3890713,0.3483547,224.85938
mol2469,Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1cc(Cl)c(Cl)cc1Cl)C#N,176.5,15,0.46666667,0.875,8,3.6363363,9.0835619,1868,39,17,34,63.48687,1.8672608,8,5,0.1388889,17,36,1,6,0.16666667,17,1,16.643412,9.0414515,9.4700432,4.5147429,0,442.15698,26,0,0,17,4,0,0,4,0,0,1,28,18.681435,10.853006,12.473565,6.4158163,0,0.41210872,5.8073549,134,1.4587742,1.4548463,-1.4548463,0.12457196,0.17648104,4.5197463,65.491653,20.299505,35.079182,0,0,0,51.228157,157.06856,0,31.038883,0,5.6825762,0,0.9846586,0.66148138,0.015341385,0.015341385,0.33851862,0,364.72568,245.01817,5.6825762,5.6825762,125.39009,0,1.454,-1.455,1.454,-1.455,0.12448418,0.1766323,0.9846586,0.65551895,0.015341385,0.015341385,0.34448105,0,364.72568,242.80963,5.6825762,5.6825762,127.59863,0,0.12448418,0.1766323,20.727041,9.4674559,5.2992001,18.993967,8.644268,4.8258467,6.314959,51.274345,15.345656,10.865608,3,0,0,1,18,32.846104,0,0,9.4210396,291.31097,28.774267,0,6.8686838,0,37.430504,0,47.661102,0.92957383,16.663008,0,141.61986,0,190.62901,11.11647,0,64.507896,0,17.531321,40.589725,121.67512,2.7567475,187.87227,61.07,0.94522756,370.40826,467.77835,6.2249999,3.3089945,-208.16005,-1273.0916,148.96043,-8.7801504,8.7801504,-1.3807,67.694427,13.505191,0.84057456,45.857689,0.00083956332,-3.1728837,0.81283593,3.7280393,0.5581134,3.7898352,45.017113,2.4346955,-206.34827,-1266.2271,128.02896,-9.2123604,9.2123604,-1.62675,0.60258967,13357.209,5.4962897,2.6990774,-183.66103,-1235.3741,147.79012,-8.9228497,8.9228497,-1.6574399,653.85669,220.90695,427.36774,649.18774,4.6689892,321.1987,621.82007,206.46077,300.62134,0.33785224,0.65361071,0.9928593,0.0071406919,0.49123716,0.95100355,385.67331,1.2229589,0.00020252739,4.9088535,1.6528964,0.069858931,361.54688
mol2470,O=[N+]([O-])c1ccc(OC2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)cc1,176.5,13,0.46153846,0.85714287,7,3.5265908,9.8470001,3100,49,6,56,91.711838,1.6377114,23,16,0.28070176,6,57,5,16,0.28070176,46,0,18.249453,12.903259,9.6917105,5.5629487,1,469.39899,33,0,0,20,0,0,0,1,12,0,0,34,24.706377,13.886387,15.472142,6.6839757,0,0.33706582,6.0874629,162,2.2632487,3.5109191,-3.5109191,0.077268712,0.096864834,150.68515,74.357094,19.619715,11.154908,0,65.533546,0,24.509808,0,0,0,0,88.19873,15.022536,0.62422228,0.2844274,0.22984976,0.37577772,0.7155726,0.14592797,280.32666,127.73108,103.22127,168.75482,321.3504,65.533546,3.5120001,-3.51,3.5120001,-3.51,0.077164009,0.096866094,0.62422228,0.2844274,0.22984976,0.37577772,0.7155726,0.14592797,280.32666,127.73108,103.22127,168.75482,321.3504,65.533546,0.077164009,0.096866094,29.231834,13.921231,9.5206614,23.378967,11.051634,7.5174522,7.8295689,61.260239,41.72776,10.872745,5,0,0,0,15,56.771439,0,0,0,255.49686,120.44189,0,1.0567,10.999887,38.067474,184.84941,71.861267,0,0,0,70.572739,0,141.30423,10.56804,157.53392,10.999887,50.935009,39.644527,2.7567475,70.572739,51.908115,133.30406,169.48,0.85412353,449.08148,549.56799,0.88022,2.4035878,-300.3511,-2453.0781,-373.07086,-10.13958,10.13958,-1.14652,94.90947,28.323267,-9.2989788,42.465969,0.043063533,-4.6264191,1.5706753,5.5775895,1.2050049,16.928902,51.764946,2.2652287,-301.44406,-2415.3813,-336.07349,-10.13092,10.13092,-1.3546,0.48613337,8828.1406,4.3367414,2.4893656,-277.85324,-2412.093,-378.06433,-10.2797,10.2797,-1.19937,712.80542,479.60336,233.20207,460.33655,252.46889,1684.3671,818.53925,246.40129,865.82776,0.67283911,0.32716089,0.64580953,0.35419047,2.3630109,1.1483347,467.32373,1.1566002,0.21389791,3.2184882,2.5783143,1.4885218,405.84375
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mol2479,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1,177,17,0.47058824,0.8888889,9,3.8310347,10.506544,5751,97,6,54,105.06406,1.9456307,12,13,0.23636363,6,55,3,13,0.23636363,46,0,20.023071,11.386751,10.349664,4.9106836,1,649.30096,42,0,0,20,0,17,0,3,2,0,0,43,33.284092,12.422285,18.48107,6.0991888,0,0.28107527,6.4262648,236,2.4331248,4.7130008,-4.7130008,0.097673789,0.06697455,55.530556,28.026482,6.6995511,8.6190128,0,12.949531,37.627407,43.257484,36.764713,0,202.44681,0,27.133842,0.13689101,0.83046824,0.6745317,0.059388485,0.16953175,0.32546833,0.11014327,381.3446,309.73975,27.270733,77.847672,149.45255,50.576939,4.7119999,-4.717,4.7119999,-4.717,0.097623087,0.066991732,0.83046824,0.6745317,0.059388485,0.16953175,0.32546833,0.11014327,381.3446,309.73975,27.270733,77.847672,149.45255,50.576939,0.097623087,0.066991732,38.183884,11.662222,5.6598639,30.505249,9.2632294,4.4775238,6.7280259,57.574516,38.785484,10.180955,2,0,0,1,32,27.133842,0,0,5.6825762,369.47507,45.997715,0,6.2371001,21.012543,34.047386,47.724434,0,0,38.410683,0,88.215919,0,290.40469,10.32177,47.724434,257.32373,41.540569,5.513495,2.7567475,88.215919,10.517568,66.223206,52.650002,1.1633356,459.19226,558.13733,8.4832001,4.6595812,-530.461,-4099.5054,-742.44537,-8.9559298,8.9559298,-1.11638,111.7136,40.347427,10.150549,44.051781,0.63732243,-2.5784843,0.66655701,4.4700222,1.419602,21.540493,33.90123,5.7342758,-526.46472,-3973.2031,-726.93573,-9.3946505,9.3946505,-1.75669,0.57015306,16523.562,5.0446239,4.8427467,-482.03549,-3959.1877,-832.30695,-9.0821199,9.0821199,-1.5453,700.66748,233.9738,466.69366,636.75787,63.909626,1102.4845,2201.394,232.71988,1098.9095,0.33392987,0.6660701,0.90878749,0.091212496,1.5734775,3.1418529,461.66638,1.5932544,0.06536407,5.041183,1.7287004,1.288849,407.53125
mol2480,O=C1N2C(C)=CC=CC2(C)Cc2ccccc12,177,7,0.42857143,0.75,4,2.5765641,7.9212389,440,32,6,32,42.793282,1.33729,15,2,0.05882353,6,34,3,2,0.05882353,25,0,10.10402,9.248559,5.9034185,5.0284739,0,225.291,17,0,0,15,0,0,0,1,1,0,0,19,12.043606,10.466255,8.1168089,6.5841169,0,0.56150466,5.2479277,96,1.886459,1.055674,-1.055674,0.24594581,0.28660995,51.732491,29.857702,0,0,0,12.949531,0,64.213699,61.274521,0,0,0,13.566921,0,0.88648528,0.59528339,0.058078848,0.1135147,0.40471661,0.055435855,207.07841,139.05515,13.566921,26.516451,94.539726,12.949531,1.058,-1.056,1.058,-1.056,0.24574669,0.28693181,0.88648528,0.59528339,0.058078848,0.1135147,0.40471661,0.055435855,207.07841,139.05515,13.566921,26.516451,94.539726,12.949531,0.24574669,0.28693181,12.055402,4.2806182,1.8655562,8.8458281,3.0745113,1.3171588,1.5998,38.303894,19.336105,6.7821646,1,0,0,0,13,13.566921,0,0,0,189.70193,19.649082,0,2.91717,0,8.3830976,0,0,30.233366,21.625153,0,123.50229,0,66.652031,6.7617502,23.862217,3.1243138,0,9.1278973,0,142.3707,5.2587838,66.652031,20.309999,0.68640512,233.59486,328.21869,3.0150001,2.8504968,-115.04938,-762.22534,25.609791,-8.2231903,8.2231903,-0.37323999,55.03072,4.1821389,-1.0934803,42.664055,0.080000959,-0.51985872,1.5792841,6.2284737,0.071684048,0.29676667,43.757538,2.8456194,-115.2588,-756.63251,26.02413,-8.3685303,8.3685303,-0.52521002,0.53345203,1752.5884,2.7891254,2.7347946,-106.83415,-745.7793,8.5895395,-8.3320599,8.3320599,-0.49838001,429.39185,269.17572,156.85382,404.74057,24.651293,284.7879,165.63763,112.32189,119.15027,0.62687665,0.36529297,0.94259024,0.057409782,0.66323549,0.38574937,250.92607,0.97271967,0.11056978,2.613847,1.7424484,0.86915725,231.60938
mol2481,S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1O)c1ccc(OCC)cc1,177,14,0.5,1,7,3.4880617,8.8468542,1419,37,17,40,69.390259,1.7347564,16,6,0.13953489,17,43,0,6,0.13953489,26,0,13.825107,9.9032593,8.5370941,4.8944993,0,340.40698,24,0,0,17,0,0,0,4,2,0,1,27,16.518297,11.405413,11.758351,6.6565967,0,0.44886449,5.7548876,130,1.3356906,1.8558005,-1.8558005,0.11710632,0.19370668,17.213238,78.787575,13.741035,11.190562,23.490797,0,0,80.022194,56.52533,18.842079,0,3.8753545,0,10.271297,0.88012004,0.53999406,0.045058846,0.11987996,0.46000591,0.074821115,276.32202,169.53625,14.146651,37.637447,144.42322,23.490797,1.854,-1.8559999,1.854,-1.8559999,0.11704423,0.19342673,0.88012004,0.53999406,0.045058846,0.11987996,0.46000591,0.074821115,276.32202,169.53625,14.146651,37.637447,144.42322,23.490797,0.11704423,0.19342673,17.415638,7.7091413,3.6183696,13.629498,5.9643822,2.7764008,3.3871474,49.492687,24.327312,9.39818,3,0,0,2,14,18.842079,0,0,9.4210396,210.78819,43.777981,13.566921,3.2649,36.385113,52.990814,0,20.926258,3.185575,0.69307917,0,146.65897,2.3471277,76.03241,9.2804499,0,71.487701,0.69307917,16.019558,23.401724,141.14548,20.926258,65.545555,72.199997,0.78937924,313.95947,431.23376,3.5969999,7.1122217,-175.86194,-1211.5787,93.66526,-8.29175,8.29175,-0.70757997,64.663528,16.165745,0.61688334,40.983727,0.034512013,-2.4398594,-0.82191557,6.0333982,0.34074414,2.2680624,40.366844,6.7206898,-177.76379,-1207.6935,33.5508,-8.6847,8.6847,-0.58011001,0.5681107,6372.2256,4.3265958,7.4164667,-159.55658,-1181.1864,68.587669,-8.6853199,8.6853199,-0.88870001,589.25476,328.69452,260.56024,528.77374,60.481014,609.39966,483.59979,68.134293,125.79987,0.55781394,0.44218606,0.89736015,0.10263984,1.0341871,0.82069731,344.38351,1.1083663,0.066612393,4.4920859,1.6666582,1.1593794,307.125
mol2483,S(C)C(N)=C(C#N)C(SC)=Nc1ccccc1,177,9,0.44444445,0.80000001,5,2.9405739,7.8922668,538,23,6,30,49.326565,1.6442188,13,8,0.26666668,6,30,2,10,0.33333334,21,1,11.308019,7.3867512,7.2944136,2.6606836,0,263.38901,17,0,0,12,0,0,0,3,0,0,2,17,12.673362,8.552042,8.2230749,3.8914115,0,0.52255934,5.0874629,76,2.5071034,1.2284354,-1.2284354,0.1012885,0.2408108,25.592316,36.702095,48.421684,0,0,0,0,65.957283,36.764713,39.521236,17.742489,5.6825762,6.6511192,0,0.95642352,0.60882616,0.043576494,0.043576494,0.39117387,0,270.70181,172.31941,12.333695,12.333695,110.71609,0,1.226,-1.23,1.226,-1.23,0.10114192,0.2406504,0.95642352,0.60882616,0.043576494,0.043576494,0.39117387,0,270.70181,172.31941,12.333695,12.333695,110.71609,0,0.10114192,0.2406504,15.058824,8.1632652,4.6390533,12.901025,6.9212675,3.9008198,5.2524381,38.888309,20.09169,7.558476,2,0,0,1,11,23.425066,0,0,17.742489,203.84077,24.050777,0,2.6804841,32.897186,1.1219065,0,47.661102,0,84.475357,0,88.215919,0,67.195831,7.7395401,0,47.844887,0,20.909227,35.653934,88.215919,1.1219065,127.82143,62.169998,0.77596694,283.03552,339.43326,2.675,2.7220261,-118.08069,-733.29871,100.85147,-8.4830503,8.4830503,-0.38839,55.792702,13.004744,0.020451326,23.269825,0.038900811,-3.3869951,-1.1306059,2.4770887,0.28825256,18.132751,23.249372,2.4445703,-121.22857,-733.67535,84.463882,-9.0383396,9.0383396,-0.34468001,0.31017131,2494.1829,3.0772679,2.6253011,-107.479,-708.40472,108.03449,-8.7155104,8.7155104,-0.72202998,476.34146,246.06575,230.27573,462.54309,13.798385,301.67661,283.23914,15.79003,18.437473,0.51657426,0.48342574,0.97103256,0.028967422,0.63332003,0.59461361,293.68665,1.0510597,0.10011424,2.8734081,1.9397542,0.90917033,250.59375
mol2484,[S+2]([O-])([O-])(Nc1ccccc1)c1cc([N+](=O)[O-])cc(c1)C(=O)O,177,10,0.5,1,5,3.1557047,8.6452188,1041,33,12,32,61.165226,1.9114133,10,6,0.18181819,12,33,2,6,0.18181819,19,0,11.779216,7.1188021,7.3839655,3.8927345,0,322.297,22,0,0,13,0,0,0,2,6,0,1,23,16.328062,8.5436058,10.292531,5.5993195,0,0.4530769,5.523562,112,2.0316114,2.0452523,-2.0452523,0.14266229,0.16011919,22.360512,61.233578,12.254904,0,10.324173,25.592651,0,6.6995511,61.274521,0,2.5295215,32.016521,47.497971,7.7675405,0.57451826,0.54493123,0.30143878,0.42548177,0.45506877,0.12404298,166.35258,157.78563,87.282036,123.19886,131.76582,35.916824,2.046,-2.0439999,2.046,-2.0439999,0.1427175,0.15998043,0.57451826,0.54493123,0.30143878,0.42548177,0.45506877,0.12404298,166.35258,157.78563,87.282036,123.19886,131.76582,35.916824,0.1427175,0.15998043,18.340265,7.7134986,4.9967127,14.29404,5.9351487,3.8090711,3.8562386,39.45993,20.28207,7.7088895,4,0,0,3,11,32.016521,0,0,8.0752068,136.88913,72.144257,27.133842,2.0938001,0,79.407768,6.6407428,76.320236,27.047791,1.5507339,0,141.14548,0,5.513495,7.7306199,79.119522,0,77.870972,3.185575,21.918493,141.14548,7.7454643,6.6407428,129.28999,0.90326077,289.55145,356.815,2.378,6.4045672,-187.698,-1141.9728,-83.275414,-9.7411003,9.7411003,-2.01215,48.396137,9.0068722,-13.129339,29.087805,0.099151663,-13.611691,1.1915144,2.9221125,1.3548967,6.0886831,42.217144,6.9687958,-189.42902,-1131.6118,61.868679,-9.8501902,9.8501902,-2.46437,0.82080591,4651.1606,3.7988534,5.2586145,-171.84877,-1107.3546,-100.91843,-9.5334101,9.5334101,-2.08569,511.25198,231.59639,279.65558,273.758,237.49397,473.84622,571.61603,48.059189,97.769791,0.45299852,0.54700148,0.5354659,0.4645341,0.926835,1.118071,296.827,1.2523987,0.058870364,3.6010122,1.6801733,0.87372136,257.34375
mol2487,O=C(O)c1cc(OC)c(OC)c(OCc2ccccc2)c1,177.5,10,0.5,1,5,3.1755407,8.5016937,956,31,12,37,53.140133,1.4362198,16,9,0.23684211,12,38,1,9,0.23684211,25,0,11.828766,9.748559,6.3142128,4.1689377,0,288.29898,21,0,0,16,0,0,0,0,5,0,0,22,15.242276,11.120955,10.151397,5.857738,0,0.46827638,5.4594316,102,1.9251541,1.96351,-1.96351,0.14840761,0.17582448,49.995316,81.140625,25.375559,0,10.324173,14.708499,0,26.718348,61.274521,0,0,0,13.566921,15.278809,0.8194319,0.39157286,0.096673578,0.18056807,0.60842711,0.083894499,244.50436,116.8386,28.84573,53.878403,181.54417,25.032671,1.965,-1.96,1.965,-1.96,0.1480916,0.17602041,0.8194319,0.39157286,0.096673578,0.18056807,0.60842711,0.083894499,244.50436,116.8386,28.84573,53.878403,181.54417,25.032671,0.1480916,0.17602041,17.355371,8.5850182,4.7333822,13.012812,6.3366966,3.4517624,3.9265828,42.838688,24.197311,7.854074,2,0,0,2,12,0,0,0,0,208.45187,47.595325,27.133842,3.2474,32.999664,7.7454643,0,25.385227,30.233366,70.767738,0,123.50229,0,36.656544,7.7484298,23.862217,32.999664,25.385227,22.101435,0,144.42854,7.7454643,70.767738,64.989998,0.75225621,298.38275,383.24573,2.81248,5.0908628,-167.79869,-1075.9857,-138.76524,-9.6518297,9.6518297,-0.78565001,88.142799,12.653319,2.0294888,45.697712,0.09382496,-4.9630885,0.92506564,3.4552245,0.14785896,25.317652,43.668224,4.0463972,-168.33864,-1063.3359,-150.11165,-9.5017996,9.5017996,-0.86549997,0.48309246,4000.1008,3.7248938,4.7530813,-156.51218,-1057.9265,-140.07065,-9.7278299,9.7278299,-0.81044,524.59106,337.51456,187.07646,409.75241,114.83862,663.21613,366.66986,150.43811,296.54626,0.64338607,0.3566139,0.78108925,0.21891077,1.2642536,0.69896328,313.33401,1.0449165,0.082596943,3.32745,1.981015,0.95629859,275.90625
mol2492,c1ccc(cc1)Cc1ccc2c3ccccc3c3ccccc3c2c1Cc1ccccc1,178,12,0.5,1,6,3.3451183,9.7610588,2628,57,30,56,55.172775,0.98522812,24,4,0.065573767,33,61,0,4,0.065573767,28,0,17.96122,17.96122,11.300965,11.300965,0,408.54398,32,0,0,32,0,0,0,0,0,0,0,37,21.329851,21.329851,15.882143,15.882143,0,0.37432221,6.2094536,178,1.2805181,1.3844559,-1.3844559,0.045063756,0.044596199,17.061544,85.307716,0,0,0,0,0,39.488022,245.09808,0,0,0,0,0,1,0.73544943,0,0,0.26455057,0,386.95535,284.58609,0,0,102.36926,0,1.3839999,-1.38,1.3839999,-1.38,0.044797689,0.044927537,1,0.73544943,0,0,0.26455057,0,386.95535,284.58609,0,0,102.36926,0,0.044797689,0.044927537,22.463112,10.318048,4.6399999,15.07445,6.8272157,3.0397103,3.216141,72.323029,26.236967,13.389577,0,0,0,0,32,0,0,0,0,369.87228,0,0,8.3277397,0,0,0,0,12.7423,37.736813,0,368.30148,0,0,13.7456,0,0,0,12.7423,15.437786,390.60049,0,0,0,0.65500373,386.95535,623.72772,9.9997997,0.22970851,-191.9054,-1751.672,127.30921,-8.5398397,8.5398397,-0.48142001,137.83272,9.3714323,0.74263221,98.443535,0.1921211,0.48703766,-0.074700981,20.431082,0.18761311,9.4692564,97.700905,0.053916603,-191.97058,-1733.5625,142.23994,-8.4540005,8.4540005,-0.60979998,0.022826195,7143.8989,4.1816554,0.15550563,-180.3606,-1726.3627,121.02701,-8.6696396,8.6696396,-0.60176998,679.49347,350.33545,329.15802,679.49347,0,484.86426,454.23807,21.177414,30.626173,0.51558322,0.48441675,1,0,0.7135672,0.66849512,436.60806,0.93565273,0.13233885,3.5619588,2.5388463,1.2957839,436.64062
mol2493,Brc1cccc2cc(ccc12)C=NO,178,8,0.5,1,4,2.7262239,7.2979884,300,20,10,22,36.053749,1.6388067,8,2,0.086956523,11,23,1,3,0.13043478,11,0,8.8998404,6.0414519,4.9609056,3.520726,0,250.095,14,0,1,11,0,0,0,1,1,0,0,15,9.9662552,7.2591486,6.8088617,5.0244045,0,0.61744827,4.9068904,70,1.9173632,0.79457796,-0.79457796,0.31036967,0.33468291,2.2522078,46.603619,0,0,10.324173,0,0,74.760277,49.019615,10.885262,0,0,11.166143,0,0.89517498,0.71133298,0.054465991,0.10482503,0.28866702,0.050359044,183.52098,145.8313,11.166143,21.490316,59.179996,10.324173,0.79500002,-0.79299998,0.79500002,-0.79299998,0.31069183,0.33543506,0.89517498,0.71133298,0.054465991,0.10482503,0.28866702,0.050359044,183.52098,145.8313,11.166143,21.490316,59.179996,10.324173,0.31069183,0.33543506,10.515555,4.6799998,2.3431952,8.6889267,3.8054342,1.8819752,2.3617957,29.646343,10.035656,6.0079212,2,0,0,1,12,10.885262,0,0,0,167.65315,0,16.965525,3.4837,0,0,42.818459,0,3.185575,19.399862,0,114.06014,0,45.954094,6.25948,0,19.399862,25.604103,3.185575,8.2010336,105.85911,0,63.168449,32.59,0.92235631,205.01129,271.14792,4.1339998,1.3597562,-103.94746,-525.74219,48.571678,-8.8635998,8.8635998,-0.74813002,48.494247,5.9339781,0.58928263,34.777725,0.022768551,-1.9517874,0.38235778,3.6804082,0.04293745,3.6970127,34.188442,1.2440462,-103.83353,-522.49603,37.819851,-8.8186703,8.8186703,-0.82321,0.29222429,2342.45,3.0604315,1.095304,-96.846306,-513.35907,57.84161,-9.0210104,9.0210104,-0.87555999,402.64993,174.6313,228.01862,354.22888,48.421024,138.83189,180.81876,53.38731,41.986874,0.43370506,0.56629497,0.87974411,0.12025589,0.34479553,0.44907188,218.91451,1.2506704,0.023000553,2.7208776,1.5324993,0.41264647,199.96875
mol2494,O1COc2cc(ccc12)C=NCCN=Cc1ccc2OCOc2c1,178,15,0.46666667,0.875,8,3.7665167,8.7986021,1738,31,12,40,63.818474,1.5954618,16,5,0.11627907,12,43,2,7,0.1627907,29,0,12.974649,10.447229,7.6734686,4.5534182,0,324.336,24,0,0,18,0,0,0,2,4,0,0,27,16.192024,11.949383,11.882143,6.2491498,0,0.44886449,5.7548876,126,1.0355034,2.0469174,-2.0469174,0.078181475,0.15391499,33.491833,94.630829,33.834076,42.402546,0,0,0,53.436695,24.509808,0,0,0,11.365152,10.015024,0.92959774,0.32707039,0.070402257,0.070402257,0.67292964,0,282.30579,99.326683,21.380177,21.380177,204.35928,0,2.046,-2.046,2.046,-2.046,0.078201368,0.15395895,0.92959774,0.32707039,0.070402257,0.070402257,0.67292964,0,282.30579,99.326683,21.380177,21.380177,204.35928,0,0.078201368,0.15395895,17.415638,8.5895061,4.6011772,13.011295,6.329597,3.3571327,3.4315107,47.756687,27.795313,8.879221,2,0,0,0,14,11.365152,0,0,0,237.08298,43.849102,0,2.6819999,43.99955,0,34.428715,82.847382,6.37115,33.57106,0,105.85911,0,20.973713,9.0052004,0,77.57061,0,27.344862,0,105.85911,82.847382,34.428715,61.639999,0.76462579,303.68597,424.17609,2.888,1.110991,-182.86502,-1131.5864,-24.577579,-8.9338303,8.9338303,-0.36471999,63.698528,13.524443,1.3744237,42.194782,0.0031794335,-3.8373225,1.2099013,3.578259,0.64282584,3.1879613,40.820358,1.1619213,-183.35571,-1130.3398,-57.862751,-8.9232903,8.9232903,-0.53332001,0.21596329,10783.33,5.7660565,1.0827631,-168.04778,-1109.5668,-39.396481,-8.9367504,8.9367504,-0.43895,611.4472,419.08356,192.36368,538.56256,72.884682,857.44495,393.57608,226.71986,463.86884,0.68539608,0.31460389,0.88079971,0.11920028,1.4023204,0.64367956,342.70734,1.0752398,0.016435368,5.5155091,1.4197201,0.70709103,301.64062
mol2495,S=C(Nc1ccccc1)NC1C(NC(=S)Nc2ccccc2)C2(C)CCC1C2(C)C,178,15,0.46666667,0.875,8,3.5933831,9.5311747,2516,49,12,60,87.167618,1.4527936,30,11,0.17460318,12,63,2,11,0.17460318,49,0,19.369257,14.919767,11.379281,8.0771856,0,438.664,30,0,0,24,0,0,0,4,0,0,2,33,21.35516,16.526733,14.309499,9.8888121,0,0.37824166,6.044394,164,1.4050325,1.9442925,-1.9442925,0.068713672,0.14591484,114.27045,42.653858,97.245071,0,0,0,0,66.422241,129.77246,0,0,0,0.54756403,0,0.99878567,0.43632108,0.0012143488,0.0012143488,0.56367892,0,450.36407,196.74226,0.54756403,0.54756403,254.16939,0,1.95,-1.9450001,1.95,-1.9450001,0.068717949,0.14601542,0.99878567,0.43632108,0.0012143488,0.0012143488,0.56367892,0,450.36407,196.74226,0.54756403,0.54756403,254.16939,0,0.068717949,0.14601542,23.168043,9.469388,4.7155271,20.613647,8.389945,4.1655579,5.7649126,72.443787,37.716209,12.841593,2,0,0,4,20,62.769024,0,0,22.730305,293.53491,39.732349,0,4.6968999,36.0215,36.590546,7.9639373,0,4.4107962,0,0,176.43184,37.736813,195.8756,13.37868,0,0,40.432297,7.9639373,41.534996,214.16866,0.56904292,190.36211,112.3,0.7269181,450.91165,603.45721,5.0300002,1.7839409,-203.84576,-1808.7178,109.4974,-8.4416199,8.4416199,-0.42592001,379.629,211.59242,-2.6706429,102.92674,0.34535635,1.9778534,2.6325295,42.318764,0.65735006,20.383009,105.48341,2.3070922,-207.123,-1806.0297,140.62904,-8.7256298,8.7256298,-0.31924,0.17200884,9714.7852,4.7059855,1.2458981,-187.5591,-1779.1063,111.65006,-8.5770102,8.5770102,-0.89885998,739.51941,513.72589,225.7935,736.48474,3.0346751,1001.7656,439.16837,287.9324,562.59717,0.69467539,0.30532464,0.9958964,0.0041035772,1.354617,0.59385645,472.64581,0.99788499,0.11021369,3.7972546,3.0461555,1.2606295,439.59375
mol2496,O=C(OC1=C2C=C3C(=NC(=C3OC(=O)C)C(=O)OCC)C=C2N=C1C(=O)OCC)C,178,14,0.5,1,7,3.4775274,9.550808,2371,49,0,48,80.580986,1.6787705,18,14,0.28,0,50,10,14,0.28,40,0,16.729328,12.568914,9.081933,5.5689139,1,414.37,30,0,0,20,0,0,0,2,8,0,0,32,21.999271,13.75663,14.260458,6.8685741,0,0.37005648,6,156,1.8001835,2.8222377,-2.8222377,0.11156631,0.11001871,93.097069,68.894005,16.917038,13.399102,0,29.416998,29.416998,62.005161,0,0,0,11.365152,59.275196,5.0075121,0.65410531,0.35405108,0.19457042,0.34589469,0.64594889,0.15132426,254.31238,137.65303,75.647858,134.48186,251.1412,58.833996,2.8210001,-2.822,2.8210001,-2.822,0.11166253,0.10985117,0.65410531,0.35405108,0.19457042,0.34589469,0.64594889,0.15132426,254.31238,137.65303,75.647858,134.48186,251.1412,58.833996,0.11166253,0.10985117,24.638672,10.744802,5.5067639,18.151197,7.8260632,3.9786417,4.7350807,55.818275,33.813725,10.274037,6,0,0,0,10,65.632835,0,0,0,197.78482,112.56426,0,1.4376,0,36.49535,139.44841,41.852516,0,55.942562,0,35.286369,0,133.30406,10.1886,139.44841,33.57106,0,22.371502,0,35.286369,78.34787,133.30406,129.92,0.82306212,388.79422,503.44922,1.401,5.9623013,-250.70851,-1819.4316,-163.49393,-9.31849,9.31849,-2.69243,87.824631,53.092899,-0.15678944,28.678545,0.1157044,-6.177918,-2.0887504,3.0418444,0.72267324,4.984385,28.835335,5.056129,-251.569,-1806.5653,-221.16557,-9.3638296,9.3638296,-2.6522901,0.54477692,8688.0732,4.5789676,5.1936221,-230.61053,-1788.7653,-202.89079,-9.4109402,9.4109402,-2.7320099,715.06818,493.1702,221.89796,542.64905,172.4191,1391.2332,626.19604,271.27225,765.03711,0.68968278,0.31031722,0.7588774,0.24112262,1.9455951,0.8757152,420.12122,1.1355033,0.031514797,4.7203169,2.4830685,0.83796984,364.92188
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mol2505,Sc1[nH0][nH0]c([nH0]1N=Cc1c(OC)cccc1OC)C(F)(F)F,178,9,0.44444445,0.80000001,5,3.1037259,8.6458845,1051,34,11,33,70.636818,2.1405096,11,8,0.23529412,11,34,1,9,0.2647059,22,0,12.390286,7.309401,6.2978301,2.282692,1,332.306,22,0,0,12,0,3,0,4,2,0,1,23,16.328062,8.2151785,10.379559,3.1800866,0,0.4530769,5.523562,112,1.9994059,2.0006678,-2.0006678,0.22700055,0.17353807,49.995316,78.525352,7.7810974,0,13.166624,11.190562,9.0455017,24.509808,12.254904,45.205067,45.146946,0,0,5.0075121,0.8727417,0.43774578,0.016590577,0.12725829,0.56225419,0.11066771,263.41849,132.12424,5.0075121,38.410202,169.70445,33.402691,2.0020001,-2,2.0020001,-2,0.22677323,0.1735,0.8727417,0.43774578,0.016590577,0.12725829,0.56225419,0.11066771,263.41849,132.12424,5.0075121,38.410202,169.70445,33.402691,0.22677323,0.1735,18.340265,7.7134986,4.3083901,14.676631,6.102623,3.3805068,4.0711794,39.029724,25.046276,7.6724195,3,0,0,0,12,28.263119,0,0,0,217.40631,46.281738,0,2.5685,21.999775,35.102585,17.214357,0,5.513495,134.23093,7.7595162,52.929554,0,55.367195,7.4931998,0,118.64571,8.4525948,16.000351,0,52.929554,0,134.0892,100.33,0.9275707,301.8287,358.25409,3.34676,8.7997904,-208.26147,-1266.8024,-73.140106,-9.0757103,9.0757103,-0.96956998,71.818504,18.742249,6.0985794,39.991646,0.12947516,-6.4271731,1.5255122,2.5954049,0.3469072,8.834219,33.893066,8.6585989,-209.3701,-1264.3141,-121.74913,-9.3555202,9.3555202,-0.85571003,1.0056038,3947.3628,3.4465489,8.4699631,-187.84647,-1225.4486,-98.309776,-9.3852997,9.3852997,-1.20164,502.86652,285.97678,216.88974,476.6427,26.223822,572.52551,433.77948,69.087051,138.74605,0.56869322,0.43130678,0.9478513,0.052148674,1.1385238,0.86261356,306.66785,1.2522867,0.036637612,2.8807817,2.4017067,0.55140913,265.35938
mol2507,S(C)c1cc2N(N(c3ccccc3)C(=O)c2c(c1)c1ccc2ccccc2c1)C,178.5,13,0.46153846,0.85714287,7,3.3823647,9.4519615,2075,53,22,49,70.585815,1.4405268,20,5,0.094339624,23,53,1,5,0.094339624,29,0,17.110325,14.582904,10.740044,7.3807683,1,396.51401,29,0,0,25,0,0,0,2,1,0,1,33,19.957455,17.095648,14.169035,10.565646,0,0.39679351,6.044394,162,1.3682121,1.5853546,-1.5853546,0.17394324,0.16750944,53.015606,75.323044,0,0,0,12.949531,0,90.83242,110.29414,19.760618,0,0,13.566921,0,0.92942917,0.62397581,0.036106985,0.070570849,0.37602419,0.034463864,349.22583,234.45409,13.566921,26.516451,141.28818,12.949531,1.582,-1.586,1.582,-1.586,0.17446271,0.16771753,0.92942917,0.62397581,0.036106985,0.070570849,0.37602419,0.034463864,349.22583,234.45409,13.566921,26.516451,141.28818,12.949531,0.17446271,0.16771753,20.877869,8.859375,3.8628571,14.921947,6.25,2.6989796,3.2159367,63.237862,27.74214,11.94822,1,0,0,0,23,13.566921,0,0,0,321.59082,26.348633,0,6.0123,6.0035834,5.2587838,0,0,27.047791,66.139099,0,258.52167,0,37.733036,12.28205,23.862217,0,7.5543175,3.185575,17.030573,247.00458,5.2587838,96.807899,23.549999,0.72253484,375.74228,548.7818,6.171,3.9770265,-190.84219,-1548.2108,132.42097,-8.5105801,8.5105801,-0.72955,123.68921,32.398682,0.22939788,67.874214,0.4614805,-2.6424568,0.25769264,7.7842345,0.41253522,14.912902,67.644814,3.1902649,-192.60153,-1539.3883,88.882317,-8.5474195,8.5474195,-0.78144997,0.58476305,7584.2349,4.3734746,3.7520962,-176.58011,-1514.8406,89.971649,-8.7394896,8.7394896,-0.81896001,663.54425,373.55179,289.99246,640.00922,23.535053,590.95892,459.92804,83.559334,131.0309,0.56296438,0.43703559,0.9645313,0.035468701,0.89060968,0.69313848,410.65454,1.0128071,0.071877874,3.8517554,2.816601,1.0326575,391.5
mol2508,ClC=1C(=O)C(C#N)=C(C#N)C(=O)C=1NCCCc1ccccc1,178.5,13,0.46153846,0.85714287,7,3.4515717,8.7278728,1316,37,6,35,60.263599,1.7218171,12,7,0.19444445,6,36,4,7,0.19444445,24,2,12.852889,9.5080719,7.2901988,5.2642369,0,325.755,23,0,0,17,1,0,0,3,2,0,0,24,16.819626,11.112519,11.095754,7.0412416,0,0.43892586,5.5849624,112,1.8088361,1.7243512,-1.7243512,0.12608151,0.16521341,38.784641,28.026482,58.15485,0,16.917038,0,0,19.611166,90.856468,0,35.484978,0,27.270733,0,0.85976869,0.54972976,0.086544536,0.1402313,0.45027024,0.05368676,270.91858,173.22334,27.270733,44.187771,141.88301,16.917038,1.723,-1.728,1.723,-1.728,0.12594312,0.16493055,0.85976869,0.54972976,0.086544536,0.1402313,0.45027024,0.05368676,270.91858,173.22334,27.270733,44.187771,141.88301,16.917038,0.12594312,0.16493055,19.326389,9.4746094,4.7593293,13.730538,6.6175685,3.2813308,3.9505556,45.005516,17.434484,8.868227,4,0,0,1,15,62.61882,0,0,5.6825762,212.28529,23.61659,0,2.1547379,18.01075,11.375222,47.724434,113.76178,3.185575,31.49691,0,88.215919,18.868406,39.148643,8.3910704,47.724434,62.118713,18.01075,49.01757,0,125.95274,29.8148,39.148643,93.75,0.79745364,315.10635,408.49396,1.993,6.4332404,-172.31793,-1061.7804,62.300121,-9.3750401,9.3750401,-2.5585599,51.930519,12.691122,-0.82630903,39.409828,0.0030771797,-6.7751708,0.67536491,2.8690951,1.6171678,-3.7179699,40.236137,6.0612144,-171.69504,-1055.045,63.617039,-9.5801697,9.5801697,-2.48123,0.58378315,6989.9209,4.6322351,6.0977707,-155.50407,-1036.6051,62.309551,-9.3263197,9.3263197,-2.6258399,570.12372,275.75339,294.37033,494.95209,75.171661,475.12311,508.67197,18.616949,33.548855,0.48367289,0.51632708,0.86814851,0.13185148,0.83336836,0.89221323,329.61871,1.0650482,0.0073226248,4.4141588,1.4984765,0.37772989,305.85938
mol2509,O=C(OC1CCC2C3CCC4CC(=CCC4(C)C3CCC21C)c1ccc(OC)cc1)C,178.5,17,0.47058824,0.8888889,9,3.7137814,9.5847635,2734,61,6,69,82.706116,1.1986394,38,8,0.10958904,6,73,2,8,0.10958904,65,0,19.655102,18.430357,12.356131,11.099808,1,422.60898,31,0,0,28,0,0,0,0,3,0,0,35,21.802753,19.38854,14.847339,12.338137,0,0.37643659,6.129283,178,1.2600845,1.8206071,-1.8206071,0.14243189,0.19109666,167.44153,51.751923,0,0,0,14.708499,0,98.537392,74.260063,0,0,0,13.566921,5.0075121,0.92173767,0.44999686,0.043676406,0.078262351,0.55000317,0.034585949,391.99091,191.37189,18.574432,33.282932,233.90195,14.708499,1.824,-1.8200001,1.824,-1.8200001,0.14199561,0.19120879,0.92173767,0.44999686,0.043676406,0.078262351,0.55000317,0.034585949,391.99091,191.37189,18.574432,33.282932,233.90195,14.708499,0.14199561,0.19120879,22.775511,8.6522636,3.8658776,19.887831,7.5195704,3.3481681,4.8241272,77.024132,46.331867,12.389391,1,0,0,0,26,13.566921,0,0,0,351.10397,28.17453,0,6.6629,10.999887,7.7454643,41.330753,0,20.82876,35.383869,0,91.401497,150.94725,105.22147,12.3635,34.862103,10.999887,17.643185,14.897653,3.185575,239.16316,7.7454643,135.36191,35.529999,0.6736657,425.27383,627.32745,6.552,5.3096805,-219.8824,-2027.0823,-122.76404,-8.5739603,8.5739603,0.29677999,130.23326,32.089832,-2.260699,69.345901,0.015039235,-4.2601852,0.88203299,11.565261,0.090546891,16.335194,71.606598,4.6102619,-220.47017,-1994.9108,-69.688087,-8.6097498,8.6097498,0.046519998,1.1450632,11576.638,5.2338572,4.932632,-207.51657,-2000.1239,-117.94586,-8.7126102,8.7126102,0.19577999,707.59668,529.84442,177.75226,645.15283,62.443863,966.43628,323.50912,352.09219,642.92719,0.74879438,0.25120559,0.91175216,0.088247813,1.365801,0.45719421,467.07492,0.93883771,0.067155182,4.9230127,1.4595467,1.2757651,450.14062
mol2514,ON=C(CC(NO)c1ccc(N)cc1)c1ccccc1,178.5,11,0.45454547,0.83333331,6,3.1806669,8.3538094,848,28,12,37,57.904659,1.5649908,17,8,0.21052632,12,38,1,9,0.23684211,25,0,10.899601,8.4806099,6.2570915,5.0325274,1,271.32001,20,0,0,15,0,0,0,3,2,0,0,21,14.372033,9.957819,9.7407131,6.932653,0,0.48464775,5.3923173,96,1.8677821,1.7363156,-1.7363156,0.14203781,0.18109725,23.931637,52.499371,17.238026,8.6190128,20.648346,0,0,28.926888,85.784325,10.885262,5.3395767,0,11.166143,17.817263,0.8245334,0.56537443,0.10246705,0.17546658,0.4346256,0.072999537,233.22411,159.91946,28.983406,49.631752,122.93639,20.648346,1.7359999,-1.738,1.7359999,-1.738,0.1422811,0.18066743,0.8245334,0.56537443,0.10246705,0.17546658,0.4346256,0.072999537,233.22411,159.91946,28.983406,49.631752,122.93639,20.648346,0.1422811,0.18066743,16.371881,8.4444447,4.7647057,12.084268,6.1247778,3.4117336,3.7006729,42.639481,17.264519,7.8159742,4,0,0,4,13,10.885262,0,0,17.742489,169.20158,13.399102,44.816311,2.6528001,53.52227,2.7567475,51.208206,0,6.37115,19.399862,0,158.78867,22.850374,2.7567475,7.9695702,0,19.399862,71.83329,10.353119,2.7567475,210.55424,2.7567475,0,90.870003,0.72871631,282.85587,372.32596,2.402,2.0704622,-148.01395,-967.63,35.446308,-8.5318098,8.5318098,0.30417001,70.589516,9.7478981,1.6856706,42.51313,0.16255955,-3.8842731,0.45320302,4.3955479,0.58539712,13.317179,40.827457,1.4975888,-148.36656,-958.82666,31.325251,-8.7915201,8.7915201,0.096579999,0.23386219,3824.5347,3.754468,1.6171598,-134.84996,-943.65027,44.479969,-8.6306696,8.6306696,0.087020002,521.71161,325.08786,196.62376,420.53107,101.18055,564.35254,341.73209,128.46411,222.62045,0.62311792,0.37688208,0.80606037,0.19393961,1.0817327,0.65502101,308.90231,1.0257239,0.11942512,3.6130302,1.4379091,1.2485888,264.51562
mol2518,S=C1N=C(C)C(=NN=C2=CC=CC=C2C)C(C)=C1C#N,179,10,0.5,1,5,3.1352751,8.3479967,833,32,0,33,51.755932,1.5683615,13,5,0.14705883,0,34,8,7,0.20588236,25,1,12.323,9.3094015,6.5077567,4.5773501,0,281.36301,20,0,0,15,0,0,0,4,0,0,1,21,14.698306,10.576985,9.5409126,6.1234622,0,0.48464775,5.3923173,100,1.9089221,1.0070597,-1.0070597,0.11627891,0.25952038,49.272625,25.969635,58.383568,0,0,0,0,77.406029,36.764713,18.842079,17.742489,0,5.6825762,0,0.9804092,0.5393225,0.019590786,0.019590786,0.4606775,0,284.38113,156.43788,5.6825762,5.6825762,133.62582,0,1.006,-1.007,1.006,-1.007,0.11630218,0.2591857,0.9804092,0.5393225,0.019590786,0.019590786,0.4606775,0,284.38113,156.43788,5.6825762,5.6825762,133.62582,0,0.11630218,0.2591857,16.371881,7.3198571,3.8144045,11.65348,5.1084895,2.6237602,2.976584,42.368309,18.651691,8.1837025,5,0,0,0,11,73.651657,0,0,0,178.38445,28.774267,0,2.9915841,0,7.7583704,0,47.661102,0,59.66827,0,70.572739,0,145.17007,8.6358004,0,81.170898,0,26.158472,0,70.572739,7.7583704,145.17007,92.959999,0.75033396,290.06372,374.98367,2.253,7.2436304,-135.15936,-882.56311,182.2625,-8.7792902,8.9775696,-6.08671,63.983784,10.760585,-0.36980712,39.008492,0.20382912,-3.7857189,0.31409627,3.4819238,0.17788625,10.21486,39.378296,6.3034067,-136.80927,-880.77869,153.81726,-9.4888401,8.9164801,-5.9828601,0.4077585,3773.2742,3.6620619,7.4720802,-121.75439,-858.82104,174.96858,-9.2123299,9.5415201,-6.46699,511.82346,315.54071,196.28278,500.76123,11.062229,317.43393,197.65675,119.25793,119.77719,0.616503,0.383497,0.97838664,0.021613367,0.620202,0.3861815,306.612,1.027634,0.064449377,3.187866,1.8598814,0.80929977,273.79688
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mol2520,O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=C1C=C([N+]C)C2CCC1(C)C2(C)C,179,6,0.33333334,0.5,4,2.4768186,8.5593023,656,54,6,52,91.256721,1.7549369,22,8,0.1509434,6,53,5,8,0.1509434,42,0,16.908592,11.723615,9.111742,6.0712028,0,422.39398,30,0,0,18,0,0,0,4,8,0,0,31,23.016144,12.576985,13.772799,7.0386419,0,0.36176345,5.9541965,158,1.0010332e-08,3.2422059,-3.2422059,0.10858882,0.25281492,80.428825,85.424911,6.6995511,8.458519,0,20.098654,17.238026,17.402626,56.243034,0,0,0,115.36006,13.566921,0.60500044,0.48126033,0.30629724,0.39499956,0.5187397,0.088702314,254.65747,202.57265,128.92699,166.26367,218.3485,37.336681,3.243,-3.24,3.243,-3.24,0.10854147,0.25308642,0.60500044,0.48126033,0.30629724,0.39499956,0.5187397,0.088702314,254.65747,202.57265,128.92699,166.26367,218.3485,37.336681,0.10854147,0.25308642,26.253902,9.8680553,5.0101776,20.411884,7.6012983,3.8339818,5.1718941,57.165447,29.734554,10.118013,1,1,1,0,15,27.133842,13.566921,5.6825762,5.6825762,215.45993,145.50839,0,2.6436999,18.01075,26.94446,66.545563,152.80502,4.4107962,35.653934,0,52.929554,37.736813,108.24829,10.20891,87.802406,18.01075,157.21582,2.7567475,8.2702427,90.666367,5.6876111,132.87523,194.2,0.84578878,420.92114,499.40839,3.4960001,15.24537,-259.67636,-2025.8552,-25.52656,-9.1153002,9.1153002,-1.80795,81.955559,23.347109,-49.163635,29.155903,0.26908869,-23.969114,1.0545589,10.424281,3.9717453,17.70462,78.319534,17.730782,-260.41422,-2001.6169,50.884529,-8.7922497,8.7922497,-2.2629399,2.5293522,7988.4604,4.3488326,13.761572,-236.85333,-1990.0325,-84.93644,-9.4563303,9.4563303,-1.93364,626.17346,331.33301,294.84042,366.98676,259.18668,1074.5129,955.28302,36.492577,119.22995,0.52913934,0.47086066,0.58607846,0.41392154,1.7159989,1.5255885,407.6586,1.166935,0.13407902,3.8095572,1.5782316,1.394938,361.96875
mol2521,O=C(O)C1CCC(OC1(C)C)(C)C(O)CCC,179,9,0.44444445,0.80000001,5,2.8527007,7.8893585,496,28,0,41,53.514816,1.3052394,24,10,0.24390244,0,41,1,10,0.24390244,40,0,11.194052,9.4831276,6.3373604,5.2431822,0,244.33099,17,0,0,13,0,0,0,0,4,0,0,17,13.267585,9.5604782,7.7269979,5.2878404,0,0.52255934,5.0874629,86,2.7741387,1.6527869,-1.6527869,0.16061032,0.23533212,89.573105,9.1703148,0,0,20.648346,14.708499,0,82.34697,27.44899,0,0,0,13.566921,18.038837,0.75694329,0.51325119,0.11472061,0.2430567,0.48674881,0.12833607,208.53938,141.40172,31.605757,66.962601,134.10027,35.356846,1.652,-1.651,1.652,-1.651,0.16041163,0.23561478,0.75694329,0.51325119,0.11472061,0.2430567,0.48674881,0.12833607,208.53938,141.40172,31.605757,66.962601,134.10027,35.356846,0.16041163,0.23561478,15.058824,5.3254437,3.2632675,14.24354,5.0186582,3.0663195,4.2049093,42.09103,29.110968,6.5127249,4,0,0,3,12,2.503756,0,0,0,191.53484,14.708499,40.700764,2.1959,25.385227,7.7454643,41.330753,25.385227,4.4107962,0,0,0,75.473625,133.30406,6.4843602,34.862103,25.385227,29.796022,6.4686494,0,75.473625,7.7454643,133.30406,66.760002,0.70521331,275.50198,346.46396,2.411,4.5803847,-142.17482,-991.60822,-212.8638,-10.44125,10.44125,1.13885,50.375896,15.332964,-1.3000096,23.273664,0.00060122187,-1.0953647,1.0087312,4.9514322,0.12224182,5.8085036,24.573673,4.3210073,-142.75694,-973.44067,-171.56287,-10.83419,10.83419,0.98904997,0.75819403,2115.6548,2.9426126,4.296639,-133.8645,-975.61481,-207.30682,-10.72802,10.72802,1.10299,447.9686,317.86029,130.10832,339.57129,108.39732,525.10516,214.80884,187.75195,310.29633,0.70955926,0.29044071,0.75802475,0.24197526,1.172192,0.47951764,286.46445,0.97010881,0.25319096,2.5177467,1.5655473,1.2668818,251.85938
mol2523,Brc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1,179,14,0.5,1,7,3.5349877,9.7384949,2807,55,23,45,83.4104,1.8535645,13,6,0.125,23,48,2,6,0.125,23,0,18.538176,12.005553,11.413328,6.8034182,0,513.32397,32,0,1,22,0,0,0,2,6,0,1,35,22.880104,14.38854,15.28573,9.7491493,0,0.3597711,6.129283,172,1.5232658,2.7105622,-2.7105622,0.12441763,0.1720003,55.688904,59.47805,0,0,8.458519,26.042223,4.1846013,73.529427,97.787621,0,0,0,47.497971,37.918884,0.69774389,0.62528622,0.20803635,0.30225614,0.37471378,0.094219789,286.48401,256.73389,85.416855,124.1022,153.85229,38.685345,2.711,-2.7090001,2.711,-2.7090001,0.12430837,0.1720192,0.69774389,0.62528622,0.20803635,0.30225614,0.37471378,0.094219789,286.48401,256.73389,85.416855,124.1022,153.85229,38.685345,0.12430837,0.1720192,25.103674,10.726644,5.4820414,19.701948,8.3486443,4.2416883,5.1401424,60.350307,26.107691,12.17152,4,0,0,0,20,56.468704,0,0,0,268.20181,76.662346,0,5.1494002,0,80.541512,6.8792672,50.935009,29.804539,12.835588,0,241.0509,0,48.710842,11.87857,88.853638,19.596598,54.036476,5.9423227,14.446248,229.36139,5.6876111,52.833363,123.06,0.93522328,410.58618,548.87854,5.131,5.3001304,-254.58098,-1911.941,57.73114,-10.06043,10.06043,-1.68673,75.153305,13.57748,-5.8366537,50.495499,0.099153757,-17.970232,0.35244361,5.4550209,0.99829519,5.1737065,56.33215,6.4532609,-256.08917,-1887.6239,161.33205,-10.09737,10.09737,-1.7365,1.6322049,13172.23,5.0656347,5.6750793,-235.22267,-1865.7062,37.89959,-10.14675,10.14675,-1.6936899,692.69543,298.95346,393.74197,523.30164,169.39377,810.46283,1066.647,94.78849,256.18411,0.43157998,0.56842005,0.75545704,0.24454294,1.1700133,1.5398499,432.31812,1.297194,0.068279706,3.7910442,2.6729314,0.99061447,395.71875
mol2524,s1c(N=Nc2ccccc2)c([nH0]c1C(=NNc1ccc(OC)cc1)C#N)C,179,17,0.47058824,0.8888889,9,3.7921002,9.1831217,2197,37,17,43,73.108986,1.700209,16,9,0.2,17,45,2,11,0.24444444,25,1,15.565213,11.196153,8.8344154,4.9820509,0,376.444,27,0,0,19,0,0,0,6,1,0,1,29,19.062267,13.112519,13.190203,7.1017551,0,0.40063059,5.8579812,134,1.3848764,1.8818122,-1.8818122,0.10951457,0.1848809,44.493366,90.393478,20.299505,15.318564,19.760618,0,0,92.2771,36.764713,0,49.880962,0,5.6825762,2.503756,0.92594373,0.4958179,0.021692852,0.074056245,0.5041821,0.052363396,349.4277,187.10912,8.1863317,27.946951,190.26553,19.760618,1.88,-1.8839999,1.88,-1.8839999,0.10957447,0.18471338,0.92594373,0.4958179,0.021692852,0.074056245,0.5041821,0.052363396,349.4277,187.10912,8.1863317,27.946951,190.26553,19.760618,0.10957447,0.18471338,21.702734,11.253463,6.5,15.310913,7.8236647,4.4698601,4.4365726,54.410686,25.647312,10.705865,5,0,0,1,13,51.688183,0,0,9.4210396,247.40346,55.111706,0,5.2153039,10.999887,37.430504,0,47.661102,3.6863215,85.372887,0,158.78867,0,76.290199,10.62357,0,108.83379,0,25.531496,24.331297,158.78867,2.7567475,99.987572,95.019997,0.7722438,377.37463,487.46783,4.2979999,3.9641173,-190.98474,-1306.4618,177.71263,-8.4892597,8.4892597,-1.4272799,76.499176,19.464699,0.30990344,45.538231,0.01346737,-2.226748,0.10983825,3.6252587,0.46002805,7.7476816,45.228325,3.0585856,-192.75749,-1308.7854,138.23672,-8.64715,8.64715,-1.54062,0.31719434,10249.653,5.2180037,3.0123515,-171.08684,-1269.9994,172.09964,-8.6801004,8.6801004,-1.64217,678.2381,420.33432,257.90378,625.34326,52.894836,790.22852,485.89072,162.43054,304.3378,0.61974448,0.38025552,0.92201144,0.077988595,1.1651196,0.7164014,398.99899,1.0485449,0.0073645487,5.5182762,2.2572794,0.47356161,359.01562
mol2526,Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1ccccc1)C#N,179,14,0.5,1,7,3.5287228,8.7236309,1349,31,17,34,57.433121,1.6892095,11,5,0.1388889,17,36,1,6,0.16666667,17,1,13.473782,9.2735023,8.0251856,4.7707257,0,338.82199,23,0,0,17,1,0,0,4,0,0,1,25,16.070704,11.242276,11.258351,6.932653,0,0.45137304,5.643856,116,1.425967,1.4340403,-1.4340403,0.12637933,0.17904155,11.219297,58.029022,20.299505,35.079182,0,0,0,51.228157,105.08743,0,31.038883,0,5.6825762,0,0.98211139,0.60767668,0.017888634,0.017888634,0.39232329,0,311.98148,193.03705,5.6825762,5.6825762,124.62701,0,1.433,-1.434,1.433,-1.434,0.12630844,0.17921896,0.98211139,0.60072428,0.017888634,0.017888634,0.39927572,0,311.98148,190.82851,5.6825762,5.6825762,126.83555,0,0.12630844,0.17921896,17.811199,8.909091,4.9886622,13.254134,6.5335236,3.6180477,3.7650518,46.734722,17.365276,9.5191116,3,0,0,1,15,32.846104,0,0,9.4210396,236.43137,28.774267,0,4.8295841,0,37.430504,0,47.661102,0.92957383,16.663008,0,184.04759,0,73.183083,9.5114698,0,64.507896,0,17.531321,30.087906,174.60468,2.7567475,70.426331,61.07,0.8068909,317.66406,419.91055,4.3790002,5.0644889,-161.32018,-1009.4002,166.39722,-8.5858898,8.5858898,-1.08491,63.193665,12.699803,1.3466449,42.926949,0.00026919311,-3.8514802,0.52801257,3.2620654,0.50292838,3.776567,41.580303,4.610157,-162.05945,-1007.4089,144.15414,-8.8835802,8.8835802,-1.28464,0.78064686,8096.9668,4.8884974,3.6789665,-144.45506,-978.4704,165.19472,-8.8352404,8.8352404,-1.48367,585.72827,275.77515,304.61655,581.2912,4.4370804,395.18579,436.82013,28.841402,41.634346,0.47082439,0.52006465,0.99242467,0.0075753224,0.67469132,0.74577266,340.24228,1.0722746,1.2435989e-05,4.8829832,1.5797465,0.017219692,315.98438
mol2527,[I-].O(C)c1cc2CC[N+](C)(C)C(CC(C)C)c2cc1OCc1ccccc1,179,12,1,0,0,3.3836739,9.1229992,1663,42,12,59,81.034012,1.3734579,32,11,0.18333334,12,60,0,11,0.18333334,48,0,19.323753,15.52458,9.606389,7.0323629,0,481.418,27,0,0,23,0,0,1,1,2,0,0,28,18.733841,16.819626,12.403015,8.7371836,0,0.39086518,5.8073549,136,1.2169281e-07,2.5670202,-2.5670202,0.04571338,0.38955674,91.528069,159.92871,24.328386,0,0,0,0,28.926888,98.769875,0,0,0,0,63.095566,0.8647694,0.40891883,0.13523062,0.13523062,0.59108114,0,403.48193,190.79233,63.095566,63.095566,275.78516,0,2.569,-2.5650001,2.569,-2.5650001,0.045543011,0.38986355,0.8647694,0.40891883,0.13523062,0.13523062,0.59108114,0,403.48193,190.79233,63.095566,63.095566,275.78516,0,0.045543011,0.38986355,23.280613,10.15625,5.7577853,21.97611,9.5651245,5.413424,7.7853413,69.871376,41.454624,12.409579,0,1,1,0,21,0,58.088055,0,0,362.44238,21.924551,0,2.3597701,91.870857,0,0,18.439579,13.967521,120.04665,0,123.50229,22.850374,98.065147,10.69594,69.871078,21.999775,4.4107962,24.025549,0,182.16536,18.439579,167.83028,18.459999,0.82290256,466.57748,585.02429,6.4667401,10.713696,-198.50331,-1683.598,28.192419,-6.5921502,6.5921502,-0.31185001,115.12442,15.478129,20.760075,81.872849,0.10201682,-97.27433,1.0488929,10.324859,15.839923,6.2976766,61.112774,14.467033,-198.70055,-1670.6302,73.114471,-5.7486,5.7486,-0.58173001,9.8694439,10028.231,4.5640564,18.405333,-184.55968,-1655.7134,-20.765421,-4.2320199,4.2320199,-1.17133,717.86298,490.37286,227.49011,612.92566,104.93731,1259.7678,583.51215,262.88275,676.25574,0.68310094,0.31689906,0.85381985,0.14618014,1.7548863,0.81284612,481.22217,1.1187637,0.16795865,3.8019509,2.1377106,1.5581443,430.3125
mol2534,O=COC1CCC2(C)C(CCC3C4CC=C(C#Cc5ccccc5)C4(C)CCC32)C1,179.5,17,0.47058824,0.8888889,9,3.6914089,9.4922094,2522,57,6,64,74.420326,1.1628176,34,6,0.088235296,6,68,2,7,0.10294118,59,1,18.401554,17.585058,11.912251,11.205144,0,402.578,30,0,0,28,0,0,0,0,2,0,0,34,20.769375,19.062267,14.542809,12.927453,0,0.38632196,6.0874629,170,1.2466812,1.6324899,-1.6324899,0.15275846,0.19252743,115.31712,34.76263,4.2653861,0,24.754864,0,0,94.120316,118.13196,0,0,0,13.566921,2.503756,0.89979565,0.5604077,0.039444704,0.10020433,0.4395923,0.060759619,366.59741,228.32295,16.070677,40.825539,179.09999,24.754864,1.6339999,-1.633,1.6339999,-1.633,0.15238678,0.19228414,0.89979565,0.5604077,0.039444704,0.10020433,0.4395923,0.060759619,366.59741,228.32295,16.070677,40.825539,179.09999,24.754864,0.15238678,0.19228414,21.82526,8.7412529,3.8655953,18.08737,7.1947074,3.1662633,4.3377776,73.554962,40.043037,12.108232,1,0,0,0,28,13.566921,0,0,0,361.77103,2.503756,0,6.1587081,0,0,63.533829,34.061146,20.82876,3.185575,0,105.85911,150.94725,66.652031,11.945,34.862103,0,17.643185,46.900948,0,256.80634,0,88.855103,26.299999,0.66556931,407.42294,604.86261,7.2880001,4.241457,-203.52875,-1803.5004,-34.675011,-8.8943796,8.8943796,-0.21515,92.966057,19.694231,-0.016324114,53.44632,0.012089749,-6.4132566,0.36649925,9.6585293,0.093954898,9.7883844,53.462646,4.2651973,-203.97479,-1781.6403,5.9456701,-8.8696899,8.8696899,-0.30978,0.7024985,11408.325,5.3233609,3.8581574,-192.03076,-1778.3428,-29.00762,-9.0376701,9.0376701,-0.29243001,702.68036,471.27512,231.40524,620.97986,81.7005,770.06354,377.88477,239.86989,392.1788,0.67068207,0.32931793,0.88373023,0.11626979,1.0958945,0.53777617,451.28568,0.94481081,0.075904138,4.7371888,1.5679864,1.3051291,426.09375
mol2538,O=C1N(N=C(C1=CC1C(=O)N(N=C1C(=O)OCC)c1ccccc1)C(=O)OCC)c1ccccc1,179.5,14,0.5,1,7,3.5534377,10.016388,3554,58,12,57,94.761055,1.6624746,22,11,0.18333334,12,60,7,12,0.2,41,0,19.080761,14.842417,10.978676,7.4349394,0,474.47299,35,0,0,25,0,0,0,4,6,0,0,38,24.949018,16.965891,16.955927,9.8637037,0,0.33549348,6.2479277,182,1.5448371,3.0243998,-3.0243998,0.1040672,0.10274496,25.592316,113.7564,6.6995511,6.6995511,0,25.899061,29.416998,86.514969,85.784325,0,18.842079,0,54.267685,5.0075121,0.75006294,0.54618812,0.1292862,0.24993706,0.45381188,0.12065086,343.88919,250.41658,59.275196,114.59126,208.06389,55.316059,3.0250001,-3.026,3.0250001,-3.026,0.10413224,0.10277594,0.75006294,0.54618812,0.1292862,0.24993706,0.45381188,0.12065086,343.88919,250.41658,59.275196,114.59126,208.06389,55.316059,0.10413224,0.10277594,28.01939,13.181203,6.3579254,20.056784,9.3355436,4.46837,5.3497424,67.881447,35.674553,12.69663,6,0,0,0,17,73.109764,0,0,0,281.24435,87.12178,0,2.4607999,6.0035834,31.52199,117.44864,41.852516,4.4107962,36.511589,0,194.07503,0,72.165527,12.7565,117.44864,33.326015,10.41438,3.185575,5.513495,194.07503,73.374504,66.652031,117.94,0.78185838,458.48047,606.85284,3.2690001,1.98397,-270.95801,-2280.3135,-24.210791,-9.02495,9.02495,-1.5562201,96.468246,42.355267,-0.43667844,49.577797,0.064219058,-2.8168304,-0.66191846,5.6958308,0.6726318,-0.56294864,50.014473,1.9215968,-271.69766,-2264.0403,-81.231171,-8.9687204,8.9687204,-1.55547,0.38325879,9816.1426,4.5484629,1.8476679,-247.52696,-2239.1514,-73.595909,-9.0501099,9.0501099,-1.67871,751.87408,427.90891,323.96518,627.11859,124.75552,1294.4244,980.31866,103.94372,314.1058,0.56912309,0.43087691,0.8340739,0.16592607,1.7215973,1.3038335,484.4422,1.0972456,0.1644565,4.2005615,2.2896821,1.7034637,432.42188
mol2539,Brc1cc(Br)c(NN=C(C#N)c2sc3ccccc3[nH0]2)c(Br)c1,179.5,12,0.5,1,6,3.3667099,8.7437592,1259,35,15,30,56.196987,1.8732328,7,4,0.125,16,32,1,5,0.15625,14,1,16.922371,7.9641018,9.520771,3.9820509,0,515.02698,23,0,3,15,0,0,0,4,0,0,1,25,16.396976,9.5685492,11.079719,5.6910715,0,0.45137304,5.643856,120,1.5199481,1.2892444,-1.2892444,0.14571808,0.19914286,6.7566237,47.66703,20.299505,35.079182,0,0,0,128.19901,80.389565,0,31.038883,0,5.6825762,0,0.98399782,0.69079548,0.016002191,0.016002191,0.30920449,0,349.42981,245.31003,5.6825762,5.6825762,109.80235,0,1.289,-1.291,1.289,-1.291,0.1458495,0.19907048,0.98399782,0.69079548,0.016002191,0.016002191,0.30920449,0,349.42981,245.31003,5.6825762,5.6825762,109.80235,0,0.1458495,0.19907048,17.811199,7.9200001,4.1587901,17.926907,7.9738698,4.1880369,6.2150788,47.517551,16.44245,10.282996,3,0,0,1,15,32.846104,0,0,9.4210396,276.72687,28.774267,0,6.1434841,0,37.430504,0,47.661102,0.92957383,16.663008,0,117.91434,0,171.89671,10.71067,0,64.507896,0,17.531321,32.700218,105.85911,2.7567475,169.13997,61.07,1.1497148,355.11237,447.96063,5.9770002,5.4048481,-177.58055,-1079.0093,187.53818,-9.0411901,9.0411901,-1.43633,67.172478,17.402191,3.0622191,40.435661,0.028515175,-4.0443387,-0.43397608,4.1421924,0.47739932,5.5978951,37.37344,5.0299268,-178.36826,-1081.255,157.35312,-9.2860298,9.2860298,-1.50615,0.98277688,9418.0664,4.2762775,5.5536695,-163.7469,-1054.209,191.80463,-9.0861998,9.0861998,-1.65704,601.8714,200.03252,401.8389,591.33258,10.53884,257.84192,518.77405,201.8064,260.93213,0.33235091,0.66764909,0.98248988,0.01751012,0.42840031,0.86193496,360.56143,1.5260059,0.0095713763,4.0930352,1.8039993,0.4004356,337.5
mol2541,Brc1ccc(cc1)c1oc(cc1)C=C1N=C(OC1=O)c1ccccc1,179.5,15,0.46666667,0.875,8,3.6219461,8.9567041,1683,35,17,37,58.536774,1.582075,12,3,0.075000003,17,40,3,4,0.1,20,0,14.564123,10.928204,8.4198999,5.9700847,0,394.224,25,0,1,20,0,0,0,1,3,0,0,28,17.225405,13.104083,12.186673,8.5824833,0,0.43513325,5.8073549,134,1.2409991,1.7431371,-1.7431371,0.18283877,0.26123101,18.924191,51.184631,23.61659,12.949531,0,0,14.708499,49.019615,129.40918,0,0,5.6825762,16.070677,2.503756,0.87976176,0.62543982,0.074851312,0.12023821,0.37456021,0.045386903,285.10373,202.68581,24.25701,38.965508,121.38345,14.708499,1.744,-1.743,1.744,-1.743,0.18291284,0.26104417,0.87976176,0.62543982,0.074851312,0.12023821,0.37456021,0.045386903,285.10373,202.68581,24.25701,38.965508,121.38345,14.708499,0.18291284,0.26104417,18.367348,8.3471403,4.4659748,13.577457,6.0865912,3.2232168,3.3056173,49.757515,20.518484,9.9146767,2,0,0,0,16,19.249496,0,0,0,239.99608,56.282131,0,5.1269002,0,12.560065,34.862103,0,8.6343956,29.049623,0,205.76453,17.643185,45.954094,9.9616003,44.36945,16.78553,0,11.391144,11.689501,194.07503,30.203249,45.954094,51.799999,0.8669579,324.06924,454.72104,5.2979999,2.0898631,-183.99947,-1167.9601,48.003799,-8.6454096,8.6454096,-1.55392,59.795673,17.262959,-2.1284473,36.172745,0.036057834,-2.5433884,-0.5100345,3.3350554,0.17613053,3.4988923,38.301189,2.3739765,-184.06854,-1164.3649,3.1242599,-8.6554098,8.6554098,-1.42466,0.44093162,12571.232,5.6469951,1.8424315,-171.19276,-1146.6215,22.530319,-8.7689199,8.7689199,-1.53889,613.30164,294.7027,318.59894,549.89825,63.403351,513.96149,555.31793,23.896246,41.356453,0.48051837,0.51948166,0.89661962,0.10338037,0.83802402,0.90545648,358.91037,1.2088704,0.013084117,5.1447711,1.5061638,0.58848888,326.10938
mol2546,[S+2]([O-])([O-])(OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC21C)c1ccc(C)cc1,179.5,16,0.5,1,8,3.6225393,9.6029263,2624,62,6,67,90.099243,1.3447648,36,6,0.084507041,6,71,1,6,0.084507041,64,0,19.917852,17.060114,13.558637,11.006437,0,444.63599,31,0,0,26,0,0,0,0,4,0,1,35,22.018297,17.81119,14.632631,12.004804,0,0.37643659,6.129283,182,1.2998765,1.8299198,-1.8299198,0.16253857,0.16252109,183.30972,17.061544,19.971302,0,0,4.1846013,0,106.37522,37.495354,0,0,32.016521,18.512018,0,0.86939675,0.46404135,0.1206144,0.13060327,0.53595865,0.0099888723,364.21313,194.39911,50.528542,54.713142,224.52716,4.1846013,1.834,-1.826,1.834,-1.826,0.16194111,0.1626506,0.86939675,0.46404135,0.1206144,0.13060327,0.53595865,0.0099888723,364.21313,194.39911,50.528542,54.713142,224.52716,4.1846013,0.16194111,0.1626506,22.775511,8.0452805,3.7686269,21.493565,7.5773048,3.5442421,5.2536545,75.872551,48.705452,12.317411,4,0,0,0,25,50.528542,0,0,0,317.4216,19.971302,0,5.6807199,0,53.859299,47.459427,0,20.82876,1.5507339,0,70.572739,169.81564,99.978043,11.99718,80.579315,0,19.193918,9.6542244,0,240.38838,5.6876111,108.5612,60.439999,0.7263571,418.92627,612.1452,5.6020002,5.6305108,-229.87822,-2098.1179,-145.35275,-8.6473703,8.6473703,-0.98289001,436.73126,230.24942,-5.0952687,109.69806,0.36330751,-7.119431,1.0543106,75.951469,0.54445946,20.054579,114.66535,5.8644848,-231.76627,-2044.4338,38.58292,-9.2686501,9.2686501,-1.9338599,1.5034789,10946.844,4.961833,4.673398,-216.69662,-2062.2341,-146.30505,-8.6956301,8.6956301,-0.79808003,699.99481,497.67288,202.32195,606.27765,93.717186,912.73206,369.43985,295.35095,543.29224,0.71096653,0.28903347,0.8661173,0.13388269,1.3039126,0.52777511,460.74017,1.00664,0.093141496,4.6927366,1.6641191,1.4321806,441.70312
mol2548,ClC=CSc1ccc2C(=O)c3ccccc3C(=O)c2c1N,180,11,0.45454547,0.83333331,6,3.0715256,8.501482,862,39,12,31,54.360806,1.7535744,10,3,0.090909094,12,33,3,4,0.12121212,18,0,12.371287,8.6188021,7.4924235,4.8213673,0,315.78,21,0,0,16,1,0,0,1,2,0,1,23,14.982763,10.275657,10.147066,6.7996597,0,0.48250595,5.523562,112,1.7716948,1.3902788,-1.3902788,0.14100005,0.21634047,32.075882,36.331627,17.238026,16.917038,0,0,0,38.740772,98.362183,0,0,0,27.133842,6.6511192,0.87644947,0.62493181,0.12355056,0.12355056,0.37506816,0,239.66553,170.88791,33.784962,33.784962,102.56258,0,1.39,-1.391,1.39,-1.391,0.1410072,0.21639109,0.87644947,0.62493181,0.12355056,0.12355056,0.37506816,0,239.66553,170.88791,33.784962,33.784962,102.56258,0,0.1410072,0.21639109,15.879017,6.6299357,2.8125,12.688313,5.2340832,2.1998119,3.1624613,42.611931,14.88807,8.561821,2,0,0,1,15,27.133842,0,0,17.742489,193.11655,23.61659,0,3.6183,32.897186,11.375222,0,0,60.466732,1.5507339,0,139.82567,0,74.124931,8.5012398,47.724434,0,1.5507339,12.7423,2.7567475,172.72285,11.375222,71.368187,60.16,0.83732271,273.4505,377.13055,3.2379999,1.8110321,-156.1429,-966.95721,3.8262601,-8.61689,8.61689,-1.55286,73.263344,9.5551214,-0.55068421,48.472214,0.0027750991,-1.1747589,1.5603379,3.5228708,0.82519543,10.150025,49.0229,2.3630672,-156.97255,-959.02698,-0.34559,-9.3744802,9.3744802,-1.40336,0.22910246,4912.0459,3.9440181,1.8689171,-143.11986,-944.13123,6.6753502,-8.8827696,8.8827696,-1.61306,506.21469,240.08896,266.12573,455.64761,50.567085,333.72363,370.18091,26.036789,36.45726,0.47428286,0.52571714,0.90010744,0.099892572,0.65925318,0.73127252,296.33701,1.1732218,0.041268673,3.5756042,1.6412166,0.72637296,269.15625
mol2549,O=C1NC(C)=C(C(=O)OCC)C(N1)c1ccccc1,180,9,0.44444445,0.80000001,5,2.8830462,8.2363415,666,29,6,35,55.467049,1.5847728,16,6,0.16666667,6,36,3,6,0.16666667,27,0,10.895953,8.6712084,6.1348634,4.1951408,0,260.293,19,0,0,14,0,0,0,2,3,0,0,20,13.828063,9.7067423,9.130229,5.4342871,0,0.5023343,5.321928,94,2.0955958,1.8394763,-1.8394763,0.17450577,0.1777667,32.291866,54.428883,0,17.238026,0,14.708499,17.440542,39.703896,61.274521,0,0,13.566921,13.566921,2.7775381,0.76756191,0.49022833,0.11202864,0.23243812,0.50977165,0.12040947,204.93719,130.8898,29.911381,62.060421,136.10782,32.14904,1.84,-1.8380001,1.84,-1.8380001,0.17445652,0.17791077,0.76756191,0.49022833,0.11202864,0.23243812,0.50977165,0.12040947,204.93719,130.8898,29.911381,62.060421,136.10782,32.14904,0.17445652,0.17791077,15.39,7.1358023,3.7616327,11.615993,5.2946615,2.7539504,3.2369869,39.914688,22.643312,7.2060528,2,0,0,2,11,27.133842,0,0,11.365152,171.03447,41.352348,0,1.9730999,36.0215,12.57542,34.862103,20.926258,3.185575,5.9423227,0,88.215919,3.9819686,90.514244,7.0294399,58.724319,0,36.0215,13.109866,0,88.215919,33.501678,66.652031,67.43,0.74348426,266.99762,350.09888,1.724,2.2956986,-146.90884,-960.23468,-80.236259,-9.26863,9.26863,-0.12556,37.981674,7.5246964,-6.3139954,26.062233,0.0037597097,-3.7147336,0.33630344,2.6573648,0.72494245,1.3973157,32.376228,2.281661,-147.32103,-952.64789,-83.54174,-9.4872303,9.4872303,-0.21414,0.51050133,2437.4202,3.0600884,2.3167982,-134.90785,-940.10883,-90.852547,-9.0913801,9.0913801,-0.24871001,485.01733,312.21866,172.79866,406.54736,78.469971,574.48236,317.60394,139.42001,256.87842,0.64372683,0.35627317,0.83821201,0.16178797,1.1844574,0.6548301,287.36536,1.028318,0.21480066,2.440485,2.2377362,1.1310816,253.125
mol2551,ON=Cc1c[nH0]ccc1C,180,6,0.5,1,3,2.3375406,6.3134742,121,11,6,18,29.407166,1.6337314,8,3,0.16666667,6,18,1,4,0.22222222,11,0,5.651042,4.309401,2.9239554,1.9493587,0,136.15399,10,0,0,7,0,0,0,2,1,0,0,10,7.3973413,4.9831276,4.842535,2.6354284,0,0.72192812,4.321928,44,2.3014977,0.78978604,-0.78978604,0.31225279,0.33671284,48.496529,33.807461,0,0,10.324173,0,0,33.211121,0,10.885262,0,0,16.848719,0,0.82306236,0.3968471,0.10971128,0.17693765,0.60315293,0.067226365,126.40037,60.945103,16.848719,27.172892,92.628159,10.324173,0.79100001,-0.79000002,0.79100001,-0.79000002,0.31226295,0.33670887,0.82306236,0.3968471,0.10971128,0.17693765,0.60315293,0.067226365,126.40037,60.945103,16.848719,27.172892,92.628159,10.324173,0.31226295,0.33670887,8.1000004,4,2.2857144,5.5139828,2.5902436,1.420032,1.4282558,20.656343,10.065656,3.9395804,3,0,0,1,7,16.567839,0,0,0,110.53254,0,16.965525,1.19812,0,16.78553,42.818459,0,6.37115,19.399862,0,52.071899,0,33.326015,3.9196801,0,36.18539,25.604103,6.37115,0,52.071899,0,50.540371,45.48,0.73399663,153.57326,185.49675,1.142,2.0248656,-75.405281,-338.3331,28.49572,-9.4548903,9.4548903,-0.46417999,26.311989,3.3191469,0.62856901,21.032656,7.5119693e-05,-3.030381,0.74187136,1.3284538,0.022584843,-0.11021309,20.404087,1.6904715,-75.594795,-337.59592,18.994221,-9.4156599,9.4156599,-0.59214997,0.24164118,749.35675,2.3460059,1.817446,-68.026878,-326.49643,31.241541,-9.6423502,9.6423502,-0.65952998,320.47137,227.00755,93.463821,242.1942,78.277176,179.56297,73.836418,133.54373,105.72655,0.70835519,0.29164484,0.75574362,0.24425638,0.56030893,0.23039941,162.85004,0.9720946,0.019857366,2.124263,1.5383508,0.29934299,140.0625
mol2555,O=C(Oc1cccc(N=Nc2cccc(OC(=O)c3ccccc3)c2)c1)c1ccccc1,180,19,0.47368422,0.89999998,10,4.0090466,9.6705303,3594,45,24,50,74.922729,1.4984546,18,8,0.1509434,24,53,3,9,0.16981132,26,0,16.919725,14.392304,9.8360605,7.9641018,0,422.44,32,0,0,26,0,0,0,2,4,0,0,35,22.175152,17.346724,15.669836,11.565646,0,0.3597711,6.129283,162,1.1504111,2.1797228,-2.1797228,0.13706741,0.12564954,4.4170794,107.09309,0,0,0,29.416998,0,122.54904,98.03923,18.842079,0,0,32.141354,0,0.8507672,0.65835744,0.077918649,0.14923277,0.34164256,0.071314134,350.94052,271.57172,32.141354,61.558353,140.92717,29.416998,2.1860001,-2.1800001,2.1860001,-2.1800001,0.1367795,0.12568808,0.8507672,0.65835744,0.077918649,0.14923277,0.34164256,0.071314134,350.94052,271.57172,32.141354,61.558353,140.92717,29.416998,0.1367795,0.12568808,25.103674,13.185255,8.0332413,16.553335,8.566864,5.1651945,4.4315677,63.170273,26.745726,12.283483,4,0,0,0,20,45.975922,0,0,0,288.96997,64.740654,0,6.5404,21.999775,15.490929,0,0,54.095581,33.326015,0,317.57733,0,16.000351,11.9861,47.724434,55.32579,0,16.858006,5.513495,317.57733,15.490929,0,77.32,0.74070197,412.49887,570.32379,7.1760001,3.2617948,-228.44746,-1644.1477,20.56365,-9.1599998,9.1599998,-0.77449,109.08882,16.095701,-2.4083416,73.476761,0.078918062,-2.3800259,1.3755928,6.2355127,1.3380829,11.826334,75.885101,3.3875995,-228.86575,-1631.5493,-8.7407303,-9.0732298,9.0732298,-0.91463,0.32903481,16741.271,6.2952318,3.3452291,-210.45486,-1613.7314,3.36886,-9.2426996,9.2426996,-0.83936,756.27655,399.71143,356.56516,692.88507,63.391487,873.76917,777.31201,43.146275,96.457153,0.52852547,0.47147453,0.91617948,0.083820507,1.1553566,1.0278145,448.08163,1.0376573,0.045246623,6.4580402,1.4740565,1.3737061,407.10938
mol2557,Clc1ccccc1N1C(=O)C2ON=C(C(=O)c3sccc3)C2C1=O,180,11,0.45454547,0.83333331,6,3.2111988,8.8921061,1251,41,11,33,63.93568,1.9374449,9,3,0.083333336,11,36,4,3,0.083333336,21,0,13.582211,8.6961527,8.2935524,4.4820509,0,360.77701,24,0,0,16,1,0,0,2,4,0,1,27,16.84457,10.1459,11.592224,6.0580783,0,0.44886449,5.7548876,134,1.5170234,1.9948075,-1.9948075,0.13388652,0.14349641,8.5307722,41.077,6.6995511,33.124065,12.949531,12.949531,0,28.694408,78.601562,25.116228,0,5.9023595,40.700764,0,0.75368363,0.60818034,0.15832782,0.24631637,0.39181963,0.087988563,221.84358,179.01532,46.603123,72.502182,115.33045,25.899061,1.9960001,-1.994,1.9960001,-1.994,0.13376753,0.14343029,0.75368363,0.60818034,0.15832782,0.24631637,0.39181963,0.087988563,221.84358,179.01532,46.603123,72.502182,115.33045,25.899061,0.13376753,0.14343029,17.415638,6.9575,2.9198506,13.889638,5.490644,2.2868061,3.1776273,44.649136,19.308863,8.9804211,4,0,0,0,13,51.586025,0,0,0,181.3495,53.659042,0,2.5548999,3.1243138,18.961926,65.411842,0,29.631414,19.399862,0,125.17572,0,73.183083,8.87325,82.805412,19.399862,7.53511,7.8270507,6.2573543,121.67512,18.961926,70.426331,76.040001,0.90549326,294.34576,398.43146,2.188,3.9498844,-192.09224,-1249.8606,53.992199,-9.6203604,9.6203604,-1.01589,85.652779,38.332993,-4.0355797,22.564568,0.86221915,-5.0270314,-0.83161265,4.1084933,0.26916406,20.616121,26.600147,4.7378759,-193.15199,-1241.6351,-3.03879,-9.8745403,9.8745403,-1.06849,0.63250273,5125.7612,3.7692919,3.7988036,-174.80011,-1219.5917,17.4055,-9.4243402,9.4243402,-1.3000799,534.62701,227.47025,307.1568,418.93155,115.6955,454.03061,612.47064,79.686539,158.44002,0.42547464,0.57452536,0.78359586,0.21640411,0.8492474,1.1456035,316.16434,1.2358022,0.091682732,3.7891593,1.5090783,1.1473255,291.9375
mol2558,O=C(Nc1ccc(cc1)C=Cc1ccccc1NC(=O)C)C,180,13,0.46153846,0.85714287,7,3.5298951,8.5869541,1237,28,12,40,58.759823,1.4689956,18,8,0.19512194,12,41,3,9,0.21951219,26,0,12.589999,10.773502,6.9676495,5.559401,0,294.354,22,0,0,18,0,0,0,2,2,0,0,23,15.949383,12.53517,10.541714,7.7540202,0,0.4530769,5.523562,106,1.6912892,1.7231677,-1.7231677,0.12891874,0.18939827,76.486771,42.653858,0,17.238026,25.899061,0,0,41.181789,85.784325,0,0,0,27.133842,0.27378201,0.83165503,0.48751944,0.08655455,0.16834499,0.51248056,0.08179044,263.34479,154.37375,27.407623,53.306686,162.27773,25.899061,1.721,-1.725,1.721,-1.725,0.12899478,0.18898551,0.83165503,0.48751944,0.08655455,0.16834499,0.51248056,0.08179044,263.34479,154.37375,27.407623,53.306686,162.27773,25.899061,0.12899478,0.18898551,18.340265,9.333333,6.5743942,12.777575,6.3802977,4.4326601,3.7056696,47.486275,22.913727,8.7959185,2,0,0,2,14,27.133842,0,0,11.365152,221.31892,39.298164,0,3.7737999,0,46.53907,47.724434,0,6.37115,0,0,141.14548,35.286369,72.165527,9.0419397,47.724434,0,0,6.37115,41.534996,141.14548,45.803936,66.652031,58.200001,0.70176339,316.65146,419.44907,3.0899999,5.7198787,-156.38663,-1026.6609,-11.89151,-8.6312904,8.6312904,-0.1971,64.829399,7.4605455,-6.0707526,40.714157,0.01558072,-3.326771,0.93885881,3.6754377,0.44184509,12.024823,46.784908,4.9039059,-156.69437,-1019.2823,-5.80129,-8.5745497,8.5745497,-0.25211,0.74843776,5891.2085,4.4737039,5.3261719,-144.02556,-1005.0157,-21.36297,-8.62745,8.62745,-0.32765999,576.76837,379.48242,197.28596,493.02701,83.741386,653.08923,340.3183,182.19644,312.77094,0.65794593,0.34205407,0.85480934,0.14519067,1.1323249,0.59004325,337.16943,0.98133332,0.033570949,4.2898068,1.8808093,0.78599459,299.95312
mol2561,O=CC=1C(=O)Oc2ccccc2C=1NCC,180.5,7,0.42857143,0.75,4,2.6064134,7.7397246,401,26,6,27,42.553776,1.5760658,11,4,0.14285715,6,28,3,4,0.14285715,19,0,8.8186026,7.0938582,5.0247602,3.5731323,1,217.224,16,0,0,12,0,0,0,1,3,0,0,17,11.543606,8.1293917,7.7743869,4.7651849,0,0.56510133,5.0874629,80,2.1260316,1.3700854,-1.3700854,0.22147569,0.21564098,30.235022,25.520063,15.092938,18.504883,0,0,14.708499,25.447229,55.51239,0,0,0,29.774488,0,0.79290539,0.51553267,0.13861783,0.20709458,0.48446733,0.068476751,170.31253,110.73411,29.774488,44.482986,104.06141,14.708499,1.368,-1.369,1.368,-1.369,0.22149123,0.21548575,0.79290539,0.51553267,0.13861783,0.20709458,0.48446733,0.068476751,170.31253,110.73411,29.774488,44.482986,104.06141,14.708499,0.22149123,0.21548575,12.456747,5.5576558,2.4882812,8.5422869,3.705071,1.6238188,1.9781111,31.960724,16.517277,5.9808917,2,0,0,1,9,27.133842,0,0,5.6825762,139.41748,32.370327,0,1.1251,29.010639,7.7454643,67.869652,18.439579,3.185575,3.185575,0,73.329483,0,38.569443,5.8737702,47.724434,10.999887,18.01075,11.614578,2.7567475,70.572739,26.185041,53.471233,55.400002,0.76231414,214.79552,284.9534,1.98,8.1408005,-123.79719,-703.98395,-58.949371,-9.5255299,9.5255299,-1.3192199,59.040585,15.853408,0.46906269,32.038254,0.11105621,-5.6104307,0.81676114,2.1782629,0.45252058,8.0428429,31.569193,6.745687,-124.13092,-699.91718,-68.277451,-9.4005604,9.4005604,-1.1863,1.206679,1750.7837,2.8389802,7.245049,-114.21296,-688.99866,-73.536667,-9.51863,9.51863,-1.42611,411.47156,249.26358,162.20799,318.97565,92.495911,340.99258,222.06273,87.055595,118.92985,0.60578567,0.39421433,0.77520704,0.22479296,0.82871479,0.53967941,232.51779,1.0840027,0.060957626,2.5006294,1.8755659,0.61739534,200.39062
mol2568,O=C(O)C1CCC(OC1(C)C)(C)C(O)C1CCCCC1,180.5,10,0.5,1,5,3.0463164,8.3585024,774,34,0,48,61.472263,1.2806721,28,8,0.1632653,0,49,1,8,0.1632653,48,0,12.892722,11.181798,7.8718352,6.777657,0,284.396,20,0,0,16,0,0,0,0,4,0,0,21,14.966255,11.259149,9.2614727,6.8223152,0,0.48464775,5.3923173,106,2.0726662,1.7757018,-1.7757018,0.1494928,0.21888709,106.63465,9.1703148,0,0,20.648346,14.708499,0,91.048286,26.103939,0,0,0,13.566921,18.038837,0.77673161,0.49599254,0.1053807,0.22326836,0.50400746,0.11788767,232.95718,148.75798,31.605757,66.962601,151.1618,35.356846,1.779,-1.776,1.779,-1.776,0.14896008,0.21903153,0.77673161,0.49599254,0.1053807,0.22326836,0.50400746,0.11788767,232.95718,148.75798,31.605757,66.962601,151.1618,35.356846,0.14896008,0.21903153,16.371881,6.0117188,3.4425001,15.621073,5.7212138,3.2699645,4.468575,50.038204,33.483795,7.7010107,4,0,0,3,15,2.503756,0,0,0,211.76041,14.708499,40.700764,2.9761,25.385227,7.7454643,41.330753,25.385227,8.8215923,0,0,0,132.07884,99.978043,7.6510601,34.862103,25.385227,34.206818,6.4686494,0,132.07884,7.7454643,99.978043,66.760002,0.70073229,299.9198,405.85541,3.1589999,4.5604343,-161.23541,-1240.972,-218.56715,-10.33091,10.33091,1.0451699,66.905449,18.104465,-1.4155835,32.418819,0.00089823559,-1.3581344,0.98183042,6.7814503,0.29201183,8.6179829,33.834404,3.648438,-161.85521,-1212.9312,-172.07803,-10.67953,10.67953,0.88541001,0.68143612,3039.071,3.2689531,4.2780938,-151.95248,-1220.4539,-204.27168,-10.64624,10.64624,1.01841,497.08032,363.39972,133.68062,392.16891,104.91142,646.4881,237.41676,229.71912,409.07135,0.73106837,0.2689316,0.78894472,0.21105526,1.3005707,0.47762254,320.74918,0.97557718,0.24718778,2.8473542,1.5283335,1.415647,291.51562
mol2573,O=C1NC(C)=C(C(=O)N(CC)CC)C(N1)c1ccccc1,181,9,0.44444445,0.80000001,5,2.9492638,8.5353251,864,34,6,42,63.48378,1.5115185,21,8,0.18604651,6,43,3,8,0.18604651,34,0,12.642025,10.378315,7.2052331,4.9022474,0,287.36301,21,0,0,16,0,0,0,3,2,0,0,22,15.405413,11.413849,10.078918,6.1413937,0,0.46827638,5.4594316,104,2.1576936,1.92863,-1.92863,0.16643877,0.17574766,88.534218,30.946815,0,17.238026,0,12.949531,17.440542,58.451572,61.274521,0,0,13.566921,13.566921,0.27378201,0.81607318,0.4682166,0.087217972,0.18392685,0.5317834,0.096708879,256.44516,147.13371,27.407623,57.797699,167.10913,30.390074,1.934,-1.927,1.934,-1.927,0.16597725,0.17592113,0.81607318,0.4682166,0.087217972,0.18392685,0.5317834,0.096708879,256.44516,147.13371,27.407623,57.797699,167.10913,30.390074,0.16597725,0.17592113,17.355371,8.0222225,4.0500002,13.483584,6.1479397,3.071279,3.9474411,47.066654,28.173347,8.2538671,2,0,0,2,13,27.133842,0,0,11.365152,218.98346,37.089626,0,2.2783999,36.0215,13.213054,23.862217,36.879158,3.185575,5.9423227,0,88.215919,3.9819686,123.84026,8.1589403,47.724434,3.1243138,36.0215,13.109866,0,88.215919,46.967896,99.978043,61.439999,0.70744437,314.24286,406.19873,1.62,4.4525681,-156.06442,-1161.6365,-27.35886,-9.1250496,9.1250496,0.10448,43.286594,9.2986765,-5.7207136,30.068319,0.098998636,-2.7885966,0.6227119,3.7346325,0.6871686,-0.53674525,35.789032,3.8093078,-156.48924,-1150.5208,-31.85524,-9.4372301,9.4372301,-0.093390003,0.6012274,2695.5432,3.0627232,4.2910304,-142.83997,-1137.1965,-53.957371,-8.9996405,8.9996405,-0.11114,488.58261,329.25702,159.32559,412.98233,75.600273,636.78308,307.02042,169.93143,329.76266,0.67390245,0.32609755,0.84526616,0.15473385,1.3033273,0.62838995,327.8446,0.98861647,0.33144698,2.2878029,2.1125588,1.3171209,290.67188
mol2575,ClC(c1ccccc1)C(Cl)c1cc(C=Cc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-],181,14,0.5,1,7,3.5230989,9.5506401,2460,48,18,46,79.976357,1.7386163,16,7,0.14583333,18,48,3,8,0.16666667,27,0,17.032812,12.237604,9.7842522,7.2974348,1,443.28598,30,0,0,22,2,0,0,2,4,0,0,32,21.672998,14.518297,14.379918,10.249149,0,0.37005648,6,152,1.6901008,2.0463912,-2.0463912,0.13909757,0.12623173,2.2085397,92.697998,0,0,0,13.399102,0,28.926888,134.80394,59.163895,0,0,67.862099,0,0.79636973,0.72859979,0.17005382,0.20363027,0.27140021,0.033576455,317.80127,290.75681,67.862099,81.2612,108.30564,13.399102,2.0450001,-2.046,2.0450001,-2.046,0.1393643,0.12609971,0.79636973,0.72859979,0.17005382,0.20363027,0.27140021,0.033576455,317.80127,290.75681,67.862099,81.2612,108.30564,13.399102,0.1393643,0.12609971,24.638672,11.743802,6.5152354,19.138529,9.037569,4.9808426,5.7655258,59.156689,20.843311,11.639913,0,0,0,0,24,0,0,0,0,306.41254,81.2612,0,7.1244001,0,14.171232,0,101.87002,12.7423,0,0,211.71822,44.738026,83.810783,11.89728,14.171232,0,101.87002,22.193954,5.513495,211.71822,35.286369,78.297287,91.639999,0.83583885,399.06247,530.34863,7.7600002,5.4464917,-237.27864,-1779.7378,90.733971,-9.63342,9.63342,-1.7819099,94.132225,10.805697,-7.6283722,53.100155,0.04686565,-5.7442269,1.6301204,7.6128573,0.75499457,20.936527,60.728527,5.8609047,-235.95445,-1759.3104,113.59727,-9.6210499,9.6210499,-2.0443101,0.96747792,7933.9077,4.2305961,5.3688698,-215.87207,-1745.3519,66.87336,-9.7852697,9.7852697,-1.8433,655.37445,255.14977,400.22467,510.93991,144.43454,521.78125,818.85968,145.07491,297.0784,0.38931906,0.61068094,0.77961522,0.22038475,0.79615748,1.2494532,426.30331,1.1675022,0.10141997,3.5146554,2.3814154,1.1192948,379.6875
mol2578,FC(F)(F)C(C(=O)Nc1ccc(OCC)cc1)C(F)(F)F,181,11,0.45454547,0.83333331,6,3.2792878,8.4750023,984,30,6,32,61.416927,1.919279,11,8,0.25,6,32,1,8,0.25,25,0,10.678142,7.0938582,5.725316,3.3944993,0,315.21298,21,0,0,12,0,6,0,1,2,0,0,21,16.259148,7.8449349,9.5528784,4.2507834,0,0.45371634,5.3923173,104,2.5801935,2.1317632,-2.1317632,0.19214222,0.16182034,19.495708,53.267513,0,8.6190128,12.949531,0,18.091003,67.767296,0,0,71.451813,0,13.566921,2.6406472,0.82360202,0.58027625,0.060509991,0.17639798,0.41972375,0.11588799,220.60135,155.42668,16.207567,47.248104,112.42278,31.040535,2.131,-2.135,2.131,-2.135,0.19239794,0.1615925,0.82360202,0.58027625,0.060509991,0.17639798,0.41972375,0.11588799,220.60135,155.42668,16.207567,47.248104,112.42278,31.040535,0.19239794,0.1615925,19.047619,7.5130072,5.9504132,15.295835,5.9623551,4.6795712,4.3428187,34.500725,22.777277,6.2657948,1,0,0,1,15,13.566921,0,0,5.6825762,206.45226,30.611359,0,3.7646,10.999887,38.788567,23.862217,20.926258,4.4107962,0,0,70.572739,0,131.08687,6.1840701,23.862217,100.76057,19.929829,5.2434282,20.767498,70.572739,26.185041,33.326015,38.330002,0.97762948,267.84946,322.42581,2.8385201,5.5677705,-236.23856,-1275.5996,-358.48117,-8.7892103,8.7892103,-0.31343001,40.224476,12.168463,-11.054517,19.746742,0.01151775,-3.3422787,0.44495723,1.842448,1.05575,6.0103483,30.801258,5.6721892,-234.97513,-1261.434,-334.90021,-8.84725,8.84725,-0.49484,0.98509663,4952.3994,3.9637456,5.5901699,-216.15076,-1229.2115,-365.33151,-8.8713102,8.8713102,-0.47349,492.08789,215.17522,276.91266,458.06274,34.025143,458.53839,591.20856,61.737446,132.67015,0.4372699,0.56273007,0.93085557,0.069144443,0.93182218,1.2014288,276.72482,1.3438337,0.0288612,4.0486307,1.2303166,0.68780506,234.5625
mol2580,N(Nc1ccccc1)=C(Cc1ccccc1)C(=NNc1ccccc1)Cc1ccccc1,181,13,0.46153846,0.85714287,7,3.4735892,9.7637396,3008,42,24,58,74.945526,1.2921642,26,9,0.14754099,24,61,2,11,0.18032786,35,0,17.855646,15.961219,10.701375,9.3069477,0,418.54398,32,0,0,28,0,0,0,4,0,0,0,35,21.848879,19.020451,15.865306,13.232313,0,0.3597711,6.129283,158,1.3887982,1.9784207,-1.9784207,0.078267306,0.10019263,47.863274,98.706825,0,17.238026,0,0,0,53.436695,196.07846,0,26.592789,0,0,0,1,0.6276378,0,0,0.37236223,0,439.91608,276.10794,0,0,163.80812,0,1.982,-1.974,1.982,-1.974,0.078203835,0.10030395,1,0.6276378,0,0,0.37236223,0,439.91608,276.10794,0,0,163.80812,0,0.078203835,0.10030395,25.103674,14.411157,8.9506168,17.180351,9.7317228,5.9874277,5.2248259,71.016617,29.743382,13.189107,2,0,0,2,24,18.842079,0,0,18.842079,352.20395,26.798204,0,6.4079399,0,41.289951,0,0,6.37115,71.062828,0,352.86368,0,5.513495,13.52914,0,33.326015,0,6.37115,41.289951,390.60049,5.513495,0,48.779999,0.67359096,439.91608,621.36224,7.348,2.3853626,-206.69673,-1831.1636,185.91299,-8.4434795,8.4434795,0.18866999,106.32186,18.425701,1.8738207,66.698318,0.027031407,-2.7518368,0.011068169,6.0066218,1.0136486,15.15312,64.824501,2.5065765,-206.93568,-1818.8593,195.05388,-8.6000299,8.6000299,-0.037190001,0.27936217,7938.8267,4.355195,2.492305,-189.1972,-1796.6376,175.95522,-8.4776897,8.4776897,-0.0072300001,728.86676,423.19971,305.66708,728.86676,0,838.7818,603.38678,117.53262,235.39499,0.58062696,0.41937304,1,0,1.1508026,0.82784241,485.31064,0.95303005,0.28706393,3.5333774,2.479387,1.8931252,439.17188
mol2581,S(C)c1[nH0][nH0](c2ccc([N+](=O)[O-])cc2)c(N)c1C(=O)OCC,181,12,0.5,1,6,3.2965429,8.6200266,1081,35,11,36,68.708618,1.9085727,14,9,0.24324325,11,37,2,9,0.24324325,24,0,12.793237,8.0165081,7.5607653,3.2784741,0,322.345,22,0,0,13,0,0,0,4,4,0,1,23,16.275656,8.9996357,10.489601,4.3400998,0,0.4530769,5.523562,110,1.9860328,1.9704551,-1.9704551,0.15199381,0.15811911,50.102123,51.271194,39.31274,0,0,21.408051,0,63.981224,0,19.760618,9.4210396,0,54.14909,2.503756,0.74973249,0.48031741,0.18163212,0.25026751,0.51968259,0.068635382,233.84894,149.81572,56.652843,78.060898,162.09412,21.408051,1.967,-1.971,1.967,-1.971,0.15200813,0.15829529,0.74973249,0.48031741,0.18163212,0.25026751,0.51968259,0.068635382,233.84894,149.81572,56.652843,78.060898,162.09412,21.408051,0.15200813,0.15829529,18.340265,8.203125,4.1103301,14.403587,6.3628716,3.1596189,4.1658263,42.723103,23.034899,8.1755219,2,0,0,1,10,22.987961,0,0,17.742489,172.08261,84.408585,0,2.0332999,32.897186,33.270657,10.999887,71.861267,27.047791,32.81308,0,73.329483,0,70.630226,8.2369299,41.94772,18.439579,52.056915,3.185575,7.8414154,103.46992,28.671722,97.236732,115.96,0.84958279,311.90985,379.41565,2.48,3.7217312,-180.21873,-1149.7142,17.048901,-8.49405,8.49405,-1.48699,52.066456,11.076386,-5.2428775,33.202591,0.10841618,-3.1368392,1.7860997,3.3819211,0.54926056,2.5110421,38.445469,3.6989954,-182.21149,-1142.2493,-4.2455401,-9.3567495,9.3567495,-1.41343,1.0125823,5337.3569,4.06914,3.5006378,-163.11794,-1118.401,-12.21006,-8.83535,8.83535,-1.72082,548.20697,333.47766,214.72932,425.03476,123.17223,655.95056,423.23151,118.74833,232.71904,0.60830611,0.39169389,0.77531803,0.22468199,1.1965381,0.77202868,320.70892,1.1594492,0.029901393,3.661665,2.1880422,0.63317585,278.01562
mol2584,O=C1C(C)=Cc2cc3ccccc3cc2C=C1C,181.5,8,0.375,0.60000002,5,2.8164577,8.0613413,553,33,10,32,37.210163,1.1628176,14,2,0.05882353,11,34,3,2,0.05882353,20,0,10.52705,10.118802,6.0908756,5.8867512,1,234.29799,18,0,0,17,0,0,0,0,1,0,0,20,12.698306,11.698306,8.6478672,8.0705166,0,0.53921634,5.321928,98,1.7451973,0.85167009,-0.85167009,0.21694337,0.33739296,25.592316,34.123089,0,8.458519,0,0,0,99.766205,49.019615,0,0,0,13.566921,0,0.94114816,0.70426881,0.058851849,0.058851849,0.29573119,0,216.95975,162.35275,13.566921,13.566921,68.173927,0,0.85299999,-0.84899998,0.85299999,-0.84899998,0.21688159,0.33804476,0.94114816,0.70426881,0.058851849,0.058851849,0.29573119,0,216.95975,162.35275,13.566921,13.566921,68.173927,0,0.21688159,0.33804476,13.005,5.1747918,2.5246549,8.7901516,3.4086771,1.6314193,1.6645994,40.057102,16.262897,7.3509598,1,0,0,0,16,13.566921,0,0,0,198.53609,8.458519,0,4.2291002,0,5.6876111,23.862217,0,6.37115,6.37115,0,111.00504,35.286369,66.652031,7.6257,23.862217,0,0,12.7423,5.1459289,105.85911,40.97398,66.652031,17.07,0.67448968,230.52667,347.37076,4.1230001,2.9933574,-116.57325,-744.02631,33.61763,-8.6496897,8.6496897,-0.82005,65.939056,10.568768,0.34706283,43.870174,0.48482633,-2.6094592,0.022983693,4.1889954,0.13236129,6.8033123,43.523109,3.1383317,-116.74262,-741.00793,25.382891,-8.6520205,8.6520205,-0.79653001,0.48815605,2548.1394,3.2978227,2.6319292,-109.37981,-733.33691,25.415331,-8.7638502,8.7638502,-0.81351,453.89682,240.14308,213.75374,429.13135,24.765469,204.84204,181.47693,26.389334,23.365118,0.52906972,0.47093025,0.94543809,0.054561891,0.45129651,0.39981979,261.66827,0.93971747,0.022558922,3.2635109,1.8596194,0.4901672,249.32812
mol2586,s1cccc1C=C1C(=O)OC(OC1=O)(C)C,181.5,8,0.5,1,4,2.828614,7.7004457,431,21,5,26,42.938404,1.6514771,10,3,0.11111111,5,27,3,4,0.14814815,19,0,9.6671391,6.809401,5.5769162,3.032692,0,238.263,16,0,0,11,0,0,0,0,4,0,1,17,11.759149,7.6378284,7.4779639,3.8914115,0,0.56510133,5.0874629,84,1.9423867,1.466736,-1.466736,0.20592618,0.18968849,29.857702,12.796158,2.2085397,20.869162,0,0,29.416998,49.750259,28.694408,14.230966,0,0,32.141354,0,0.72014546,0.56743878,0.14611995,0.27985451,0.43256119,0.13373457,158.4072,124.81699,32.141354,61.558353,95.14856,29.416998,1.465,-1.467,1.465,-1.467,0.20614335,0.18950239,0.72014546,0.56743878,0.14611995,0.27985451,0.43256119,0.13373457,158.4072,124.81699,32.141354,61.558353,95.14856,29.416998,0.20614335,0.18950239,12.456747,4.704,3.0297265,10.1092,3.7600734,2.3942974,2.3757083,32.135929,18.96007,6.0660362,2,0,0,0,10,27.133842,0,0,0,151.28925,34.424511,0,1.9676,0,15.490929,69.724205,0,1.3584013,3.185575,0,51.102379,17.643185,97.929718,5.8558998,69.724205,0,0,4.5439763,0,51.102379,33.134113,97.929718,52.599998,0.8413744,219.96555,283.18307,2.839,4.0086174,-131.01183,-735.89679,-111.29348,-9.7154903,9.7154903,-1.4329799,39.851166,15.467897,-5.0882888,13.660912,0.045384273,-1.7231934,-0.076292254,0.81976974,0.362077,9.9334955,18.749201,4.2041464,-132.88226,-731.35455,-114.65787,-9.8447704,9.8447704,-1.4133199,0.41215244,2136.9165,2.9947836,3.8872225,-122.17412,-719.09686,-115.45698,-9.9407301,9.9407301,-1.58752,419.51358,247.53957,171.97401,320.17999,99.333572,362.64548,252.28587,75.565559,110.35959,0.59006327,0.4099367,0.76321727,0.23678274,0.86444277,0.60137713,235.87454,1.1409526,0.087354369,3.0050092,1.257207,0.88815367,208.82812
mol2588,S(Cc1ccc([N+](=O)[O-])cc1)C(N)[N+].O=C([O-])C(=O)C1(C)CCC(C(=O)O)C1(C)C,181.5,9,0.55555558,1.25,4,2.8135436,8.5114317,735,46,6,57,98.975777,1.7364171,27,13,0.22807017,6,57,4,13,0.22807017,47,0,17.938541,12.085422,10.207644,6.2640724,1,441.505,30,0,0,19,0,0,0,3,7,0,1,30,23.275656,12.991199,13.734794,7.29706,0,0.35335934,5.9068904,148,1.4094569e-08,3.4904654,-3.4904654,0.077680781,0.15520284,103.43336,21.089579,18.973885,8.458519,45.794247,38.646076,0,19.611166,100.51346,0,0,6.6511192,61.064888,36.006817,0.59116578,0.48636785,0.2253653,0.40883425,0.51363218,0.18346895,272.07996,223.84744,103.72282,188.16315,236.39566,84.440323,3.4949999,-3.49,3.4949999,-3.49,0.07753934,0.15530086,0.59116578,0.48636785,0.2253653,0.40883425,0.51363218,0.18346895,272.07996,223.84744,103.72282,188.16315,236.39566,84.440323,0.07753934,0.15530086,28.033333,11.743802,7.2592592,23.896315,9.9528475,6.1269999,7.9278789,63.257412,34.904591,11.137035,4,2,1,3,17,40.700764,27.133842,17.742489,17.742489,242.23323,78.506119,44.876331,0.1831,108.47771,21.9827,73.504951,76.320236,7.5963712,0,0,70.572739,37.736813,152.1879,10.77227,121.35561,0,113.62822,5.1038752,35.653934,125.54311,14.897083,132.19759,193.98,0.81436008,460.2431,542.1496,2.1470001,6.4019022,-254.104,-1920.2296,-172.4742,-8.9249296,8.9249296,-1.97869,70.460915,15.000881,-34.543537,31.200594,0.14815927,-55.16922,1.8168755,9.4136877,17.227224,12.880715,65.744133,8.947526,-256.34497,-1891.5647,-97.798126,-8.2174196,8.2174196,-2.1011801,1.7937243,14877.329,5.8048992,5.2260942,-233.88164,-1879.7872,-183.4722,-9.2940702,9.2940702,-2.01966,683.69623,401.72052,281.97568,414.71024,268.98596,1404.0132,984.09515,119.74483,419.91809,0.58757168,0.41242832,0.6065709,0.39342907,2.0535629,1.4393749,446.76105,1.1228867,0.053196207,5.2303147,1.4578861,1.2063357,393.1875
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mol2608,S=C1N(N=C(N1N=Cc1ccc2OCOc2c1)C(F)(F)F)CN1CCOCC1,183,14,0.5,1,7,3.5703397,9.3228331,2138,42,6,44,91.095573,2.070354,16,5,0.10638298,6,47,3,6,0.12765957,38,0,15.371493,9.552042,8.8365145,3.2767091,0,415.396,28,0,0,16,0,3,0,5,3,0,1,31,19.725405,10.457819,13.414835,4.16325,0,0.39893496,5.9541965,152,1.3434317,2.5752954,-2.5752954,0.17611569,0.1464847,43.446194,128.68309,48.301552,21.201273,11.190562,0,9.0455017,26.718348,12.254904,0,54.567986,0,0,7.5112681,0.92354435,0.27844241,0.020696722,0.076455638,0.72155762,0.05575892,335.17334,101.05251,7.5112681,27.747334,261.86816,20.236065,2.575,-2.573,2.575,-2.573,0.17631067,0.14652157,0.92354435,0.27844241,0.020696722,0.076455638,0.72155762,0.05575892,335.17334,101.05251,7.5112681,27.747334,261.86816,20.236065,0.17631067,0.14652157,21.240376,9.0133333,5.0237813,17.565851,7.3986483,4.1019602,4.6415553,51.305687,33.92831,9.5656633,5,0,0,0,15,52.730347,0,0,0,252.51987,46.281738,0,1.5892,21.999775,19.499855,28.214245,119.72654,3.185575,33.326015,0,52.929554,0,100.55923,9.7185001,10.999887,109.33403,7.7595162,13.672431,0,52.929554,122.33897,62.406387,94.220001,0.90613484,362.92068,458.42627,3.4897599,1.2123365,-256.28082,-1744.7083,-77.335922,-8.90977,8.90977,-1.10853,87.346375,31.464071,8.4696674,46.894733,0.14904884,2.6183763,0.39744413,4.3608694,0.7734381,4.0802069,38.425064,1.3345145,-257.54733,-1747.1354,-135.7413,-9.0018501,9.0018501,-1.13802,0.81012189,8517.5352,4.5282021,0.51490194,-231.48563,-1693.0969,-114.04563,-9.0093699,9.0093699,-1.49655,631.09344,422.92935,208.16408,571.90326,59.190189,1089.0431,535.6062,214.76527,553.43689,0.67015332,0.32984668,0.90621012,0.093789898,1.7256448,0.84869552,380.3092,1.2338877,0.059762068,4.4930048,1.8321683,1.0983726,336.65625
mol2611,S=C1NC=2C(=Cc3ccc(OC)cc3)CCCC=2C(N1)c1ccc(OC)cc1,183.5,16,0.5,1,8,3.6044245,9.313096,2116,46,12,52,78.341843,1.5065738,24,6,0.10909091,12,55,3,7,0.12727273,40,0,16.936064,13.894823,9.8803339,7.0045419,0,392.52298,28,0,0,23,0,0,0,2,2,0,1,31,19.509861,15.681434,13.673367,9.2323132,0,0.39893496,5.9541965,148,1.3788843,1.8281237,-1.8281237,0.073084332,0.19031107,95.453804,88.309174,48.622536,0,0,0,0,96.212616,49.019615,0,0,0,0.27378201,5.0075121,0.98620707,0.39308932,0.013792915,0.013792915,0.60691065,0,377.61777,150.51353,5.2812943,5.2812943,232.38551,0,1.826,-1.8279999,1.826,-1.8279999,0.073384449,0.19037199,0.98620707,0.39308932,0.013792915,0.013792915,0.60691065,0,377.61777,150.51353,5.2812943,5.2812943,232.38551,0,0.073384449,0.19037199,21.240376,9.8712816,5.0237813,17.19146,7.9232416,4.0085001,4.864717,63.187031,32.528969,11.526823,1,0,0,2,19,31.384512,0,0,11.365152,276.55249,41.790726,0,4.6117001,58.021278,0.28452146,0,0,6.37115,79.89563,0,141.14548,78.23037,55.678886,11.65644,0,21.999775,36.0215,29.967873,0,197.75069,17.927706,115.95976,74.610001,0.7249884,382.89905,541.41968,4.5380001,6.8823109,-196.12166,-1543.9373,25.188931,-8.5403996,8.5403996,-0.36949,82.836967,17.217056,-1.563374,60.163101,0.06507957,-6.2226462,0.74350756,5.8413591,0.48948908,-1.1931385,61.726475,5.6936226,-198.00011,-1534.3197,15.01992,-8.5894804,8.5894804,-0.44108999,0.32071769,9180.4736,4.8361526,7.5702724,-181.73795,-1516.8989,21.534639,-8.5229397,8.5229397,-0.82288998,693.36401,537.87695,155.48706,670.82471,22.539326,982.16333,284.23035,382.38992,697.93298,0.77574974,0.22425026,0.96749282,0.032507204,1.416519,0.40992945,422.60361,1.0168577,0.07612659,4.6924152,1.7467932,1.2946864,386.01562
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mol2615,O=[N+]([O-])c1ccc(cc1)C1OC(=O)c2ccccc2C1,183.89999,11,0.45454547,0.83333331,6,3.2086949,8.3257332,832,32,12,31,48.922977,1.5781606,11,2,0.060606062,12,33,2,2,0.060606062,19,0,10.483466,8.4032593,6.1819,4.9491944,0,269.25598,20,0,0,15,0,0,0,1,4,0,0,22,14.112519,9.828063,9.6478672,6.7659864,0,0.49991596,5.4594316,106,1.5649135,1.4563755,-1.4563755,0.20231405,0.2080857,43.950432,47.321438,0,0,0,21.408051,0,41.181789,36.764713,0,0,0,47.497971,2.503756,0.70323598,0.53172594,0.20779666,0.29676402,0.46827406,0.088967361,169.21837,127.94823,50.001724,71.409775,112.67992,21.408051,1.4579999,-1.457,1.4579999,-1.457,0.20233196,0.20796156,0.70323598,0.53172594,0.20779666,0.29676402,0.46827406,0.088967361,169.21837,127.94823,50.001724,71.409775,112.67992,21.408051,0.20233196,0.20796156,14.917356,6.405827,3.2766211,10.379901,4.3641539,2.1979012,2.2649744,38.042725,16.155277,7.2311945,1,0,0,0,14,13.566921,0,0,0,161.38863,57.842854,0,3.14447,0,14.83108,10.999887,50.935009,33.418941,18.868406,0,141.14548,6.4686494,2.7567475,7.15099,41.94772,0,50.935009,16.025373,2.7567475,160.01389,7.7454643,0,72.120003,0.79431814,240.62814,338.97751,3.5969999,7.8431845,-154.22752,-922.09436,-21.61405,-10.25157,10.25157,-1.23737,63.380924,11.792048,-0.82938963,45.689152,0.022589751,-4.2685804,1.1722367,4.114563,1.2867458,0.59033537,46.518539,7.9689932,-154.55408,-915.76794,-8.1411505,-10.1116,10.1116,-1.3609101,1.4450053,4072.9851,3.8893204,7.7318201,-142.23717,-902.26093,-36.855888,-10.3174,10.3174,-1.26086,469.62454,252.10793,217.51662,328.15515,141.46941,367.57336,316.92172,34.591309,50.651646,0.5368287,0.4631713,0.69876063,0.30123937,0.78269625,0.67484063,268.09903,1.115798,0.030601677,3.5798619,1.4086422,0.62623721,241.3125
mol2616,s1cccc1C1=Nc2[nH0]([nH0]c(N)c2N=Nc2ccc(cc2)C(=O)O)C(=C1)C(F)(F)F,184,14,0.5,1,7,3.6165423,9.5208025,2524,48,16,41,84.28257,2.0556724,11,7,0.15909091,16,44,4,8,0.18181819,24,0,15.64632,9.6188021,9.1721392,4.6040592,0,432.38599,30,0,0,18,0,3,0,6,2,0,1,33,21.465891,11.353006,14.236202,6.4797463,0,0.37824166,6.044394,164,1.4022881,2.7056727,-2.7056727,0.1605529,0.12103811,6.4739256,43.256805,23.937576,48.841293,10.324173,14.708499,9.0455017,65.459122,24.509808,33.073044,45.146946,5.6825762,20.21804,7.7675405,0.81099927,0.56314683,0.093928412,0.18900071,0.4368532,0.095072292,290.69852,201.85707,33.668156,67.74633,156.58777,34.078175,2.7049999,-2.704,2.7049999,-2.704,0.16044362,0.12093195,0.81099927,0.56314683,0.093928412,0.18900071,0.4368532,0.095072292,290.69852,201.85707,33.668156,67.74633,156.58777,34.078175,0.16044362,0.12093195,23.168043,9.469388,5.1679688,16.652702,6.7228389,3.637006,3.731781,51.789722,22.832277,10.329291,6,0,0,3,15,33.945694,0,0,17.742489,199.36919,63.887829,27.133842,5.178,32.897186,36.701305,0,25.385227,28.406193,50.111546,0,142.07504,0,86.327362,10.50607,23.862217,113.43147,33.144741,4.5439763,12.926083,172.21548,10.502212,31.277687,118.22,0.91433799,358.44485,472.89514,3.83376,5.533289,-259.49847,-1730.6459,-17.41515,-8.9844999,8.9844999,-1.77214,70.832008,18.44487,2.8393738,42.142509,0.04126808,-5.9041605,-0.36714879,3.9731514,1.1146328,6.5973587,39.303135,5.1124415,-260.54495,-1731.8234,-69.273712,-9.2617903,9.2617903,-1.9572001,0.51128393,10084.464,4.8293715,4.2324748,-232.73515,-1678.2751,-58.896111,-9.06007,9.06007,-1.97261,648.92566,321.62466,327.30099,533.33057,115.59509,869.99475,885.02191,5.6763277,15.027165,0.49562636,0.50437361,0.82186699,0.17813303,1.3406693,1.3638263,384.32553,1.2483739,0.036270764,4.0564203,2.5907445,0.77254057,346.35938
mol2618,Brc1ccccc1NC(=O)C(C(F)(F)F)C(F)(F)F,184,8,0.5,1,4,2.8911171,8.226347,682,28,6,25,51.857574,2.0743029,6,5,0.2,6,25,1,5,0.2,18,0,10.526748,5.3867512,5.5133739,2.6933756,0,350.056,19,0,1,10,0,6,0,1,1,0,0,19,14.844935,6.1378284,8.5317106,3.5605135,0,0.48546076,5.2479277,96,2.7550733,1.8650792,-1.8650792,0.21961625,0.17396787,2.2522078,28.026482,0,8.6190128,12.949531,0,18.091003,68.134659,24.509808,0,71.451813,0,13.566921,0.13689101,0.81938869,0.71769309,0.05531567,0.18061133,0.28230688,0.12529565,202.99399,177.80009,13.703812,44.744347,69.93824,31.040535,1.867,-1.868,1.867,-1.868,0.21960364,0.17344753,0.81938869,0.71769309,0.05531567,0.18061133,0.28230688,0.12529565,202.99399,177.80009,13.703812,44.744347,69.93824,31.040535,0.21960364,0.17344753,17.052631,6.1854935,4.7950053,15.292115,5.511415,4.2511334,4.4358521,29.894758,16.685242,5.8475666,1,0,0,1,15,13.566921,0,0,5.6825762,200.8624,19.649082,0,4.2017002,0,38.788567,23.862217,0,4.4107962,0,0,73.627838,0,138.47153,5.9095702,23.862217,89.760681,19.929829,0,23.822603,70.572739,5.2587838,45.954094,29.1,1.1992588,247.73833,291.89365,3.3375199,3.551347,-223.57414,-1133.3293,-309.83725,-9.43925,9.43925,-0.59713,34.592289,6.1724606,-9.1583157,17.511843,0.018976403,-6.4417219,0.40421361,1.8328552,1.1040461,8.6519384,26.670158,4.0356245,-221.9045,-1121.2555,-285.29294,-9.4606199,9.4606199,-0.75817001,0.66382706,3703.1523,3.2524979,3.8728993,-205.12083,-1087.8336,-314.89645,-9.4396601,9.4396601,-0.68502998,434.54999,113.28585,321.26413,406.05069,28.499296,211.50468,600.1214,207.97827,388.6167,0.26069695,0.73930305,0.93441653,0.065583467,0.48672119,1.3810182,249.13907,1.6018578,0.052190416,2.9717622,1.3936279,0.67890567,218.53125
mol2620,O=[N+]([O-])c1cccc(NN=C(C(=O)C)C(=O)C)c1,184,9,0.44444445,0.80000001,5,3.1024988,8.0325947,664,24,6,29,52.019066,1.7937609,11,7,0.24137931,6,29,4,8,0.27586207,19,0,9.8368216,6.809401,5.0155845,3.3213673,0,249.226,18,0,0,11,0,0,0,3,4,0,0,18,13.706742,7.7151785,8.4135914,4.4543605,0,0.50325835,5.1699252,84,2.3908687,1.5635275,-1.5635275,0.17439277,0.18584591,94.297028,21.089579,0,32.235603,0,6.6995511,0,12.254904,12.254904,0,13.296394,0,61.064888,0,0.73236036,0.39049718,0.24117936,0.26763964,0.60950285,0.026460269,185.42841,98.871094,61.064888,67.764442,154.32176,6.6995511,1.564,-1.564,1.564,-1.564,0.17455243,0.18606138,0.73236036,0.39049718,0.24117936,0.26763964,0.60950285,0.026460269,185.42841,98.871094,61.064888,67.764442,154.32176,6.6995511,0.17455243,0.18606138,16.055555,7.5555553,5.2674899,11.067649,5.0828075,3.4798579,3.125263,33.202724,15.857277,6.3385406,3,0,0,1,7,36.554882,0,0,9.4210396,126.07891,70.946739,0,1.5407,0,39.105816,47.724434,50.935009,0,16.663008,0,70.572739,0,72.165527,6.55161,54.810047,16.663008,50.935009,0,23.401724,70.572739,14.131969,66.652031,104.35,0.82469869,253.19286,302.20248,1.277,5.0662508,-149.92479,-833.73694,2.2711799,-9.4165401,9.4165401,-1.28056,50.263092,10.472857,-3.0753758,30.599413,0.0042505008,-4.7823248,1.0291568,2.1778672,3.1032946,5.979547,33.674789,5.2217755,-150.32516,-829.71375,10.54077,-9.5197601,9.5197601,-1.34682,1.3100731,3321.0947,3.6504295,4.8521008,-135.72804,-812.32837,-23.68819,-9.3776903,9.3776903,-1.33011,467.25873,248.75098,172.19379,329.99258,137.26611,389.04651,269.3111,76.557175,119.73543,0.5323624,0.36851916,0.706231,0.29376897,0.83261478,0.57636398,259.23145,1.1252532,0.036999777,3.3657677,1.6957568,0.64741641,221.48438
mol2622,S1CN(C[nH0]2c1[nH0][nH0]c2c1ccc([N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-],184,13,0.46153846,0.85714287,7,3.5079103,9.2111015,1884,45,17,39,75.601364,1.9384965,12,4,0.095238097,17,42,2,4,0.095238097,23,0,14.574036,9.0330153,8.8213425,3.8987174,0,384.37601,27,0,0,16,0,0,0,6,4,0,1,30,18.965891,10.53517,13.041714,5.6161566,0,0.41024774,5.9068904,146,1.3927735,2.1230211,-2.1230211,0.13610445,0.13568863,38.973251,98.791977,0,24.357187,0,13.399102,0,36.764713,44.270424,18.842079,0,0,67.862099,0,0.76326692,0.4886643,0.19769834,0.23673309,0.51133567,0.039034754,261.99963,167.73932,67.862099,81.2612,175.52151,13.399102,2.1259999,-2.122,2.1259999,-2.122,0.13593604,0.13572101,0.76326692,0.4886643,0.19769834,0.23673309,0.51133567,0.039034754,261.99963,167.73932,67.862099,81.2612,175.52151,13.399102,0.13593604,0.13572101,20.280001,8.7885342,4.3022122,15.014549,6.4257674,3.1163902,3.5733335,48.869514,23.190483,9.6313944,2,0,0,0,14,18.842079,0,0,0,203.55927,112.31794,0,3.3271999,3.1243138,49.396339,0,118.67475,0,0.69307917,0,146.65897,0,58.500534,9.8617802,14.171232,35.225109,105.68741,0,13.783738,159.15622,16.804737,32.21954,125.59,0.87786561,343.26083,437.85287,4.1869998,9.6648779,-213.39284,-1505.032,177.7336,-8.7492599,8.7492599,-1.51443,93.986397,15.921028,-0.22307587,46.16684,0.45700812,-12.947531,1.3689554,4.3864155,0.78625971,25.686152,46.389915,9.6724949,-215.34077,-1499.0343,159.93706,-9.5036602,9.5036602,-1.6647201,1.4892184,6757.0078,4.1927509,10.329277,-191.07167,-1460.4038,118.16216,-9.2149401,9.2149401,-1.63416,570.15771,274.23975,295.91797,418.45355,151.70418,583.03369,627.93793,21.678232,44.904247,0.48098928,0.51901072,0.73392594,0.26607406,1.0225831,1.1013408,352.36322,1.2067728,0.10995829,3.5286911,1.9171369,1.1701125,318.51562
mol2624,Clc1ccc(cc1)c1[nH0]c(sc1)C(C#N)=Cc1ccc(F)cc1,184,14,0.5,1,7,3.4945061,8.7266779,1317,32,17,33,56.187077,1.7026386,10,4,0.11428571,17,35,1,5,0.14285715,16,1,13.404532,9.7735023,8.0049887,5.25876,0,340.80899,23,0,0,18,1,1,0,2,0,0,1,25,16.233841,11.819627,11.152199,7.5656462,0,0.45137304,5.643856,118,1.466702,1.2267853,-1.2267853,0.14659508,0.21058047,13.195359,51.561951,29.320351,19.760618,0,0,0,65.691597,92.832527,0,17.742489,11.908636,5.6825762,0,0.94282925,0.63003016,0.05717073,0.05717073,0.36996984,0,290.10489,193.85783,17.591211,17.591211,113.83828,0,1.225,-1.227,1.225,-1.227,0.14693877,0.21026894,0.94282925,0.6228525,0.05717073,0.05717073,0.3771475,0,290.10489,191.64929,17.591211,17.591211,116.04682,0,0.14693877,0.21026894,17.811199,8.3927336,4.7593293,13.217167,6.1367917,3.4412127,3.5265653,46.184929,16.815069,9.4505644,2,0,0,0,19,23.425066,0,0,0,261.77792,15.375164,0,5.9643841,0,16.78553,0,47.661102,4.115149,0,0,178.71101,17.643185,85.386444,9.3430996,0,62.805,0,20.716896,21.749521,156.96149,17.643185,70.426331,36.68,0.81796783,307.69611,416.65329,5.2290001,0.79991627,-169.40353,-1019.2787,89.31662,-8.7788696,8.7788696,-1.42644,57.951889,9.4637852,-1.2891772,43.08831,0.0003827115,-4.1283998,0.39313,4.8960104,4.3126674,0.11027327,44.377487,0.63936609,-169.82849,-1016.5299,78.59407,-9.0101805,9.0101805,-1.5747499,0.60426801,7552.5679,4.7075157,2.2685902,-153.97551,-991.20648,97.606697,-9.0264997,9.0264997,-1.69528,566.70789,238.67033,322.72577,527.08105,39.626789,292.37115,395.98453,84.055443,103.61337,0.42115232,0.56947464,0.93007547,0.069924541,0.51591158,0.69874543,327.29007,1.0771247,0.00013040641,4.1592207,1.9143556,0.047496479,316.40625
mol2626,O=[N+]([O-])c1ccc(cc1)C(=Cc1ccccc1[N+](=O)[O-])C(=O)O,184,11,0.45454547,0.83333331,6,3.2963951,8.762661,1222,35,12,33,57.132591,1.7312906,10,6,0.17647059,12,34,4,7,0.20588236,18,0,11.579035,8.1961527,6.3313088,4.7260675,0,314.25299,23,0,0,15,0,0,0,2,6,0,0,24,16.982763,9.828063,10.896754,6.7659864,0,0.43892586,5.5849624,114,1.967322,1.9256603,-1.9256603,0.15154716,0.1700587,36.764713,50.861622,0,0,10.324173,28.107601,0,51.228157,24.509808,0,0,0,81.429016,7.7675405,0.56140357,0.56679964,0.30652514,0.43859646,0.43320036,0.1320713,163.3643,164.93452,89.196556,127.62833,126.05811,38.431774,1.929,-1.923,1.929,-1.923,0.15137377,0.17004681,0.56140357,0.56679964,0.30652514,0.43859646,0.43320036,0.1320713,163.3643,164.93452,89.196556,127.62833,126.05811,38.431774,0.15137377,0.17004681,19.326389,8.909091,5.2349792,12.928,5.840044,3.3790174,3.2826126,40.079929,14.40207,7.8711224,2,0,0,2,14,0,0,0,0,156.95815,95.969696,27.133842,3.1282001,0,21.916697,23.862217,127.25524,6.37115,0,0,144.33105,17.643185,5.513495,8.16996,38.033447,0,127.25524,6.37115,8.69907,141.14548,25.388649,0,128.94,0.8522467,290.99261,368.73477,3.8010001,8.1929464,-190.23505,-1186.6481,-6.3688102,-10.58227,10.58227,-1.49155,82.931618,9.0983238,-5.8334184,43.647942,0.082063556,-9.9921303,1.4426473,3.7364311,3.5883591,24.92421,49.481361,7.3329382,-190.69221,-1173.1038,11.13646,-10.54629,10.54629,-1.57335,1.7924991,4656.1348,3.8492229,8.4599457,-173.9371,-1163.3103,-36.590179,-10.69811,10.69811,-1.56612,503.79733,234.71642,269.0809,289.78476,214.01257,452.76797,517.44257,34.364491,64.674622,0.46589452,0.53410548,0.57520109,0.42479894,0.89871055,1.0270848,295.43143,1.1805007,0.080866568,3.4806447,1.4489648,0.98979259,266.20312
mol2627,[N+]=1=NC(C)=C(C=Cc2ccccc2)C=1C,184,8,0.5,1,4,2.8885729,7.4853649,395,18,6,28,36.394505,1.2998037,13,4,0.13793103,6,29,4,5,0.1724138,19,0,8.9358788,8.0414515,4.9685807,4.3213673,0,197.261,15,0,0,13,0,0,0,2,0,0,0,16,10.673362,9.2591486,7.2708569,5.9543605,0,0.59002918,5,74,1.7328739,1.4317347,-0.43173462,0.24424067,0.14296521,44.339993,41.487282,16.12059,0,0,0,6.6995511,33.211121,73.529427,0,0,0,0,0,0.96889544,0.4955734,0,0.031104576,0.5044266,0.031104576,208.68842,106.74055,0,6.6995511,108.64742,6.6995511,0.727,-0.72899997,0.727,-0.72899997,0.086657494,0.24691358,1,0.67009455,0,0,0.32990545,0,215.38795,144.33031,0,0,71.057663,0,0.086657494,0.24691358,11.484375,5.3650794,2.9822485,7.7298808,3.4974167,1.8933506,1.8023076,33.74831,15.531691,6.2236156,1,0,1,0,11,9.4210396,0,9.4210396,0,173.89345,13.399102,0,3.1087,0,18.194534,0,0,3.185575,22.60533,0,105.85911,17.643185,66.652031,6.1545401,15.437786,16.663008,0,9.1278973,0,105.85911,20.399931,66.652031,24.719999,0.66818911,215.38795,295.21732,3.74,2.1775749,-98.387604,-575.16913,88.983719,-8.5530796,8.5530796,-0.01117,52.930401,22.746992,-0.18142927,20.838291,0.035170212,-1.5901141,-0.41605374,5.4082513,6.0395236,4.3177519,21.01972,2.0666468,-98.584251,-572.4903,61.829632,-8.6843004,8.6843004,-0.085320003,0.35074174,2191.6226,3.324723,2.3916466,-90.154411,-562.21661,69.026451,-8.67103,8.67103,-0.14277001,437.62494,261.5387,176.08624,414.96063,22.664295,223.61559,151.08199,85.452461,72.533592,0.59763205,0.40236792,0.94821072,0.051789314,0.51097542,0.34523168,245.70151,0.9037903,0.020494713,3.1244416,1.7983688,0.44729429,219.375
mol2629,O=C1NC(C)=C(C(=O)OCCC)C(N1)c1ccc2OCOc2c1,184.2,11,0.45454547,0.83333331,6,3.1813233,8.7773676,1149,36,6,41,66.991341,1.6339352,18,7,0.1627907,6,43,3,7,0.1627907,34,0,12.971963,9.9307213,7.4478121,4.522491,0,318.32898,23,0,0,16,0,0,0,2,5,0,0,25,16.396976,10.861443,11.096556,5.5841169,0,0.45137304,5.643856,120,1.7016391,2.3294144,-2.3294144,0.13780254,0.14037715,40.822639,54.428883,16.917038,38.439301,0,14.708499,17.440542,54.167339,31.002581,0,0,13.566921,13.566921,7.7850504,0.77854091,0.39653462,0.11530258,0.22145909,0.60346538,0.10615651,235.77777,120.08881,34.918892,67.067932,182.7569,32.14904,2.329,-2.3310001,2.329,-2.3310001,0.1378274,0.14028314,0.77854091,0.39653462,0.11530258,0.22145909,0.60346538,0.10615651,235.77777,120.08881,34.918892,67.067932,182.7569,32.14904,0.1378274,0.14028314,17.811199,7.9200001,3.9837031,14.166964,6.2294884,3.1069009,3.8370843,46.372272,28.661726,8.2641497,2,0,0,2,11,27.133842,0,0,11.365152,183.53444,63.276901,0,2.0919001,58.021278,12.57542,34.862103,43.91037,3.185575,5.9423227,0,52.929554,22.850374,101.0011,8.1034403,58.724319,21.999775,36.0215,23.596722,0,71.797958,56.48579,66.652031,85.889999,0.78332084,302.8457,406.38391,2.043,2.3068407,-186.97495,-1312.2292,-145.26785,-9.0869904,9.0869904,-0.21610001,45.072899,12.118998,-5.9420328,28.000341,0.0051350831,-4.7469854,0.46187985,3.4800565,0.75200343,1.006488,33.942375,2.266746,-187.5779,-1302.5604,-159.4584,-9.0720196,9.0720196,-0.36474001,0.575019,3767.3428,3.4401665,2.3111818,-171.97246,-1287.9819,-158.64597,-9.1357803,9.1357803,-0.33090001,536.01361,371.39511,164.61852,424.32242,111.69121,864.97925,383.72577,206.7766,481.25348,0.69288373,0.3071163,0.79162616,0.20837381,1.6137261,0.71588808,332.00967,1.0983372,0.22739419,2.6367261,2.4364643,1.2573457,289.82812
mol2630,[Cl-].O(C)c1cc2CC[N+](C)C(C)c2cc1OCc1ccccc1,184.5,11,1,0,0,3.2643299,8.6221352,1083,35,12,47,68.315956,1.4535309,24,7,0.14583333,12,48,0,7,0.14583333,36,0,14.690513,12.240123,7.8859167,5.6385164,0,333.85898,23,0,0,19,1,0,0,1,2,0,0,24,15.526733,13.53517,10.685872,7.3433366,0,0.43892586,5.5849624,114,8.940696e-08,2.4184043,-2.4184043,0.144177,0.41349578,57.23444,123.89387,24.328386,0,0,0,8.6190128,47.674564,61.274521,0,0,0,0,46.176197,0.85158432,0.42016485,0.12507062,0.14841567,0.57983512,0.023345044,314.40579,155.12527,46.176197,54.795208,214.07571,8.6190128,2.421,-2.4159999,2.421,-2.4159999,0.14415531,0.41390729,0.85158432,0.42016485,0.12507062,0.14841567,0.57983512,0.023345044,314.40579,155.12527,46.176197,54.795208,214.07571,8.6190128,0.14415531,0.41390729,19.326389,8.909091,4.5454545,16.598215,7.5955501,3.8538048,5.4814167,54.32703,31.388968,9.7329845,0,1,1,0,17,0,41.168686,0,0,281.11746,21.924551,0,-0.22813,77.62558,0,0,18.439579,9.5567245,87.14946,0,123.50229,3.9819686,64.739128,8.7956696,55.625805,21.999775,0,24.025549,0,163.29695,18.439579,101.60707,22.9,0.71200401,369.20099,468.90045,4.7757401,16.929729,-172.68024,-1270.4463,1.2088701,-7.5532699,7.5532699,-0.55808002,95.139931,14.699968,21.745888,74.788277,0.014977916,-119.71085,1.1362277,6.1844339,0.20170827,-1.6839526,53.042389,20.078159,-172.23796,-1258.2006,34.029991,-6.7858901,6.7858901,-1.21723,17.003929,10144.64,5.5123501,30.372137,-159.77641,-1245.1665,9.7782698,-6.5250602,6.5250602,-2.0711801,718.48883,446.7081,271.78073,571.0094,147.47939,1081.4802,656.62225,174.92735,424.858,0.62173283,0.37826717,0.79473668,0.2052633,1.5052152,0.91389352,390.09198,1.0068314,0.13189994,4.1448069,2.013375,1.5053123,331.59375
mol2631,O=C1OC(O)c2cc(OC)cc(OC)c21,184.5,7,0.42857143,0.75,4,2.5320318,7.5478401,331,24,6,25,38.048203,1.5219281,10,5,0.1923077,6,26,1,5,0.1923077,19,0,8.3122578,6.2320509,4.3202701,2.1933756,0,210.185,15,0,0,10,0,0,0,0,5,0,0,16,10.999636,6.878315,7.1682339,2.9663265,0,0.59002918,5,78,2.1490302,1.6173002,-1.6173002,0.18501665,0.22439243,52.203854,57.514053,0,11.154908,10.324173,14.708499,0,24.509808,0,0,0,0,16.070677,12.775052,0.72960895,0.26776704,0.14476353,0.27039108,0.73223293,0.12562753,145.38263,53.355537,28.84573,53.878403,145.90549,25.032671,1.62,-1.618,1.62,-1.618,0.1845679,0.22435105,0.72960895,0.26776704,0.14476353,0.27039108,0.73223293,0.12562753,145.38263,53.355537,28.84573,53.878403,145.90549,25.032671,0.1845679,0.22435105,11.484375,4.47259,1.96875,9.076623,3.4702387,1.5045542,2.09987,28.277929,17.638069,5.1082654,2,0,0,1,7,13.566921,0,0,0,122.05943,39.136806,13.566921,0.96060002,47.385002,7.7454643,10.999887,0,30.233366,70.767738,0,35.286369,8.5265026,10.486856,5.0032301,34.862103,47.385002,0,25.384508,0,35.286369,7.7454643,70.767738,64.989998,0.82627749,199.26103,254.37579,1.153,6.0393252,-130.93521,-690.76068,-166.38094,-9.4475403,9.4475403,-0.58184999,46.938404,22.803764,-1.4232565,23.206802,0.001629525,-6.5880661,0.62818909,1.8310101,0.1948297,-1.5329911,24.63006,5.7709141,-131.42702,-687.33289,-179.06052,-9.28654,9.28654,-0.70766002,0.86626738,1601.642,2.7604625,5.507092,-121.71136,-678.56366,-170.27649,-9.4244804,9.4244804,-0.56453001,400.09872,296.33972,103.75898,267.39697,132.70174,480.07037,167.88203,192.58075,312.18832,0.74066657,0.25933346,0.66832751,0.33167246,1.1998798,0.41960153,214.63383,1.1022484,0.040620226,2.4582465,1.9590167,0.49544629,190.6875
mol2633,O=C1NC(C)=C(C(=O)OC(C)CC)C(N1)c1occc1,184.5,9,0.44444445,0.80000001,5,2.9784379,8.3803539,779,29,5,38,61.059628,1.6068323,18,8,0.20512821,5,39,3,8,0.20512821,31,0,11.726851,9.0938578,6.5519738,4.2253976,0,278.30798,20,0,0,14,0,0,0,2,4,0,0,21,14.698306,9.8698788,9.5240755,5.0116372,0,0.48464775,5.3923173,100,2.0771775,2.1118958,-2.1118958,0.15203932,0.22035758,53.618797,42.679897,15.869866,17.238026,0,14.708499,17.440542,70.706474,18.747677,0,0,13.566921,13.566921,5.2812943,0.77220005,0.42998791,0.11436939,0.22779994,0.57001209,0.11343054,218.86073,121.86929,32.415134,64.564178,161.55563,32.14904,2.1110001,-2.112,2.1110001,-2.112,0.15206063,0.22017045,0.77220005,0.42998791,0.11436939,0.22779994,0.57001209,0.11343054,218.86073,121.86929,32.415134,64.564178,161.55563,32.14904,0.15206063,0.22017045,16.371881,7.3198571,4.0233746,12.73939,5.6147604,3.0539143,3.5764313,42.050274,26.745726,7.4130082,2,0,0,2,10,27.133842,0,0,11.365152,175.07591,52.314625,0,2.3447001,36.0215,12.57542,41.330753,0,5.4488211,15.449669,0,55.192799,22.850374,123.84026,7.1772399,68.231667,0,36.0215,21.841761,0,74.061203,12.57542,99.978043,80.57,0.75903153,283.42493,366.66196,1.515,2.2191408,-161.96523,-1087.5795,-108.22078,-9.32901,9.32901,-0.19176,22.615244,8.3522387,-7.7148614,13.018238,0.0088347094,-4.3214231,0.31077483,1.4047658,0.70792693,-0.47960722,20.733099,2.1047053,-162.51794,-1076.9677,-121.989,-9.3058901,9.3058901,-0.28466001,0.51538473,2862.354,3.2069991,2.2179992,-148.96466,-1065.6896,-127.08799,-9.1756401,9.1756401,-0.31347999,504.3718,343.30511,161.06667,419.27353,85.098251,724.7171,340.17279,182.23846,384.54434,0.68065888,0.31934112,0.83127874,0.16872127,1.4368708,0.67444849,308.92352,1.0572003,0.13497335,2.81443,2.1032391,1.0339855,263.25
mol2635,Oc1c2ccccc2[nH0](N2CCCCC2)c1c1[nH0]cccc1,184.5,9,0.44444445,0.80000001,5,2.9127698,8.6731491,934,37,15,41,59.135471,1.4423286,19,3,0.06818182,16,44,0,3,0.06818182,28,0,12.443191,10.654336,7.8511071,5.8660254,0,293.37,22,0,0,18,0,0,0,3,1,0,0,25,14.940947,12.07914,10.860173,7.5580783,0,0.47938794,5.643856,120,1.5952878,1.563326,-1.563326,0.13907957,0.22840932,87.992966,47.52219,15.158071,0,10.324173,0,0,54.167339,57.720928,0,0,0,5.6825762,7.7675405,0.91697061,0.43773216,0.046973228,0.083029404,0.56226784,0.036056172,262.56149,125.33839,13.450116,23.774288,160.99741,10.324173,1.566,-1.563,1.566,-1.563,0.13856961,0.22840691,0.91697061,0.43773216,0.046973228,0.083029404,0.56226784,0.036056172,262.56149,125.33839,13.450116,23.774288,160.99741,10.324173,0.13856961,0.22840691,15.5232,6.8571429,2.9219532,11.498276,5.0006609,2.1068695,2.6135898,48.451069,24.730932,8.7215195,2,0,0,1,14,5.6825762,0,0,0,221.192,28.557173,13.566921,3.5308001,28.387018,18.562099,0,36.879158,0,0,0,150.94725,56.605217,5.2434282,8.8635798,0,43.947327,3.0017917,5.2434282,10.230597,197.32187,36.879158,0,41.290001,0.70590425,286.33578,415.59457,2.87953,1.8319304,-151.96571,-1135.7174,85.663651,-8.0077696,8.0077696,-0.15361001,49.89843,8.6866779,3.7068183,43.039135,0.0081980797,-1.5669339,0.41159597,3.697351,0.20582563,-5.9445286,39.332317,1.4548274,-152.30409,-1131.2139,50.032581,-8.0284796,8.0284796,-0.23588,0.33498085,3146.4805,3.27495,1.8451331,-138.94144,-1110.0447,51.6134,-8.0238895,8.0238895,-0.25468999,522.37347,365.05914,157.31433,481.27197,41.101513,571.68262,245.88229,207.74483,325.80035,0.698847,0.30115297,0.92131776,0.078682229,1.0943944,0.47070211,324.6778,0.97805279,0.14673372,2.6580203,2.4228613,1.0181769,299.95312
mol2639,[O-][nH0+]1ccc(C)c(C#N)c1,184.8,5,0.40000001,0.66666669,3,2.1862772,6.3334241,115,12,6,16,26.838741,1.6774213,6,2,0.125,6,16,0,2,0.125,9,1,5.5347261,4.2320509,2.8332624,1.9106836,0,134.138,10,0,0,7,0,0,0,2,1,0,0,10,7.5604777,4.9831276,4.736382,2.6354284,0,0.72192812,4.321928,46,2.4328337,1.0254382,-1.0254382,0.18682168,0.53652447,25.051062,4.2653861,31.038818,33.491833,0,0,0,20.956217,0,0,17.742489,0,0,16.965525,0.88652682,0.37230778,0.11347317,0.11347317,0.62769222,0,132.54581,55.66423,16.965525,16.965525,93.847099,0,1.027,-1.026,1.027,-1.026,0.18695229,0.53606236,0.88652682,0.37230778,0.11347317,0.11347317,0.62769222,0,132.54581,55.66423,16.965525,16.965525,93.847099,0,0.18695229,0.53606236,8.1000004,3.4082839,1.9911112,5.1582298,2.045284,1.1372133,1.0550046,19.322758,8.8372421,3.7936845,2,0,0,0,7,34.708015,0,0,0,110.53254,0,0,0.50010401,4.0465865,0,0,74.497238,6.37115,0,0,52.071899,0,33.326015,3.4854,4.0465865,31.059357,26.836138,22.972897,0,52.071899,0,33.326015,49.25,0.75293553,149.51132,178.15337,0.84600002,4.121511,-74.148727,-322.06363,66.90271,-9.2099895,9.2099895,-1.1239001,16.278698,2.3703353,-4.637969,12.362703,4.3434622e-05,-11.215329,-0.046652064,1.6750721,0.74022156,-0.082804866,17.000673,3.7628634,-74.26757,-321.21631,71.470757,-9.1159897,9.1159897,-1.26455,1.3118094,678.03333,2.248276,3.9526594,-66.649063,-310.73386,56.79594,-9.4811296,9.4811296,-1.35938,312.15744,196.09409,116.06336,270.53601,41.621445,201.38863,119.08101,80.030724,82.307617,0.62818968,0.37181032,0.86666524,0.13333479,0.64515078,0.38147739,153.61681,0.99672955,0.028076021,1.8801329,1.5327965,0.3150332,134.57812
mol2645,o1[nH0]c(c2ccccc2)c(c2ccccc2N)c1c1ccccc1,185,10,0.5,1,5,3.0709977,8.9222059,1227,38,23,40,54.638458,1.3659614,16,4,0.093023255,23,43,0,4,0.093023255,20,0,13.015716,11.582904,7.7976975,6.8987174,0,312.37198,24,0,0,21,0,0,0,2,1,0,0,27,16.35516,13.940947,11.843337,9.9494896,0,0.44886449,5.7548876,128,1.5450336,1.5241505,-1.5241505,0.11517302,0.23189175,13.325171,61.923943,23.937576,8.458519,0,0,0,12.254904,170.19902,0,0,0,0,12.553479,0.95852184,0.64432752,0.041478179,0.041478179,0.35567251,0,290.09912,195.0074,12.553479,12.553479,107.64521,0,1.524,-1.523,1.524,-1.523,0.11548556,0.23177938,0.95852184,0.64432752,0.041478179,0.041478179,0.35567251,0,290.09912,195.0074,12.553479,12.553479,107.64521,0,0.11548556,0.23177938,17.415638,8.1314831,3.7588758,11.403976,5.2168107,2.3761554,2.4788494,50.630688,18.747313,9.6547203,1,0,0,1,18,10.885262,0,0,17.742489,230.15308,27.759981,0,5.2578001,32.897186,19.596598,0,0,0,9.7341213,0,267.95245,0,2.7567475,9.7223396,9.7341213,19.596598,0,0,23.704617,279.90176,0,0,52.049999,0.70044535,302.65262,445.96198,5.277,3.3402853,-157.81291,-1171.8318,121.71814,-8.5797901,8.5797901,-0.60667002,79.469711,6.9766707,1.0843056,47.991974,0.012662903,-2.8340507,0.39578161,5.1214871,0.12384571,18.971132,46.907665,3.3375657,-158.0258,-1163.0094,92.087517,-8.8354998,8.8354998,-0.67365998,0.76527768,3925.9155,3.5451486,3.3655634,-145.2193,-1149.0305,112.44824,-8.6838303,8.6838303,-0.78548998,550.98767,309.09088,241.89679,534.21179,16.7759,471.0545,368.40881,67.194092,102.64569,0.56097603,0.43902397,0.96955305,0.03044696,0.85492748,0.66863352,341.79791,0.97941446,0.12513469,3.2756879,1.9922634,1.1587543,318.9375
mol2648,O=[N+]([O-])c1ccc2c(N=C(c3ccccc3)C2=O)c1,185,10,0.5,1,5,3.0605237,8.1937313,691,30,12,27,44.324104,1.6416335,8,2,0.068965517,12,29,3,2,0.068965517,14,0,9.7379742,7.6188021,5.6388102,4.3987174,0,252.22899,19,0,0,14,0,0,0,2,3,0,0,21,13.405413,9.1209555,9.1647034,6.2828231,0,0.51875818,5.3923173,102,1.6514359,1.3753762,-1.3753762,0.19862677,0.20716418,28.926888,44.850674,6.6995511,0,8.458519,6.6995511,0,12.254904,61.274521,0,0,5.6825762,47.497971,0,0.69264627,0.56987959,0.23918015,0.30735373,0.43012038,0.068173602,154.00653,126.70997,53.180546,68.338615,95.635185,15.158071,1.377,-1.373,1.377,-1.373,0.19825707,0.20757465,0.69264627,0.56987959,0.23918015,0.30735373,0.43012038,0.068173602,154.00653,126.70997,53.180546,68.338615,95.635185,15.158071,0.19825707,0.20757465,13.959184,5.7800002,2.7412255,8.988946,3.6209722,1.680473,1.7130907,34.580345,12.279656,6.835722,2,0,0,0,11,19.249496,0,0,0,134.91307,62.48822,0,2.9119,0,15.529975,0,50.935009,30.233366,16.78553,0,141.14548,0,5.513495,7.0065899,30.947832,16.78553,50.935009,6.37115,5.513495,141.14548,8.4443588,0,75.25,0.80497193,222.34515,313.33887,2.6830001,4.6262879,-141.88007,-806.03223,74.589607,-9.5936403,9.5936403,-2.15101,62.56078,22.094139,-1.6588832,36.387798,0.00019026063,-4.1551104,0.49163908,3.5849812,0.34728205,0.0020298869,38.046684,5.0668178,-142.12309,-801.58881,67.342743,-9.4779701,9.4779701,-2.11696,0.82576311,3377.019,3.6590576,4.5329442,-129.33095,-785.47943,48.166679,-9.6287498,9.6287498,-2.1943901,443.84262,227.77577,216.06685,315.08621,128.75639,313.64725,296.65979,11.70892,16.98745,0.51319039,0.48680961,0.70990527,0.2900947,0.70666319,0.66838956,244.7243,1.0990371,8.1269736e-06,3.5836313,1.5269929,0.010216161,229.5
mol2649,O=[N+]([O-])c1cc(ccc1C=NNc1ccccc1)C=NNc1ccccc1,185,17,0.47058824,0.8888889,9,3.8230906,9.1786041,2256,36,18,44,70.679924,1.6063619,17,7,0.15217391,18,46,3,9,0.19565217,25,0,14.318392,11.160254,8.1891174,6.1367512,0,359.38901,27,0,0,20,0,0,0,5,2,0,0,29,18.89913,13.493353,13.220346,8.9158163,0,0.40063059,5.8579812,132,1.344177,1.918316,-1.918316,0.14610636,0.1346563,44.608463,86.96328,0,17.238026,0,6.6995511,0,61.274521,85.784325,0,7.7507091,18.842079,33.931049,0,0.83620495,0.5717082,0.14534368,0.16379507,0.42829177,0.018451387,303.61932,207.58269,52.773129,59.472679,155.50932,6.6995511,1.92,-1.916,1.92,-1.916,0.14583333,0.13465554,0.83620495,0.5717082,0.14534368,0.16379507,0.42829177,0.018451387,303.61932,207.58269,52.773129,59.472679,155.50932,6.6995511,0.14583333,0.13465554,21.702734,11.869978,7.3955555,14.559127,7.8293285,4.8168464,4.2217851,53.639481,21.160519,10.34793,2,0,0,2,18,18.842079,0,0,18.842079,254.55455,54.029701,0,4.4868002,0,42.862072,34.428715,50.935009,6.37115,33.326015,0,229.36139,0,8.2702427,10.84138,7.0856161,33.326015,50.935009,6.37115,44.0467,229.36139,0,34.428715,94.599998,0.74649996,363.09201,481.43204,5.9260001,7.6530552,-193.53725,-1345.4797,172.69644,-8.4932499,8.4932499,-1.1928999,100.08366,18.540464,-1.9106492,58.238056,0.084871702,-8.2376966,0.86881417,4.1895442,0.70810163,18.161919,60.148705,6.191751,-193.83498,-1339.9579,168.73184,-8.7857103,8.7857103,-1.40098,1.5297778,9560.1562,5.157629,6.6742287,-174.46501,-1312.4796,152.45602,-8.7038002,8.7038002,-1.3789999,655.39142,357.29877,298.09265,561.7735,93.617928,686.01367,571.14551,59.206116,114.86812,0.54516852,0.45483148,0.85715723,0.14284277,1.0467236,0.8714571,387.25284,1.0288466,0.023193773,5.3049507,1.6800606,0.80791759,349.3125
mol2650,Clc1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)OCC,185.2,10,0.5,1,5,2.997447,8.3772707,778,31,6,35,60.863689,1.7389625,15,6,0.16666667,6,36,3,6,0.16666667,27,0,11.952497,8.5938578,6.6124935,4.1058245,0,294.73801,20,0,0,14,1,0,0,2,3,0,0,21,14.698306,9.5769854,9.5240755,5.2507834,0,0.48464775,5.3923173,100,2.0841193,1.8216975,-1.8216975,0.17620887,0.17950161,36.811615,50.163494,0,17.238026,0,14.708499,17.440542,64.213699,54.091755,0,0,13.566921,13.566921,2.7775381,0.78192198,0.52082843,0.10510747,0.218078,0.47917157,0.11297053,222.51859,148.21684,29.911381,62.060421,136.36218,32.14904,1.821,-1.822,1.821,-1.822,0.17627677,0.1794731,0.78192198,0.52082843,0.10510747,0.218078,0.47917157,0.11297053,222.51859,148.21684,29.911381,62.060421,136.36218,32.14904,0.17627677,0.1794731,16.371881,7.3198571,4.0233746,13.542557,5.9903288,3.2668507,4.0562186,41.427895,21.970104,7.7051005,2,0,0,2,12,27.133842,0,0,11.365152,189.32768,41.352348,0,2.6528001,36.0215,12.57542,34.862103,20.926258,3.185575,5.9423227,0,74.073341,3.9819686,129.66289,7.5644398,58.724319,0,36.0215,13.109866,3.5006065,70.572739,33.501678,105.80067,67.43,0.80517453,284.57901,366.05481,2.316,3.2590883,-162.52292,-1042.6981,-86.512177,-9.3724604,9.3724604,-0.24484,38.577435,7.2932782,-6.4809999,25.834217,0.1363764,-4.2772961,0.23451966,2.5891962,0.80245543,2.4898462,32.315216,3.1627007,-162.08963,-1033.1215,-91.900749,-9.6382799,9.6382799,-0.47718,0.49479377,3411.0559,3.4019377,3.1759531,-147.97691,-1020.5941,-97.025757,-9.1794996,9.1794996,-0.38014999,505.64905,288.36801,217.28105,424.65417,80.994881,525.11816,395.88608,71.086952,129.23206,0.57029277,0.42970723,0.83981997,0.16018003,1.0385032,0.78292656,304.9097,1.0916222,0.23066689,2.4243841,2.2213378,1.1643782,270
mol2651,s1c2ccccc2[nH0]c1C1=Cc2ccccc2OC1=N,185.5,10,0.5,1,5,3.0856795,8.3441896,785,32,15,30,47.987438,1.5995812,10,1,0.030303031,16,33,2,2,0.060606062,15,0,11.27636,8.6961527,7.0622578,4.7320509,0,278.33499,20,0,0,16,0,0,0,2,1,0,1,23,13.526733,10.405413,9.8096628,6.7828231,0,0.51481563,5.523562,112,1.4339758,1.338055,-1.338055,0.14112106,0.21685371,13.092692,53.546543,0,41.329163,0,0,0,40.949314,73.529427,0,0,0,20.383137,0,0.91606015,0.55537504,0.08393985,0.08393985,0.44462496,0,222.44713,134.86188,20.383137,20.383137,107.9684,0,1.337,-1.339,1.337,-1.339,0.14136125,0.21657954,0.91606015,0.55537504,0.08393985,0.08393985,0.44462496,0,222.44713,134.86188,20.383137,20.383137,107.9684,0,0.14136125,0.21657954,13.648394,5.6528926,2.6030245,9.4305134,3.8225973,1.7325394,1.8024527,40.729931,16.448071,8.0947714,2,0,0,1,13,5.6825762,0,0,0,170.63875,39.286972,17.742489,4.2065701,10.999887,21.60013,0,0,4.115149,0,0,178.89294,17.643185,36.521114,8.2287703,0,27.785418,31.671967,9.3585768,6.0755024,141.14548,22.457785,31.277687,45.970001,0.77704012,242.83028,358.19901,4.2490001,3.5641439,-134.94473,-846.36005,96.358398,-8.9404898,8.9404898,-1.16787,61.503494,16.862686,-0.54513758,37.063747,0.042581271,-5.5675588,-0.48647586,3.4795558,0.16898401,4.5414,37.608887,3.7645757,-136.58821,-845.86749,62.271969,-8.9235601,8.9235601,-1.1943099,0.54060644,3717.9463,3.6548338,3.6289222,-123.64126,-823.4928,83.354202,-8.915,8.915,-1.29969,487.05792,272.17282,214.88507,435.79306,51.264847,363.89508,287.73111,57.287758,76.163963,0.55881,0.44119,0.89474589,0.10525411,0.74712896,0.59075338,275.53397,1.0941244,0.026628273,3.9555373,1.4617752,0.64547139,254.39062
mol2654,FC(F)(F)C1=NNC(=O)C1=NNc1ccccc1,185.5,9,0.44444445,0.80000001,5,3.0297318,8.0367422,629,24,6,25,50.470753,2.0188301,7,3,0.11538462,6,26,3,4,0.15384616,17,0,8.8233204,5.3867512,4.8261814,2.6606836,0,256.18698,18,0,0,10,0,3,0,4,1,0,0,19,13.173362,6.3449349,8.4821815,3.7718384,0,0.52150291,5.2479277,92,1.8618275,1.7983131,-1.7983131,0.24364255,0.14680251,6.6995511,21.326929,0,30.637129,0,12.949531,9.0455017,24.509808,36.764713,0,58.44334,3.8753545,13.566921,0,0.81894439,0.6296984,0.080077007,0.18105559,0.3703016,0.10097859,178.38147,137.16014,17.442276,39.437309,80.658646,21.995033,1.798,-1.796,1.798,-1.796,0.243604,0.14699332,0.81894439,0.6296984,0.080077007,0.18105559,0.3703016,0.10097859,178.38147,137.16014,17.442276,39.437309,80.658646,21.995033,0.243604,0.14699332,14.409972,5.9698215,3.75,10.255232,4.1554222,2.5676017,2.3674901,29.140551,13.539449,5.677114,3,0,0,2,9,32.409,0,0,18.842079,123.81388,33.048183,0,1.5026,17.888229,36.420025,23.862217,0,0,33.326015,0,88.215919,0,47.637089,5.91324,23.862217,78.206352,25.647745,0,20.644976,88.215919,10.772279,0,65.849998,0.93789828,217.81877,273.15009,1.98076,3.6242275,-172.49036,-884.25812,-60.811722,-9.0466299,9.0466299,-1.37271,56.437004,24.591461,3.0170622,23.207867,0.0002968708,-5.5125823,-0.48741022,2.2746191,0.65288925,6.8501697,20.190804,4.0203853,-171.92966,-880.65192,-85.501984,-9.0936003,9.0936003,-1.4828399,0.30975845,2770.9375,3.28878,4.195004,-154.12508,-848.00513,-80.635101,-8.9897299,8.9897299,-1.57182,426.94058,175.58119,251.35938,369.47806,57.462502,315.69501,451.44144,75.778175,135.74644,0.41125441,0.58874559,0.86540866,0.13459134,0.73943543,1.0573871,232.94739,1.2624907,0.0097086262,3.1314085,1.6576816,0.30854508,202.92188
mol2656,FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNC=1C(=O)N(N(C)C=1C)c1ccccc1,185.5,15,0.46666667,0.875,8,3.6259301,9.7221699,2931,55,12,49,91.130585,1.8598078,17,7,0.13461539,12,52,5,8,0.15384616,35,0,16.959961,12.273502,9.4326305,5.5713673,1,442.401,32,0,0,21,0,3,0,6,2,0,0,35,23.043242,14.18987,15.197396,7.8323517,0,0.3597711,6.129283,174,1.4330646,2.6892707,-2.6892707,0.16293105,0.098339245,55.530556,56.052963,6.6995511,22.018116,0,12.949531,21.995033,67.767296,73.529427,0,58.44334,0,27.133842,0,0.84562206,0.56419504,0.067477033,0.15437795,0.43580499,0.086900912,340.04123,226.8739,27.133842,62.078407,175.24574,34.944565,2.6889999,-2.6889999,2.6889999,-2.6889999,0.16288583,0.098177761,0.84562206,0.56419504,0.067477033,0.15437795,0.43580499,0.086900912,340.04123,226.8739,27.133842,62.078407,175.24574,34.944565,0.16288583,0.098177761,25.103674,10.318048,5.1775441,17.525295,7.112875,3.537508,3.8954763,58.170483,29.389519,10.976719,4,0,0,1,16,45.975922,0,0,9.4210396,266.16428,66.096367,0,3.0222001,23.891811,26.79237,47.724434,0,0,71.736694,0,176.43184,0,83.719849,11.23797,47.724434,81.208145,31.651329,5.513495,5.513495,176.43184,16.031063,66.223206,80.610001,0.83746767,402.11966,528.26038,3.3557601,7.0724397,-271.2056,-1991.3438,29.35627,-8.7518702,8.7518702,-1.44286,122.36172,51.49794,5.7676468,61.053696,0.00029089954,-5.1225681,1.4531612,6.9646182,4.4571896,1.392019,55.286049,6.8058419,-270.89453,-1988.9924,-42.35191,-9.05338,9.05338,-1.44543,0.8763395,10325.149,4.8310342,7.3384538,-244.04948,-1936.0977,-43.487511,-8.8951902,8.8951902,-1.70077,678.38092,352.98306,325.39789,619.85052,58.530411,949.17145,874.99487,27.585184,74.176559,0.52033162,0.47966838,0.91372043,0.086279564,1.3991717,1.2898282,412.13361,1.1460701,0.0046134354,4.9813209,2.1749792,0.33834267,386.01562
mol2658,O=C1C=C(C)C(C(=O)OC2CC(C)CCC2C(C)C)C(C)C1C(=O)OC1CC(C)CCC1C(C)C,185.5,14,0.5,1,7,3.6959033,9.9852934,3772,61,0,83,102.23371,1.2317315,48,16,0.1882353,0,85,4,16,0.1882353,81,0,23.212086,21.170843,14.031514,12.539489,1,488.70898,35,0,0,30,0,0,0,0,5,0,0,37,26.024216,21.610001,16.399662,13.034618,0,0.32906306,6.2094536,182,1.708815,2.4345908,-2.4345908,0.1122914,0.1277952,191.94237,22.606016,0,8.458519,0,29.416998,0,65.807831,150.84491,0,0,0,40.700764,5.0075121,0.85406476,0.50965172,0.088791013,0.14593527,0.49034828,0.057144251,439.65964,262.36102,45.708275,75.125275,252.4239,29.416998,2.427,-2.434,2.427,-2.434,0.11248455,0.12777321,0.85406476,0.50965172,0.088791013,0.14593527,0.49034828,0.057144251,439.65964,262.36102,45.708275,75.125275,252.4239,29.416998,0.11248455,0.12777321,29.554419,12.697531,7.1053061,26.658346,11.417256,6.3743486,8.6961479,88.816063,59.179935,13.955909,3,0,0,0,27,40.700764,0,0,0,384.9295,42.88303,0,6.3919001,0,21.178539,106.52372,0,39.697166,3.185575,0,17.643185,113.21043,266.60812,13.7354,93.586426,0,39.697166,16.122873,0,130.85362,21.178539,266.60812,69.669998,0.67497444,514.78491,724.04071,7.3990002,5.0694976,-264.84332,-2709.4739,-271.5419,-10.31891,10.31891,-0.38654,80.036377,28.096216,-2.3769374,52.018532,0.35601309,0.61783433,1.0405897,9.8649855,1.7317836,-11.339957,54.39547,4.4734483,-265.74414,-2661.825,-200.31654,-10.48227,10.48227,-0.55836999,0.77823371,11000.871,4.7444773,5.016139,-250.03336,-2677.3337,-256.44714,-10.33645,10.33645,-0.39838001,788.58502,566.26453,222.32045,732.38,56.205013,1374.3241,541.12799,343.94412,833.19611,0.71807677,0.28192323,0.92872673,0.071273245,1.7427722,0.68620121,570.28058,0.94565004,0.1064112,4.4928861,2.227164,1.4656122,516.79688
mol2659,Brc1ccc(N2C(=O)C3ON=C(C(=O)c4ccc5ccccc5c4)C3C2=O)cc1,185.5,15,0.46666667,0.875,8,3.5702612,9.4165792,2235,52,16,42,70.264122,1.6729553,13,3,0.065217391,17,46,4,3,0.065217391,25,0,16.496935,12.005553,9.7431669,6.8361101,0,449.25998,29,0,1,22,0,0,0,2,4,0,0,33,20.120592,14.129027,14.041714,9.4158163,0,0.39679351,6.044394,164,1.2645795,2.0695283,-2.0695283,0.12903269,0.13784279,8.7261333,57.884182,6.6995511,4.9049287,21.408051,12.949531,0,65.691597,117.15427,10.885262,0,5.9023595,40.700764,0,0.77058887,0.6810137,0.1320551,0.22941111,0.3189863,0.097356007,271.94592,240.33426,46.603123,80.960701,112.57238,34.357582,2.0680001,-2.0680001,2.0680001,-2.0680001,0.12911025,0.13781431,0.77058887,0.6810137,0.1320551,0.22941111,0.3189863,0.097356007,271.94592,240.33426,46.603123,80.960701,112.57238,34.357582,0.12911025,0.13781431,20.877869,8.5014582,3.7548106,15.822266,6.374547,2.7933636,3.4779234,55.84631,22.27169,10.987741,4,0,0,0,18,51.586025,0,0,0,237.06317,53.659042,0,3.8027,3.1243138,18.961926,65.411842,0,31.458588,19.399862,0,202.27606,0,48.710842,11.14355,82.805412,19.399862,7.53511,9.6542244,10.957781,194.07503,18.961926,45.954094,76.040001,0.89129329,352.90665,504.05405,4.125,4.0165749,-218.47441,-1551.359,73.027817,-9.2163095,9.2163095,-1.18033,104.95811,37.042107,-5.0136867,52.177818,0.14438257,-2.776788,-0.38063735,6.7618046,0.85973507,9.2126341,57.191505,3.8609457,-218.62851,-1535.7775,24.609079,-9.0395203,9.0395203,-1.07146,0.42444113,12479.014,5.2703719,3.6674323,-201.82155,-1520.6294,39.449928,-9.3052902,9.3052902,-1.20654,636.47852,249.5769,386.90161,522.31293,114.1656,516.125,800.11255,137.32472,283.98752,0.39212149,0.60787851,0.8206293,0.17937072,0.81090724,1.2570928,382.46136,1.2325377,0.063308626,4.6260295,1.5637025,1.1639647,364.5
mol2660,N=1N(c2ccccc2)C(CC=1c1ccc2ccccc2c1)c1ccc(N(C)C)cc1,185.5,14,0.5,1,7,3.5559485,9.5359697,2475,49,22,55,68.741531,1.249846,25,6,0.10169491,23,59,1,6,0.10169491,35,0,17.363703,16.022062,10.371358,8.3479118,0,391.51801,30,0,0,27,0,0,0,3,0,0,0,34,20.501425,18.639618,14.686673,11.715476,0,0.38632196,6.0874629,164,1.2572072,1.5634258,-1.5634258,0.043085352,0.1792406,56.223503,82.357071,0,0,0,0,0,116.58606,134.80394,0,9.4210396,0,0,0,1,0.6530208,0,0,0.34697917,0,399.3916,260.81104,0,0,138.58058,0,1.559,-1.562,1.559,-1.562,0.042976268,0.17925736,1,0.6530208,0,0,0.34697917,0,399.3916,260.81104,0,0,138.58058,0,0.042976268,0.17925736,21.82526,9.8680553,4.8595042,15.502784,6.9201136,3.3769262,3.5760341,67.489822,31.290174,12.257467,1,0,0,0,24,9.4210396,0,0,0,352.07703,20.098654,0,6.3569999,6.1261058,2.7567475,0,0,6.37115,82.457382,0,287.43689,22.850374,5.513495,12.7644,0,16.663008,6.1261058,10.353119,10.659424,301.15936,2.7567475,65.794373,18.84,0.67094707,399.3916,583.5304,6.2010002,3.5410464,-191.589,-1613.4719,167.54509,-7.7831602,7.7831602,-0.44152999,114.9799,21.578327,-0.65333074,74.929482,0.017527865,-0.88152117,1.1147664,7.4606423,0.27222776,9.8791533,75.582817,3.1476958,-191.8344,-1603.3014,145.69791,-7.9194002,7.9194002,-0.51165003,0.37026578,8429.4268,4.6400557,2.7927566,-176.41653,-1582.8615,135.44086,-8.0055199,8.0055199,-0.64582998,705.72113,407.82568,297.89545,705.72113,0,635.80023,465.31268,109.93024,170.48756,0.57788503,0.42211497,1,0,0.90092278,0.65934354,437.9324,0.94989014,0.1250162,4.2138076,2.460079,1.4899024,412.17188
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mol2680,O=C(N(Nc1ccccc1)c1ccc(N=Nc2ccccc2)cc1)C,186,15,0.46666667,0.875,8,3.6586645,8.9586906,1742,34,18,43,63.832172,1.4844692,18,7,0.15555556,18,45,2,8,0.17777778,25,0,13.832793,11.582904,7.9148927,6.1427345,1,330.39099,25,0,0,20,0,0,0,4,1,0,0,27,17.484917,13.786246,12.220346,8.8433371,0,0.42433795,5.7548876,124,1.3956592,1.6571581,-1.6571581,0.14435624,0.16389953,38.243385,79.814056,0,8.6190128,12.949531,0,0,98.03923,73.529427,18.842079,3.8753545,0,13.566921,0,0.92368907,0.59817433,0.039043859,0.076310948,0.4018257,0.037267089,320.96255,207.85301,13.566921,26.516451,139.62599,12.949531,1.658,-1.66,1.658,-1.66,0.14414957,0.16385542,0.92368907,0.59817433,0.039043859,0.076310948,0.4018257,0.037267089,320.96255,207.85301,13.566921,26.516451,139.62599,12.949531,0.14414957,0.16385542,19.753086,10.364081,6.2823148,13.346126,6.8774076,4.1126032,3.6714699,52.404274,23.275726,9.9299927,3,0,0,1,15,32.409,0,0,9.4210396,250.72737,39.747734,0,5.4819999,3.0017917,23.147013,23.862217,0,0,33.326015,0,247.00458,0,44.353004,10.02847,23.862217,33.326015,3.0017917,0,28.915218,247.00458,5.2587838,33.326015,57.060001,0.7086494,347.479,466.22629,4.9510002,3.1372814,-171.38458,-1211.8602,138.55182,-8.6544704,8.6544704,-0.44800001,87.056984,12.755526,-2.6907439,57.586937,0.048635457,-1.1039164,1.5804404,5.8188639,0.43214458,9.2665806,60.277683,2.7545629,-171.66808,-1206.5219,109.47056,-9.0671501,9.0671501,-0.37864,0.52417564,7280.6431,4.6942992,3.0064914,-155.50662,-1186.3314,108.3129,-8.7016201,8.7016201,-0.49974,620.83887,361.4122,259.42664,588.6861,32.152748,599.22144,430.64822,101.98555,168.5732,0.58213526,0.41786471,0.94821078,0.051789202,0.96518028,0.69365543,367.8898,0.98882455,0.064081453,4.6962476,1.6830213,1.1888229,334.125
mol2686,O=C1C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=C(Oc2cc(OC)cc(O)c21)c1ccc(O)c(O)c1,186.5,16,0.5,1,8,3.7123485,10.686789,6339,86,12,76,116.23656,1.5294284,32,18,0.22499999,12,80,2,18,0.22499999,66,0,23.250021,16.367361,13.401827,8.0450001,0,624.54797,44,0,0,28,0,0,0,0,16,0,0,48,32.032288,17.789646,20.852682,9.751585,0,0.284639,6.5849624,240,1.4368522,5.7952743,-5.7952743,0.038549554,0.067704506,40.002354,132.74805,59.71006,30.768337,101.37608,0,0,80.022194,0,0,0,0,13.566921,84.930397,0.63199335,0.32868993,0.18135315,0.36800668,0.67131007,0.18665351,343.25098,178.51952,98.497322,199.8734,364.60486,101.37608,5.7950001,-5.7930002,5.7950001,-5.7930002,0.038481448,0.067667872,0.63199335,0.30612621,0.18135315,0.36800668,0.69387376,0.18665351,343.25098,166.26462,98.497322,199.8734,376.85977,101.37608,0.038481448,0.067667872,35.310764,14.631945,7.0898933,30.00267,12.383286,5.9838433,8.4439011,83.449379,47.436623,14.202018,13,0,0,9,20,21.07819,0,0,0,267.67007,75.17942,122.10229,-1.5757999,250.46681,5.6876111,112.80175,20.926258,30.233366,40.627296,0,93.459351,0,59.543156,14.23827,67.861771,250.46681,0,106.63392,5.2434282,88.215919,26.613869,68.709885,254.52,0.85675663,543.12439,728.96783,-1.09726,4.2757201,-396.59109,-3885.7664,-447.32968,-9.0415096,9.0415096,-0.60869002,349.58923,159.59224,10.891293,117.01585,0.17859422,-6.0476527,2.61765,25.790567,3.3181498,44.955364,106.01235,4.9634562,-398.41031,-3826.0303,-589.35278,-8.7655401,8.7655401,-0.43983999,0.81266719,14377.75,4.7980256,7.3854041,-368.94611,-3863.6887,-570.72601,-9.1890697,9.1890697,-0.68382001,808.54468,552.16998,239.01492,435.14474,373.3999,3199.825,1384.6134,313.15506,1815.2117,0.68291837,0.29561126,0.53818268,0.46181729,3.9575119,1.7124761,577.92157,1.18813,0.16424946,4.2359338,2.4172537,1.7167268,525.65625
mol2693,S=C1N(N=C(N1N=Cc1sccc1)C(F)(F)F)CN1CCN(CC1)CN1N=C(N(N=Cc2sccc2)C1=S)C(F)(F)F,187,21,0.47619048,0.90909094,11,4.1871176,10.469433,7145,63,10,62,127.88506,2.0626621,20,10,0.15151516,10,66,6,12,0.18181819,50,0,24.500345,12.861443,14.620705,3.9880338,0,666.724,42,0,0,22,0,6,0,10,0,0,4,46,30.070339,14.363597,19.897017,5.2103434,0,0.29547828,6.523562,228,1.1000098,3.5489049,-3.5489049,0.12779997,0.080406807,128.91499,104.35378,62.769024,39.521236,22.381124,0,18.091003,0,57.388817,28.461931,109.13597,0,0,0,0.92912281,0.34147218,0,0.070877165,0.65852779,0.070877165,530.54578,194.98672,0,40.47213,376.03116,40.47213,3.55,-3.5480001,3.55,-3.5480001,0.12788732,0.080326945,0.92912281,0.34147218,0,0.070877165,0.65852779,0.070877165,530.54578,194.98672,0,40.47213,376.03116,40.47213,0.12788732,0.080326945,33.365784,14.186852,8.4369926,28.461769,12.052773,7.1476736,8.167696,77.997864,47.802139,15.065628,8,0,0,0,26,100.45318,0,0,0,407.61441,48.714375,0,3.8108001,0,38.99971,34.428715,109.77982,2.7168026,66.652031,0,102.20476,0,242.70012,15.624,0,174.6685,15.519032,2.7168026,0,102.20476,115.0047,187.36815,133.06,0.96214789,571.01788,692.95374,6.8555198,2.3623452,-383.39557,-3100.615,67.803802,-8.92523,8.92523,-1.14457,128.28732,59.40498,13.681745,55.40387,0.28325742,-0.5160622,-0.44684777,5.1341238,3.0425544,8.5079365,41.722126,3.6786838,-388.26895,-3106.2371,-25.7194,-9.0390902,9.0390902,-1.23616,1.0482037,29416.188,6.6423254,1.4378946,-343.31833,-3003.4133,2.3117299,-9.0698795,9.0698795,-1.66021,896.2251,552.42279,343.80228,871.15009,25.075005,1961.101,1219.8105,208.6205,741.29034,0.61638844,0.38361156,0.97202152,0.027978469,2.188179,1.3610538,579.78296,1.2943348,0.036235552,6.2698584,1.6261663,1.1935076,515.10938
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mol2709,Clc1[nH0]c([nH0]c(CC)c1C)NC(=O)N[S+2]([O-])([O-])c1sccc1,187.5,11,0.45454547,0.83333331,6,3.3195302,8.6139288,1124,32,11,35,73.644753,2.1041358,13,8,0.22222222,11,36,1,8,0.22222222,24,0,14.141713,7.4391575,8.9757242,3.0160019,0,360.84601,22,0,0,12,1,0,0,4,3,0,2,23,16.328062,8.2925291,10.330536,3.7676203,0,0.4530769,5.523562,112,1.8485831,1.9767412,-1.9767412,0.15223959,0.21322912,82.659904,41.842117,0,8.6190128,17.440542,25.92128,10.105608,36.357082,60.58453,16.760487,0,0,0,25.068964,0.75861657,0.42651606,0.077050038,0.24138342,0.57348394,0.16433339,246.82314,138.77106,25.068964,78.536392,186.58847,53.46743,1.975,-1.976,1.975,-1.976,0.15240507,0.21305668,0.75861657,0.42651606,0.077050038,0.24138342,0.57348394,0.16433339,246.82314,138.77106,25.068964,78.536392,186.58847,53.46743,0.15240507,0.21305668,18.340265,7.7134986,4.75,17.391748,7.2952981,4.4838929,5.7671809,44.57431,28.305691,8.7669449,5,0,0,2,10,56.948597,0,0,13.757783,181.73871,58.938034,0,2.59899,16.404997,104.58345,6.6407428,0,5.9423227,18.868406,0,54.17416,0,162.83968,8.5156202,72.033905,33.57106,16.404997,5.9423227,22.981623,69.970787,4.8299561,143.7191,101.05,0.92241633,325.35953,391.19644,1.932,9.1432343,-184.96124,-1155.729,-25.866659,-9.4586096,9.4586096,-1.14039,18.883406,9.3135195,-12.565928,8.6552944,0.026019696,-51.780762,0.088572577,1.7311049,7.475915,-0.93110561,21.221222,9.4270039,-187.27765,-1152.2439,85.959267,-9.7255898,9.7255898,-2.08622,5.681962,6916.9985,4.3782234,7.5189786,-166.52945,-1114.2739,-53.283058,-9.1757698,9.1757698,-1.33092,581.1496,382.51535,198.63423,485.39612,95.753441,755.46777,392.50125,183.8811,362.96655,0.65820462,0.34179536,0.8352344,0.16476557,1.2999542,0.67538762,341.00677,1.2360386,0.027289936,4.6147876,1.6313587,0.76234746,291.9375
mol2712,O=C1C(CC=Cc2ccccc2)(C2CCC1(C)C2(C)C)C1(CC=Cc2ccccc2)C(=O)C2(C)CCC1C2(C)C,188,15,0.46666667,0.875,8,3.5096726,10.411755,4528,87,12,86,97.153671,1.1296939,46,13,0.14285715,12,91,4,15,0.16483517,75,0,25.296741,24.480246,15.42554,15.017291,0,534.784,40,0,0,38,0,0,0,0,2,0,0,45,28.606237,26.606237,18.894302,17.739601,0,0.31237534,6.4918532,238,1.4056934,2.1492345,-2.1492345,0.06854213,0.13780148,136.49236,59.715405,16.917038,0,0,0,0,56.624958,284.05472,0,0,0,27.133842,0,0.95329309,0.63313699,0.046706922,0.046706922,0.36686304,0,553.8045,367.81351,27.133842,27.133842,213.1248,0,2.154,-2.148,2.154,-2.148,0.068245128,0.1378026,0.95329309,0.63313699,0.046706922,0.046706922,0.36686304,0,553.8045,367.81351,27.133842,27.133842,213.1248,0,0.068245128,0.1378026,30.044445,10.284149,3.9029877,24.311306,8.2741575,3.1276414,5.0288897,99.156479,52.203522,16.297581,2,0,0,0,36,27.133842,0,0,0,501.45474,16.917038,0,9.2166004,0,11.375222,47.724434,0,15.192742,0,0,211.71822,148.4968,199.95609,16.429001,47.724434,0,8.8215923,6.37115,0,324.92865,46.661591,199.95609,34.139999,0.65700507,580.93829,813.97235,7.9499998,3.6866834,-266.06491,-3160.2488,57.77335,-8.9373302,8.9373302,0.14139999,457.44418,236.10123,1.2450315,125.04345,0.83394277,-3.3196704,2.1691256,61.004093,0.21036269,32.700336,123.71682,4.5069685,-266.42899,-3075.0278,210.39008,-6.7488098,6.7488098,-2.701,0.82777202,9390.6074,4.1904206,4.0545187,-251.33128,-3120.8762,37.60574,-9.0254097,9.0254097,-0.023940001,765.97931,511.89352,254.08578,752.92291,13.056387,1102.6187,545.77625,257.80774,556.84235,0.66828638,0.33171365,0.98295462,0.017045353,1.4394888,0.7125209,570.90192,0.93552482,0.42473558,2.9961936,2.7265284,1.9526715,571.64062
mol2713,BrC1=C(O)C2CCC(C)(C1=O)C2(C)C,188,5,0.40000001,0.66666669,3,2.0775774,7.3852582,239,31,0,29,42.224342,1.4560118,15,4,0.13333334,0,30,2,4,0.13333334,28,0,10.310987,7.4915638,5.7488632,4.3391519,0,259.14301,14,0,1,11,0,0,0,0,2,0,0,15,10.723615,7.7236147,6.3212028,4.5891519,0,0.61744827,4.9068904,82,2.4519341,0.96242714,-0.96242714,0.2254068,0.37676087,59.715405,10.710728,0,8.458519,10.324173,0,0,61.027477,56.243034,0,0,0,13.566921,7.7675405,0.86103284,0.6084134,0.09364868,0.13896716,0.39158657,0.045318469,196.15517,138.60497,21.334461,31.658634,89.208824,10.324173,0.96600002,-0.96200001,0.96600002,-0.96200001,0.22463769,0.37733889,0.86103284,0.6084134,0.09364868,0.13896716,0.39158657,0.045318469,196.15517,138.60497,21.334461,31.658634,89.208824,10.324173,0.22463769,0.37733889,10.515555,2.7692308,1.0414201,11.043923,2.9198871,1.1013908,2.3033576,34.015896,18.646105,5.7896686,2,0,0,2,10,0,0,0,0,167.92793,16.917038,27.133842,3.1761,0,5.6876111,23.862217,25.385227,4.4107962,8.2985325,0,0,37.736813,145.93214,5.8200798,23.862217,0,29.796022,8.2985325,0,37.736813,5.6876111,145.93214,37.299999,0.90101671,227.8138,287.61176,2.7620001,5.5119953,-112.957,-668.12122,30.10585,-6.4265699,6.4265699,-2.27089,232.52888,125.4255,1.8969526,67.938675,0.12627916,-3.2432914,0.55582249,30.000908,0.047878303,8.4816999,66.041725,5.0209422,-113.04613,-651.35034,30.80164,-6.6511402,6.6511402,-2.9974799,0.81656361,1604.1532,2.4880161,4.9778724,-107.16953,-653.00647,27.39883,-6.3794098,6.3794098,-2.46415,388.14597,202.84294,185.30304,318.49692,69.649048,195.94627,178.26152,17.539902,17.684757,0.52259445,0.47740555,0.82055962,0.17944035,0.50482625,0.45926413,224.60201,1.2187796,0.58172703,1.6607511,1.5443141,1.266672,212.625
mol2714,BrC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc(N(C)C)cc1,188,14,0.5,1,7,3.5910823,8.5684242,1270,31,12,37,65.54306,1.7714339,15,7,0.18421052,12,38,2,8,0.21052632,24,0,13.740901,9.1188021,7.2787175,3.8927345,0,363.215,22,0,1,15,0,0,0,4,2,0,0,23,16.11252,10.543606,10.469234,5.5993195,0,0.4530769,5.523562,108,1.6389109,1.4680701,-1.4680701,0.18474831,0.19088268,65.709763,38.151123,6.7432194,8.6190128,0,6.6995511,0,139.12184,24.509808,0,13.296394,0,33.931049,0,0.87935632,0.62610006,0.10075085,0.12064371,0.37389991,0.019892856,296.15115,210.8591,33.931049,40.6306,125.92267,6.6995511,1.466,-1.4680001,1.466,-1.4680001,0.18485676,0.1907357,0.87935632,0.62610006,0.10075085,0.12064371,0.37389991,0.019892856,296.15115,210.8591,33.931049,40.6306,125.92267,6.6995511,0.18485676,0.1907357,18.340265,8.7408953,5.5514975,14.913397,7.0329928,4.4326639,4.7675366,45.455894,21.584105,8.7930069,1,0,0,1,13,9.4210396,0,0,9.4210396,244.1283,60.772923,0,3.8294001,3.1243138,27.600122,0,50.935009,3.185575,82.457382,0,141.14548,0,54.224335,9.2952099,7.0856161,16.663008,54.059322,3.185575,26.158472,141.14548,2.626277,111.74847,73.449997,0.87977296,336.78177,412.8508,4.6370001,8.1961689,-171.00636,-1054.0822,110.41904,-8.2188501,8.2188501,-1.07265,85.280083,18.631182,-2.0335822,53.728607,0.0017223508,-5.6202526,1.7951167,4.4727821,0.42144561,6.650672,55.762192,8.5812931,-171.06129,-1050.3684,114.84733,-8.7108297,8.7108297,-1.12441,1.1834095,7456.3662,4.5308714,7.6803837,-155.83061,-1028.8579,84.187424,-8.6294899,8.6294899,-1.19252,571.11322,278.65497,292.45822,486.21738,84.895821,408.50821,429.32867,13.80324,20.820467,0.48791549,0.51208448,0.85135025,0.14864972,0.71528411,0.75174004,334.16479,1.1810069,0.0046631442,4.6375422,1.7308532,0.31668487,307.54688
mol2716,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1ccccc1)c1ccccc1,188,11,0.45454547,0.83333331,6,3.2401121,9.371789,1858,47,23,43,68.61853,1.5957798,15,5,0.10869565,23,46,1,5,0.10869565,22,0,15.465205,12.160254,10.021225,6.9820509,0,389.431,28,0,0,22,0,0,0,1,4,0,1,31,19.562267,14.648053,13.587354,10.116157,0,0.39893496,5.9541965,150,1.5715863,2.4321189,-2.4321189,0.13866168,0.19169191,28.926888,63.980789,0,0,8.458519,19.342672,4.1846013,0,176.71181,0,0,0,13.566921,37.918884,0.76359755,0.64628541,0.14581451,0.23640245,0.35371459,0.090587936,269.61948,228.19762,51.485802,83.471596,124.89347,31.985792,2.431,-2.4330001,2.431,-2.4330001,0.13862608,0.19153309,0.76359755,0.64628541,0.14581451,0.23640245,0.35371459,0.090587936,269.61948,228.19762,51.485802,83.471596,124.89347,31.985792,0.13862608,0.19153309,21.240376,9.4276857,4.54179,15.225927,6.6681175,3.1818008,3.6260095,55.929893,25.748104,10.911537,4,0,0,0,19,56.468704,0,0,0,249.9137,36.03175,0,4.4053998,0,73.455894,6.8792672,0,29.804539,12.835588,0,273.28217,0,0,10.37073,81.768028,19.596598,3.1014678,5.9423227,8.6343956,264.64777,5.6876111,6.8792672,77.239998,0.7851606,353.09109,495.98895,4.3979998,3.5198786,-203.83058,-1555.314,46.209648,-9.94841,9.94841,-0.96916997,64.227158,10.40967,-4.3732295,44.694897,0.087968908,-12.978915,-0.72765398,4.5568223,0.52206069,5.2054543,49.068127,4.8484802,-205.48668,-1534.6914,139.31728,-9.6823902,9.6823902,-1.4076,1.6322821,5720.0615,3.832526,3.7661378,-188.85216,-1514.5472,36.385731,-9.9527702,9.9527702,-1.0617599,618.07703,313.10657,304.97046,537.61176,80.46524,761.16205,741.9931,8.1361084,19.168938,0.50658178,0.49341822,0.86981356,0.13018644,1.2315004,1.2004865,380.94681,1.1161979,0.077466741,3.4756002,2.6710875,0.96735853,348.89062
mol2719,FC(F)(F)C(C(=O)Nc1cccc(C)c1)(C(F)(F)F)C(F)(F)F,188,8,0.5,1,4,2.8917079,8.8028803,1044,44,6,31,58.031212,1.8719746,8,7,0.22580644,6,31,1,7,0.22580644,24,0,11.119329,6.809401,5.7263317,3.3213673,0,353.18399,23,0,0,12,0,9,0,1,1,0,0,23,18.267584,7.5604777,10.142865,4.2490187,0,0.42622864,5.523562,122,3.2368398,2.3958497,-2.3958497,0.17570511,0.13561329,19.495708,17.061544,0,8.6190128,0,12.949531,27.136505,45.466026,24.509808,0,107.17772,0,13.566921,0.13689101,0.80519372,0.69121248,0.049629975,0.19480629,0.30878749,0.14517632,222.32982,190.85736,13.703812,53.789848,85.262306,40.086037,2.3970001,-2.398,2.3970001,-2.398,0.17563622,0.13552961,0.80519372,0.69121248,0.049629975,0.19480629,0.30878749,0.14517632,222.32982,190.85736,13.703812,53.789848,85.262306,40.086037,0.17563622,0.13552961,21.043478,6.7188368,3.9837031,16.812277,5.3093886,3.1219451,3.8809962,33.369343,21.190657,6.0118165,1,0,0,1,19,13.566921,0,0,5.6825762,229.16519,19.649082,0,4.6068201,0,46.548084,23.862217,0,3.185575,0,0,70.572739,0,170.72379,6.0406699,23.862217,134.64102,23.278547,3.185575,20.767498,70.572739,5.2587838,33.326015,29.1,1.0996068,276.11966,321.19116,3.48228,3.8914857,-283.68307,-1636.5262,-460.40799,-9.3436098,9.3436098,-0.75168002,41.228321,7.6675344,-17.715677,15.834705,0.00015772422,-5.0029945,0.08154422,2.1912608,2.3799176,15.453118,33.550381,3.9139225,-281.50528,-1616.0752,-414.66287,-9.40308,9.40308,-1.12842,0.48476392,3715,3.2432387,3.8701618,-258.73499,-1568.2335,-478.69,-9.4070501,9.4070501,-1.01284,459.61624,138.33469,321.28156,433.75797,25.85828,331.58826,770.43317,182.94685,438.84491,0.30097869,0.69902134,0.94373941,0.05626059,0.72144592,1.6762531,267.35895,1.500317,0.077154912,3.2011597,1.4539245,0.88917887,235.40625
mol2720,S=C(Nc1ccccc1)N1CC(CC1c1ccccc1)c1ccccc1,188,12,0.5,1,6,3.3517418,9.1320667,1667,38,18,48,63.92878,1.3318496,22,5,0.098039217,18,51,1,5,0.098039217,32,0,15.401127,13.229168,9.4445515,7.5341458,0,358.509,26,0,0,23,0,0,0,2,0,0,1,29,17.769375,15.484917,12.809663,10.340901,0,0.42228913,5.8579812,136,1.411543,1.4939053,-1.4939053,0.089433722,0.17847952,57.531391,68.246178,40.003525,0,0,0,0,37.628201,159.31375,0,0,0,0.13689101,0,0.99962276,0.54312646,0.00037725575,0.00037725575,0.45687351,0,362.72305,197.07884,0.13689101,0.13689101,165.7811,0,1.497,-1.493,1.497,-1.493,0.089512356,0.17883456,0.99962276,0.54312646,0.00037725575,0.00037725575,0.45687351,0,362.72305,197.07884,0.13689101,0.13689101,165.7811,0,0.089512356,0.17883456,19.322235,9.4674559,4.8994083,14.864502,7.2014747,3.6967361,4.1171665,60.249447,27.830553,11.120599,1,0,0,1,21,31.384512,0,0,5.6825762,286.56058,19.866175,0,5.4816999,0,21.419586,0,18.439579,6.37115,0,4.4107962,264.64777,22.850374,47.948776,11.24637,0,3.1243138,0,14.763915,20.767498,283.51617,18.7241,45.192028,47.360001,0.69503945,362.85992,515.81097,5.3629999,5.1788535,-167.11188,-1333.076,118.86695,-8.2976503,8.2976503,-0.16756,95.50248,14.321892,-1.1187019,60.173058,0.2431045,0.5084458,0.59136325,6.5795779,0.23488957,13.593488,61.291759,4.6144843,-168.79005,-1326.1803,115.74748,-8.4954596,8.4954596,-0.09832,0.095872849,6162.1157,4.1458626,5.695859,-154.91649,-1306.1149,113.86221,-8.4730797,8.4730797,-0.66126001,642.10358,403.15335,238.95021,641.49298,0.61056966,603.52057,356.75266,164.20316,246.76791,0.62786347,0.37213656,0.99904913,0.00095088966,0.9399116,0.55559987,395.91956,0.97678059,0.16056271,3.3554263,2.686434,1.3445287,367.03125
mol2725,S=C1Oc2ccccc2N1CSCCCS,188,10,0.5,1,5,3.0437191,7.6667824,473,21,6,29,49.967098,1.7230034,13,6,0.2,6,30,1,6,0.2,23,0,11.284421,6.6378284,7.2921467,2.8273504,1,271.42902,16,0,0,11,0,0,0,1,1,0,3,17,11.380469,7.388905,7.8256984,3.6498299,0,0.56510133,5.0874629,78,1.7883717,1.0902679,-1.0902679,0.1221618,0.28229541,25.592316,62.385845,47.624126,0,0,0,0,54.565872,24.509808,19.760618,26.362989,0,0,2.503756,0.99049103,0.48499984,0.009508946,0.009508946,0.51500016,0,260.80157,127.70304,2.503756,2.503756,135.60229,0,1.089,-1.09,1.089,-1.09,0.12213039,0.28256881,0.99049103,0.48499984,0.009508946,0.009508946,0.51500016,0,260.80157,127.70304,2.503756,2.503756,135.60229,0,0.12213039,0.28256881,12.456747,6.0743804,3.0297265,12.702287,6.2025433,3.0968025,4.9241552,38.63031,23.807692,7.4520826,1,0,0,0,10,31.384512,0,0,0,188.03229,32.587418,0,2.4969001,14.124202,2.7712021,0,51.271866,0,46.107109,0,70.572739,18.868406,85.411743,7.7944999,0,10.999887,3.1243138,5.2434282,2.7567475,89.441139,54.043068,123.51868,83.360001,0.83789504,263.30533,323.94153,3.3269999,5.4438295,-116.91598,-690.61206,38.83585,-8.8933496,8.8933496,-0.75809997,42.585114,18.811756,0.58048767,22.182106,0.0094361231,-2.3783724,0.056579236,2.2914596,0.1849044,-0.76622301,21.601618,5.7466683,-121.65339,-693.52136,8.4293499,-8.8236303,8.8236303,-0.65434003,0.46671459,3760.9597,3.7223845,6.3641977,-109.11332,-668.289,36.583229,-8.9643497,8.9643497,-1.25477,494.34052,312.69992,181.64059,480.28583,14.05469,340.53021,197.98825,131.05931,142.54195,0.63255978,0.36744025,0.97156882,0.028431194,0.68885756,0.40050986,280.379,1.1131268,0.088704191,3.4773514,1.4304521,1.0356683,243.84375
mol2726,[S+2]([O-])([O-])(Nc1ccccc1)c1cc([N+](=O)[O-])cc(c1)C(=O)Nc1ccccc1,188,14,0.5,1,7,3.5124984,9.3384771,2088,42,18,43,77.650871,1.8058343,15,7,0.15555556,18,45,2,7,0.15555556,25,0,15.218754,10.505553,9.5710421,5.8034182,0,397.41098,28,0,0,19,0,0,0,3,5,0,1,30,20.148054,12.656489,13.348174,8.4158163,0,0.38983503,5.9068904,144,1.6268761,2.3055813,-2.3055813,0.12559523,0.13972086,29.060064,82.560509,12.254904,8.6190128,0,23.833683,0,31.209358,98.03923,0,2.5295215,32.016521,47.497971,0.13689101,0.71860528,0.57491523,0.2165866,0.28139472,0.42508474,0.064808123,264.27261,211.42949,79.651382,103.48507,156.32817,23.833683,2.3069999,-2.3050001,2.3069999,-2.3050001,0.12570438,0.13969631,0.71860528,0.57491523,0.2165866,0.28139472,0.42508474,0.064808123,264.27261,211.42949,79.651382,103.48507,156.32817,23.833683,0.12570438,0.13969631,22.68,10.346939,6.4975009,17.048222,7.6894717,4.7896376,4.6818509,53.651894,26.408106,10.418973,3,0,0,2,16,45.583443,0,0,13.757783,215.93161,77.084839,0,3.6479001,0,94.931839,6.6407428,50.935009,27.047791,1.5507339,0,229.36139,0,8.2702427,10.47421,79.119522,0,52.485741,3.185575,42.685989,229.36139,5.2587838,6.6407428,121.09,0.82870996,367.75766,479.55377,3.654,6.9400496,-219.03593,-1582.0048,-0.38389999,-9.4678297,9.4678297,-1.73077,77.152527,15.897409,-15.135099,42.303898,0.25902182,-11.102822,1.5421497,4.1975136,1.5630549,12.952535,57.438999,7.9277425,-220.72688,-1561.8486,144.18587,-9.6002998,9.6002998,-2.31142,1.2562057,7140.2339,4.2387352,6.1889544,-200.28195,-1537.2205,-22.247021,-9.3466501,9.3466501,-1.81148,629.82129,294.1059,335.71542,448.27686,181.54446,678.50232,773.82404,41.609524,95.321747,0.4669672,0.53303277,0.71175241,0.28824759,1.0772933,1.2286406,382.31015,1.1487942,0.13395922,4.0463996,1.7844448,1.4810001,345.9375
mol2728,O=C1NC(C)=C(C(=O)OCCC)C(N1)c1ccccc1O,188.5,10,0.5,1,5,3.0226071,8.5255728,882,33,6,39,62.468678,1.601761,18,8,0.2,6,40,3,8,0.2,31,0,11.972923,9.3009653,6.7751369,4.6118073,0,290.319,21,0,0,15,0,0,0,2,4,0,0,22,15.405413,10.284093,10.040913,5.7676201,0,0.46827638,5.4594316,104,2.1215169,2.140887,-2.140887,0.14993794,0.16791271,43.031178,58.622013,0,17.238026,10.324173,14.708499,17.440542,39.703896,55.51239,0,0,13.566921,13.566921,10.545078,0.72761422,0.45162567,0.12804651,0.27238575,0.54837435,0.14433925,214.1075,132.8952,37.678921,80.152138,161.36444,42.473213,2.1400001,-2.141,2.1400001,-2.141,0.15000001,0.16767865,0.72761422,0.45162567,0.12804651,0.27238575,0.54837435,0.14433925,214.1075,132.8952,37.678921,80.152138,161.36444,42.473213,0.15000001,0.16767865,17.355371,8.0222225,4.260355,13.483584,6.1479397,3.2307999,3.9474411,43.810272,24.829725,7.8108616,3,0,0,3,11,27.133842,0,0,11.365152,171.03447,49.810867,13.566921,2.0688,61.406727,12.57542,34.862103,20.926258,3.185575,5.9423227,0,70.572739,22.850374,95.757675,7.65762,58.724319,25.385227,36.0215,18.353294,0,89.441139,33.501678,66.652031,87.660004,0.75791359,294.25964,383.05026,2.0280001,3.0379937,-167.56613,-1158.8386,-129.87059,-9.1642599,9.1642599,-0.041230001,39.672192,8.1523428,-6.5370102,28.129919,0.004849033,-4.6013508,0.39723456,2.8355975,0.70922112,0.15224688,34.666931,3.0514066,-168.08592,-1146.4749,-133.28702,-9.1171103,9.1171103,-0.14817999,0.60147876,2921.1414,3.1720393,3.1583941,-154.13246,-1135.7073,-139.42851,-8.9942904,8.9942904,-0.18461999,506.53409,337.90686,168.62724,395.69086,110.84324,723.12067,361.03091,169.27962,362.08975,0.66709596,0.33290401,0.78117317,0.2188268,1.4275854,0.71274751,317.59793,1.0474331,0.1985776,2.6531174,2.1507516,1.1822834,277.17188
mol2731,S=C1SC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1CNc1ccc([N+](=O)[O-])cc1,188.5,17,0.47058824,0.8888889,9,3.832968,9.2776918,2420,42,12,40,78.761063,1.9690267,12,6,0.14285715,12,42,5,7,0.16666667,25,0,15.735631,9.4032593,9.055831,4.4700847,0,416.43799,28,0,0,17,0,0,0,4,5,0,2,30,20.258783,11.112519,13.346245,6.4158163,0,0.38983503,5.9068904,144,1.4037067,2.1772141,-2.1772141,0.12457301,0.13720047,66.370842,76.843254,40.003525,0,0,26.348633,0,63.483059,19.760618,0,0,0,81.56591,0,0.71174812,0.44022495,0.21787173,0.28825188,0.55977505,0.070380166,266.4613,164.80959,81.56591,107.91454,209.56625,26.348633,2.1789999,-2.175,2.1789999,-2.175,0.12436897,0.13747126,0.71174812,0.44022495,0.21787173,0.28825188,0.55977505,0.070380166,266.4613,164.80959,81.56591,107.91454,209.56625,26.348633,0.12436897,0.13747126,22.68,10.346939,6.016376,17.884985,8.0829859,4.6685843,5.1630025,52.131516,22.648483,10.472786,2,0,0,1,15,44.951431,0,0,5.6825762,201.27679,111.56196,0,3.3178,0,40.565083,23.862217,119.88077,3.185575,1.5507339,0,141.14548,17.643185,85.681816,10.96965,38.033447,3.1243138,101.87002,4.7363091,26.280993,141.14548,40.91272,77.411568,156.07001,0.89306653,374.37582,466.30121,3.809,4.9386196,-223.3972,-1471.2538,90.052727,-9.2889299,9.2889299,-2.056,79.220932,18.068552,-5.1606646,47.784706,0.03401003,-9.7070675,1.2922269,4.1520376,0.75022548,7.8893991,52.945374,5.5244036,-226.79997,-1465.7239,97.646278,-9.3374996,9.3374996,-1.85788,0.40108469,12599.086,5.500401,4.4343109,-202.9604,-1431.5168,65.337311,-9.6165895,9.6165895,-2.47137,644.19965,370.03525,274.1644,436.55359,207.64607,806.30682,596.30762,95.870834,209.99921,0.5744108,0.4255892,0.67766815,0.32233188,1.2516412,0.9256565,388.23575,1.2067387,0.029569039,5.2070651,1.3315259,0.89538866,345.09375
mol2732,O=[N+]([O-])c1ccc(cc1)C1=NN(c2ccccc2)C(=O)C1,188.5,12,0.5,1,6,3.3331656,8.4612732,987,31,12,32,53.833118,1.682285,11,3,0.088235296,12,34,3,3,0.088235296,19,0,10.969645,8.4032593,6.3528571,4.6891575,0,281.271,21,0,0,15,0,0,0,3,3,0,0,23,14.819627,9.957819,10.147867,6.5993195,0,0.48250595,5.523562,110,1.5207883,1.5016901,-1.5016901,0.18057112,0.18009137,33.040581,64.516922,0,0,0,19.649082,0,51.228157,36.764713,0,9.4210396,0,47.497971,0,0.74382937,0.55284882,0.18120803,0.25617063,0.44715121,0.074962601,194.97141,144.91188,47.497971,67.147049,117.20659,19.649082,1.505,-1.5,1.505,-1.5,0.18006645,0.18000001,0.74382937,0.55284882,0.18120803,0.25617063,0.44715121,0.074962601,194.97141,144.91188,47.497971,67.147049,117.20659,19.649082,0.18006645,0.18000001,15.879017,7.0507812,3.6734693,10.710066,4.65271,2.3834326,2.3728967,39.440723,16.219276,7.6254282,2,0,0,0,12,22.987961,0,0,0,164.32152,66.979233,0,2.7358,3.0017917,15.101148,23.862217,50.935009,3.185575,16.663008,0,158.78867,18.868406,5.513495,7.8178401,30.947832,16.663008,53.936798,3.185575,5.513495,177.65706,8.0155315,0,78.489998,0.79262775,262.11847,354.85889,3.227,3.4893923,-158.19012,-957.83197,83.389549,-8.9338503,8.9338503,-1.6463,62.721722,15.071331,-3.3886495,40.905739,0.00082964241,-3.4600589,1.2274349,3.626543,0.17294466,1.889847,44.294388,3.9800479,-158.51373,-953.63934,64.944962,-9.0876799,9.0876799,-1.6012599,0.80123669,4796.8115,4.1296558,3.5402608,-143.51376,-931.65039,47.63121,-8.9804201,8.9804201,-1.7590899,496.2164,262.48279,233.73363,366.31265,129.90376,395.03659,350.60043,28.749165,44.436161,0.52896839,0.47103164,0.73821145,0.26178855,0.7960974,0.70654744,282.0282,1.0701709,0.0035673035,3.8488562,1.695823,0.22988027,262.82812
mol2733,Clc1[nH0]c([nH0]c(C)c1CCCC)NC(=O)N[S+2]([O-])([O-])c1sccc1,188.5,14,0.5,1,7,3.5443914,8.851181,1490,34,11,41,82.114906,2.0028026,17,10,0.23809524,11,42,1,10,0.23809524,30,0,15.555926,8.8533716,9.9757242,4.0160022,0,388.89999,24,0,0,14,1,0,0,4,3,0,2,25,17.742277,9.7067423,11.330536,4.7676201,0,0.42571631,5.643856,120,1.8088967,2.0830705,-2.0830705,0.14446861,0.20234494,99.721443,41.842117,0,8.6190128,17.440542,25.92128,10.105608,45.058395,69.285843,16.760487,0,0,0,25.068964,0.78173643,0.43402836,0.069670133,0.21826355,0.56597161,0.14859341,281.28729,156.17369,25.068964,78.536392,203.65001,53.46743,2.0810001,-2.082,2.0810001,-2.082,0.144642,0.20220941,0.78173643,0.43402836,0.069670133,0.21826355,0.56597161,0.14859341,281.28729,156.17369,25.068964,78.536392,203.65001,53.46743,0.144642,0.20220941,20.313601,9.087347,5.7619047,19.351698,8.6380777,5.4684172,6.9650612,50.761482,32.67852,9.7315474,5,0,0,2,12,56.948597,0,0,13.757783,213.3557,58.938034,0,3.37919,16.404997,104.58345,6.6407428,0,5.9423227,18.868406,0,54.17416,37.736813,162.83968,9.4390202,72.033905,33.57106,16.404997,5.9423227,22.981623,107.7076,4.8299561,143.7191,101.05,0.88375354,359.8237,440.05481,2.816,4.7174883,-198.47424,-1331.7297,-38.33102,-9.5865097,9.5865097,-0.8689,14.640372,10.475793,-16.920126,6.2649651,0.016184397,-43.810089,0.31260419,2.0273254,2.6984897,-4.4564996,23.185091,5.9723167,-200.85001,-1321.8448,74.508957,-9.8789701,9.8789701,-2.2067699,5.2047205,8718.8486,4.7348976,5.0859118,-179.49951,-1285.85,-64.326027,-9.3287401,9.3287401,-1.11515,624.46417,425.55194,198.91223,539.21515,85.249031,885.57355,414.13525,226.63971,471.43832,0.68146735,0.31853265,0.8634845,0.13651548,1.4181335,0.663185,381.95496,1.2129434,0.042238727,4.7845592,1.5379232,0.98332566,320.625
mol2735,Clc1cccc2cc3c(Cl)cccc3cc12,189,7,0.42857143,0.75,4,2.6550364,7.7195787,396,27,14,24,30.736132,1.2806721,8,0,0,16,26,0,0,0,10,0,9.8865891,7.6188021,5.776628,4.6427345,0,247.12399,16,0,0,14,2,0,0,0,0,0,0,18,11.120955,9.1209555,7.7540202,6.5993195,0,0.58587331,5.1699252,88,1.7581308,0.60025239,-0.60025239,0.10533147,0.13813116,13.456573,34.123089,0,0,0,0,0,53.436695,108.18351,0,0,0,0,0,1,0.77256364,0,0,0.22743638,0,209.19986,161.62021,0,0,47.579659,0,0.60000002,-0.602,0.60000002,-0.602,0.105,0.13787375,1,0.77256364,0,0,0.22743638,0,209.19986,161.62021,0,0,47.579659,0,0.105,0.13787375,11.111111,4.3491125,1.9660494,9.2496605,3.5728524,1.59912,2.0654795,34.334343,9.5856562,6.8816867,0,0,0,0,16,0,0,0,0,203.50551,0,0,5.3523998,0,0,0,0,0,0,0,158.43855,0,78.297287,7.2154002,0,0,0,0,17.29307,141.14548,0,78.297287,0,0.81073099,209.19986,304.81625,5.6040001,0.005830952,-114.8755,-624.35077,51.31432,-8.3206396,8.3206396,-1.18075,51.350109,1.8380196,0.1478572,43.825211,2.741843e-06,-0.17533179,-0.10788798,5.794733,0.012661631,3.1623917e-05,43.677353,0.017117243,-113.21423,-618.50354,47.029709,-8.4177799,8.4177799,-1.2887599,8.840271e-05,2498.6599,3.1797729,0.0072111026,-104.69667,-610.18628,49.83065,-8.3578596,8.3578596,-1.26367,424.10065,157.07854,267.02213,424.10065,0,94.247124,160.74731,109.94359,66.500198,0.37038031,0.62961966,1,0,0.22222818,0.37903106,240.51875,1.0708873,4.250432e-09,2.8508677,1.6529975,0.00018586329,230.76562
mol2736,s1c2ccccc2[nH0]c1C(C#N)=Cc1ccccc1O,189,10,0.5,1,5,3.1339345,8.3483877,825,29,15,30,47.987438,1.5995812,10,4,0.125,16,32,1,5,0.15625,14,1,11.262538,8.6961527,6.851223,4.7320509,0,278.33499,20,0,0,16,0,0,0,2,1,0,1,22,13.949383,10.53517,9.7751884,6.857738,0,0.49991596,5.4594316,104,1.5693735,1.315166,-1.315166,0.16525488,0.2731553,10.884152,55.755085,20.299505,19.760618,10.324173,0,0,40.949314,73.529427,0,17.742489,0,5.6825762,7.7675405,0.90949845,0.55452675,0.051200528,0.090501532,0.44547322,0.039301004,238.92059,145.67134,13.450116,23.774288,117.02354,10.324173,1.314,-1.3150001,1.314,-1.3150001,0.16514459,0.27300382,0.90949845,0.55452675,0.051200528,0.090501532,0.44547322,0.039301004,238.92059,145.67134,13.450116,23.774288,117.02354,10.324173,0.16514459,0.27300382,14.917356,6.8400002,3.4425001,10.289224,4.6167188,2.2868261,2.3751225,40.729931,15.19207,8.2001696,3,0,0,1,14,23.425066,0,0,0,190.93826,23.833683,13.566921,4.0660839,25.385227,16.78553,0,47.661102,4.115149,0,0,147.22098,17.643185,36.521114,8.1210804,0,73.23011,0,25.960323,6.0755024,141.14548,17.643185,31.277687,56.91,0.76650822,262.69489,363.12067,3.9000001,1.7395221,-134.9617,-830.56781,87.33149,-8.9753599,8.9753599,-0.92422998,50.20805,5.7055602,-0.15421373,35.19537,0.0065515437,-3.7147276,-0.77404714,3.8713536,0.09275905,6.2032595,35.349586,2.3476746,-136.58463,-829.83313,64.184509,-9.0855398,9.0855398,-0.96719998,0.032310512,3886.3271,3.7366788,2.7984834,-123.62595,-808.48083,91.494148,-9.2686501,9.2686501,-1.18771,507.6243,284.96735,222.65697,457.77963,49.844681,374.44708,292.79391,62.310371,81.653175,0.56137449,0.43862551,0.9018079,0.098192073,0.7376461,0.57679254,288.50372,1.0869144,0.066515647,4.0362101,1.2264937,1.0409639,256.07812
mol2738,O=C1N(N)C(=CC(C)=C1C#N)c1ccccc1,189,9,0.44444445,0.80000001,5,2.8353698,7.8930888,492,28,6,28,43.691586,1.5604138,11,4,0.13793103,6,29,3,4,0.13793103,19,1,9.3441277,7.4641018,5.1211772,3.9880338,1,225.25099,17,0,0,13,0,0,0,3,1,0,0,18,12.413849,8.8364992,8.1470661,5.6185918,0,0.54234898,5.1699252,86,2.0464292,1.322264,-1.322264,0.21440527,0.20032948,12.796158,32.291866,39.746071,0,0,12.949531,0,35.419662,61.274521,0,17.742489,10.389583,13.566921,0,0.84373558,0.58597279,0.10143462,0.15626444,0.41402724,0.054829817,199.27077,138.39317,23.956503,36.906036,97.78363,12.949531,1.322,-1.323,1.322,-1.323,0.21482602,0.20030235,0.84373558,0.57662153,0.10143462,0.15626444,0.42337844,0.054829817,199.27077,136.18463,23.956503,36.906036,99.992165,12.949531,0.21482602,0.20030235,13.432098,5.7600002,2.7128029,8.6070118,3.576375,1.6421794,1.8107002,34.316723,13.643277,6.5082421,3,0,0,1,11,31.30941,0,0,0,151.18454,19.649082,21.480953,1.5834841,32.774666,8.2605753,23.862217,47.661102,3.185575,6.37115,0,108.61585,0,33.326015,6.3765402,23.862217,34.061146,0,26.158472,35.531414,105.85911,5.2587838,33.326015,70.120003,0.73105758,236.1768,308.11664,1.265,6.410758,-119.44576,-707.7912,75.357819,-9.1332502,9.1332502,-0.95713001,52.807629,3.4744871,2.3752387,37.619324,0.0025880397,-4.3168068,0.73784924,3.4548993,0.68972266,7.5184803,35.244087,5.9005432,-119.63363,-704.84625,62.60228,-9.1787796,9.1787796,-1.06995,0.76190704,2232.2708,3.1480389,6.6271453,-107.87045,-687.98059,66.681763,-9.1196003,9.1196003,-1.15297,448.30444,247.72542,200.29149,397.75507,50.549377,327.49301,264.98563,47.433933,62.50737,0.55258304,0.44677562,0.88724321,0.11275681,0.73051476,0.59108412,245.83472,0.99986571,0.10502116,2.8856728,1.582389,0.93515909,225.28125
mol2741,FC(F)(F)C(C(=O)Nc1ccc(C)c(C)c1)C(F)(F)F,189,9,0.44444445,0.80000001,5,3.0472908,8.3607388,807,30,6,31,56.997013,1.8386133,11,7,0.22580644,6,31,1,7,0.22580644,24,0,10.485436,7.309401,5.4420767,3.6040592,0,299.21399,20,0,0,12,0,6,0,1,1,0,0,20,15.715178,8.0080719,8.9255571,4.5317106,0,0.4689956,5.321928,102,2.7109406,1.9161979,-1.9161979,0.21375753,0.16981696,32.291866,17.061544,0,8.6190128,12.949531,0,18.091003,66.422241,12.254904,0,71.451813,0,13.566921,0.13689101,0.82303697,0.64795548,0.054198314,0.17696303,0.35204455,0.12276472,208.10138,163.83278,13.703812,44.744347,89.012962,31.040535,1.919,-1.918,1.919,-1.918,0.21365294,0.16944735,0.82303697,0.64795548,0.054198314,0.17696303,0.35204455,0.12276472,208.10138,163.83278,13.703812,44.744347,89.012962,31.040535,0.21365294,0.16944735,18.049999,6.405827,5.0578513,14.324557,5.0172586,3.9234624,3.5935004,33.698723,20.861277,6.0477324,1,0,0,1,16,13.566921,0,0,5.6825762,202.41081,19.649082,0,3.9827399,0,38.788567,23.862217,0,10.781946,0,0,52.929554,0,159.16946,6.0145702,23.862217,89.760681,19.929829,6.37115,20.767498,52.929554,5.2587838,66.652031,29.1,0.95974386,252.84573,311.76443,3.1725199,4.735836,-222.36623,-1198.5986,-330.3045,-8.9923,8.9923,-0.31955001,37.602768,6.2956572,-10.089322,19.985655,0.022313073,-6.0325112,0.23742874,2.5384488,1.0905688,8.523263,30.074978,4.5161557,-221.01945,-1184.9305,-303.31595,-9.1812201,9.1812201,-0.57573003,0.77818352,3749.0627,3.5397322,4.9420142,-203.44659,-1152.2424,-341.34259,-9.0570898,9.0570898,-0.47869,460.18243,178.38097,281.80145,430.49988,29.682543,342.31308,540.49518,103.42049,198.18211,0.387631,0.612369,0.9354983,0.064501688,0.74386388,1.1745237,263.19769,1.2848696,0.038487755,3.470938,1.4680147,0.6809389,232.875
mol2744,O=C(Nc1ccccc1CCN(CCc1ccccc1NC(=O)C)C(=O)C)C,189,14,0.5,1,7,3.6571939,9.324688,2291,38,12,55,81.975548,1.4904646,27,14,0.25,12,56,3,14,0.25,41,0,16.619188,13.947229,9.3302422,6.8618073,0,381.47598,28,0,0,22,0,0,0,3,3,0,0,29,20.518297,15.526733,13.363081,8.8482075,0,0.38060221,5.8579812,134,1.8329918,2.3060341,-2.3060341,0.096330404,0.14823426,168.53835,34.123089,0,17.238026,38.848595,0,0,46.329514,73.529427,0,0,0,40.700764,0.27378201,0.80975538,0.38331878,0.097655736,0.19024464,0.61668122,0.092588902,339.75839,160.83348,40.974545,79.823135,258.74805,38.848595,2.302,-2.3050001,2.302,-2.3050001,0.096437879,0.1483731,0.80975538,0.38331878,0.097655736,0.19024464,0.61668122,0.092588902,339.75839,160.83348,40.974545,79.823135,258.74805,38.848595,0.096437879,0.1483731,24.271107,12.639889,8.7293386,18.288328,9.4171677,6.4515114,6.150866,62.429413,35.69059,11.112621,3,0,0,2,17,40.700764,0,0,11.365152,291.32639,52.247696,0,3.23704,0,54.922165,71.586647,36.879158,6.37115,37.736813,0,141.14548,0,105.49154,11.11534,71.586647,3.1243138,0,6.37115,41.534996,178.88228,52.655506,99.978043,78.510002,0.70363653,419.58154,542.14923,2.0699999,6.9257493,-206.87216,-1602.5322,-67.881569,-8.7129002,8.7129002,-0.1487,82.705956,20.602747,-7.6749725,51.712116,0.062050994,-3.8562808,1.1776112,7.1600385,0.67305297,1.9913923,59.387089,6.2215142,-207.3698,-1588.2529,-41.55727,-8.6962299,8.6962299,-0.28130001,1.1382399,8806.0801,4.8046055,7.0714922,-190.41454,-1572.2928,-85.034409,-8.6823702,8.6823702,-0.25871,702.37091,475.87131,226.49963,573.98517,128.38576,1095.4557,522.08167,249.37167,573.37408,0.67752135,0.32247865,0.81721091,0.1827891,1.5596541,0.74331331,433.61053,0.9860844,0.17268798,4.1568727,2.0005801,1.7274194,386.85938
mol2748,[S+2]([O-])([O-])(c1ccccc1)c1c(o[nH0]c1C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C)c1ccc([N+](=O)[O-])cc1,189.5,17,0.47058824,0.8888889,9,3.7667558,10.61027,6074,77,28,67,117.18216,1.7489874,24,13,0.18309858,28,71,3,13,0.18309858,40,0,23.992247,17.71266,14.456198,9.2605247,0,600.60797,43,0,0,30,0,0,0,4,8,0,1,47,30.888176,20.405048,20.53895,12.610957,0,0.28994733,6.5545888,232,1.417159,3.767942,-3.767942,0.089503385,0.12373268,89.616631,98.567757,0,6.6995511,8.458519,26.042223,18.893101,105.26265,80.881119,0,9.4210396,0,61.064888,40.422638,0.71598601,0.54472023,0.18610293,0.28401396,0.4552798,0.097911045,390.44876,297.05234,101.48753,154.88138,248.27779,53.393845,3.7679999,-3.767,3.7679999,-3.767,0.089437366,0.12370586,0.71598601,0.54472023,0.18610293,0.28401396,0.4552798,0.097911045,390.44876,297.05234,101.48753,154.88138,248.27779,53.393845,0.089437366,0.12370586,34.337708,14.829238,7.2916665,25.017967,10.717286,5.2394361,6.2354584,82.519035,41.696968,15.783439,6,0,0,0,23,79.456665,0,0,0,334.81711,113.97326,0,5.29284,0,106.72655,17.879154,71.861267,62.365826,12.835588,0,240.75253,0,102.73479,15.29142,123.71574,38.036175,54.036476,14.641393,14.147891,229.36139,34.359333,106.85732,167.17999,0.81836784,545.33014,733.90961,4.7600002,11.100273,-335.90277,-3068.2627,39.999199,-9.4425898,9.4425898,-1.64496,99.442467,17.825199,-7.8649635,62.428589,0.136824,-17.875019,0.68055236,7.5418539,1.1491762,10.829449,70.293549,12.306523,-338.02347,-3027.1438,107.11133,-9.6835003,9.6835003,-1.69278,2.5646639,16748.09,5.2806463,11.392349,-307.86893,-3004.8511,-15.31188,-9.4860001,9.4860001,-1.63614,885.56622,500.27579,385.29047,694.75531,190.81093,1885.0392,1451.3892,114.98533,433.64999,0.56492192,0.43507808,0.78453231,0.21546771,2.1286259,1.6389391,577.17017,1.1471905,0.26467428,4.5571895,2.6378274,2.3445146,523.54688
mol2750,O=[N+]([O-])c1ccc(NN=C(C)C=C(C)C=Cc2ccccc2)c([N+](=O)[O-])c1,189.5,16,0.5,1,8,3.7984159,9.1813831,2238,37,12,45,75.364113,1.6747582,18,9,0.19565217,12,46,5,12,0.26086956,29,0,14.825487,11.350853,8.0114756,6.1367512,0,366.37698,27,0,0,19,0,0,0,4,4,0,0,28,19.81119,13.242276,12.863081,8.5705166,0,0.39086518,5.8073549,130,1.6794826,2.0153594,-2.0153594,0.14726752,0.12817927,37.847221,73.929771,6.6995511,8.6190128,0,13.399102,0,66.422241,85.784325,0,3.8753545,9.4210396,67.862099,0,0.75744313,0.62420487,0.20671694,0.24255686,0.37579513,0.035839919,283.17749,233.36507,77.283134,90.682236,140.49466,13.399102,2.0150001,-2.0139999,2.0150001,-2.0139999,0.14739454,0.12810327,0.78264254,0.62420487,0.18151754,0.21735746,0.37579513,0.035839919,292.59851,233.36507,67.862099,81.2612,140.49466,13.399102,0.14739454,0.12810327,23.280613,11.869978,8.0995131,16.069223,8.0660925,5.4401374,4.8005872,53.050274,22.849726,10.052632,1,0,0,1,17,9.4210396,0,0,9.4210396,245.18349,94.660301,0,4.9505,0,34.816208,0,101.87002,3.185575,19.848583,0,176.43184,17.643185,74.922272,10.57155,14.171232,16.663008,101.87002,6.37115,26.158472,176.43184,20.399931,66.652031,116.03,0.77006245,373.85971,475.7757,5.0939999,8.852747,-207.31441,-1425.7708,121.42377,-9.2108498,9.2108498,-1.5772001,93.860458,19.415806,-10.142087,52.192654,0.12463257,-9.8859968,2.0822778,5.2892027,4.4456272,14.75588,62.334743,7.254817,-207.75734,-1414.0548,137.20296,-9.5269804,9.5269804,-1.62212,1.0816649,10242.955,5.2874775,8.5563984,-188.37108,-1395.6027,91.255318,-9.2563496,9.2563496,-1.61676,631.46106,326.2352,305.22583,467.97464,163.4864,657.36395,614.72485,21.009369,42.639103,0.51663554,0.48336446,0.74109817,0.2589018,1.0410206,0.97349608,383.32803,1.0577943,0.030678384,4.8547611,1.603388,0.85032338,346.35938
mol2755,N1c2ccccc2NC11CCCC1,190,6,0.33333334,0.5,4,2.4236424,7.1018515,222,17,6,27,35.025246,1.2972313,14,0,0,6,29,0,0,0,23,0,7.6378284,6.6378284,5.0344572,4.0344572,0,174.24699,13,0,0,11,0,0,0,2,0,0,0,15,8.7257681,7.3115549,6.3805399,4.8569369,0,0.67461002,4.9068904,74,1.7566872,0.88276923,-0.88276923,0.14672838,0.30376589,47.52219,17.061544,17.238026,0,0,0,0,41.912434,41.912434,0,0,0,0.27378201,0,0.99834991,0.50686139,0.0016500803,0.0016500803,0.49313861,0,165.64662,84.098648,0.27378201,0.27378201,81.821762,0,0.88599998,-0.88200003,0.88599998,-0.88200003,0.14672686,0.30385488,0.99834991,0.50686139,0.0016500803,0.0016500803,0.49313861,0,165.64662,84.098648,0.27378201,0.27378201,81.821762,0,0.14672686,0.30385488,8.3199997,3,1.3333334,6.8371387,2.4213037,1.0597714,1.2734454,30.895102,16.624899,5.2187729,0,0,0,2,9,0,0,0,11.365152,126.46796,13.399102,0,2.7943001,0,36.0215,0,0,0,0,0,70.572739,75.473625,5.513495,5.4886398,0,0,0,0,41.534996,146.04636,0,0,24.059999,0.68119007,165.92041,255.79791,3.063,2.2516761,-87.357857,-516.40405,40.561588,-7.9036102,7.9036102,0.68093002,54.871544,25.658611,-1.9268458,15.936032,8.3500076e-05,0.23754112,0.038855523,1.7313795,2.1514018,11.506584,17.862879,1.8996981,-87.561722,-515.4433,24.10812,-8.0701704,8.0701704,0.44174999,0.015885411,1163.853,2.5844398,2.0181549,-79.956047,-503.77145,20.59425,-7.89393,7.89393,0.54575998,378.44693,273.76242,104.68452,377.53278,0.9141643,242.55351,92.331741,169.07791,150.22177,0.7233839,0.2766161,0.9975844,0.0024155679,0.64091814,0.2439754,208.19081,0.93024755,0.11536486,2.6485627,1.2282054,0.89959496,187.3125
mol2756,BrC1C(=O)CCC2(C)C1CCC1C3CCC(C(C)CCC(=O)O)C3(C)CCC12,190,14,0.5,1,7,3.4695323,9.3133774,1943,57,0,65,83.910149,1.2909253,37,8,0.11764706,0,68,2,8,0.11764706,66,0,19.340191,16.11252,12.483511,10.717763,1,453.461,28,0,1,24,0,0,0,0,3,0,0,31,20.26722,16.26722,13.181211,10.871811,0,0.39893496,5.9541965,160,1.5189383,1.7636503,-1.7636503,0.14719276,0.18783051,170.95653,0,8.458519,0,10.324173,14.708499,0,69.610504,99.867882,0,0,0,27.133842,7.7675405,0.85340011,0.49991691,0.08536946,0.14659986,0.50008309,0.061230402,348.89343,204.37978,34.901382,59.934055,204.44771,25.032671,1.766,-1.761,1.766,-1.761,0.14722537,0.18796138,0.85340011,0.49991691,0.08536946,0.14659986,0.50008309,0.061230402,348.89343,204.37978,34.901382,59.934055,204.44771,25.032671,0.14722537,0.18796138,21.240376,7.6018324,3.3525095,21.661507,7.7583194,3.4233291,6.0020318,72.36734,43.654659,11.515002,3,0,0,2,23,13.566921,0,0,0,305.4386,23.167019,27.133842,6.0886998,0,13.433075,52.004757,25.385227,26.464777,0,0,0,188.68405,145.93214,11.43558,47.724434,0,51.850002,4.2803254,0,188.68405,13.433075,145.93214,54.369999,0.77583736,408.82748,584.47943,6.1420002,3.5748906,-212.49078,-1923.928,-183.44803,-10.47458,10.47458,-0.13507999,102.32107,23.670874,-2.0713539,47.390285,0.11869146,-6.0998559,0.96279037,12.645651,0.13811427,17.532776,49.461639,3.2462885,-212.8382,-1886.8971,-115.13077,-10.87263,10.87263,-0.36590999,0.64815587,9986.0479,4.6927438,3.4593678,-201.72781,-1902.3051,-179.22069,-10.7323,10.7323,-0.92848003,619.49286,384.67767,234.8152,494.28189,125.21099,679.34076,413.50955,149.86247,265.83121,0.62095577,0.37904423,0.79788148,0.20211855,1.0966079,0.66749686,431.75046,1.0857278,0.12299287,3.6369352,1.6995357,1.2754855,417.65625
mol2758,S(C)C1N=NC(N)=C1C#N,190,5,0.40000001,0.66666669,3,2.1508632,6.3392239,114,12,0,16,28.880585,1.8050365,6,4,0.25,0,16,2,4,0.25,13,1,6.1965222,3,3.7966127,0.75,0,154.19701,10,0,0,5,0,0,0,4,0,0,1,10,7.5604777,3.4391575,4.7912235,1.0749149,0,0.72192812,4.321928,46,2.5050187,0.91848171,-0.91848171,0.17461278,0.41536108,12.796158,0,31.183659,28.428589,0,0,0,20.72374,9.4210396,19.760618,27.163528,0,0,6.6511192,0.95739973,0.53622544,0.042600304,0.042600304,0.46377456,0,149.47733,83.720047,6.6511192,6.6511192,72.408409,0,0.912,-0.91299999,0.912,-0.91299999,0.2258772,0.31106243,0.90183252,0.53622544,0.042600304,0.098167449,0.46377456,0.055567149,140.80171,83.720047,6.6511192,15.326733,72.408409,8.6756124,0.2258772,0.31106243,8.1000004,3.4082839,1.550173,6.3844686,2.6068909,1.1566657,1.6643615,20.100758,9.4992418,3.9265237,2,0,0,2,4,27.163528,0,0,27.163528,73.653175,19.866175,0,-0.26801601,50.785416,2.3279202,0,47.661102,0,52.661663,0,0,0,32.21954,4.09131,0,47.722363,17.888229,20.909227,32.897186,0,2.3279202,63.910713,74.199997,0.8736586,156.12845,175.34195,2.3800001,1.0879362,-74.952232,-323.25894,110.89005,-8.9025002,8.24582,-5.0929899,21.094273,17.598221,-0.74543434,2.1915495,5.4131779e-05,-3.6599338,-1.0686624,0.83281499,0.97813731,1.5402954,2.9369838,2.0769172,-76.562515,-324.74234,82.139687,-9.5187397,8.9745197,-5.6665001,0.12754193,816.26013,2.3083439,2.2424269,-65.112991,-306.17465,108.74214,-9.1230698,8.54597,-5.4815302,324.7262,161.39873,163.32748,305.90866,18.817533,147.19565,149.118,1.92875,1.9223475,0.4970302,0.5029698,0.94205105,0.057948921,0.45329154,0.45921144,164.08443,1.0970231,0.017203726,2.4947548,1.2512181,0.32721946,139.64062
mol2759,O=C(Nc1ccccc1c1o[nH0]c(c2ccccc2)c1c1ccccc1)C,190,11,0.45454547,0.83333331,6,3.2365952,9.2637672,1717,42,23,45,64.032814,1.4229515,18,6,0.125,23,48,1,6,0.125,24,0,14.846614,13.082904,8.7131472,7.3987174,0,354.409,27,0,0,23,0,0,0,2,2,0,0,30,18.639618,15.518297,13.237184,10.52684,0,0.41024774,5.9068904,142,1.5385653,1.8294005,-1.8294005,0.12143307,0.19316122,35.960915,68.623497,6.6995511,17.077532,12.949531,0,0,26.718348,157.94411,0,0,0,13.566921,6.0392504,0.90579391,0.59108984,0.05673416,0.094206072,0.40891016,0.037471913,313.02396,204.26863,19.606171,32.555702,141.31102,12.949531,1.83,-1.829,1.83,-1.829,0.12131148,0.19300164,0.90579391,0.59108984,0.05673416,0.094206072,0.40891016,0.037471913,313.02396,204.26863,19.606171,32.555702,141.31102,12.949531,0.12131148,0.19300164,20.280001,9.6668653,4.7755103,13.445913,6.2983947,3.071192,3.1365805,56.286274,23.211725,10.712671,2,0,0,1,19,24.452183,0,0,5.6825762,259.56152,40.709511,0,5.6339998,0,42.866131,23.862217,0,0,9.7341213,0,267.95245,0,36.082764,10.71147,33.596336,19.596598,0,0,41.715366,247.00458,5.2587838,33.326015,55.130001,0.71221536,345.57965,497.61493,5.2399998,3.769222,-184.00374,-1418.5787,86.434998,-8.8190298,8.8190298,-0.57994998,78.256889,5.8088636,-1.6113563,52.247597,0.0098033305,-2.1532815,0.88254642,5.4338222,0.26267326,13.874261,53.858952,4.5040383,-184.31831,-1409.7417,52.581219,-9.1870499,9.1870499,-0.49821001,0.9384321,5337.9082,3.8809066,3.430995,-169.57013,-1392.6959,73.874939,-8.79389,8.79389,-0.78064001,621.08777,368.32928,252.75847,569.92322,51.164555,674.0426,462.29523,115.57081,211.74734,0.59303904,0.40696096,0.91762108,0.082378946,1.0852615,0.7443316,380.95941,1.0072908,0.12983103,3.371599,2.3918164,1.214857,351.84375
mol2765,O=[N+]([O-])c1ccc(NN=CC=2CCCCC=2C#C)c([N+](=O)[O-])c1,190.10001,12,0.5,1,6,3.4383855,8.7386189,1320,34,6,37,64.843445,1.7525256,14,6,0.15789473,6,38,4,8,0.21052632,27,1,12.189813,8.7151785,6.931807,5.022491,0,314.30099,23,0,0,15,0,0,0,4,4,0,0,24,16.819626,10.250712,11.024076,6.6397595,0,0.43892586,5.5849624,112,1.7978755,1.7878489,-1.7878489,0.1660078,0.14449055,65.332451,37.372517,10.964937,8.6190128,0,13.399102,0,49.268696,15.808495,25.854858,3.8753545,9.4210396,67.862099,0,0.7053653,0.55913752,0.2510998,0.2946347,0.44086248,0.043534879,217.09631,172.09055,77.283134,90.682236,135.68802,13.399102,1.788,-1.7869999,1.788,-1.7869999,0.16610739,0.14437605,0.7053653,0.55913752,0.2510998,0.2946347,0.44086248,0.043534879,217.09631,172.09055,77.283134,90.682236,135.68802,13.399102,0.16610739,0.14437605,19.326389,9.4746094,5.5,13.615295,6.5590973,3.7571952,3.8827846,43.343102,18.476898,8.1732798,1,0,0,1,14,9.4210396,0,0,9.4210396,188.64906,87.960747,0,3.4045081,0,32.05946,17.214357,118.90059,31.488184,23.034157,0,52.929554,75.473625,8.2702427,8.6192503,14.171232,16.663008,101.87002,23.401724,26.158472,128.40317,31.488184,17.214357,116.03,0.80618441,307.77856,389.8624,3.6719999,8.2225628,-182.69785,-1159.579,124.77627,-9.08498,9.08498,-1.67292,52.426884,13.896111,-9.4589844,40.668755,0.0013118684,-10.566938,1.6656884,4.4060531,2.3400106,-8.2110319,50.127739,7.8106298,-183.09976,-1153.027,144.40433,-9.7907896,9.7907896,-1.59935,1.1315384,5912.7095,4.3373094,8.1141462,-165.12057,-1132.7094,97.69249,-9.1129198,9.1129198,-1.7006201,558.12866,296.08163,262.04706,389.84653,168.28218,529.39392,468.27811,34.03455,61.115822,0.53048986,0.46951014,0.69848859,0.30151144,0.94851589,0.83901459,321.13156,1.0923897,0.012865101,3.9987352,1.9166088,0.45355424,287.71875
mol2767,O=C(OC)C1=C(NC(C)=C(C(=O)OC)C1c1cccc(OC)c1O)C,190.5,9,0.44444445,0.80000001,5,2.9397433,9.0680933,1294,46,6,46,71.276756,1.5494947,21,12,0.25531915,6,47,4,12,0.25531915,37,0,14.797856,11.809402,7.5790148,4.6100426,0,347.367,25,0,0,18,0,0,0,1,6,0,0,26,18.723249,12.894823,11.865809,5.9711971,0,0.41335541,5.7004399,126,2.4177051,2.3201239,-2.3201239,0.12570249,0.15387891,122.66685,51.184631,25.536053,0,10.324173,29.416998,0,51.958797,24.509808,0,0,0,27.270733,15.278809,0.7702319,0.33231661,0.11880473,0.22976807,0.66768342,0.11096334,275.85614,119.01815,42.549541,82.29071,239.12871,39.741173,2.322,-2.3210001,2.322,-2.3210001,0.12575366,0.153813,0.7702319,0.33231661,0.11880473,0.22976807,0.66768342,0.11096334,275.85614,119.01815,42.549541,82.29071,239.12871,39.741173,0.12575366,0.153813,21.301775,9.2739229,4.2958579,16.689751,7.1871009,3.3020048,4.7980366,51.594654,31.281347,9.1762304,3,0,0,2,12,27.133842,0,0,5.6825762,222.05183,67.244408,13.566921,1.9816,54.395866,15.490929,69.724205,0,3.185575,118.03625,4.4107962,52.929554,0,77.138885,8.9967499,69.724205,36.385113,18.01075,29.967873,0,52.929554,15.490929,172.80363,94.089996,0.76265323,358.14685,455.47174,2.2019999,3.1402135,-204.79347,-1553.7604,-194.13422,-8.4259901,8.4259901,-0.29677001,78.247025,18.486525,1.0519481,50.131653,0.15230726,-4.5129423,0.73377353,5.3524842,0.59665483,3.3902817,49.079704,2.5373189,-205.48091,-1536.3467,-195.21912,-8.7492199,8.7492199,-0.13223,0.56051666,3880.6121,3.34238,2.8761499,-189.94188,-1528.7238,-198.34015,-8.5724697,8.5724697,-0.38879001,583.16083,441.57773,141.58315,501.1489,82.011963,1025.3435,328.61447,299.99457,696.729,0.75721425,0.24278574,0.85936648,0.14063351,1.7582515,0.56350571,365.39484,1.0529264,0.38648301,2.6012051,2.4714851,1.6171108,329.90625
mol2768,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1ccc(N=Nc2ccccc2)cc1)C,190.5,18,0.5,1,9,3.918263,9.9406204,4100,59,24,57,83.485786,1.4646629,22,7,0.1147541,24,61,4,9,0.14754099,33,0,19.036621,16.392305,11.163063,8.9700851,0,458.521,35,0,0,29,0,0,0,4,2,0,0,39,24.200096,19.501425,17.114193,12.8265,0,0.34185782,6.2854023,186,1.1556146,2.3212163,-2.3212163,0.1152841,0.15438259,15.004698,127.64131,0,0,10.324173,12.949531,0,129.04181,110.29414,18.842079,0,0,19.249496,7.7675405,0.88851899,0.63220066,0.059889495,0.11148103,0.36779934,0.051591534,400.82404,285.19507,27.017036,50.290741,165.91971,23.273705,2.322,-2.325,2.322,-2.325,0.11541774,0.1539785,0.88851899,0.63220066,0.059889495,0.11148103,0.36779934,0.051591534,400.82404,285.19507,27.017036,50.290741,165.91971,23.273705,0.11541774,0.1539785,26.60092,12.697531,6.3579254,17.46833,8.2257614,4.078373,4.1054378,71.713448,29.628553,13.654328,5,0,0,1,21,38.091576,0,0,0,318.37842,61.605358,13.566921,7.842,3.1243138,8.0155315,23.862217,25.385227,3.185575,53.297119,0,322.82074,0,47.109753,13.94078,23.862217,50.111546,28.509541,6.37115,19.027166,317.57733,8.0155315,33.326015,77.620003,0.71959966,451.11478,637.18896,6.5300002,5.6589847,-237.618,-1951.3834,137.58601,-8.6499596,8.6499596,-0.88923001,139.81247,10.115903,-1.1126724,83.638367,0.23930225,-4.7221789,1.8792263,7.8719344,0.74683583,36.067734,84.751038,5.9410672,-237.97148,-1937.3828,93.690979,-8.6118202,8.6118202,-0.91122001,0.56995928,15853.911,5.8801527,5.2634711,-217.14995,-1909.3546,96.453133,-8.6835604,8.6835604,-0.91393,783.9906,437.36624,346.62436,722.2359,61.754673,1015.5644,805.90161,90.741898,209.66281,0.55787182,0.44212821,0.92123032,0.078769661,1.2953783,1.027948,480.36481,1.0272822,0.030208234,5.8885193,2.0832169,1.023455,446.34375
mol2772,S=C1NC(C)=C(C(=O)OC(C)C)C(N1)c1occc1,190.8,8,0.5,1,4,2.8595512,8.2367134,665,27,5,35,60.664303,1.7332658,16,7,0.19444445,5,36,3,7,0.19444445,28,0,11.836241,8.3867512,6.4222174,3.6873927,0,280.34799,19,0,0,13,0,0,0,2,3,0,1,20,13.991199,9.1627722,8.9860706,4.4736323,0,0.5023343,5.321928,96,2.0987556,1.7192158,-1.7192158,0.17053176,0.27097625,58.25465,42.679897,64.492401,0,0,14.708499,0,80.752838,0,0,0,0,13.840703,5.0075121,0.88004172,0.35605311,0.067378461,0.1199583,0.64394689,0.052579835,246.17979,99.601059,18.848215,33.556713,180.13545,14.708499,1.7180001,-1.719,1.7180001,-1.719,0.17054714,0.27108786,0.88004172,0.35605311,0.067378461,0.1199583,0.64394689,0.052579835,246.17979,99.601059,18.848215,33.556713,180.13545,14.708499,0.17054714,0.27108786,15.39,6.6352043,3.7616327,12.937542,5.5204644,3.1044834,3.7590125,41.054688,24.741312,7.5338869,2,0,0,2,9,44.951431,0,0,11.365152,159.26743,48.040707,0,1.8915,36.0215,8.0299854,41.330753,0,5.4488211,15.449669,0,55.192799,3.9819686,145.17007,7.4358401,44.36945,0,36.0215,21.841761,0,55.192799,8.0299854,145.17007,95.589996,0.7883637,279.73651,355.60742,1.423,4.3951769,-149.72501,-991.44354,-47.113468,-8.8568897,8.8568897,-0.63663,26.227015,6.9700942,-0.74173766,17.944506,0.1102148,-2.8824718,0.24589024,1.2333705,0.57571745,-0.27706137,18.686243,4.1466937,-151.65796,-986.23743,-61.202259,-8.99543,8.99543,-0.56458002,0.30180946,2854.8191,3.1911011,5.3211308,-137.77487,-969.54156,-55.125992,-8.8895302,8.8895302,-1.1058,499.46072,379.77878,119.68196,469.20795,30.2528,652.45996,205.73329,260.0968,446.72665,0.76037765,0.23962235,0.93942904,0.060570925,1.3063288,0.41191083,303.98654,1.0683739,0.18007988,2.5982518,2.0789711,1.1025895,262.40625
mol2773,O=C1c2c(c(OC)ccc2OC)C1=O,191,7,0.42857143,0.75,4,2.5049176,7.33916,279,22,6,22,32.888214,1.4949188,8,4,0.17391305,6,23,2,4,0.17391305,15,0,7.7876935,6.1547008,4.0436769,2.4106836,1,192.17,14,0,0,10,0,0,0,0,4,0,0,15,10.292529,6.878315,6.7019072,3.3164966,0,0.61744827,4.9068904,74,2.1179795,1.3175259,-1.3175259,0.17931919,0.26350868,49.995316,55.457207,0,0,16.917038,0,0,24.509808,0,0,0,0,27.133842,5.0075121,0.72596246,0.3164503,0.17953986,0.27403751,0.6835497,0.094497658,129.96233,56.651161,32.141354,49.058392,122.36956,16.917038,1.318,-1.318,1.318,-1.318,0.17905918,0.26327768,0.72596246,0.3164503,0.17953986,0.27403751,0.6835497,0.094497658,129.96233,56.651161,32.141354,49.058392,122.36956,16.917038,0.17905918,0.26327768,10.515555,3.8677685,1.4545455,7.5733685,2.7077577,0.99631399,1.4647748,26.142344,14.493656,4.899128,2,0,0,0,6,27.133842,0,0,0,107.35093,38.841591,0,1.0828,21.999775,11.375222,0,0,54.095581,70.767738,0,35.286369,0,10.486856,4.8207002,47.724434,21.999775,0,16.858006,0,35.286369,11.375222,70.767738,52.599998,0.81300157,179.02072,236.371,0.91399997,7.5900264,-115.72169,-573.59454,-54.780151,-9.2825298,9.2825298,-0.84158999,81.203232,58.295479,1.4951471,25.237209,0.00010577054,-5.451756,-7.4409189,5.1553068,0.066550292,-0.043946881,23.742064,6.9962153,-116.12965,-571.81958,-87.180656,-9.10431,9.10431,-0.88516003,1.4211106,1364.6406,2.6648107,6.4880295,-107.54549,-562.29474,-76.109299,-9.2495298,9.2495298,-0.79965001,378.73062,257.75241,120.97821,251.61855,127.11207,339.71765,159.44928,136.7742,180.26839,0.68056923,0.31943077,0.6643734,0.3356266,0.89699024,0.42100975,198.34055,1.1137263,0.02261612,2.5651805,1.7200427,0.38576871,172.54688
mol2774,FC(F)(F)c1[nH0][nH0](c2OC(N)=C(C#N)C(c21)c1ccccc1)c1ccccc1,191,11,0.45454547,0.83333331,6,3.1274076,9.3849878,1754,50,17,41,72.360466,1.7648895,13,5,0.11363637,17,44,1,5,0.11363637,25,1,14.311986,10.850853,8.2956896,5.9373927,0,382.345,28,0,0,20,0,3,0,4,1,0,0,31,19.88854,12.896976,13.414034,8.329917,0,0.39893496,5.9541965,154,1.6798135,2.2006352,-2.2006352,0.19827037,0.12794122,6.4739256,71.861458,30.187557,19.649082,0,0,9.0455017,26.718348,98.03923,0,62.889435,0,9.1548758,0,0.94551104,0.58919299,0.027408214,0.054488979,0.41080704,0.027080767,315.81903,196.8019,9.1548758,18.200378,137.21753,9.0455017,2.201,-2.201,2.201,-2.201,0.19809178,0.12812358,0.94551104,0.58919299,0.027408214,0.054488979,0.41080704,0.027080767,315.81903,196.8019,9.1548758,18.200378,137.21753,9.0455017,0.19809178,0.12812358,21.240376,8.6257086,4.1259766,14.606047,5.8420644,2.7643356,3.0474811,50.74131,21.71669,9.7653742,2,0,0,1,19,27.163528,0,0,17.742489,231.99002,41.801922,0,4.420784,43.897076,18.439579,0,47.661102,9.1278973,8.0001755,12.170312,179.18858,0,49.694939,9.4422398,0,105.37916,7.7595162,42.955215,35.653934,176.43184,0,0,76.860001,0.82761377,334.01941,461.9848,3.66576,6.4523177,-231.51569,-1651.2469,9.21134,-9.19592,9.19592,-0.81399,66.566101,13.88673,-1.9448092,47.182819,0.020629818,-4.3346238,0.86706769,6.1811047,0.48686656,-1.5722505,49.127628,6.3970866,-230.98038,-1638.0304,-31.121969,-9.3740501,9.3740501,-0.99621999,0.21262223,5235.2886,3.7003484,6.6928043,-209.4614,-1606.3562,-27.371269,-9.2787304,9.2787304,-1.10197,579.03796,284.78165,294.25632,563.06866,15.969284,626.80444,647.65814,9.4746609,20.853729,0.49181861,0.50818139,0.97242099,0.027578993,1.0824928,1.1185073,358.93283,1.1486683,0.13106225,3.391582,2.0097599,1.2278382,332.85938
mol2775,Clc1cccc(c1)CNC1=CC(=O)c2ccccc2C1=O,191,11,0.45454547,0.83333331,6,3.2527549,8.4738064,966,33,12,33,51.958588,1.5745027,12,3,0.085714288,12,35,3,3,0.085714288,20,0,11.853649,9.4032593,6.9083695,5.3296213,1,297.741,21,0,0,17,1,0,0,1,2,0,0,23,14.819627,11.112519,10.147867,7.5075679,0,0.48250595,5.523562,110,1.5340003,1.3909923,-1.3909923,0.14701162,0.20647493,42.914825,45.088024,8.6190128,8.458519,8.458519,0,0,26.718348,103.11137,0,0,0,27.270733,0,0.86798203,0.58047897,0.1007641,0.13201796,0.41952103,0.031253841,234.9101,157.10045,27.270733,35.729252,113.5389,8.458519,1.39,-1.391,1.39,-1.391,0.14676259,0.20632638,0.86798203,0.58047897,0.1007641,0.13201796,0.41952103,0.031253841,234.9101,157.10045,27.270733,35.729252,113.5389,8.458519,0.14676259,0.20632638,15.879017,7.0507812,3.6734693,11.705558,5.1117158,2.6292055,2.849309,42.805515,16.114485,8.3185301,2,0,0,1,15,27.133842,0,0,5.6825762,203.30327,23.61659,0,3.6854,18.01075,11.375222,0,0,57.281158,2.7567475,0,162.28926,0,57.588223,8.2022696,47.724434,0,18.01075,12.313473,3.5006065,177.22824,11.375222,39.148643,46.169998,0.78189802,270.63934,380.79263,3.793,2.5343027,-154.44502,-946.93585,5.67237,-8.9334898,8.9334898,-1.33014,59.479755,9.1928244,0.62248689,45.899605,0.008604642,-2.5529885,1.1768163,3.113127,0.2451987,0.08877869,45.277119,2.205467,-153.81267,-937.85303,4.7122202,-9.23487,9.23487,-1.24378,0.26976794,5315.9678,4.2254391,1.782427,-141.53125,-926.20831,-2.39555,-9.0148897,9.0148897,-1.4095401,523.00775,271.57465,251.43311,464.47992,58.527828,377.48877,349.74347,20.141531,27.745296,0.51925546,0.48074451,0.88809377,0.11190624,0.7217651,0.66871566,302.85553,1.0857791,0.053009141,3.9737825,1.3329957,0.91491228,274.21875
mol2778,ClC(=Cc1ccccc1)c1cc(C=Cc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-],191,14,0.5,1,7,3.5302145,9.4473104,2296,44,18,44,73.504135,1.6705486,15,6,0.13043478,18,46,4,8,0.17391305,24,0,15.821568,12.160254,8.958559,7.2141018,0,406.82498,29,0,0,22,1,0,0,2,4,0,0,31,20.802753,14.648053,13.952397,10.398979,0,0.3796615,5.9541965,146,1.6421711,1.9209778,-1.9209778,0.14891949,0.13446887,0,93.228584,0,0,0,13.399102,0,41.181789,164.38589,0,0,0,67.862099,0,0.78618705,0.71944326,0.17855746,0.21381292,0.28055677,0.035255466,298.79626,273.42978,67.862099,81.2612,106.62769,13.399102,1.921,-1.9220001,1.921,-1.9220001,0.14888079,0.13423517,0.78618705,0.71944326,0.17855746,0.21381292,0.28055677,0.035255466,298.79626,273.42978,67.862099,81.2612,106.62769,13.399102,0.14888079,0.13423517,23.658689,11.571428,6.7383409,16.741529,8.0788679,4.6579809,4.6638832,56.309895,19.330105,11.112074,0,0,0,0,23,0,0,0,0,288.11932,81.2612,0,6.4102998,0,14.171232,0,101.87002,12.7423,0,0,215.21881,52.929554,44.66214,11.52868,14.171232,0,101.87002,12.7423,9.014102,211.71822,52.929554,39.148643,91.639999,0.80006331,380.05746,508.491,7.7249999,5.8799357,-220.44038,-1570.0477,118.28563,-9.6517897,9.6517897,-1.67788,95.466911,7.5945196,-7.5637884,50.980167,0.048683938,-3.8772509,1.4181359,4.9133615,0.43123093,30.512047,58.543957,5.9490991,-219.94003,-1554.6094,131.16389,-9.5846395,9.5846395,-1.86253,1.1097782,8547.8926,4.5838003,6.0816407,-201.43867,-1538.2733,91.273392,-9.68923,9.68923,-1.74836,663.73114,282.94519,380.78592,518.93158,144.79953,543.53772,731.87054,97.840736,188.33284,0.42629489,0.57370508,0.78184009,0.21815991,0.81891251,1.1026613,411.31665,1.1148276,0.028853565,4.4148769,2.3168557,0.74992591,364.92188
mol2779,[S+2]([O-])([O-])(C)c1[nH0][nH0](c2ccccc2)c(N)c1C#N,191,8,0.5,1,4,2.837554,8.0684357,569,28,11,28,53.332909,1.9047468,10,5,0.1724138,11,29,0,5,0.1724138,17,1,10.346984,6.3867512,6.8809032,2.6606836,0,262.293,18,0,0,11,0,0,0,4,2,0,1,19,13.336499,7.5520415,8.4477072,3.8914115,0,0.52150291,5.2479277,94,2.1043158,2.0543945,-2.0543945,0.18904619,0.22951274,0,28.026482,61.524254,20.72374,2.2085397,0,8.6756124,24.509808,52.698551,0,17.742489,0,6.6511192,32.016521,0.80550927,0.52445251,0.15177047,0.19449076,0.47554752,0.042720292,205.22533,133.61848,38.667645,49.551796,121.15862,10.884152,2.052,-2.0539999,2.052,-2.0539999,0.18908381,0.22979552,0.80550927,0.52445251,0.15177047,0.19449076,0.47554752,0.042720292,205.22533,133.61848,38.667645,49.551796,121.15862,10.884152,0.18908381,0.22979552,14.409972,5.5510206,2.9629629,11.001793,4.1651492,2.1947505,2.5457838,34.931931,19.388069,6.7636495,4,0,0,1,8,59.180054,0,0,17.742489,132.93503,33.078526,0,0.729684,32.897186,66.611267,6.8792672,47.661102,3.185575,32.81308,0,90.972672,0,2.3279202,6.5801201,48.171688,49.498936,1.1219065,19.787321,5.0846677,121.11311,0,38.570442,101.77,0.83927476,254.77711,312.52338,0.52899998,9.428978,-138.98186,-825.49927,74.875679,-9.4903498,9.4903498,-0.84543997,33.567146,8.2812243,-8.4943991,14.670366,0.11457169,-24.237568,0.7915374,2.6542528,0.58281749,7.055192,23.164766,9.8675251,-140.53496,-818.34723,173.30043,-9.8503304,9.8503304,-1.78045,2.2073379,2698.2798,3.2073779,9.9078655,-124.73054,-792.78528,51.801369,-9.4942703,9.4942703,-1.1246099,463.27039,251.00334,212.26704,380.2182,83.052193,515.05884,435.99649,38.736305,79.062363,0.54180747,0.45819256,0.82072628,0.17927369,1.1117889,0.94112748,261.76453,1.1556349,0.03968551,2.9102757,1.9437282,0.57976246,226.96875
mol2781,O=[N+]([O-])c1ccc(NN=C(C(=O)O)C2(C)CCC(C(=O)O)C2(C)C)c([N+](=O)[O-])c1,191,13,0.46153846,0.85714287,7,3.4801214,9.4411802,2213,53,6,49,87.195351,1.779497,20,12,0.23999999,6,50,5,13,0.25999999,39,0,15.909172,10.723615,8.5573721,5.8271856,0,408.367,29,0,0,17,0,0,0,4,8,0,0,30,22.145901,11.576985,13.324111,6.7221451,0,0.37091795,5.9068904,152,2.1375048,2.8742085,-2.8742085,0.10692507,0.11517792,71.970306,33.107128,13.399102,8.6190128,20.648346,28.107601,14.708499,29.65753,56.243034,0,13.296394,0,94.995941,15.535081,0.56532431,0.52394271,0.27612874,0.43467572,0.47605726,0.15854697,226.29251,209.72798,110.53102,173.99547,190.56,63.464447,2.8759999,-2.8729999,2.8759999,-2.8729999,0.10674548,0.11521058,0.56532431,0.52394271,0.27612874,0.43467572,0.47605726,0.15854697,226.29251,209.72798,110.53102,173.99547,190.56,63.464447,0.10674548,0.11521058,25.262222,9.6465025,5.0868044,19.459324,7.3567123,3.8508208,4.9364362,54.071861,26.952141,9.6519327,5,0,0,5,13,9.4210396,0,0,9.4210396,177.53242,124.0773,54.267685,2.8826001,0,50.307137,47.724434,152.64047,4.4107962,16.663008,0,52.929554,37.736813,108.24829,10.06921,61.895664,16.663008,157.05127,0,26.158472,90.666367,18.247675,99.978043,190.63,0.85822409,400.28796,475.82794,2.835,7.8408923,-253.08614,-1902.4463,-107.70202,-10.08459,10.08459,-2.0671999,106.46663,25.131516,-7.3874755,54.509914,0.19219011,-14.141847,2.0749755,8.9140186,3.549994,15.644017,61.897388,7.8270431,-253.82695,-1883.7852,-49.10754,-10.52707,10.52707,-2.2097199,1.4552418,7848.3506,4.3839326,7.6243625,-230.48224,-1861.1321,-139.91499,-10.07159,10.07159,-2.05864,584.37366,292.13885,292.23477,283.23285,301.14081,840.19135,839.59052,0.09592545,0.60082275,0.49991792,0.50008208,0.48467764,0.51532239,1.4377639,1.4367357,382.12143,1.1950383,0.10964904,3.6009212,1.8395329,1.1923836,341.71875
mol2782,FC(F)(F)C(C(=O)NC1CCCCC1)C(F)(F)F,191,8,0.5,1,4,2.8834107,8.062602,596,25,0,31,56.745312,1.8304939,13,5,0.16129032,0,31,1,5,0.16129032,30,0,9.3662691,6.1902347,5.5592146,3.6825221,0,277.20798,18,0,0,10,0,6,0,1,1,0,0,18,13.974691,6.2675848,8.121027,3.7271802,0,0.50325835,5.1699252,90,2.6762586,1.8625029,-1.8625029,0.21991377,0.1892693,45.79982,8.5307722,0,8.6190128,12.949531,0,18.091003,17.402626,26.103939,0,71.451813,0,13.566921,0.13689101,0.79903942,0.57786143,0.061548028,0.20096061,0.42213857,0.13941258,177.90799,128.66219,13.703812,44.744347,93.990143,31.040535,1.865,-1.8660001,1.865,-1.8660001,0.21983914,0.18917471,0.79903942,0.57786143,0.061548028,0.20096061,0.42213857,0.13941258,177.90799,128.66219,13.703812,44.744347,93.990143,31.040535,0.21983914,0.18917471,16.055555,5.9698215,4.8979592,14.307379,5.2815623,4.3101969,4.1980729,31.512308,23.047691,5.2420845,1,0,0,1,15,13.566921,0,0,5.6825762,177.49338,12.949531,0,3.1761,18.01075,20.777815,27.844185,0,4.4107962,0,0,0,94.342026,89.760681,5.0615702,23.862217,89.760681,37.940578,3.9819686,0,94.342026,5.2587838,0,29.1,0.98787218,222.65233,280.61118,2.8665199,4.8578925,-212.5117,-1132.1925,-373.82959,-10.49618,10.49618,0.082050003,12.104461,4.4280791,-8.9512033,6.7755632,0.054644819,-4.5751057,-0.16159394,1.2022526,1.0479031,-0.19448531,15.726767,4.88942,-211.2261,-1118.1737,-341.36041,-10.97652,10.97652,-0.1998,0.72334313,2776.3223,3.1646965,4.7459884,-194.54994,-1088.5044,-374.62936,-10.24785,10.24785,-0.28435001,426.64847,216.75745,209.89101,395.43097,31.217487,404.25266,391.65662,6.8664489,12.596036,0.50804698,0.49195305,0.92683089,0.073169112,0.94750756,0.91798437,244.54007,1.3274456,0.12470417,2.9395256,1.1485429,1.0380487,208.82812
mol2783,O=Nc1[nH0]2C=CC=Nc2[nH0]c1c1ccc([N+](=O)[O-])cc1,191,10,0.5,1,5,3.13398,8.3401709,808,32,11,27,49.346401,1.8276445,7,3,0.10344828,11,29,4,3,0.10344828,14,0,10.002265,6.5414519,5.6174016,2.9880338,0,269.22,20,0,0,12,0,0,0,5,3,0,0,22,14.112519,7.8364987,9.7027082,4.2996597,0,0.49991596,5.4594316,106,1.628826,1.4803656,-1.4803656,0.1831724,0.17927343,60.210178,33.885735,6.6995511,0,26.872137,6.6995511,0,47.649975,0,16.965525,0,11.365152,33.931049,0,0.67713994,0.44994357,0.18542825,0.32286006,0.55005646,0.13743183,165.41096,109.9117,45.2962,78.867889,134.36716,33.57169,1.482,-1.48,1.482,-1.48,0.182861,0.17905405,0.67713994,0.44994357,0.18542825,0.32286006,0.55005646,0.13743183,165.41096,109.9117,45.2962,78.867889,134.36716,33.57169,0.182861,0.17905405,14.917356,6.405827,2.9789076,9.4113188,3.9325085,1.7923286,1.8505045,33.69355,14.486449,6.7800255,4,0,0,0,9,39.215939,0,0,0,125.87806,74.202286,0,3.0427999,0,25.770239,17.214357,75.033875,0,36.610088,0,94.158241,17.214357,6.9837604,7.3254399,7.0856161,55.294712,75.033875,0,12.926083,88.215919,17.214357,17.214357,105.43,0.86299384,244.27885,311.96051,2.3929999,9.3286858,-157.01433,-906.83313,139.66393,-9.7183905,9.7183905,-1.70617,56.928776,12.512609,-2.78122,34.897717,0.028065795,-4.0769167,0.44913244,2.8598881,0.25851125,6.1813664,37.678936,9.4176512,-157.3261,-903.27301,109.33412,-9.7437401,9.7437401,-1.70275,1.5187187,3602.9111,3.6582477,9.5331297,-139.41888,-876.78375,98.524803,-9.9713697,9.9713697,-1.76881,452.01001,250.00128,202.00873,306.45334,145.55667,370.50189,298.9729,47.992554,71.528984,0.55308795,0.44691208,0.67797905,0.32202092,0.81967634,0.66142988,251.55441,1.1995322,0.040891681,3.5239794,1.279771,0.71260822,224.4375
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mol2801,Oc1cc2c(c[nH0]cc2Cc2ccccc2)cc1OC,192.5,11,0.45454547,0.83333331,6,3.1442375,8.3463097,812,31,16,35,49.434677,1.4124194,15,5,0.13513513,17,37,0,5,0.13513513,20,0,11.205935,9.9032593,6.4522181,5.0998411,0,265.31198,20,0,0,17,0,0,0,1,2,0,0,22,13.949383,11.53517,9.7751884,7.0824828,0,0.49991596,5.4594316,104,1.6089656,1.3770013,-1.3770013,0.15789518,0.2594445,69.228798,51.184631,16.917038,0,10.324173,0,0,39.836739,61.274521,0,0,0,5.6825762,10.271297,0.90073258,0.44222283,0.06026702,0.099267408,0.55777717,0.039000385,238.44173,117.06513,15.953873,26.278046,147.65465,10.324173,1.377,-1.374,1.377,-1.374,0.15758896,0.25982532,0.90073258,0.40935293,0.06026702,0.099267408,0.59064704,0.039000385,238.44173,108.36382,15.953873,26.278046,156.35596,10.324173,0.15758896,0.25982532,14.917356,6.8400002,3.4425001,10.526089,4.729671,2.345222,2.4892468,42.625896,19.634106,7.9753742,2,0,0,1,15,5.6825762,0,0,0,211.55956,19.420795,13.566921,3.5397699,36.385113,16.78553,0,0,6.37115,54.252274,0,163.07693,0,10.486856,7.9207802,0,53.170643,0,16.858006,5.1459289,176.79941,0,35.383869,42.349998,0.70782435,264.71979,374.82742,3.6600001,3.398262,-140.05069,-914.67609,-6.9243999,-8.6939898,8.6939898,-0.66455001,70.54969,11.283116,1.4030316,52.009315,0.0016688157,-3.9764788,0.65383834,5.7316976,0.39358926,0.87005544,50.606285,3.248302,-140.31989,-908.87622,-12.04404,-8.6139002,8.6139002,-0.72431999,0.52961594,3307.8003,3.530947,3.4406023,-129.81857,-898.25891,-10.53056,-8.8558302,8.8558302,-0.72658998,493.90823,335.75217,151.09737,433.44028,60.467964,462.33072,207.60777,184.6548,254.72295,0.6797865,0.30592194,0.87757248,0.12242753,0.93606603,0.42033672,292.62564,1.0030106,0.085716739,3.3695316,1.7456751,0.98651195,264.51562
mol2803,O=C(O)C(CCCC(C)C)C1=CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1,192.5,15,0.46666667,0.875,8,3.6225669,9.5066099,2470,58,0,74,86.147705,1.1641582,44,12,0.15584415,0,77,2,12,0.15584415,75,0,19.699652,18.396976,12.762918,12.076988,0,416.646,30,0,0,27,0,0,0,0,3,0,0,33,21.681435,18.681435,14.164375,12.432324,0,0.37824166,6.044394,168,1.440727,2.0329366,-2.0329366,0.13121095,0.19245002,170.61543,13.4357,0,0,20.648346,14.708499,0,78.311821,106.85678,0,0,0,13.566921,15.535081,0.85136724,0.49407697,0.067105003,0.14863276,0.50592303,0.081527762,369.21973,214.2706,29.102001,64.458847,219.40799,35.356846,2.0380001,-2.0339999,2.0380001,-2.0339999,0.1310108,0.19223206,0.85136724,0.49407697,0.067105003,0.14863276,0.50592303,0.081527762,369.21973,214.2706,29.102001,64.458847,219.40799,35.356846,0.1310108,0.19223206,23.168043,8.7412529,4.0833335,21.865988,8.2329874,3.8402958,6.0007467,79.264893,49.059109,12.113511,3,0,0,3,26,0,0,0,0,331.25403,14.708499,40.700764,6.4534001,25.385227,7.7454643,30.330866,25.385227,26.464777,3.185575,0,17.643185,207.55246,133.30406,12.10146,23.862217,25.385227,51.850002,9.6542244,0,225.19565,7.7454643,133.30406,57.529999,0.66111082,433.67859,630.22107,6.3080001,3.6763268,-218.02731,-2087.2195,-203.76042,-9.7021503,9.7021503,0.61574,99.94091,25.983368,-0.22786988,57.424335,0.026484955,-5.5714135,0.48305836,11.804103,0.14849579,4.2195601,57.652206,3.4817555,-218.72362,-2053.3826,-130.59074,-10.02681,10.02681,0.31558001,0.52868122,9897.8701,4.8740196,3.0788798,-206.49994,-2067.0442,-174.91313,-9.8141098,9.8141098,0.49621999,698.95752,513.89642,185.0611,594.75763,104.19991,1047.3209,376.41428,328.83536,670.90668,0.73523271,0.26476729,0.85092098,0.14907902,1.4984043,0.53853667,478.87381,0.92820048,0.074882187,4.6749783,1.7848032,1.2792896,448.875
mol2806,Brc1ccc(cc1)C=C1N=C(OC1=O)c1ccccc1,192.5,12,0.5,1,6,3.2958593,8.3204279,875,27,12,30,47.987438,1.5995812,10,2,0.0625,12,32,3,3,0.09375,17,0,12.001174,8.7735023,6.8509674,4.809401,0,328.16501,20,0,1,16,0,0,0,1,2,0,0,22,13.949383,10.53517,9.7203465,6.932653,0,0.49991596,5.4594316,104,1.4843547,1.3098967,-1.3098967,0.24323471,0.19625764,4.4607477,42.653858,6.6995511,12.949531,0,0,14.708499,38.973251,129.40918,0,0,5.6825762,16.070677,0,0.86575592,0.70003748,0.080090657,0.1342441,0.29996255,0.054153435,235.14612,190.13568,21.753254,36.461754,81.472191,14.708499,1.3099999,-1.309,1.3099999,-1.309,0.24351145,0.19633308,0.86575592,0.70003748,0.080090657,0.1342441,0.29996255,0.054153435,235.14612,190.13568,21.753254,36.461754,81.472191,14.708499,0.24351145,0.19633308,14.917356,6.8400002,3.8144045,11.430979,5.1621175,2.8467069,2.9504025,40.581928,16.416071,8.1271963,2,0,0,0,14,19.249496,0,0,0,208.37909,36.861336,0,3.8669,0,12.560065,34.862103,0,6.37115,19.542276,0,161.84377,17.643185,45.954094,8.1913996,34.862103,16.78553,0,9.1278973,3.0551045,158.78867,30.203249,45.954094,38.66,0.88206339,271.60788,372.04242,4.744,3.3271787,-146.76849,-855.64856,40.407959,-9.35812,9.35812,-1.27923,56.500103,13.838078,0.65422076,34.815769,0.0066079409,-1.5380592,-0.26883236,2.6490707,0.13406307,5.4594092,34.161549,3.2405841,-146.74449,-853.46399,9.7869701,-9.2947502,9.2947502,-1.23632,0.54651082,6883.8286,4.5800362,2.6592917,-136.62192,-839.57904,24.221689,-9.4209099,9.4209099,-1.30848,528.97491,233.07814,295.89676,467.12613,61.848755,305.33237,387.32886,62.818626,81.996506,0.4406223,0.55937773,0.8830781,0.11692191,0.57721519,0.73222542,295.04285,1.2327616,0.038054205,4.1409788,1.2252964,0.80780095,266.20312
mol2808,O=C1CCC2CCC1(C)C2(C)C,193,4,0.25,0.33333334,3,1.8640336,6.9308162,157,24,0,30,34.094318,1.1364774,18,3,0.096774191,0,31,1,3,0.096774191,30,0,8.3140259,7.9057775,5.0164027,4.8122783,0,166.26399,12,0,0,11,0,0,0,0,1,0,0,13,8.9831276,7.9831276,5.4829988,4.9056487,0,0.68129086,4.7004399,70,2.3762324,0.65296757,-0.65296757,0.21397159,0.45455655,85.478264,0,8.458519,0,0,0,0,26.103939,56.243034,0,0,0,13.566921,0,0.92853898,0.505207,0.071461007,0.071461007,0.49479297,0,176.28375,95.913895,13.566921,13.566921,93.936783,0,0.65600002,-0.65399998,0.65600002,-0.65399998,0.21341464,0.45412844,0.92853898,0.505207,0.071461007,0.071461007,0.49479297,0,176.28375,95.913895,13.566921,13.566921,93.936783,0,0.21341464,0.45412844,8.5917158,2.2727273,0.87890625,7.9262309,2.0800889,0.79939747,1.3739387,32.164272,20.635727,4.9250817,1,0,0,0,10,13.566921,0,0,0,153.66786,8.458519,0,2.7918,0,5.6876111,23.862217,0,4.4107962,0,0,0,75.473625,99.978043,4.8853002,23.862217,0,4.4107962,0,0,75.473625,5.6876111,99.978043,17.07,0.64945936,189.85068,256.00369,2.342,2.8816626,-85.763901,-545.86591,-64.432259,-10.11527,10.11527,1.01376,270.83295,157.38705,-0.032206021,58.805302,0.11281551,-1.0674604,0.88610661,44.571835,0.0039700642,9.3701267,58.777447,4.0742149,-85.835815,-523.75781,69.801788,-6.67381,6.67381,-2.88411,0.58369797,760.30341,2.1384268,2.707736,-81.339233,-535.35242,-64.025558,-10.36064,10.36064,0.93431997,350.49899,253.76509,96.733917,315.62155,34.877434,166.46989,63.263981,157.03117,103.20592,0.72401088,0.27598915,0.90049207,0.099507943,0.47495112,0.18049689,198.01854,0.91017842,0.48746806,1.7026657,1.4588662,1.1887827,182.67188
mol2811,FC(F)(F)C(C(=O)Nc1ccc(C)cc1C)C(F)(F)F,193,9,0.44444445,0.80000001,5,3.0166256,8.3667326,796,30,6,31,56.997013,1.8386133,11,7,0.22580644,6,31,1,7,0.22580644,24,0,10.485436,7.309401,5.4420767,3.6040592,0,299.21399,20,0,0,12,0,6,0,1,1,0,0,20,15.715178,8.0080719,8.9255571,4.5317106,0,0.4689956,5.321928,102,2.7531238,1.917297,-1.917297,0.21363498,0.16960336,32.291866,17.061544,0,8.6190128,12.949531,0,18.091003,51.958797,26.718348,0,71.451813,0,13.566921,0.13689101,0.82303697,0.64795548,0.054198314,0.17696303,0.35204455,0.12276472,208.10138,163.83278,13.703812,44.744347,89.012962,31.040535,1.92,-1.921,1.92,-1.921,0.21354167,0.16918272,0.82303697,0.64795548,0.054198314,0.17696303,0.35204455,0.12276472,208.10138,163.83278,13.703812,44.744347,89.012962,31.040535,0.21354167,0.16918272,18.049999,6.405827,5.0578513,14.324557,5.0172586,3.9234624,3.5935004,33.698723,20.861277,6.0477324,1,0,0,1,16,13.566921,0,0,5.6825762,202.41081,19.649082,0,3.9827399,0,38.788567,23.862217,0,10.781946,0,0,52.929554,0,159.16946,6.0145702,23.862217,89.760681,19.929829,6.37115,20.767498,52.929554,5.2587838,66.652031,29.1,0.95974386,252.84573,311.76443,3.1725199,5.7271304,-222.36073,-1226.5309,-319.84555,-9.2632999,9.2632999,-0.48392999,49.263817,13.53599,-10.996167,16.57139,0.19541934,-4.4200196,0.073974736,2.1786935,1.0736825,16.708351,27.567558,5.5006213,-221.01666,-1214.9646,-301.83908,-9.5369301,9.5369301,-0.74768001,0.87562484,3068.7856,3.2025235,5.961782,-203.44569,-1179.2628,-314.61063,-9.34235,9.34235,-0.64174998,448.72528,171.57965,277.14563,412.06299,36.662304,329.43292,532.39673,105.56597,202.96381,0.38237128,0.61762875,0.91829675,0.081703231,0.73415285,1.1864648,260.36118,1.3509486,0.096495733,2.88099,1.6993775,0.89494389,221.48438
mol2813,[Cl+3]([O-])([O-])([O-])O.[Cl+3]([O-])([O-])([O-])O.N1C(C=Cc2ccccc12)=CC(c1ccccc1)c1ccc(N(C)C)cc1,193,13,0.92307693,12,1,3.4401228,9.286974,1918,42,18,63,110.2608,1.7501714,26,8,0.125,18,64,2,9,0.140625,44,0,21.373873,14.814955,13.079123,7.6694436,0,553.39496,37,0,0,25,2,0,0,2,8,0,0,38,27.639618,17.35516,17.20351,10.898979,0,0.30937752,6.2479277,182,1.9169724e-08,1.995273,-1.995273,0.066952333,0.14044663,49.956356,68.246178,58.748859,0,0,0,0,199.28609,147.05885,0,20.789064,0,0.13689101,0,0.99974847,0.67485458,0.00025153509,0.00025153509,0.32514542,0,544.08539,367.2709,0.13689101,0.13689101,176.95139,0,1.9910001,-1.995,1.9910001,-1.995,0.06730286,0.14035088,0.99974847,0.67485458,0.00025153509,0.00025153509,0.32514542,0,544.08539,367.2709,0.13689101,0.13689101,176.95139,0,0.06730286,0.14035088,33.207756,15.699537,14.271605,28.146341,13.24272,11.99654,10.073895,74.312614,40.171383,13.761662,8,0,2,3,24,97.163475,0,29.481501,5.6825762,359.05051,20.098654,32.387825,4.0805001,50.624241,18.01075,151.0914,0,9.5567245,68.551125,4.4107962,264.64777,17.643185,5.513495,12.47923,151.0914,47.499924,3.1243138,16.724268,23.524246,264.64777,17.643185,65.794373,158.14999,0.83330071,544.22229,664.09998,8.3219995,6.3033514,-314.2764,-2459.4878,560.02783,-7.8386102,7.8386102,-4.4211202,98.914612,14.211018,-2.261132,68.882233,0.4290573,-1.8105859,1.0184911,7.984901,9.3713055,6.3889084,71.143364,4.1056671,-313.24756,-2319.4172,684.76709,-7.8782101,7.8782101,-2.9423001,0.27226338,22672.109,6.400713,14.894296,-288.68155,-2442.9309,18.81278,-8.2824497,8.2824497,-6.1544399,862.98138,377.93918,485.04224,860.55841,2.4229934,752.47687,967.65924,107.10307,215.18237,0.4379459,0.5620541,0.99719232,0.0028077005,0.87195027,1.121298,547.7417,1.1618699,0.056791589,5.4749484,2.1671233,1.3047342,476.29688
mol2815,O=[N+]([O-])c1ccc(C=Cc2ccccc2C=NNc2ccccc2)c([N+](=O)[O-])c1,193,16,0.5,1,8,3.778312,9.407793,2580,42,18,45,74.894722,1.6643271,16,7,0.14893617,18,47,4,9,0.19148937,25,0,15.134888,11.660254,8.5847425,6.6754265,0,388.383,29,0,0,21,0,0,0,4,4,0,0,31,20.639618,14.070704,14.041714,9.6573982,0,0.3796615,5.9541965,144,1.4429507,2.0728316,-2.0728316,0.13731396,0.1246253,37.908909,86.500305,0,8.6190128,0,13.399102,0,51.228157,98.03923,0,3.8753545,9.4210396,67.862099,0,0.75936985,0.61144733,0.20507491,0.24063013,0.3885527,0.035555229,286.17096,230.42587,77.283134,90.682236,146.42732,13.399102,2.073,-2.0710001,2.073,-2.0710001,0.13748191,0.1245775,0.75936985,0.61144733,0.20507491,0.24063013,0.3885527,0.035555229,286.17096,230.42587,77.283134,90.682236,146.42732,13.399102,0.13748191,0.1245775,23.658689,12.142772,7.2772012,15.774059,7.9680443,4.7192883,4.3340826,55.236687,20.663313,10.748611,1,0,0,1,20,9.4210396,0,0,9.4210396,256.30011,87.960747,0,5.1194,0,32.05946,17.214357,101.87002,9.5567245,16.663008,0,211.71822,35.286369,8.2702427,11.27795,14.171232,16.663008,101.87002,9.5567245,26.158472,211.71822,35.286369,17.214357,116.03,0.77842468,376.85321,498.93457,6.4380002,5.4352059,-217.19368,-1519.827,151.83704,-8.5248604,8.5248604,-1.84394,96.077766,12.433214,-6.8760362,57.050087,0.034615401,-6.4212799,1.8410306,5.3372345,0.69460881,19.38159,63.926121,4.5592618,-217.57347,-1510.6616,163.13725,-8.7470999,8.7470999,-1.98507,1.0822834,10162.016,5.1151671,5.3687797,-197.27589,-1486.1351,120.42661,-8.7353201,8.7353201,-1.92348,663.83734,323.68646,340.15085,500.42465,163.41266,671.00201,704.45239,16.46439,33.450378,0.48759907,0.51240093,0.75383627,0.24616371,1.0107929,1.0611823,399.83957,1.0642908,0.007391063,4.4843721,2.5438936,0.38552728,364.92188
mol2817,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Cc1ccccc1)C=Cc1ccccc1N,193,14,0.5,1,7,3.5615249,9.4430704,2348,44,18,46,73.734596,1.602926,17,7,0.14583333,18,48,4,9,0.1875,26,0,15.265024,12.160254,8.6802874,7.2141018,0,387.39499,29,0,0,22,0,0,0,3,4,0,0,31,20.802753,14.648053,13.952397,10.398979,0,0.3796615,5.9541965,146,1.6008689,2.1144559,-2.1144559,0.13462912,0.14272332,6.6995511,88.708839,17.238026,0,0,13.399102,0,53.436695,122.54904,0,0,0,67.862099,6.6511192,0.76652873,0.66525728,0.1978869,0.23347127,0.33474272,0.035584383,288.63214,250.49895,74.513214,87.912315,126.04552,13.399102,2.115,-2.1129999,2.115,-2.1129999,0.13475177,0.14292476,0.76652873,0.66525728,0.1978869,0.23347127,0.33474272,0.035584383,288.63214,250.49895,74.513214,87.912315,126.04552,13.399102,0.13475177,0.14292476,23.658689,11.571428,6.7383409,15.85068,7.6315699,4.3926258,4.171227,56.56348,20.43652,10.883965,0,0,0,1,21,0,0,0,17.742489,254.01764,87.960747,0,5.4260001,32.897186,14.171232,0,101.87002,12.7423,0,0,194.07503,70.572739,8.2702427,11.49032,14.171232,0,101.87002,12.7423,8.2702427,226.97221,70.572739,0,117.66,0.76378173,376.54446,507.20642,6.3800001,4.6401081,-214.41681,-1562.3977,119.78981,-8.5383501,8.5383501,-1.50907,107.99857,11.185059,-7.3984337,52.161816,0.082608312,-2.9123363,1.3661783,5.2411175,1.7809938,37.961792,59.560249,6.0879164,-214.7856,-1543.5784,137.78049,-8.9907799,8.9907799,-1.5316,1.2483461,8825.3516,4.7729735,5.0878081,-196.08675,-1530.7621,94.63269,-8.6136103,8.6136103,-1.5990601,661.23853,334.16159,327.07693,512.42468,148.81383,706.75177,691.11359,7.084651,15.638191,0.50535709,0.49464288,0.77494681,0.22505318,1.0688303,1.0451804,397.01978,1.0727448,0.026005305,4.6424093,2.1367013,0.74864239,361.125
mol2822,ClCc1c(C)c(C)c(CCl)c(C)c1C,193.5,7,0.42857143,0.75,4,2.4110274,7.3563838,273,25,6,30,38.187168,1.2729056,16,6,0.2,6,30,0,6,0.2,24,0,10.682,8.4142132,5.8106742,4.2071066,1,231.166,14,0,0,12,2,0,0,0,0,0,0,14,10.878315,8.878315,6.5401111,5.1258979,0,0.59167278,4.8073549,68,2.8464475,0.6209656,-0.6209656,0.07750123,0.19385727,90.271217,0,0,0,0,0,0,88.241951,0,59.163895,0,0,0,0,1,0.62019384,0,0,0.37980619,0,237.67706,147.40584,0,0,90.271217,0,0.62400001,-0.62,0.62400001,-0.62,0.07692308,0.19354838,1,0.62019384,0,0,0.37980619,0,237.67706,147.40584,0,0,90.271217,0,0.07692308,0.19354838,12.071428,4.6799998,2.0204082,12.433303,4.8318233,2.0897577,4.2911091,36.148689,18.331312,6.4202323,0,0,0,0,14,0,0,0,0,226.28833,0,0,4.9306798,0,0,0,0,19.113449,0,0,0,0,249.96822,6.4913998,0,0,0,19.113449,0,38.366875,0,211.60135,0,0.75210935,237.67706,307.35687,4.5380001,0.0073484695,-108.64359,-628.29907,-29.279369,-9.0897398,9.0897398,-0.18265,46.294804,2.8469303,-0.4643237,34.990875,0.034230605,-0.83042687,0.37754378,6.8082905,0.011050805,1.2369343,35.4552,0.023494679,-107.15034,-620.36145,-14.31448,-9.4865904,9.4865904,-0.79373002,0.0019487606,2079.4062,2.9992158,0.015165751,-99.870712,-616.84247,-26.96036,-9.1924105,9.1924105,-0.29197001,427.02991,218.08321,208.9467,427.02991,0,136.08392,129.54697,9.1364918,6.5369573,0.51069772,0.48930228,1,0,0.31867537,0.30336741,253.02168,0.98375052,0.091372952,2.1609576,2.1391315,0.65321344,234.98438
mol2823,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NC(C)CC)C,193.5,11,0.45454547,0.83333331,6,3.1591849,9.0366211,1368,44,12,47,66.719513,1.4195641,22,8,0.1632653,12,49,3,9,0.18367347,34,0,14.730498,12.98061,8.511096,6.9307394,0,334.41901,25,0,0,21,0,0,0,2,2,0,0,27,17.974327,14.68987,12.040913,9.0697155,0,0.42433795,5.7548876,130,1.8275639,1.8120179,-1.8120179,0.14767277,0.19776601,58.973297,66.720024,0,0,10.324173,12.949531,0,82.96138,92.2771,0,0,0,19.249496,7.7675405,0.8568123,0.57586145,0.076922849,0.14318769,0.42413855,0.066264838,300.93179,202.25552,27.017036,50.290741,148.96703,23.273705,1.812,-1.814,1.812,-1.814,0.14790288,0.19735391,0.8568123,0.57586145,0.076922849,0.14318769,0.42413855,0.066264838,300.93179,202.25552,27.017036,50.290741,148.96703,23.273705,0.14790288,0.19735391,19.753086,8.792244,4.1352797,14.091189,6.1764011,2.8715475,3.4813135,55.433445,28.308554,9.9690256,3,0,0,1,16,19.249496,0,0,0,257.42691,41.506702,13.566921,4.8934002,3.1243138,8.0155315,27.844185,25.385227,3.185575,19.971104,0,164.03209,18.868406,105.49154,10.24408,23.862217,16.78553,28.509541,10.353119,10.756924,177.65706,8.0155315,99.978043,52.900002,0.69530916,351.22253,480.96448,4.2870002,4.4799576,-175.39397,-1348.379,10.72663,-8.80478,8.80478,-0.75187999,100.98814,12.071491,0.24234539,58.315815,0.10468917,-1.1014206,2.0317395,5.5099216,0.33480987,22.954489,58.073467,4.7736712,-175.79253,-1340.6771,-6.3011699,-8.8080702,8.8080702,-0.7888,0.51719314,5053.4253,3.8872948,4.2909789,-162.11264,-1323.369,-17.84655,-8.7296,8.7296,-0.78109002,610.22314,386.33041,223.89272,554.82294,55.400166,700.0307,406.14139,162.43768,293.88931,0.63309693,0.36690304,0.90921324,0.09078674,1.1471717,0.66556209,376.10489,0.97743142,0.097935222,3.7898316,2.2055495,1.1860129,342.14062
mol2824,O=[N+]([O-])c1ccc(NN=CC=2CCCCC=2CC)c([N+](=O)[O-])c1,193.5,12,0.5,1,6,3.4383855,8.7386189,1320,34,6,41,69.99762,1.7072591,18,7,0.16666667,6,42,4,8,0.19047619,32,0,12.819569,9.3449354,7.4537921,5.544476,0,318.33301,23,0,0,15,0,0,0,4,4,0,0,24,16.819626,10.250712,11.024076,6.6397595,0,0.43892586,5.5849624,112,1.7974366,1.7862442,-1.7862442,0.16615695,0.14462036,84.450836,37.372517,6.6995511,8.6190128,0,13.399102,0,57.970009,20.956217,0,3.8753545,9.4210396,67.862099,0,0.70806593,0.51536202,0.24879824,0.29193407,0.48463795,0.04313584,219.9435,160.08472,77.283134,90.682236,150.54102,13.399102,1.786,-1.785,1.786,-1.785,0.1662934,0.14453782,0.70806593,0.51536202,0.24879824,0.29193407,0.48463795,0.04313584,219.9435,160.08472,77.283134,90.682236,150.54102,13.399102,0.1662934,0.14453782,19.326389,9.4746094,5.5,14.54032,7.0289092,4.0369639,4.4435911,46.010273,22.849726,8.3396587,1,0,0,1,14,9.4210396,0,0,9.4210396,188.64906,87.960747,0,4.1813002,0,32.05946,17.214357,101.87002,0,23.034157,0,52.929554,94.342026,41.596256,8.7650499,14.171232,16.663008,101.87002,6.37115,26.158472,147.27158,0,50.540371,116.03,0.79253197,310.62573,401.6658,3.967,8.637887,-185.19196,-1222.2195,58.252911,-9.1065702,9.1065702,-1.62352,51.455021,14.41993,-9.2329941,41.976318,0.0068578837,-8.7287159,1.859633,4.7083445,2.3856783,-11.516064,51.209312,7.7897339,-185.6718,-1213.9275,83.281868,-9.8052397,9.8052397,-1.67224,1.1059297,6042.3931,4.35676,8.197588,-167.90211,-1195.4512,32.809181,-9.1892796,9.1892796,-1.6589,561.95984,334.02011,227.93971,394.38223,167.57761,596.55994,406.87238,106.08041,189.68755,0.59438431,0.40561566,0.7017979,0.2982021,1.0615704,0.72402394,331.53241,1.0672802,0.024519142,3.9727736,1.9459947,0.62208033,298.26562
mol2827,O=C(O)C(=O)Cc1ccc(OC)cc1,193.5,9,0.44444445,0.80000001,5,2.9415152,7.2721734,337,17,6,24,35.600536,1.4833558,10,6,0.25,6,24,2,6,0.25,16,0,7.6884665,6.0165076,4.0227017,2.7784741,1,194.18599,14,0,0,10,0,0,0,0,4,0,0,14,10.552042,6.8449349,6.630229,3.7828231,0,0.59167278,4.8073549,64,2.2371747,1.4293189,-1.4293189,0.22895975,0.24341115,42.229744,38.316223,0,0,18.782692,0,14.708499,26.718348,24.509808,0,0,0,27.133842,10.271297,0.6501891,0.43732718,0.18456139,0.3498109,0.56267285,0.16524951,131.77412,88.633293,37.40514,70.896332,114.03716,33.491192,1.4299999,-1.429,1.4299999,-1.429,0.22867133,0.24352694,0.6501891,0.43732718,0.18456139,0.3498109,0.56267285,0.16524951,131.77412,88.633293,37.40514,70.896332,114.03716,33.491192,0.22867133,0.24352694,12.071428,5.7777777,3.96,8.6939182,4.0449219,2.7124648,2.5118728,27.475929,14.76407,5.0970235,3,0,0,2,7,13.566921,0,0,0,116.90944,34.129295,27.133842,0.89137,10.999887,13.433075,47.724434,25.385227,3.185575,54.252274,0,70.572739,0,5.2434282,4.9340801,47.724434,10.999887,25.385227,8.4290028,0,89.441139,13.433075,35.383869,63.599998,0.7826044,202.67046,248.12791,1.182,3.3382049,-117.05176,-575.89081,-132.28117,-9.1818895,9.1818895,-0.67154002,39.462543,9.1077099,-0.23203024,25.873215,0.0059099607,-4.4464664,0.58213824,1.960358,1.3366969,1.9332129,26.105246,3.0963168,-117.44485,-572.87701,-133.26411,-9.0695696,9.0695696,-0.59345001,0.46977037,2061.6582,3.2583625,3.0369802,-108.98962,-564.63776,-136.92752,-9.2516699,9.2516699,-0.59638,392.06204,243.86708,148.19496,251.9166,140.14545,348.72992,211.7706,95.672119,136.95932,0.62201142,0.37798855,0.64254266,0.35745731,0.88947636,0.54014564,214.12196,1.0855961,0.071344487,3.1305118,1.1088207,0.83617187,178.875
mol2833,O=C(C)C=1C=NC2=CCC=CC2=1,194,6,0.5,1,3,2.3505523,6.8751245,182,16,0,20,29.21928,1.4609641,8,2,0.095238097,0,21,5,2,0.095238097,16,0,6.7422132,5.8867512,3.8019552,3.1160254,0,158.17999,12,0,0,10,0,0,0,1,1,0,0,13,8.552042,6.8449349,5.7876935,4.3020949,0,0.68129086,4.7004399,62,2.0423102,0.72928399,-0.72928399,0.22240019,0.40078312,50.479443,23.761095,0,8.458519,0,0,0,18.747677,36.764713,0,0,0,19.249496,0,0.87775064,0.47479638,0.12224934,0.12224934,0.52520365,0,138.21144,74.761887,19.249496,19.249496,82.699059,0,0.72899997,-0.72899997,0.72899997,-0.72899997,0.22222222,0.4005487,0.87775064,0.47479638,0.12224934,0.12224934,0.52520365,0,138.21144,74.761887,19.249496,19.249496,82.699059,0,0.22222222,0.4005487,8.5917158,3.3950617,1.5625,5.5901208,2.1112351,0.93729156,0.98350495,24.836344,11.023656,4.6587529,2,0,0,0,8,19.249496,0,0,0,117.35902,15.158071,0,1.61439,0,5.6876111,41.076572,0,0,25.913427,18.868406,52.929554,0,33.326015,4.7722001,23.862217,16.78553,0,9.1278973,18.868406,52.929554,5.6876111,50.540371,29.43,0.71779132,157.46094,220.37045,1.0880001,0.61503249,-83.043373,-411.99139,56.898071,-9.53654,8.8710499,-5.8073301,80.64315,24.423983,-0.63347125,11.03925,2.2704637,-5.5868101,-7.2037363,27.56031,48.695156,22.552876,11.672722,0.80981231,-83.203941,-410.04941,37.331741,-9.3633604,8.8096199,-5.7287102,0.24720789,927.71747,2.4217656,0.5141595,-76.398331,-401.2034,39.456039,-9.65341,8.9205303,-5.8835702,341.9664,220.65802,121.30836,296.04935,45.91703,160.8597,88.4338,99.349663,72.425903,0.6452623,0.35473767,0.86572647,0.13427351,0.47039622,0.25860378,178.89236,0.96885061,0.016041514,2.5629449,1.371241,0.32461002,163.26562
mol2838,O=C(N1CCN(CC1)C(=O)c1ccccc1)c1ccccc1,194,13,0.46153846,0.85714287,7,3.4393227,8.5882549,1163,33,12,40,58.759823,1.4689956,18,4,0.095238097,12,42,2,4,0.095238097,28,0,12.312854,10.60193,7.44174,5.3213673,0,294.354,22,0,0,18,0,0,0,2,2,0,0,24,15.363597,12.208896,10.75402,7.2996597,0,0.46637034,5.5849624,112,1.450253,1.769912,-1.769912,0.14389794,0.18922541,57.186378,76.776947,0,0,0,25.899061,0,49.019615,73.529427,0,0,0,27.133842,0,0.82867479,0.48355731,0.087657101,0.17132519,0.51644266,0.08366809,256.51236,149.68288,27.133842,53.032902,159.86238,25.899061,1.776,-1.768,1.776,-1.768,0.14358108,0.18947963,0.82867479,0.48355731,0.087657101,0.17132519,0.51644266,0.08366809,256.51236,149.68288,27.133842,53.032902,159.86238,25.899061,0.14358108,0.18947963,16.84375,8.203125,4.3083901,12.225904,5.8555899,3.0383179,3.2540853,47.486275,25.553726,8.6716251,2,0,0,0,16,27.133842,0,0,0,243.70004,25.899061,0,2.2848001,0,16.766195,0,73.758316,54.095581,0,0,176.43184,0,0,8.4691,47.724434,6.2486277,0,6.37115,0,176.43184,84.275879,0,40.619999,0.70982337,309.54526,414.68625,2.1619999,5.7868629,-156.36017,-1080.3387,2.1763799,-9.4759302,9.4759302,-0.10115,70.485092,6.5113788,2.8719816,49.192505,0.051452298,-1.0820819,1.14692,4.5096898,0.26999494,9.0731459,46.320526,5.5192485,-156.69218,-1071.5554,-4.6821499,-9.7559404,9.7559404,-0.27522001,0.79929143,4725.0049,4.0065093,5.5206051,-144.0145,-1058.4348,-15.4738,-9.2752304,9.2752304,-0.23532,546.39252,333.65317,212.73938,479.31635,67.076187,592.56799,376.12323,120.91376,216.44476,0.61064732,0.38935265,0.87723809,0.12276191,1.0845097,0.68837547,323.72739,0.99109089,0.11013554,3.6661694,1.6761932,1.2166797,297
mol2839,Clc1ccc(NC(=O)NNC(=O)OCC)cc1,194,12,0.5,1,6,3.3163667,7.8272219,630,19,6,29,55.132843,1.9011325,12,8,0.27586207,6,29,2,8,0.27586207,21,0,9.8751459,6.0165076,5.2464681,2.5284741,1,257.677,17,0,0,10,1,0,0,3,3,0,0,17,12.673362,6.8449349,8.1133919,3.3401,0,0.52255934,5.0874629,76,2.1063061,1.8555273,-1.8555273,0.20442209,0.16540423,24.015455,40.54361,0,25.857038,0,0,36.640053,67.767296,29.581947,0,0,34.884552,2.503756,0.13689101,0.71685153,0.51492435,0.14326389,0.2831485,0.48507565,0.13988459,187.76535,134.87444,37.525196,74.165253,127.05616,36.640053,1.853,-1.855,1.853,-1.855,0.20453319,0.16549866,0.71685153,0.51492435,0.14326389,0.2831485,0.48507565,0.13988459,187.76535,134.87444,37.525196,74.165253,127.05616,36.640053,0.20453319,0.16549866,15.058824,8.1632652,6.4793386,12.642776,6.7732234,5.3257332,5.0371971,33.487514,18.030483,6.4049354,2,0,0,3,8,27.133842,0,0,24.524654,148.8026,45.843361,0,2.1489,35.776459,30.157343,10.999887,20.926258,0,0,0,74.073341,0,122.95584,6.4104099,58.724319,0,35.776459,0,24.268105,70.572739,33.072853,72.474655,79.459999,0.84870785,261.9306,303.61093,1.711,2.3255568,-147.45024,-775.64795,-61.259689,-8.9668398,8.9668398,-0.12694,29.036707,6.81529,-5.0467014,19.827579,0.00013611275,-5.749918,0.43216091,1.6056138,0.36223385,0.35592598,24.874281,2.5717652,-147.01697,-770.92859,-67.532356,-9.1733904,9.1733904,-0.37637001,0.44068968,5095.5059,4.4468842,1.9163361,-132.41534,-751.64801,-75.980766,-8.8112497,8.8112497,-0.19044,491.42297,269.328,222.09496,394.55493,96.868034,499.06482,411.98615,47.233059,87.078667,0.54805744,0.45194256,0.80288255,0.19711742,1.0155505,0.83835346,269.13956,1.1227756,0.0055031618,4.444263,1.2261353,0.3296901,229.5
mol2841,S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1OC)c1ccc(OCC)cc1,194,14,0.5,1,7,3.5244269,8.969183,1585,39,17,43,73.212082,1.7026066,18,7,0.15217391,17,46,0,7,0.15217391,29,0,14.786141,10.903259,8.9258595,4.8944993,0,354.43399,25,0,0,18,0,0,0,4,2,0,1,28,17.225405,12.405413,12.296356,6.6565967,0,0.43513325,5.8073549,134,1.3417777,1.8436168,-1.8436168,0.11296359,0.18852136,42.210896,91.583733,13.741035,11.190562,13.166624,0,0,80.022194,56.52533,18.842079,0,3.8753545,0,5.0075121,0.93440878,0.48866573,0.026424102,0.065591209,0.5113343,0.03916711,314.11584,164.27248,8.8828669,22.049492,171.89285,13.166624,1.842,-1.844,1.842,-1.844,0.11292074,0.18872017,0.93440878,0.48866573,0.026424102,0.065591209,0.5113343,0.03916711,314.11584,164.27248,8.8828669,22.049492,171.89285,13.166624,0.11292074,0.18872017,18.367348,8.3471403,3.8399999,14.525844,6.5324817,2.9816186,3.7955921,52.586273,28.429726,9.9086084,2,0,0,1,15,18.842079,0,0,9.4210396,246.44662,46.281738,0,3.5678999,21.999775,52.990814,0,20.926258,3.185575,36.076946,0,146.65897,2.3471277,76.03241,9.7691698,0,57.10236,0.69307917,16.019558,23.401724,141.14548,20.926258,100.92942,61.200001,0.77420783,336.16531,457.80212,3.8610001,7.3429575,-182.59521,-1302.7057,99.752243,-8.2621698,8.2621698,-0.63823998,75.532478,21.420202,0.7403267,45.406082,0.028584039,-2.2783084,-0.59447664,6.5914745,0.27792421,2.6806111,44.665756,6.8231421,-184.52109,-1298.6565,43.11792,-8.6616297,8.6616297,-0.54493999,0.64912617,6865.6416,4.4012179,7.5401287,-166.01714,-1271.9474,75.998749,-8.6561499,8.6561499,-0.84237999,622.58002,378.75195,243.82805,601.11224,21.467731,697.66107,449.61893,134.9239,248.04218,0.60835868,0.39164132,0.96551812,0.034481883,1.1205966,0.72218657,366.98267,1.0581106,0.086626709,4.5943389,1.6963627,1.3522249,334.96875
mol2842,N=1c2ccccc2N=C(C)CC=1C,194,6,0.33333334,0.5,4,2.374434,7.1243439,224,20,6,25,33.023106,1.3209243,12,2,0.07692308,6,26,2,2,0.07692308,18,0,7.9109349,7.0165076,4.428884,3.534457,1,172.231,13,0,0,11,0,0,0,2,0,0,0,14,9.2591486,7.8449349,6.2540202,4.621027,0,0.64772749,4.8073549,66,2.0367479,0.74801439,-0.74801439,0.11904931,0.33990592,56.223503,30.460646,0,0,0,0,0,62.005161,24.509808,0,0,0,11.365152,0,0.93842173,0.53033084,0.061578289,0.061578289,0.46966916,0,173.19913,97.880119,11.365152,11.365152,86.684151,0,0.75,-0.74800003,0.75,-0.74800003,0.11866666,0.33957219,0.93842173,0.53033084,0.061578289,0.061578289,0.46966916,0,173.19913,97.880119,11.365152,11.365152,86.684151,0,0.11866666,0.33957219,9.5510206,4.0221605,2.2684309,6.6865039,2.7224972,1.4917065,1.4003068,29.561516,15.758484,5.3332725,2,0,0,0,7,11.365152,0,0,0,137.85938,26.798204,0,3.2751,0,5.513495,0,0,0,33.57106,0,70.572739,18.868406,72.165527,5.6596999,0,33.57106,0,0,5.513495,89.441139,5.513495,66.652031,24.719999,0.67271537,184.56427,256.02356,1.1799999,2.8370109,-86.143188,-488.8092,56.694351,-8.9735603,8.9735603,-0.26287001,45.730076,7.5127907,-0.15278399,25.068342,0.026190789,0.6700018,0.39347562,2.265065,0.081571378,10.464212,25.221127,2.3728139,-86.29229,-487.59338,45.845139,-9.00702,9.00702,-0.50686997,0.32302195,1082.1331,2.506598,2.5632169,-78.581741,-476.11005,44.277721,-9.1229296,9.1229296,-0.39293,383.9296,243.45009,140.47952,366.86523,17.064384,182.58757,105.07868,102.97056,77.508881,0.63410085,0.36589918,0.95555335,0.044446651,0.47557563,0.27369258,204.25433,0.91536152,0.064330257,2.4722304,1.7165327,0.62704194,188.15625
mol2846,S=C1SC(=Cc2ccc(O)c(OC)c2)C(=O)N1CNc1ccc([N+](=O)[O-])cc1,194.5,16,0.5,1,8,3.7836483,9.2862749,2361,43,12,43,81.302849,1.8907639,15,8,0.17777778,12,45,4,9,0.2,29,0,16.250032,10.325909,9.2197218,4.3867512,0,417.466,28,0,0,18,0,0,0,3,5,0,2,30,20.258783,11.982763,13.384249,6.2491498,0,0.38983503,5.9068904,144,1.4364955,2.3673635,-2.3673635,0.11456716,0.15091409,66.858688,81.345993,56.920563,0,10.324173,19.649082,0,63.483059,32.015522,0,0,0,47.634861,10.271297,0.77380008,0.39486089,0.14904936,0.22619994,0.60513908,0.077150591,300.62381,153.40474,57.906155,87.87941,235.0985,29.973255,2.3659999,-2.365,2.3659999,-2.365,0.11453931,0.15095137,0.77380008,0.39486089,0.14904936,0.22619994,0.60513908,0.077150591,300.62381,153.40474,57.906155,87.87941,235.0985,29.973255,0.11453931,0.15095137,22.68,10.346939,5.7956104,18.617395,8.4278412,4.6946559,5.6037302,54.791897,26.588104,10.753572,3,0,0,2,14,44.951431,0,0,5.6825762,217.09869,90.35215,13.566921,3.1238,36.385113,33.479465,23.862217,68.945755,3.185575,36.934601,0,123.50229,17.643185,93.411919,11.12589,30.947832,39.50943,50.935009,15.223166,23.524246,123.50229,40.91272,112.79544,139.71001,0.85896242,388.50323,486.01196,3.5569999,10.053992,-221.8997,-1527.8601,7.4665198,-9.03864,9.03864,-1.75883,89.779907,26.952314,-1.9669068,50.933357,0.036117386,-11.807645,1.0334505,4.2785053,0.81613916,6.5461645,52.900261,10.834419,-225.38222,-1523.1971,-2.9997499,-9.0711699,9.0711699,-1.49272,1.2470012,10895.856,5.1088142,9.8537378,-203.18317,-1489.4982,-4.1367002,-9.2146301,9.2146301,-2.09811,664.4502,427.7872,236.66302,509.26758,155.18262,1012.1445,559.70801,191.12418,452.43646,0.6438213,0.3561787,0.76644957,0.23355041,1.5232812,0.84236264,398.4415,1.166921,0.078193054,4.7382174,1.8633827,1.3249487,357.75
mol2847,O=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1occc1,194.8,11,0.45454547,0.83333331,6,3.2891271,8.7600517,1215,33,11,39,62.643818,1.6062517,16,6,0.14634146,11,41,3,6,0.14634146,27,0,12.536252,9.9032593,7.1764784,4.7969289,0,312.32498,23,0,0,17,0,0,0,2,4,0,0,25,16.233841,11.405413,11.147867,6.5436769,0,0.45137304,5.643856,118,1.5889165,2.2987583,-2.2987583,0.13968028,0.20244506,19.495708,78.318573,15.869866,17.238026,0,14.708499,17.440542,45.466026,61.274521,0,0,13.566921,13.566921,5.2812943,0.78637183,0.46043447,0.1072543,0.21362816,0.53956556,0.10637386,237.66272,139.15569,32.415134,64.564178,163.07121,32.14904,2.3,-2.2969999,2.3,-2.2969999,0.13956521,0.20243797,0.78637183,0.46043447,0.1072543,0.21362816,0.53956556,0.10637386,237.66272,139.15569,32.415134,64.564178,163.07121,32.14904,0.13956521,0.20243797,17.811199,8.3927336,4.5454545,12.795851,5.9310989,3.1722844,3.2997155,45.996689,24.559313,8.5422392,2,0,0,2,13,27.133842,0,0,11.365152,195.3015,52.314625,0,3.0128,36.0215,12.57542,34.862103,0,8.6343956,15.449669,0,143.40872,3.9819686,78.114487,8.2370396,68.231667,0,36.0215,18.558687,0,164.33498,12.57542,33.326015,80.57,0.76484948,302.2269,408.3483,1.886,3.0636373,-177.3743,-1204.173,-61.45694,-9.2352304,9.2352304,-0.24907,39.962151,7.304203,-6.6758828,25.070684,0.18252264,-6.0496883,0.25684106,2.4235761,0.94224441,4.7243247,31.746567,3.0380275,-177.85625,-1197.3954,-81.378197,-9.1481895,9.1481895,-0.33019,0.6684742,4682.3091,3.8719225,2.7965424,-162.98492,-1180.1914,-82.021469,-9.2249002,9.2249002,-0.37854999,553.46515,350.69458,202.77057,458.78296,94.682175,806.59753,465.76401,147.924,340.8335,0.63363445,0.36636558,0.82892841,0.17107162,1.4573592,0.84154171,331.5885,1.0606388,0.11310095,3.6412394,1.6799587,1.2245665,294.46875
mol2849,O=C1C=C(NC)C2CCC1(C)C2(C)C,195,6,0.33333334,0.5,4,2.2254391,7.3692794,248,29,0,33,42.734833,1.294995,19,5,0.14705883,0,34,2,5,0.14705883,32,0,9.4771624,8.5689144,5.3706264,4.416502,0,193.28999,14,0,0,12,0,0,0,1,1,0,0,15,10.560478,8.8533716,6.4316874,4.7389817,0,0.61744827,4.9068904,80,2.3614197,0.86975563,-0.86975563,0.18812808,0.33826289,72.511559,4.2653861,8.6190128,8.458519,0,0,0,59.595772,56.243034,0,0,0,13.703812,0,0.93865716,0.57987601,0.061342839,0.061342839,0.42012399,0,209.69328,129.54262,13.703812,13.703812,93.854477,0,0.87199998,-0.86900002,0.87199998,-0.86900002,0.1880734,0.3383199,0.93865716,0.57987601,0.061342839,0.061342839,0.42012399,0,209.69328,129.54262,13.703812,13.703812,93.854477,0,0.1880734,0.3383199,10.515555,2.9951999,1.1570489,9.243948,2.6049082,0.99804264,1.719974,35.691067,22.388933,5.6767607,1,0,0,1,10,13.566921,0,0,5.6825762,171.75883,15.158071,0,2.1149001,18.01075,5.6876111,23.862217,0,4.4107962,35.653934,0,17.643185,37.736813,99.978043,5.6761699,23.862217,0,22.421547,2.7567475,0,55.379993,5.6876111,132.87523,29.1,0.6646418,223.39709,290.8183,1.84,5.0323601,-100.62808,-668.47845,83.452957,-8.3183403,8.3183403,0.50304002,176.72913,90.273209,0.48673135,55.476559,0.012541456,-1.9159638,0.29281035,22.720821,0.036337603,7.9538841,54.989689,4.3326082,-100.92302,-660.69232,107.22735,-8.8695402,8.8695402,0.19213,0.54394054,1124.4543,2.4119384,3.9127848,-93.952942,-655.70947,65.277977,-8.7206097,8.7206097,0.063390002,389.88242,262.89944,126.98298,355.89484,33.987591,229.24832,110.34821,135.91647,118.90011,0.67430443,0.32569557,0.91282606,0.087173954,0.58799344,0.28302944,232.00391,0.91087252,0.39364392,2.0654097,1.4165579,1.2958597,212.20312
mol2851,Brc1cc(Br)c(N)c(c1)Cc1ccccc1,195,8,0.5,1,4,2.8542764,7.6991711,443,22,12,27,40.2225,1.4897221,11,3,0.10714286,12,28,0,3,0.10714286,16,0,11.753831,7.2485585,6.5251269,4.272491,0,341.04599,16,0,2,13,0,0,0,1,0,0,0,17,11.543606,8.5436058,7.6647038,5.932653,0,0.56510133,5.0874629,80,1.8766818,0.84350061,-0.84350061,0.1469578,0.35701251,19.734739,29.857702,17.238026,0,0,0,0,81.253052,104.89937,0,0,0,0,6.6511192,0.9743827,0.7425974,0.025617288,0.025617288,0.2574026,0,252.98288,192.80354,6.6511192,6.6511192,66.830467,0,0.84399998,-0.84200001,0.84399998,-0.84200001,0.14691943,0.35748219,0.9743827,0.7425974,0.025617288,0.025617288,0.2574026,0,252.98288,192.80354,6.6511192,6.6511192,66.830467,0,0.14691943,0.35748219,12.456747,5.5576558,3.25,12.453877,5.5562863,3.2491598,4.324832,37.414722,13.945277,7.432096,0,0,0,1,14,0,0,0,17.742489,222.63914,6.6995511,0,4.5311699,32.897186,0,0,0,6.37115,18.868406,0,129.6125,0,94.664932,7.6950402,0,0,0,6.37115,8.8669567,175.26788,0,91.908188,26.02,1.0003712,259.634,340.91946,4.948,2.8473365,-118.34635,-660.63727,52.355751,-8.6583405,8.6583405,-0.02135,51.745827,5.5357251,-0.037392944,33.726643,0.0017869143,-0.59892935,0.21756294,3.9028599,0.40808207,8.361249,33.764034,2.4295559,-117.92511,-658.33966,55.06868,-9.0448399,9.0448399,-0.34162,0.18696964,4010.8875,3.4293654,2.0999444,-111.80798,-650.77661,58.480579,-8.8584099,8.8584099,-0.36283001,473.34351,177.93098,295.41254,465.96832,7.3751869,150.17375,248.73735,117.48154,98.563591,0.37590244,0.62409753,0.98441893,0.015581046,0.31726167,0.52549016,279.27148,1.3252547,0.15633234,2.6587083,1.5963323,1.0512236,257.34375
mol2857,BrCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,195,10,0.5,1,5,3.1393309,8.2021179,746,26,6,29,58.078358,2.002702,10,7,0.24137931,6,29,3,7,0.24137931,20,0,11.253001,5.8533711,6.355969,2.9820509,1,332.10999,19,0,1,10,0,0,0,3,5,0,0,19,14.413849,6.5520415,8.9515963,3.7828231,0,0.48546076,5.2479277,88,2.5611582,1.7704411,-1.7704411,0.15719876,0.19879414,72.039429,35.31567,0,8.6190128,0,26.348633,0,8.701313,43.624847,0,0,0,81.429016,0.13689101,0.60930938,0.48473892,0.29529881,0.39069062,0.51526111,0.095391817,168.30028,133.89207,81.56591,107.91454,142.32274,26.348633,1.768,-1.77,1.768,-1.77,0.15723982,0.19887006,0.60930938,0.48473892,0.29529881,0.39069062,0.51526111,0.095391817,168.30028,133.89207,81.56591,107.91454,142.32274,26.348633,0.15723982,0.19887006,17.052631,8.3232002,5.4791913,14.458475,6.9880767,4.5651431,5.3177333,34.62793,16.35207,6.8114438,1,0,0,1,10,13.566921,0,0,5.6825762,153.2751,94.210732,0,2.0178001,18.01075,19.430016,0,139.04753,27.047791,0,0,52.929554,18.868406,51.46759,7.0495,38.033447,0,119.88077,3.185575,5.513495,71.797958,42.436298,45.954094,120.74,1.0351129,276.21481,320.84424,2.388,4.3226457,-172.93159,-943.25183,-6.3062,-10.8052,10.8052,-2.11834,34.388157,7.8367882,-11.911507,24.229139,0.029464833,-12.657852,2.029671,2.766773,0.46825525,-2.5036793,36.140648,3.6953404,-173.13315,-933.74023,16.32723,-11.07714,11.07714,-2.13341,0.9801231,6595.4419,4.4563675,4.4284945,-157.92957,-919.59094,-30.85025,-10.43874,10.43874,-2.15418,499.71487,223.40936,276.30551,295.42245,204.2924,394.98776,489.06076,52.896149,94.073006,0.44707367,0.5529263,0.59118205,0.40881795,0.79042625,0.9786796,285.14377,1.3619787,0.036606032,3.4177172,1.6112816,0.6539017,243.84375
mol2859,S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1O)c1ccc([N+](=O)[O-])cc1,195.2,13,0.46153846,0.85714287,7,3.4475045,8.851305,1398,38,17,35,66.503273,1.9000934,11,4,0.10526316,17,38,1,4,0.10526316,20,0,12.973462,8.1961527,7.9259429,4.1873927,0,341.35098,24,0,0,15,0,0,0,5,3,0,1,27,16.681435,9.6983061,11.63103,5.9494896,0,0.44886449,5.7548876,132,1.3524688,1.9164691,-1.9164691,0.14149113,0.18757461,28.926888,50.875027,13.741035,11.190562,23.490797,6.6995511,0,36.764713,56.52533,18.842079,0,3.8753545,33.931049,7.7675405,0.74109179,0.53892666,0.15573917,0.25890821,0.46107337,0.10316904,216.86563,157.70607,45.573944,75.76429,134.92386,30.190348,1.9170001,-1.916,1.9170001,-1.916,0.14136672,0.18736953,0.74109179,0.53892666,0.15573917,0.25890821,0.46107337,0.10316904,216.86563,157.70607,45.573944,75.76429,134.92386,30.190348,0.14136672,0.18736953,17.415638,7.3188691,3.4855967,12.99286,5.3852453,2.5392661,2.9154055,44.540722,18.201277,8.7803411,3,0,0,2,13,18.842079,0,0,9.4210396,163.3493,73.446304,13.566921,2.7744,25.385227,60.076431,0,50.935009,3.185575,0.69307917,0,146.65897,2.3471277,40.219715,8.82899,7.0856161,60.487812,51.628086,10.776131,26.158472,141.14548,0,32.21954,108.79,0.86283404,292.62991,395.61606,3.2349999,8.7234373,-184.4982,-1214.375,142.12813,-8.8410196,8.8410196,-1.46631,65.441154,11.972603,-0.32140535,40.857506,0.071931876,-5.9030118,-0.49718484,6.1000419,0.58046257,6.9362583,41.178913,8.1207657,-186.37424,-1211.8121,95.942383,-9.4759598,9.4759598,-1.62243,1.1024193,5681.0122,4.0795503,8.3267565,-165.58249,-1180.2169,103.96443,-9.26859,9.26859,-1.6161799,544.81592,264.17328,280.64264,403.51389,141.30205,506.42017,537.7113,16.469381,31.291161,0.48488536,0.51511461,0.74064261,0.25935739,0.92952526,0.98695964,319.17764,1.1881473,0.13278012,3.6029961,1.6605358,1.3128959,287.29688
mol2860,O=C(NCCN)CC[nH0]1c[nH0]c2c1[nH0]c[nH0]c2N,195.5,11,0.45454547,0.83333331,6,3.2317944,8.0043316,677,24,9,33,54.990883,1.6663903,15,8,0.23529412,10,34,1,8,0.23529412,23,0,9.8349304,5.9831276,5.6016049,1.8535534,0,249.278,18,0,0,10,0,0,0,7,1,0,0,19,12.957819,6.5520415,8.7195454,2.0749149,0,0.52150291,5.2479277,88,1.7404776,2.2246118,-2.2246118,0.10010952,0.15943946,82.401375,21.236927,82.133865,19.809576,12.949531,0,0,0,0,0,0,17.047728,20.21804,6.7880106,0.78291488,0.16776957,0.16776957,0.21708512,0.83223045,0.049315568,205.58174,44.05378,44.05378,57.003311,218.53128,12.949531,2.2249999,-2.224,2.2249999,-2.224,0.10022472,0.1596223,0.78291488,0.16776957,0.16776957,0.21708512,0.83223045,0.049315568,205.58174,44.05378,44.05378,57.003311,218.53128,12.949531,0.10022472,0.1596223,14.409972,6.9632001,3.75,10.71246,5.0781717,2.6961558,3.0222063,36.103893,22.636105,6.5221429,5,0,0,3,6,30.614649,0,0,23.425066,126.28805,42.030209,17.742489,-0.86009997,83.805122,57.514465,23.862217,36.879158,0,0,0,37.430504,18.868406,20.767498,6.6621499,23.862217,52.25568,18.01075,0,39.084553,103.77623,42.137939,0,124.74,0.78497612,262.58505,317.56125,-2.06494,2.4492776,-141.14333,-838.4115,48.125408,-8.7789803,8.7789803,-0.15323,21.146988,7.3658185,-1.030023,20.353386,0.012996715,-3.5835068,0.15652385,1.8025683,1.2620891,-8.5443068,21.38341,1.1593369,-141.51846,-833.76099,30.291361,-9.1650696,9.1650696,-0.45423999,0.29743609,4054.8635,4.0331664,1.9283314,-123.38287,-810.93787,14.9951,-8.8451796,8.8451796,-0.46371999,488.79547,396.02222,92.773254,387.77704,101.01843,881.14941,206.32771,303.24896,674.82172,0.81020027,0.18979974,0.79333192,0.20666811,1.8026956,0.42211461,278.16113,1.0782503,0.033741698,4.1354113,1.2530022,0.75963008,231.1875
mol2862,O=C(OC(C)C)C1=C(NC(C)=C(C(=O)OC(C)C)C1c1cccc(OC)c1O)C,195.5,10,0.5,1,5,3.1571403,9.4949446,1982,50,6,58,85.264175,1.470072,29,16,0.27118644,6,59,4,16,0.27118644,49,0,17.952557,14.964102,9.5433235,6.9194436,0,403.47498,29,0,0,22,0,0,0,1,6,0,0,30,21.877951,16.049524,13.577494,8.2805986,0,0.37091795,5.9068904,146,2.4401193,2.4613001,-2.4613001,0.1186927,0.14505267,123.85617,43.932945,25.536053,0,10.324173,29.416998,0,126.94951,24.509808,0,0,0,27.270733,15.278809,0.80731565,0.45427328,0.099630095,0.19268437,0.54572672,0.093054272,344.78448,194.00887,42.549541,82.29071,233.06635,39.741173,2.4579999,-2.4590001,2.4579999,-2.4590001,0.11879577,0.14518097,0.80731565,0.45427328,0.099630095,0.19268437,0.54572672,0.093054272,344.78448,194.00887,42.549541,82.29071,233.06635,39.741173,0.11879577,0.14518097,25.262222,11.039481,6.0357141,20.51199,8.8930559,4.83391,6.2901478,63.968998,40.027004,10.976765,3,0,0,2,16,27.133842,0,0,5.6825762,285.2858,67.244408,13.566921,3.5388,54.395866,15.490929,82.661507,0,3.185575,47.268513,4.4107962,52.929554,0,210.44295,10.83915,69.724205,36.385113,18.01075,42.90517,0,52.929554,15.490929,235.33995,94.089996,0.72936267,427.0752,553.18848,3.8080001,3.2644751,-231.80713,-1991.4568,-212.59822,-8.3975401,8.3975401,-0.26153001,77.758125,22.186594,-0.89666182,52.11301,0.032047652,-1.6103202,0.97948325,6.0920978,0.67426455,-3.6451139,53.009674,2.7294333,-232.59657,-1959.0408,-202.94359,-8.6545095,8.6545095,-0.22197001,0.88030094,5419.1245,3.6648505,3.5517709,-215.8757,-1962.0927,-214.33727,-8.5503902,8.5503902,-0.35144001,667.25177,476.23828,191.01346,601.2937,65.958046,1170.5938,469.70209,285.22482,700.8916,0.71373105,0.28626895,0.90114969,0.09885031,1.7543509,0.70393538,447.12955,0.99935752,0.5479089,2.857342,2.4112728,2.1150293,403.73438
mol2865,S1C(=NC(=O)c2ccccc2)N(N=C1C(=O)C)c1cccc([N+](=O)[O-])c1,195.5,12,0.5,1,6,3.3698754,9.1312065,1679,39,12,38,70.914825,1.8661797,12,6,0.15000001,12,40,5,7,0.175,23,0,14.342745,9.6961527,8.2718334,4.7320509,0,368.37299,26,0,0,17,0,0,0,4,4,0,1,28,18.681435,11.405413,12.452397,6.6935067,0,0.41210872,5.8073549,134,1.6482298,2.0118389,-2.0118389,0.1390232,0.14419952,58.262184,49.116058,0,30.300756,0,19.649082,0,56.52533,49.019615,0,15.103616,0,61.064888,0,0.76193488,0.53596222,0.18011035,0.23806515,0.46403778,0.057954796,258.32755,181.71346,61.064888,80.713974,157.32808,19.649082,2.016,-2.01,2.016,-2.01,0.1388889,0.1442786,0.76193488,0.53596222,0.18011035,0.23806515,0.46403778,0.057954796,258.32755,181.71346,61.064888,80.713974,157.32808,19.649082,0.1388889,0.1442786,20.727041,9.4674559,5.2992001,14.35218,6.4507627,3.5691509,3.5608656,48.429516,21.870483,9.6221828,4,0,0,0,13,42.237457,0,0,0,197.6821,90.580437,0,3.0188999,3.0017917,19.846996,23.862217,50.935009,27.047791,33.448536,0,158.78867,0,71.059052,9.94909,54.810047,33.448536,53.936798,3.185575,5.513495,158.78867,12.76138,65.545555,107.92,0.84347826,339.04153,436.73087,4.9070001,4.4936614,-201.13901,-1358.828,89.90052,-9.3301201,9.3301201,-1.20261,81.326775,22.9603,-4.3986135,46.964386,0.14480013,-2.7251983,-0.56112176,5.7763371,0.672584,6.0420704,51.362999,4.951066,-203.05811,-1358.3209,55.184929,-9.7109003,9.7109003,-1.1648901,1.0818073,6184.6377,4.097446,5.1977186,-182.24782,-1322.6697,51.189919,-9.3702202,9.3702202,-1.51647,597.13556,313.50653,283.629,433.46149,163.67404,632.02917,570.0943,29.877535,61.934883,0.52501738,0.47498262,0.72590137,0.27409866,1.0584351,0.95471507,354.54428,1.1783812,0.090439901,3.5412078,2.496001,1.0649555,312.60938
mol2866,Clc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(c1ccccc1)C(=NNc1ccccc1)c1ccccc1,195.5,13,0.46153846,0.85714287,7,3.4054632,10.038213,3372,57,24,54,91.841873,1.7007754,19,8,0.14035088,24,57,3,9,0.15789473,30,0,19.000832,14.392304,10.944448,8.5027771,0,486.91498,35,0,0,26,1,0,0,4,4,0,0,38,24.785881,17.216969,16.952398,12.082483,0,0.33549348,6.2479277,180,1.6247041,2.4082158,-2.4082158,0.12278603,0.10726601,13.173477,99.522087,4.5197463,8.6190128,0,13.399102,0,41.181789,188.89569,0,13.296394,0,67.862099,0,0.81960773,0.69091481,0.15064752,0.18039227,0.30908519,0.029744755,369.20819,311.23599,67.862099,81.2612,139.23343,13.399102,2.4089999,-2.408,2.4089999,-2.408,0.12287256,0.10714286,0.81960773,0.69091481,0.15064752,0.18039227,0.30908519,0.029744755,369.20819,311.23599,67.862099,81.2612,139.23343,13.399102,0.12287256,0.10714286,28.01939,13.693048,7.3127494,20.009562,9.6744537,5.1266189,5.5309019,68.217064,24.362932,13.341143,1,0,0,1,25,9.4210396,0,0,9.4210396,319.73633,94.660301,0,6.8309999,0,34.816208,0,101.87002,9.5567245,16.663008,4.4107962,303.43475,0,47.418888,13.64295,14.171232,16.663008,101.87002,13.967521,29.659079,299.93414,2.7567475,39.148643,116.03,0.79647571,450.46939,611.33691,7.7839999,7.144206,-262.94257,-2235.3123,164.67989,-8.6956501,8.6956501,-1.53174,121.0892,16.818237,-8.2290707,65.654533,0.15168609,-8.2971859,1.9431286,8.4393358,2.7742834,28.08227,73.883606,7.3078279,-262.48447,-2215.6379,200.12521,-8.8586502,8.8586502,-1.76763,1.3222964,8639.5869,4.212306,7.6715336,-238.68738,-2188.7349,150.5864,-8.4664602,8.4664602,-1.55379,727.58734,321.23279,406.35455,578.2052,149.38214,773.84979,978.50177,85.121765,204.65198,0.44150409,0.55849594,0.7946884,0.20531163,1.0635834,1.3448582,479.46777,1.1315382,0.18513751,3.1905158,2.7910781,1.3728026,430.3125
mol2868,Cl.O=C1c2ccccc2[N+]([O-])=C1c1[nH0]cccc1,195.5,8,1,0,0,2.7541864,7.8980927,473,28,12,27,47.746922,1.7684045,9,1,0.035714287,12,28,2,1,0.035714287,14,0,10.054471,7.1188021,5.1817431,3.8660254,0,260.67999,18,0,0,13,1,0,0,2,2,0,0,19,11.828063,8.5436058,8.287694,5.5580783,0,0.52150291,5.2479277,92,5.6034573e-08,1.72281,-1.72281,0.16490451,0.31878147,29.00082,36.331627,14.672915,0,6.6995511,15.158071,0,36.764713,36.764713,36.07946,0,5.6825762,13.566921,16.965525,0.76554012,0.58874291,0.14621291,0.23445989,0.41125706,0.088246986,189.61424,145.8239,36.215019,58.072643,101.86298,21.857622,1.722,-1.723,1.722,-1.723,0.1649245,0.31863031,0.76554012,0.58874291,0.14621291,0.23445989,0.41125706,0.088246986,189.61424,145.8239,36.215019,58.072643,101.86298,21.857622,0.1649245,0.31863031,14.409972,5.9698215,2.5246549,10.480404,4.2530255,1.7712001,2.4763014,34.865135,14.154863,7.0891967,3,0,0,0,10,36.215019,0,0,0,174.3362,28.557173,0,2.711,0,29.276474,0,26.836138,29.804539,0,0,140.71664,0,55.25824,6.9370899,27.908802,16.78553,26.836138,5.9423227,2.7567475,140.71664,8.4443588,52.501492,58.709999,0.82088429,247.68689,317.55997,2.835,4.450726,-139.31889,-750.3576,57.648418,-8.9836397,8.9836397,-1.65382,59.723839,23.32902,-1.4725046,29.041534,0.078768007,-7.6805401,-0.67186517,4.3896961,2.6691453,3.5566835,30.51404,4.3806543,-138.69997,-747.38196,46.992321,-8.8821497,8.8821497,-1.64616,1.0359167,6572.9624,5.0214219,4.8327556,-125.94802,-729.65271,27.89682,-9.1449099,9.1449099,-1.66111,551.66412,272.5101,279.15399,461.46469,90.199417,469.26239,480.98236,6.6439109,11.719968,0.49397829,0.50602168,0.83649576,0.16350424,0.85063064,0.87187541,271.54224,1.186004,0.010312155,4.3000498,1.5597075,0.43666479,219.79688
mol2872,O=C(OC1CCC2C3CC=C4CC5(OCCO5)CCC4(C)C3CCC21C)C,196,13,0.46153846,0.85714287,7,3.3900046,9.2085238,1719,54,0,61,76.759315,1.2583494,34,5,0.07692308,0,65,2,5,0.07692308,63,0,17.090813,15.457819,11.009925,9.3803759,1,374.521,27,0,0,23,0,0,0,0,4,0,0,31,18.863596,15.742276,12.863375,9.7624207,0,0.41972107,5.9541965,162,1.3608197,1.8613877,-1.8613877,0.13931139,0.18589477,155.58112,60.39983,0,1.1085443,0,14.708499,0,52.207878,51.958797,0,0,0,13.566921,7.5112681,0.89976919,0.35078385,0.059035461,0.10023079,0.64921618,0.041195333,321.25616,125.24487,21.07819,35.78669,231.79799,14.708499,1.862,-1.864,1.862,-1.864,0.13909775,0.18562232,0.89976919,0.35078385,0.059035461,0.10023079,0.64921618,0.041195333,321.25616,125.24487,21.07819,35.78669,231.79799,14.708499,0.13909775,0.18562232,18.992716,6.5,2.8102834,17.806242,6.0782633,2.6229293,4.0085564,66.358963,43.875038,10.326159,3,0,0,0,22,18.574432,0,0,0,293.01996,17.212255,0,4.6240001,0,7.7454643,63.330528,41.852516,13.232388,3.185575,0,17.643185,150.94725,99.978043,10.1892,56.861881,0,13.232388,9.6542244,0,168.59042,49.59798,99.978043,44.759998,0.70194429,357.04285,533.54803,4.421,2.8549118,-203.66397,-1800.12,-193.44116,-9.2686396,9.2686396,1.18657,97.624634,21.433384,-4.5897555,44.988808,0.06641151,-2.5763805,0.23019677,9.9219084,0.49401146,20.983921,49.578564,2.7235701,-204.31287,-1768.5084,-142.76591,-9.6351004,9.6351004,0.71373999,0.37190467,6720.4834,4.2360606,2.7083156,-191.90904,-1772.3638,-179.93475,-9.4334698,9.4334698,1.0089,606.10297,500.65091,105.45204,557.67743,48.425488,932.21198,196.56261,395.19885,735.64935,0.82601631,0.17398372,0.92010355,0.079896472,1.5380423,0.32430565,401.63754,0.96916318,0.12364662,3.831598,1.6057858,1.347321,386.4375
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mol2875,s1c2ccccc2[nH0]c1C(=NNc1cccc(F)c1)C#N,196,11,0.45454547,0.83333331,6,3.3125939,8.4712286,1005,29,15,30,52.074036,1.7358011,9,4,0.125,16,32,1,5,0.15625,14,1,11.563152,8.1188021,6.9304786,4.1487174,0,296.32901,21,0,0,15,0,1,0,4,0,0,1,23,14.656489,9.828063,10.258351,6.0244045,0,0.48250595,5.523562,108,1.4700928,1.4180616,-1.4180616,0.13248099,0.18105265,6.6995511,49.498253,29.320351,35.079182,0,0,0,53.204216,49.019615,0,31.038883,11.908636,5.6825762,0,0.93519568,0.55573118,0.064804308,0.064804308,0.44426882,0,253.86005,150.85393,17.591211,17.591211,120.59734,0,1.418,-1.419,1.418,-1.419,0.1325811,0.18111347,0.93519568,0.55573118,0.064804308,0.064804308,0.44426882,0,253.86005,150.85393,17.591211,17.591211,120.59734,0,0.1325811,0.18111347,15.879017,7.5130072,4.0500002,10.984944,5.0926065,2.7023876,2.6639047,40.258137,15.961863,8.2011471,3,0,0,1,13,32.846104,0,0,9.4210396,191.64217,28.774267,0,4.046484,0,37.430504,0,47.661102,0.92957383,16.663008,0,153.15642,0,48.994549,8.2439699,0,79.468002,0,17.531321,32.655922,141.14548,2.7567475,31.277687,61.07,0.81377721,271.45126,364.1402,3.7030001,3.7361426,-153.8607,-899.44537,118.19681,-8.8169003,8.8169003,-1.2243299,55.498966,13.078934,1.0470843,36.074509,0.00014874194,-3.7250328,-0.39756879,2.9718599,0.36652556,3.7710834,35.027424,4.0624471,-155.17624,-901.31738,91.254471,-9.0410099,9.0410099,-1.3523999,0.86323994,5226.6636,4.1997671,3.6590323,-138.20993,-868.37793,118.03765,-9.0336199,9.0336199,-1.54434,518.91797,265.83517,253.08281,473.41412,45.503868,376.95428,359.12451,12.752364,17.829769,0.51228744,0.48771253,0.91231012,0.087689906,0.72642362,0.69206411,293.21915,1.0906979,2.3693331e-06,4.3374572,1.6580936,0.0066764909,271.6875
mol2876,FC(F)(F)C(C(=O)Nc1ccc(C)cc1)C(F)(F)F,196,9,0.44444445,0.80000001,5,3.0215104,8.2079697,706,27,6,28,52.513088,1.8754675,9,6,0.21428572,6,28,1,6,0.21428572,21,0,9.5627861,6.3867512,5.0254102,3.1873927,0,285.18698,19,0,0,11,0,6,0,1,1,0,0,19,14.844935,7.1378284,8.5148735,4.121027,0,0.48546076,5.2479277,96,2.6612737,1.8944486,-1.8944486,0.21621157,0.17177097,19.495708,21.326929,0,8.6190128,12.949531,0,18.091003,43.257484,26.718348,0,71.451813,0,13.566921,0.13689101,0.81009442,0.6584146,0.058162216,0.18990558,0.34158543,0.13174337,190.86929,155.13145,13.703812,44.744347,80.482185,31.040535,1.897,-1.897,1.897,-1.897,0.21613073,0.17132314,0.81009442,0.6584146,0.058162216,0.18990558,0.34158543,0.13174337,190.86929,155.13145,13.703812,44.744347,80.482185,31.040535,0.21613073,0.17132314,17.052631,6.1854935,5.1199999,13.356193,4.7737813,3.9061296,3.3557656,30.605137,18.674864,5.5817518,1,0,0,1,15,13.566921,0,0,5.6825762,186.60233,19.649082,0,3.67432,0,38.788567,23.862217,0,7.5963712,0,0,70.572739,0,125.84344,5.5408702,23.862217,89.760681,19.929829,3.185575,20.767498,70.572739,5.2587838,33.326015,29.1,0.99252349,235.61365,287.33527,2.83952,4.4046149,-215.60823,-1114.8649,-323.24915,-9.0500298,9.0500298,-0.35833001,33.962692,6.0093603,-9.768611,17.042404,0.0071521569,-6.1948071,0.19743121,1.8655791,1.0674531,8.840765,26.811014,4.4676576,-214.23416,-1101.9042,-298.00696,-9.1770897,9.1770897,-0.59298003,0.77195013,3276.0149,3.3892848,4.5585909,-196.95602,-1070.2123,-332.78455,-9.0996199,9.0996199,-0.51538998,441.51297,165.40694,276.10602,412.14862,29.364342,313.77698,523.77313,110.69909,209.99617,0.37463665,0.62536335,0.93349153,0.06650845,0.71068573,1.1863142,245.18849,1.3601586,0.044410426,3.3978271,1.2755023,0.71605068,209.67188
mol2877,Clc1cccc(Cl)c1NC(=O)C(C(F)(F)F)C(F)(F)F,196,8,0.5,1,4,2.887419,8.3824329,772,31,6,25,53.75771,2.1503084,5,5,0.2,6,25,1,5,0.2,18,0,10.753223,5.309401,5.5819535,2.6100423,0,340.04999,20,0,0,10,2,6,0,1,1,0,0,20,15.715178,6.0080719,8.9423943,3.3938468,0,0.4689956,5.321928,102,2.8398161,1.9163779,-1.9163779,0.21373744,0.16857384,0,32.800587,0,8.6190128,12.949531,0,18.091003,24.509808,71.4188,0,71.451813,0,13.566921,0.13689101,0.82352459,0.71421123,0.05404897,0.17647541,0.28578877,0.12242644,208.80002,181.08423,13.703812,44.744347,72.460136,31.040535,1.918,-1.918,1.918,-1.918,0.21376434,0.16840459,0.82352459,0.71421123,0.05404897,0.17647541,0.28578877,0.12242644,208.80002,181.08423,13.703812,44.744347,72.460136,31.040535,0.21376434,0.16840459,18.049999,6.405827,4.7647057,16.628433,5.8745594,4.3550458,4.8842363,30.537966,15.142035,6.046072,1,0,0,1,16,13.566921,0,0,5.6825762,207.38023,19.649082,0,4.7252998,0,38.788567,23.862217,0,4.4107962,0,0,59.930767,0,170.81471,6.1371698,23.862217,89.760681,19.929829,0,27.768711,52.929554,5.2587838,78.297287,29.1,1.1534237,253.54437,294.81793,3.7215199,4.564693,-240.07077,-1244.1324,-324.5853,-9.8624601,9.8624601,-0.63806999,45.746799,7.5267324,-7.9968863,19.046656,0.47494072,-7.1965833,0.52570426,2.2168331,1.0849906,15.955934,27.043543,5.3033891,-236.97063,-1228.9438,-301.01508,-10.1755,10.1755,-0.99950999,0.82601333,3464.1165,3.1917205,4.3878593,-216.59677,-1194.3887,-324.0022,-9.46558,9.46558,-0.72909999,439.67038,105.6328,334.03757,412.18607,27.484304,202.60371,640.68408,228.40477,438.08035,0.24025454,0.75974548,0.93748885,0.062511161,0.46080819,1.4571918,256.3613,1.5122784,0.088247366,2.9571412,1.304502,0.8784619,224.85938
mol2881,O=[N+]([O-])c1cccc(NN=Cc2ccccc2)c1,196,11,0.45454547,0.83333331,6,3.2906723,7.9973025,713,22,12,29,47.967098,1.6540378,11,4,0.13333334,12,30,2,5,0.16666667,16,0,9.4844265,7.2735028,5.3412867,4.0207257,0,241.25,18,0,0,13,0,0,0,3,2,0,0,19,12.794683,8.8031187,8.7540197,5.857738,0,0.52150291,5.2479277,86,1.6129483,1.2934027,-1.2934027,0.2108144,0.19972825,47.955273,46.681892,0,8.6190128,0,6.6995511,0,14.463444,73.529427,0,3.8753545,9.4210396,33.931049,0,0.79585427,0.55152333,0.17682025,0.20414571,0.44847667,0.027325472,195.1244,135.22031,43.352089,50.05164,109.95573,6.6995511,1.294,-1.293,1.294,-1.293,0.21097372,0.19953597,0.79585427,0.55152333,0.17682025,0.20414571,0.44847667,0.027325472,195.1244,135.22031,43.352089,50.05164,109.95573,6.6995511,0.21097372,0.19953597,14.409972,7.5555553,4.8979592,9.586792,4.89325,3.1092246,2.6061428,35.118725,13.941277,6.8327804,1,0,0,1,12,9.4210396,0,0,9.4210396,168.81253,47.330151,0,3.0408001,0,24.973845,17.214357,50.935009,3.185575,16.663008,0,158.78867,0,5.513495,7.07551,7.0856161,16.663008,50.935009,3.185575,23.401724,158.78867,0,17.214357,70.209999,0.76079619,245.17604,317.10202,3.9030001,5.6519332,-133.22188,-744.96051,98.336922,-8.7989502,8.7989502,-1.0241801,55.256363,8.839777,-1.9836524,38.872318,0.00012547319,-5.7018089,0.84005803,2.9298615,0.28904021,3.7742224,40.855968,6.4766769,-133.45358,-743.32489,102.51284,-9.0444803,9.0444803,-1.12209,1.0422879,4135.2974,4.1401849,5.8152552,-120.5022,-724.10156,81.188271,-8.9737101,8.9737101,-1.06809,472.71729,256.13828,216.57903,384.14032,88.576981,331.44293,280.03668,39.559246,51.406242,0.5418424,0.4581576,0.81262165,0.18737833,0.70114404,0.59239781,261.86816,1.0139217,3.2517612e-05,3.9591038,1.5087384,0.022576479,237.9375
mol2883,Clc1ccc(OC(=O)c2ccc(cc2)C(=O)Oc2ccc(Cl)cc2)cc1,196.5,17,0.47058824,0.8888889,9,3.7896297,9.0551891,2009,37,18,38,59.963135,1.5779772,12,6,0.15000001,18,40,2,6,0.15000001,20,0,14.828983,10.928204,8.3227396,5.9641018,0,387.21799,26,0,0,20,2,0,0,0,4,0,0,28,18.518297,13.104083,12.50804,8.5656462,0,0.41210872,5.8073549,132,1.3535635,1.7075938,-1.7075938,0.1749647,0.16042958,13.456573,68.101669,0,0,0,29.416998,0,147.05885,59.163895,0,0,0,32.141354,0,0.82378638,0.68232822,0.09200611,0.17621364,0.31767175,0.08420752,287.78098,238.36409,32.141354,61.558353,110.97524,29.416998,1.7079999,-1.71,1.7079999,-1.71,0.17505854,0.16023391,0.82378638,0.68232822,0.09200611,0.17621364,0.31767175,0.08420752,287.78098,238.36409,32.141354,61.558353,110.97524,29.416998,0.17505854,0.16023391,20.727041,9.9722996,6.2608695,16.135138,7.6799264,4.7846394,4.7660255,50.769516,19.706484,10.140859,2,0,0,0,18,27.133842,0,0,0,262.32239,51.341549,0,5.4843998,21.999775,15.490929,0,0,54.095581,0,0,218.71942,0,88.784142,9.9942999,47.724434,21.999775,0,16.858006,7.0012131,211.71822,15.490929,78.297287,52.599998,0.83583951,349.33932,463.26834,6.2800002,1.9211159,-206.11592,-1278.9012,-72.073196,-9.6217403,9.6217403,-1.28784,85.364388,13.371793,-1.9484799,55.680252,0.065183125,-1.4664365,1.3058617,4.3181419,0.13711832,10.623154,57.628731,2.2863469,-204.77972,-1266.0359,-82.622887,-9.6450901,9.6450901,-1.35479,0.25691316,13595.884,5.9255128,2.1496201,-189.10132,-1253.3113,-78.161438,-9.4261198,9.4261198,-1.24895,646.31696,266.92145,379.39551,581.41864,64.898277,455.90182,648.7663,112.47404,192.86446,0.41298848,0.58701152,0.89958751,0.10041247,0.70538431,1.0037897,373.75668,1.1373607,0.039809015,5.2112546,1.1908616,1.0397598,340.45312
mol2884,S1CC(=N[nH0]2c1[nH0][nH0]c2c1cc(OC)c(OC)c(OC)c1)c1ccccc1,196.5,13,0.46153846,0.85714287,7,3.4342782,9.2268543,1823,46,17,45,78.60923,1.7468717,18,8,0.16666667,17,48,1,8,0.16666667,30,0,15.986903,11.748559,9.2524862,4.4189377,0,382.444,27,0,0,19,0,0,0,4,3,0,1,30,18.802753,13.275657,13.245045,6.1910715,0,0.41024774,5.9068904,144,1.4379243,2.0381348,-2.0381348,0.10439187,0.16938724,96.40966,74.945724,25.375559,11.190562,13.166624,0,0,26.718348,81.035141,18.842079,9.4210396,0,0,7.5112681,0.94328856,0.39364117,0.02060049,0.056711424,0.60635883,0.036110934,343.93811,143.52788,7.5112681,20.677893,221.08813,13.166624,2.04,-2.036,2.04,-2.036,0.10441177,0.1694499,0.94328856,0.39364117,0.02060049,0.056711424,0.60635883,0.036110934,343.93811,143.52788,7.5112681,20.677893,221.08813,13.166624,0.10441177,0.1694499,20.280001,9.212018,4.1599998,15.744835,7.0776024,3.1713741,4.1272473,55.148273,31.005726,10.512269,3,0,0,0,14,28.263119,0,0,0,259.59702,63.943565,0,3.1010001,32.999664,37.859333,0,17.233564,3.185575,123.50769,0,129.01579,0,47.949825,10.4216,0,84.765259,0.69307917,18.915859,5.513495,123.50229,19.990313,138.37114,70.760002,0.78682876,364.616,486.05746,3.45648,6.5802302,-202.02222,-1523.6216,74.618156,-8.5329103,8.5329103,-1.27913,107.30656,21.5516,6.5735207,62.416885,0.18240254,-5.7597184,1.8562107,5.3876338,0.87694603,15.911836,55.843365,5.9947457,-204.03041,-1512.6996,7.7330399,-8.81884,8.81884,-1.2032599,1.0277894,6404.8608,4.0923328,7.0043831,-183.86911,-1489.7947,50.354061,-8.8302202,8.8302202,-1.57367,612.59686,406.66772,205.92912,580.61481,31.982038,829.60217,419.2717,200.73859,410.33044,0.66384232,0.33615768,0.94779271,0.052207317,1.3542384,0.68441701,386.04639,1.0856694,0.051159743,3.800662,2.2418218,0.85965347,352.26562
mol2886,Oc1[nH0]c([nH0][nH0]1c1ccccc1)C1CCCCC1,196.5,10,0.5,1,5,3.0474527,8.0321035,614,25,11,35,51.980183,1.4851481,17,3,0.081081077,11,37,0,3,0.081081077,26,0,10.28849,8.4996357,6.5574961,5.0158553,0,243.31,18,0,0,14,0,0,0,3,1,0,0,20,12.372033,9.3804693,8.8433371,5.9663267,0,0.53921634,5.321928,94,1.5737154,1.3561746,-1.3561746,0.19834016,0.2426976,46.919247,28.026482,0,11.190562,10.324173,17.440542,0,41.912434,62.868652,9.4210396,5.6825762,0,0,7.7675405,0.85290092,0.5284642,0.032156639,0.14709906,0.4715358,0.11494242,206.021,127.65224,7.7675405,35.532257,113.90101,27.764715,1.359,-1.355,1.359,-1.355,0.19793966,0.24280442,0.85290092,0.5284642,0.032156639,0.14709906,0.4715358,0.11494242,206.021,127.65224,7.7675405,35.532257,113.90101,27.764715,0.19793966,0.24280442,13.005,5.9698215,2.9629629,9.8166399,4.4252381,2.1669705,2.4133873,40.07748,21.88452,7.0898743,3,0,0,1,11,15.103616,0,0,0,160.29349,35.330658,13.566921,3.0206001,25.385227,35.225109,0,0,2.3279202,0,4.4107962,90.972672,94.342026,4.3857732,6.8849802,0,60.610332,0,11.12449,2.7567475,182.55795,0,0,50.939999,0.71346033,241.55325,341.02808,2.494,1.2301134,-128.61504,-828.53357,45.643589,-9.01647,9.01647,-0.24395999,27.361883,6.5347462,-3.5434198,25.478592,0.00014667625,-1.144327,0.7250849,2.9341123,0.45566985,-8.3107996,29.022011,1.5753454,-128.9828,-824.67694,-0.059,-9.0598698,9.0598698,-0.34257001,0.2263505,3059.5867,3.5461035,1.9073212,-117.10641,-808.77698,12.46542,-9.2255602,9.2255602,-0.52276999,483.138,332.20325,150.93475,424.24719,58.890827,451.46423,204.51659,181.26851,246.94765,0.68759495,0.31240505,0.87810767,0.12189235,0.93444157,0.42330882,274.85056,0.98925352,0.066447169,3.718729,1.3525549,0.95858973,245.95312
mol2887,O=C1CC2C(C)C(=O)C34C1C1(C)C(=O)CCC(C)(C)C1CC4OC(OC23)(C)C,196.8,8,0.375,0.60000002,5,2.8145432,9.4077826,1500,71,0,60,78.761871,1.3126979,32,6,0.09375,0,64,3,6,0.09375,61,0,17.833771,15.792529,10.830849,9.3388233,0,388.504,28,0,0,23,0,0,0,0,5,0,0,32,20.438793,16.02458,12.870534,9.6148796,0,0.40790597,6,178,1.7409253,1.9409354,-1.9409354,0.085125066,0.17768209,145.36421,18.34063,25.375559,1.1085443,0,0,0,54.89798,74.990707,0,0,0,40.700764,5.0075121,0.87504089,0.48005393,0.12495909,0.12495909,0.51994604,0,320.07764,175.59697,45.708275,45.708275,190.18893,0,1.944,-1.943,1.944,-1.943,0.084876545,0.17756048,0.87504089,0.48005393,0.12495909,0.12495909,0.51994604,0,320.07764,175.59697,45.708275,45.708275,190.18893,0,0.084876545,0.17756048,19.933594,5.6177287,2.1823347,18.028116,5.0610223,1.9606458,3.2585962,65.827377,41.688625,10.288459,5,0,0,0,20,45.708275,0,0,0,266.5444,25.375559,0,3.3322001,0,17.062834,106.52372,0,17.643185,0,0,0,75.473625,199.95609,10.1269,93.586426,0,17.643185,12.937299,0,75.473625,17.062834,199.95609,69.669998,0.73144484,365.78592,531.146,2.0810001,2.5383651,-216.03366,-2036.1638,-52.34967,-9.6929398,9.6929398,0.56972998,255.5526,119.62417,-7.0113649,77.016243,0.27043992,-3.2897525,0.47149968,29.918085,0.42738494,28.49514,83.979012,2.323519,-216.68919,-1999.4795,12.07787,-10.29508,10.29508,0.41817001,0.51926577,4231.7422,3.300364,2.3918102,-203.0424,-2008.0349,-75.751877,-9.9782104,9.9782104,0.45468,572.49896,397.66339,174.83559,495.47211,77.026871,773.05762,339.70554,222.82779,433.35208,0.69460976,0.30539021,0.86545503,0.13454498,1.3503214,0.59337318,385.29559,1.04292,0.267903,2.7970338,2.0632262,1.4477265,372.51562
mol2892,O=C1Oc2ccccc2C(N)=C1CN1CCCC1,197,9,0.44444445,0.80000001,5,2.9322681,8.0496798,583,27,6,34,51.670769,1.5197284,16,3,0.083333336,6,36,2,3,0.083333336,28,0,10.185995,8.3449354,6.2806344,4.4309034,0,244.29399,18,0,0,14,0,0,0,2,2,0,0,20,12.53517,9.2507124,8.7540197,5.5580783,0,0.53921634,5.321928,96,1.6571947,1.412595,-1.412595,0.21063165,0.21329962,64.754272,27.728603,17.238026,0,0,14.708499,0,56.042179,36.764713,0,0,0,16.070677,6.6511192,0.84401321,0.4814536,0.094690688,0.1559868,0.5185464,0.061296117,202.5278,115.52869,22.721796,37.430294,124.42941,14.708499,1.416,-1.4119999,1.416,-1.4119999,0.21045198,0.21317281,0.84401321,0.4814536,0.094690688,0.1559868,0.5185464,0.061296117,202.5278,115.52869,22.721796,37.430294,124.42941,14.708499,0.21045198,0.21317281,13.005,5.5510206,2.6592798,9.891531,4.1483188,1.9614694,2.2796235,39.112686,21.685312,6.887187,2,0,0,1,11,13.566921,0,0,17.742489,160.16656,32.370327,0,1.3712,43.897076,10.869778,23.862217,55.318733,3.185575,3.185575,0,73.329483,37.736813,5.2434282,6.8858399,23.862217,14.124202,0,11.614578,35.653934,108.30955,63.064198,0,55.560001,0.72918367,239.9581,335.02396,1.974,6.6623054,-132.99266,-856.64899,-28.88909,-8.8385096,8.8385096,-0.66378999,56.615479,21.721289,1.8320826,35.982861,0.012785507,-3.9571433,0.64715761,2.9459224,0.25911039,-4.6945343,34.150776,5.5995631,-133.33885,-851.97644,-37.738289,-9.0965099,9.0965099,-0.92088002,0.82509202,2535.6855,3.221746,5.7971115,-122.16421,-838.2843,-46.50798,-8.9141998,8.9141998,-0.87221998,459.73386,307.77194,151.9619,395.72308,64.010773,435.80508,214.57021,155.81004,221.23486,0.66945678,0.33054322,0.86076558,0.13923442,0.94795078,0.46672702,267.12216,1.0194846,0.10069843,3.2736197,1.3690503,1.0388182,239.625
mol2894,Clc1ccc2oc3CCC(C)(c4cc(oc4c3c2c1)C)c1ccccc1OC,197.5,11,0.45454547,0.83333331,6,3.208813,9.3630333,1754,56,20,49,68.088127,1.3895537,21,5,0.094339624,21,53,0,5,0.094339624,32,0,16.891653,14.533015,9.8456573,7.8498411,0,392.88199,28,0,0,24,1,0,0,0,3,0,0,32,19.465891,16.34457,13.508187,10.182488,0,0.40790597,6,162,1.4760182,1.7596184,-1.7596184,0.081290849,0.26115915,85.289658,57.586304,33.834076,0,0,0,0,90.932053,85.094337,0,0,0,0,7.5112681,0.9791497,0.5094763,0.020850288,0.020850288,0.49052373,0,352.73642,183.53766,7.5112681,7.5112681,176.71004,0,1.757,-1.7589999,1.757,-1.7589999,0.081388734,0.26151222,0.9791497,0.5094763,0.020850288,0.020850288,0.49052373,0,352.73642,183.53766,7.5112681,7.5112681,176.71004,0,0.081388734,0.26151222,19.933594,7.6018324,3.2600307,15.451543,5.8332458,2.4836106,3.219023,60.828651,29.125347,11.146028,0,0,0,0,20,0,0,0,0,295.49612,49.803867,0,6.94169,10.999887,0,0,0,17.268791,73.266968,0,160.68965,18.868406,111.04411,11.1772,19.014692,10.999887,0,22.51222,19.544178,178.88228,0,141.18454,35.509998,0.74757671,360.24768,525.54071,6.7820001,2.8275206,-203.53563,-1623.9192,1.06366,-8.2497902,8.2497902,-0.45798999,76.542786,12.279193,-3.1158955,49.326107,0.097970203,-4.1675658,0.77364653,8.3216295,0.88888538,5.7442389,52.442005,2.4813974,-203.12433,-1609.1246,-25.37265,-8.4724102,8.4724102,-0.68364,0.91426456,6811.1309,4.1636915,2.0859773,-189.17227,-1599.264,-19.54833,-8.3424101,8.3424101,-0.51229,623.89319,387.47693,236.41623,607.15143,16.741776,680.797,415.85617,151.0607,264.94083,0.62106293,0.37893704,0.97316563,0.026834361,1.0912076,0.66655028,393.71024,1.0463773,0.14732577,3.5422823,1.9358025,1.3596356,375.46875
mol2897,O=[N+]([O-])c1cc([N+](=O)[O-])c(NCC(=O)OCC)cc1NCC(=O)OCC,197.5,14,0.5,1,7,3.4896808,9.1263542,1779,37,6,44,79.853371,1.8148494,18,14,0.31818181,6,44,4,14,0.31818181,34,0,14.143541,8.9831276,7.5544848,3.7760208,1,370.31799,26,0,0,14,0,0,0,4,8,0,0,26,19.689871,9.7067423,12.294131,4.5303698,0,0.39124358,5.7004399,120,2.7469592,2.830508,-2.830508,0.10430791,0.11111259,25.592316,132.65117,17.238026,0,0,42.816101,0,49.750259,0,0,0,0,95.269722,5.0075121,0.61150265,0.40732357,0.27225196,0.38849735,0.59267646,0.1162454,225.23177,150.0275,100.27723,143.09334,218.29761,42.816101,2.8269999,-2.8310001,2.8269999,-2.8310001,0.1043509,0.1112681,0.61150265,0.40732357,0.27225196,0.38849735,0.59267646,0.1162454,225.23177,150.0275,100.27723,143.09334,218.29761,42.816101,0.1043509,0.1112681,24.038462,12.456747,8.2799997,18.636497,9.5523195,6.2998462,6.8469911,47.458275,29.257727,8.6622,2,0,0,2,10,27.133842,0,0,11.365152,183.20592,129.08481,0,1.4529999,0,65.683662,69.724205,180.60168,0,0,0,35.286369,0,77.679024,8.9996204,83.895439,0,101.87002,0,47.048492,35.286369,94.222603,66.652031,168.3,0.86449754,368.3251,428.36209,1.36,2.0271816,-235.25896,-1581.0653,-128.0938,-9.6887703,9.6887703,-0.91845,84.87394,33.857403,-5.0499458,32.448681,0.071446836,-1.5695952,1.4095169,3.560648,0.84494072,13.526241,37.498627,2.7584717,-236.02785,-1563.6417,-86.146622,-9.9607096,9.9607096,-1.2624,0.28590393,7871.4043,4.6104012,2.2550762,-213.74123,-1543.597,-152.10149,-9.8534002,9.8534002,-1.34876,622.71271,356.04031,266.67242,380.55438,242.15833,1006.5259,754.94958,89.367889,251.57634,0.5717569,0.42824307,0.61112356,0.38887647,1.6163568,1.2123562,378.52478,1.1688293,0.023628522,4.8986754,1.6713781,0.75300342,316.82812
mol2899,I.S(CC)C(=NNc1ccccc1)C(N)=NNc1ccccc1,197.5,13,1,0,0,3.4737678,8.6106911,1227,27,12,43,71.281181,1.6577018,20,9,0.20930232,12,43,2,11,0.25581396,29,0,15.915745,9.4806099,7.9399743,4.7784739,0,441.341,23,0,0,16,0,0,1,5,0,0,1,23,15.62311,11.087576,10.792025,6.6734333,0,0.42622864,5.523562,102,1.2316741e-07,1.9022748,-1.9022748,0.090577647,0.20001623,34.726032,42.653858,7.8321638,54.342228,0,0,0,59.696991,92.2771,73.00206,26.592789,0,0,6.6511192,0.98327917,0.64916217,0.016720835,0.016720835,0.35083783,0,391.12323,258.22006,6.6511192,6.6511192,139.55429,0,1.903,-1.901,1.903,-1.901,0.090383604,0.19989479,0.98327917,0.64916217,0.016720835,0.016720835,0.35083783,0,391.12323,258.22006,6.6511192,6.6511192,139.55429,0,0.090383604,0.19989479,21.043478,12.375,8.0808077,19.388729,11.357534,7.394568,9.5742674,55.245861,28.39414,10.885929,2,0,0,3,14,18.842079,0,0,36.584568,283.12662,33.265278,0,4.3196001,32.897186,39.226284,0,17.233564,0,33.326015,0,176.43184,0,140.93013,11.24518,0,33.326015,0,0,74.187141,176.43184,20.683392,135.41664,74.800003,0.93100393,397.77435,474.04849,6.237,3.3189592,-169.01695,-1106.7325,143.48029,-8.1644096,8.1644096,-0.30197999,76.704987,19.450043,2.6401796,41.917233,0.14728023,-3.1486614,-1.0852867,4.5932918,2.6086602,11.682428,39.277054,2.5679505,-170.51874,-1106.8339,127.99528,-8.6296701,8.6296701,-0.29186001,0.17902535,30301.918,8.2860575,3.1818123,-151.17413,-1072.9889,162.70378,-8.3445702,8.3445702,-0.97132999,776.06171,384.29398,391.76773,766.44116,9.6205702,731.3114,744.75049,7.473763,13.439035,0.49518481,0.50481516,0.98760337,0.012396656,0.94233668,0.95965368,420.46912,1.3481207,0.14731972,4.4479861,3.148834,1.7072371,327.375
mol2900,O=C(N)NN=C(O)C=Cc1ccccc1,197.5,10,0.5,1,5,3.153569,7.4608922,446,15,6,26,44.183517,1.699366,11,6,0.23076923,6,26,3,8,0.30769232,17,0,7.9214778,5.5414519,4.2349868,2.8213673,0,205.217,15,0,0,10,0,0,0,3,2,0,0,15,11.096012,6.6817985,7.1815405,4.1329932,0,0.56650949,4.9068904,66,2.0351372,1.6903703,-1.6903703,0.19744453,0.20742834,0,29.857702,0,38.806568,10.324173,0,17.440542,14.463444,73.529427,9.4210396,0,17.442276,0,14.418659,0.73582351,0.5727632,0.14116257,0.26417652,0.42723683,0.12301393,166.07819,129.27484,31.860935,59.625648,96.428986,27.764715,1.6900001,-1.691,1.6900001,-1.691,0.19763313,0.20756948,0.73582351,0.5727632,0.14116257,0.26417652,0.42723683,0.12301393,166.07819,129.27484,31.860935,59.625648,96.428986,27.764715,0.19763313,0.20756948,13.066667,7.3024693,6.2222223,9.0711193,4.9230032,4.0944257,2.9771433,29.838722,12.983277,5.6610818,3,0,0,3,8,22.987961,0,0,27.163528,112.868,30.390074,13.566921,1.2395999,50.785416,9.644557,0,25.385227,3.185575,16.663008,0,105.85911,17.643185,23.862217,5.8258901,23.862217,16.663008,43.273457,3.185575,32.897186,105.85911,27.287741,0,87.709999,0.7601071,225.70383,269.98431,1.7130001,3.4251547,-116.72221,-609.98895,1.84931,-9.0256596,9.0256596,-0.52271003,38.646282,7.6461697,-6.06705,18.545122,0.013151428,-7.0057149,0.3283678,1.5353425,1.0482949,10.578128,24.612171,4.1966653,-117.02972,-608.26727,-12.38252,-9.1232996,9.1232996,-0.56952,0.50877553,2325.9087,3.3665857,4.2325892,-105.23363,-592.3584,-6.75314,-8.7922602,8.7922602,-0.70089,429.1698,245.50148,183.6683,304.46115,124.70863,414.89752,310.5831,61.833183,104.31441,0.57203811,0.42796186,0.70941889,0.29058111,0.96674442,0.72368354,232.59886,1.0644207,0.029049506,3.2060204,1.5603765,0.54643142,192.79688
mol2903,O=C(OC)C1=C(NC(C)=C(C(=O)OC)C1c1ccccc1)C,197.60001,8,0.5,1,4,2.8143754,8.6932068,926,38,6,41,61.462143,1.4990766,19,9,0.21428572,6,42,4,9,0.21428572,32,0,13.097095,10.964102,6.9097023,4.7767091,0,301.34198,22,0,0,17,0,0,0,1,4,0,0,23,16.275656,12.154336,10.506437,6.3045306,0,0.4530769,5.523562,110,2.3256207,1.8069355,-1.8069355,0.16140267,0.17429592,97.669197,46.919247,8.6190128,0,0,29.416998,0,39.703896,61.274521,0,0,0,27.270733,5.0075121,0.80468839,0.421857,0.10218479,0.19531159,0.578143,0.093126804,254.18587,133.25665,32.278244,61.695244,182.62445,29.416998,1.8099999,-1.808,1.8099999,-1.808,0.16132596,0.17422566,0.80468839,0.421857,0.10218479,0.19531159,0.578143,0.093126804,254.18587,133.25665,32.278244,61.695244,182.62445,29.416998,0.16132596,0.17422566,18.340265,8.203125,3.9256198,13.861401,6.1106944,2.8936627,3.8501265,46.897068,27.178932,8.4136162,2,0,0,1,13,27.133842,0,0,5.6825762,218.01039,47.823612,0,2.2674,18.01075,15.490929,69.724205,0,3.185575,82.652382,4.4107962,88.215919,0,66.652031,8.1750698,69.724205,0,18.01075,19.481016,0,88.215919,15.490929,137.41977,64.629997,0.73166305,315.8811,411.85895,2.5580001,3.3065956,-170.26633,-1222.7639,-117.69806,-8.5766201,8.5766201,-0.17117999,58.098839,10.064443,-1.4378785,40.584866,0.014127602,-3.0985863,0.1569656,4.4013381,0.32193512,2.8770988,42.022747,2.7056277,-170.75691,-1209.879,-111.92706,-8.8143396,8.8143396,-0.25661999,0.25910151,3004.1592,3.1574147,3.101398,-158.00327,-1200.8217,-120.66028,-8.6293402,8.6293402,-0.24151,544.5752,396.27203,148.30318,492.30167,52.273567,717.25238,268.13214,247.96887,449.12027,0.72767186,0.27232817,0.90401036,0.095989615,1.317086,0.49236932,334.64279,1.0233412,0.3861576,2.4148862,2.3495717,1.5006485,294.46875
mol2910,O=C1CC2CC(O)CCC2(C)C2CCC3(C)C(CCC3O)C12,198,10,0.5,1,5,2.9304628,8.6576719,889,47,0,52,63.750637,1.2259738,30,4,0.07272727,0,55,1,4,0.07272727,54,0,13.923632,12.620955,9.2489624,8.5284405,0,306.44598,22,0,0,19,0,0,0,0,3,0,0,25,15.698306,12.698306,10.359844,8.6277933,0,0.47938794,5.643856,132,1.6723584,1.5593213,-1.5593213,0.13454576,0.25124809,119.60135,18.34063,8.458519,0,20.648346,0,0,60.909191,37.495354,0,0,0,13.566921,15.535081,0.83110023,0.43287799,0.098799758,0.1688998,0.56712198,0.070100039,244.80505,127.50655,29.102001,49.750347,167.04884,20.648346,1.5599999,-1.559,1.5599999,-1.559,0.13461539,0.25144324,0.83110023,0.43287799,0.098799758,0.1688998,0.56712198,0.070100039,244.80505,127.50655,29.102001,49.750347,167.04884,20.648346,0.13461539,0.25144324,15.5232,4.9970255,2.0424616,14.877172,4.7789783,1.9503583,3.2317133,55.849789,33.754211,8.4958544,3,0,0,2,18,13.566921,0,0,0,211.03606,8.458519,27.133842,2.9298999,50.770454,5.6876111,36.799515,0,17.643185,0,0,0,150.94725,66.652031,8.4130602,23.862217,50.770454,17.643185,12.937299,0,150.94725,5.6876111,66.652031,57.529999,0.69537866,294.55539,440.68939,2.651,2.7411294,-165.21301,-1367.2163,-182.08669,-10.0695,10.0695,0.94831002,77.137337,15.197857,-0.51094568,38.604137,0.076943301,-3.8492506,0.17583928,8.6112881,0.025922906,14.471268,39.115086,2.3300529,-165.74112,-1343.1788,-125.92467,-10.44062,10.44062,0.73873001,0.61873686,3687.719,3.4689813,2.674237,-155.99271,-1351.0115,-169.8838,-10.30528,10.30528,0.88200998,504.7634,389.88028,114.88313,394.55328,110.21011,608.21326,179.1028,274.99716,429.11044,0.77240205,0.22759797,0.78165984,0.21834013,1.2049471,0.35482523,326.47397,0.96594483,0.1281648,3.1760638,1.5299805,1.1370343,317.25
mol2915,O=C1N(N=C(N1C(=O)N)C1CCCCC1)c1ccccc1,198,10,0.5,1,5,3.034874,8.5173464,876,33,6,39,62.468678,1.601761,18,4,0.097560972,6,41,3,4,0.097560972,32,0,11.735124,8.9996357,7.2544193,5.0158553,0,286.33499,21,0,0,15,0,0,0,4,2,0,0,23,14.819627,9.957819,10.18154,5.9663267,0,0.48250595,5.523562,110,1.7260739,1.8653225,-1.8653225,0.1926858,0.18826665,46.919247,28.026482,11.190562,17.238026,0,0,34.881084,41.912434,62.868652,9.4210396,0,27.133842,0,6.6511192,0.76011235,0.51699901,0.11802916,0.23988768,0.48300096,0.12185851,217.57645,147.98709,33.784962,68.666046,138.2554,34.881084,1.868,-1.865,1.868,-1.865,0.19218415,0.18820375,0.76011235,0.51699901,0.11802916,0.23988768,0.48300096,0.12185851,217.57645,147.98709,33.784962,68.666046,138.2554,34.881084,0.19218415,0.18820375,15.879017,7.0507812,3.3471074,11.598983,5.062501,2.3715806,2.7961838,44.406273,24.893726,7.8622289,3,0,0,1,11,36.554882,0,0,17.742489,160.29349,52.771198,0,2.9010999,35.898979,15.112146,0,0,4.4107962,16.663008,0,88.215919,94.342026,50.481178,7.9749398,47.724434,19.787321,7.4125876,0,35.653934,182.55795,11.987832,0,79,0.74875456,286.24249,382.41501,2.747,0.34901863,-157.6411,-1091.9009,11.36454,-8.8421803,8.8421803,-0.19058,53.961662,22.263887,-9.2482433,28.433641,0.034244694,-2.7251182,0.1238575,3.4942644,0.87705231,-0.38823199,37.681885,3.1398835,-158.08736,-1083.6409,-27.073561,-8.9385796,8.9385796,-0.048390001,0.22925223,3517.0508,3.5047102,0.85511929,-142.69238,-1063.6819,-24.791599,-8.9766302,8.9766302,-0.31009999,511.26822,343.73083,167.5374,435.12537,76.142876,642.08917,312.45724,176.19344,329.63196,0.67231017,0.32768983,0.85107058,0.14892942,1.2558753,0.6111415,304.38815,1.0346341,0.063366793,3.3488586,2.0047734,0.84300023,276.75
mol2918,O=C1CCC2(C)C(CCC3C2CCC2(C)C(=O)CCC32O)C1,198.5,10,0.5,1,5,2.9325483,8.6528368,885,50,0,50,62.121361,1.2424272,28,3,0.056603774,0,53,2,3,0.056603774,51,0,13.859722,12.596012,9.0855274,8.4536724,0,304.42999,22,0,0,19,0,0,0,0,3,0,0,25,15.750712,12.750712,10.311132,8.6564322,0,0.47938794,5.643856,134,1.6807132,1.4212216,-1.4212216,0.14790778,0.27252352,141.26936,0,16.917038,0,10.324173,0,0,52.207878,37.495354,0,0,0,27.133842,7.7675405,0.84570724,0.42510462,0.11907053,0.15429278,0.57489538,0.035222236,247.88963,124.60461,34.901382,45.225555,168.51057,10.324173,1.4220001,-1.42,1.4220001,-1.42,0.14767933,0.2725352,0.84570724,0.42510462,0.11907053,0.15429278,0.57489538,0.035222236,247.88963,124.60461,34.901382,45.225555,168.51057,10.324173,0.14767933,0.2725352,15.5232,4.7619047,1.8554688,14.249318,4.3524628,1.6906797,2.8190739,54.516205,32.525795,8.4442472,3,0,0,1,17,27.133842,0,0,0,207.71896,16.917038,13.566921,3.2822001,25.385227,11.375222,47.724434,0,13.232388,0,0,0,169.81564,66.652031,8.3200798,47.724434,25.385227,13.232388,0,0,169.81564,11.375222,66.652031,54.369999,0.70251024,293.1152,433.34598,2.2490001,2.7410598,-163.96703,-1348.053,-149.29828,-10.12546,10.12546,0.79944998,93.18396,22.138063,-1.0622671,43.300339,0.2774435,-6.3484521,0.30210897,9.3213673,0.096949182,17.844637,44.362606,2.1843321,-164.45386,-1327.0515,-94.702477,-10.40908,10.40908,0.58424997,0.56876391,3498.501,3.389981,2.643194,-154.62442,-1330.6467,-149.40463,-10.34435,10.34435,0.72395003,489.85675,358.09491,131.76184,398.89236,90.964371,509.21094,187.10182,226.33305,322.10913,0.73101962,0.26898038,0.81430411,0.18569587,1.0395099,0.38195214,320.18753,0.9953267,0.19295408,2.8348968,1.5398071,1.245272,305.85938
mol2920,ON=C1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1,198.5,11,0.45454547,0.83333331,6,3.0625429,8.6328869,936,46,0,53,67.289078,1.2696052,31,4,0.071428575,0,56,1,5,0.089285716,55,0,14.092353,12.750712,9.3668766,8.68507,1,305.46201,22,0,0,19,0,0,0,1,2,0,0,25,15.53517,12.828063,10.487165,8.7944603,0,0.47938794,5.643856,130,1.5902082,1.4008445,-1.4008445,0.17604479,0.27928773,126.13036,9.1703148,0,0,20.648346,0,0,78.311821,37.495354,10.885262,0,0,11.166143,7.7675405,0.86874902,0.48288503,0.062782638,0.13125096,0.517115,0.068468325,261.9931,145.62611,18.933683,39.582027,155.94902,20.648346,1.406,-1.4,1.406,-1.4,0.17567568,0.27928573,0.86874902,0.48288503,0.062782638,0.13125096,0.517115,0.068468325,261.9931,145.62611,18.933683,39.582027,155.94902,20.648346,0.17567568,0.27928573,15.5232,5.25,2.1111112,14.877172,5.0209146,2.0159121,3.3953187,56.814583,33.889416,8.7085762,3,0,0,2,18,10.885262,0,0,0,218.38603,6.6995511,30.532444,4.2202001,25.385227,2.7567475,32.07275,0,17.643185,19.399862,0,0,169.81564,66.652031,8.7797604,0,44.785088,43.247288,6.4686494,0,169.81564,2.7567475,66.652031,52.82,0.68209004,301.57513,447.83237,3.9000001,1.9507949,-160.81384,-1348.3588,-96.095421,-9.8068705,9.8068705,1.1067801,99.119774,22.309582,-0.61820108,45.494114,0.12818211,-3.39099,0.497379,9.2106133,0.03686446,21.479904,46.112312,1.5432284,-161.31731,-1326.4747,-52.208832,-10.11696,10.11696,0.78652,0.43881378,3972.9766,3.6064458,1.7979079,-150.87872,-1329.0953,-81.02507,-10.09069,10.09069,0.74450999,515.43256,390.61459,124.81794,426.20236,89.230194,549.2041,174.74512,265.79666,374.45901,0.75783843,0.24216156,0.8268829,0.17311712,1.0655209,0.33902618,336.9111,0.94771999,0.16378899,3.1343606,1.5306115,1.2685024,322.3125
mol2928,S1C2=NC(=O)c3ccccc3N2N=C1C(=O)C,199,8,0.5,1,4,2.7554502,7.8951488,471,28,6,24,45.578979,1.8991241,7,2,0.07692308,6,26,4,2,0.07692308,16,0,9.6922836,6.309401,5.7783775,2.8273504,0,245.26199,17,0,0,11,0,0,0,3,2,0,1,19,11.991199,7.2925286,8.1647034,3.8938468,0,0.56150466,5.2479277,94,1.7750386,1.3262353,-1.3262353,0.21243975,0.21874414,31.543835,25.969635,0,30.300756,0,12.949531,0,44.270424,24.509808,0,15.103616,0,27.133842,0,0.81073236,0.52420878,0.1281219,0.18926764,0.47579125,0.06114573,171.69807,111.01769,27.133842,40.083374,100.76376,12.949531,1.329,-1.326,1.329,-1.326,0.21218961,0.21870287,0.81073236,0.52420878,0.1281219,0.18926764,0.47579125,0.06114573,171.69807,111.01769,27.133842,40.083374,100.76376,12.949531,0.21218961,0.21870287,12.055402,4.5918369,2.0618014,8.4901056,3.1558776,1.3895648,1.5761019,31.831551,15.148449,6.3557997,4,0,0,0,7,42.237457,0,0,0,114.61159,49.949841,0,1.4241,3.0017917,12.76138,23.862217,0,27.047791,33.448536,0,70.572739,0,68.302307,6.6394501,47.724434,33.448536,3.0017917,3.185575,2.7567475,70.572739,12.76138,65.545555,62.099998,0.8637237,211.78145,283.95886,2.9649999,5.1330395,-128.25693,-716.72424,52.93211,-9.1944103,9.1944103,-1.09908,47.504978,19.728062,-1.3739181,23.715225,0.042794324,-2.3216512,-0.42050859,2.3527534,0.099964954,2.086652,25.089144,4.9226718,-130.00592,-719.05853,8.6812,-9.3205795,9.3205795,-1.1137201,0.6554932,2262.9424,3.0375373,4.7558055,-115.72961,-693.08704,30.010509,-9.25667,9.25667,-1.32889,422.39716,217.33672,205.06044,323.96481,98.43235,288.84048,271.91016,12.276263,16.930334,0.51453167,0.48546833,0.7669673,0.2330327,0.68381256,0.643731,231.18227,1.1721003,0.03291975,3.1037052,1.5312351,0.56313008,209.25
mol2929,O=[N+]([O-])c1ccc(NN=CC(C)=CC=CC)c([N+](=O)[O-])c1,199,13,0.46153846,0.85714287,7,3.4577703,8.4616718,1076,28,6,35,62.116219,1.7747492,14,8,0.22857143,6,35,5,11,0.31428573,24,0,11.516086,8.0414515,5.9687171,4.059401,0,290.27899,21,0,0,13,0,0,0,4,4,0,0,21,15.828063,9.2591486,9.9515963,5.5672803,0,0.45371634,5.3923173,96,2.3659241,1.7679095,-1.7679095,0.16788013,0.14612021,54.593136,50.168674,6.6995511,8.6190128,0,13.399102,0,51.958797,36.764713,0,3.8753545,9.4210396,67.862099,0,0.70107532,0.55999857,0.25475594,0.29892468,0.4400014,0.044168767,212.67924,169.882,77.283134,90.682236,133.47948,13.399102,1.767,-1.767,1.767,-1.767,0.16808149,0.14601019,0.70107532,0.55999857,0.25475594,0.29892468,0.4400014,0.044168767,212.67924,169.882,77.283134,90.682236,133.47948,13.399102,0.16808149,0.14601019,19.047619,9.9039783,6.7429762,13.328912,6.7953014,4.5566473,4.3130465,39.823101,18.476898,7.5502601,1,0,0,1,12,9.4210396,0,0,9.4210396,184.23198,87.960747,0,3.4231,0,32.05946,17.214357,101.87002,0,19.848583,0,105.85911,0,74.922272,8.0436497,14.171232,16.663008,101.87002,3.185575,26.158472,105.85911,0,83.866386,116.03,0.80453861,303.36148,360.80182,3.506,8.5207014,-171.64066,-1027.652,90.940887,-8.9389095,8.9389095,-1.6674,54.888626,14.165825,-9.0964661,37.550331,0.00019415029,-9.4936399,1.8679333,3.5859623,2.378032,-2.2816198,46.646797,7.7706022,-172.07202,-1024.2352,109.45313,-9.6394196,9.6394196,-1.5419101,1.0878074,5461.5552,4.3376088,8.2541151,-154.89888,-1002.1981,61.664612,-8.9991302,8.9991302,-1.70346,538.74597,280.25229,258.49368,371.30783,167.43816,495.20581,456.75833,21.758612,38.447468,0.52019376,0.47980624,0.68920761,0.31079242,0.91918236,0.8478176,308.61679,1.1026742,0.0050691906,4.225256,1.8178531,0.30083084,263.25
mol2933,S1c2[nH0][nH0]c([nH0]2NC1c1ccc(OC)cc1)c1ccc(OCC)cc1,199,16,0.5,1,8,3.6190326,8.9530725,1653,38,17,43,73.212082,1.7026066,18,7,0.15217391,17,46,0,7,0.15217391,29,0,14.786141,10.903259,8.9198761,4.8885164,0,354.43399,25,0,0,18,0,0,0,4,2,0,1,28,17.225405,12.405413,12.279519,6.6397595,0,0.43513325,5.8073549,134,1.2893156,1.8271115,-1.8271115,0.11398351,0.1904165,40.002354,91.583733,13.741035,11.190562,13.166624,0,0,94.485641,44.270424,18.842079,0,3.8753545,0,5.0075121,0.93440878,0.49523553,0.026424102,0.065591209,0.5047645,0.03916711,314.11584,166.48102,8.8828669,22.049492,169.68431,13.166624,1.825,-1.8279999,1.825,-1.8279999,0.1139726,0.19037199,0.93440878,0.49523553,0.026424102,0.065591209,0.5047645,0.03916711,314.11584,166.48102,8.8828669,22.049492,169.68431,13.166624,0.1139726,0.19037199,18.367348,8.3471403,3.9835391,14.525844,6.5324817,3.0930715,3.7955921,52.586273,28.429726,9.90487,2,0,0,1,15,18.842079,0,0,9.4210396,246.44662,46.281738,0,3.5678999,21.999775,52.990814,0,20.926258,3.185575,36.076946,0,146.65897,2.3471277,76.03241,9.7691698,0,57.10236,0.69307917,16.019558,23.401724,141.14548,20.926258,100.92942,61.200001,0.77420783,336.16531,457.80212,3.8629999,8.8044796,-182.5956,-1279.2518,99.552528,-8.3598299,8.3598299,-0.67979997,73.881317,22.299929,0.79365259,43.597351,0.043385778,-2.4831901,-0.33299202,6.0045419,0.26565665,2.2691059,42.803696,8.0155439,-184.52621,-1278.0565,40.395191,-8.7182102,8.7182102,-0.54177999,0.92004824,7525.2793,4.6078,8.7984381,-166.02151,-1249.0474,73.668442,-8.7470198,8.7470198,-0.90222001,628.4563,379.45633,248.99997,600.25989,28.196392,692.50781,455.17194,130.45638,237.33588,0.60379112,0.39620888,0.95513386,0.044866115,1.1019188,0.72426981,368.76135,1.0743476,0.05015577,4.6566424,2.0853505,1.0428777,329.90625
mol2936,O=C(Nc1ccc(N(Nc2ccccc2)C(=O)C)cc1)C,199,12,0.5,1,6,3.345799,8.4746418,1010,28,12,38,59.179489,1.557355,17,8,0.20512821,12,39,2,8,0.20512821,25,0,11.959863,9.6961527,6.5611196,4.7320509,1,283.33099,21,0,0,16,0,0,0,3,2,0,0,22,15.242276,11.250712,10.058551,6.6041903,0,0.46827638,5.4594316,102,1.8230069,1.7157373,-1.7157373,0.13942759,0.19021779,76.486771,45.088024,0,17.238026,25.899061,0,0,73.529427,36.764713,0,3.8753545,0,27.133842,0.13689101,0.82632881,0.46199331,0.089075767,0.17367117,0.53800672,0.084595405,252.98232,141.44022,27.270733,53.169796,164.71188,25.899061,1.716,-1.715,1.716,-1.715,0.13927738,0.19008747,0.82632881,0.46199331,0.089075767,0.17367117,0.53800672,0.084595405,252.98232,141.44022,27.270733,53.169796,164.71188,25.899061,0.13927738,0.19008747,17.355371,8.5850182,5.6055365,12.388686,6.0156565,3.8721073,3.5488608,44.399483,22.480518,8.2129908,2,0,0,2,11,27.133842,0,0,15.103616,201.09335,45.997715,0,3.0250001,3.0017917,46.416546,47.724434,0,0,0,0,158.78867,0,74.922272,8.3970404,47.724434,0,3.0017917,0,44.169224,158.78867,10.517568,66.652031,61.439999,0.71987563,306.1521,393.58325,2.2360001,1.9054475,-153.59653,-1022.7043,23.67704,-8.6735897,8.6735897,-0.26405001,85.873428,24.837603,-4.2923398,41.96043,0.20845133,-2.9477339,1.2499604,3.6049402,0.50991875,14.01204,46.252769,2.2759385,-153.95087,-1018.9464,11.3692,-8.8955002,8.8955002,-0.42559001,0.30966902,4077.0076,3.7933569,1.8345493,-140.0882,-999.01337,-5.1784,-8.6269999,8.6269999,-0.34865999,526.47961,338.60703,187.87259,438.40436,88.075279,581.04968,322.20151,150.73445,258.84818,0.64315313,0.35684684,0.83270907,0.16729096,1.1036508,0.61199236,315.93085,1.0099239,0.12953892,3.3796911,1.8617167,1.2164021,280.54688
mol2937,OCc1ccccc1OC1OC(CO)C(O)C(O)C1O,199,9,0.44444445,0.80000001,5,3.0338204,8.3662558,798,33,6,38,56.605396,1.4896157,18,9,0.23076923,6,39,0,9,0.23076923,33,0,10.66293,7.6103659,6.2407684,3.9224854,0,286.28,20,0,0,13,0,0,0,0,7,0,0,21,14.698306,8.2840929,9.5789175,4.7996597,0,0.48464775,5.3923173,100,1.9972323,2.797781,-2.797781,0.075099044,0.14024192,2.2085397,93.811127,19.619715,11.154908,51.620865,0,0,12.254904,36.764713,0,0,0,0,43.845215,0.64809024,0.34232098,0.16162348,0.35190979,0.65767902,0.19028629,175.8139,92.86483,43.845215,95.46608,178.41515,51.620865,2.8,-2.7950001,2.8,-2.7950001,0.075000003,0.14025044,0.64809024,0.34232098,0.16162348,0.35190979,0.65767902,0.19028629,175.8139,92.86483,43.845215,95.46608,178.41515,51.620865,0.075000003,0.14025044,16.371881,7.3198571,3.6213019,14.468102,6.4241943,3.1621897,4.6472945,40.496273,23.509726,6.8134413,6,0,0,5,12,2.503756,0,0,0,158.10205,10.962276,67.834602,-1.376,137.92603,0,45.400986,20.926258,3.185575,0,0,70.572739,0,26.169687,6.6964998,10.999887,137.92603,0,42.830101,0,91.498993,20.926258,0,119.61,0.81814861,271.27997,349.91196,-1.1900001,3.6700692,-180.26004,-1205.6809,-308.69666,-9.4945202,9.4945202,0.038570002,86.761482,12.481035,5.6799145,43.76656,0.04243204,-6.4715552,0.81342876,4.3318052,6.832232,25.32622,38.086643,5.620091,-180.87918,-1180.8169,-242.23918,-8.4865904,8.4865904,0.28551,1.4031805,2913.8447,3.1903453,6.0786357,-167.96143,-1178.7278,-265.34442,-9.2782898,9.2782898,0.15509,479.38403,333.62143,145.7626,296.87686,182.50717,934.14001,407.40649,187.85883,526.73352,0.69593769,0.30406228,0.61928821,0.38071182,1.9486256,0.84985405,293.93314,1.1179401,0.15629818,2.837256,1.7497963,1.1216967,256.07812
mol2938,O=C(O)CCC(NC(=O)C(NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C2)C1)C)C(=O)N,199.5,19,0.47368422,0.89999998,10,4.1202064,9.8328028,4456,50,0,72,111.26448,1.5453399,38,19,0.25675675,0,74,5,19,0.25675675,69,0,19.937838,15.372033,12.468757,9.2549505,0,478.59,34,0,0,24,0,0,0,4,6,0,0,36,24.880104,15.758784,16.075026,9.4923315,0,0.33644459,6.1699252,174,1.2921194,3.5933285,-3.5933285,0.072263718,0.1024518,158.55653,8.5307722,6.2919211,43.095066,62.122295,14.708499,0,97.059494,0,0,0,0,67.834602,14.829332,0.66282219,0.37994206,0.17475466,0.33717784,0.62005794,0.16242318,313.53378,179.72343,82.66394,159.49474,293.30508,76.830795,3.5929999,-3.5929999,3.5929999,-3.5929999,0.07236293,0.10242137,0.66282219,0.37994206,0.17475466,0.33717784,0.62005794,0.16242318,313.53378,179.72343,82.66394,159.49474,293.30508,76.830795,0.07236293,0.10242137,28.569445,12.991926,8.2580643,24.882812,11.266004,7.1390152,8.2449961,76.790131,47.651867,12.5812,6,0,0,6,19,54.267685,0,0,34.790218,243.62611,66.506622,27.133842,0.82889998,86.929436,28.780598,127.27502,43.824806,13.232388,0,0,0,207.55246,33.326015,12.30653,119.31108,0,92.649864,7.9639373,32.897186,207.55246,47.220177,33.326015,167.69,0.7519595,473.02853,636.45715,0.27700001,5.4731216,-275.39053,-2290.4607,-299.70432,-9.7150097,9.7150097,0.62949997,59.33968,8.3695688,-6.2329502,40.754459,0.10593992,-11.653305,0.18458836,7.1657753,2.0485251,2.7593491,46.987408,4.127284,-276.29214,-2259.2646,-247.21924,-10.23142,10.23142,0.62412,0.69267064,21013.236,6.6262021,4.9973507,-253.43304,-2251.636,-291.94455,-9.3561401,9.3561401,0.34259999,810.36615,591.30853,219.05766,605.75043,204.61575,2124.5715,787.07416,372.25085,1337.4973,0.72968066,0.27031934,0.74750209,0.25249791,2.6217425,0.97125745,521.03082,1.0513768,0.036161881,6.3110433,1.8425326,1.2001256,455.20312
mol2939,O=C1CC2CC(O)CCC2(C)C2CCC3(C)C(=O)CCC3C12,199.5,10,0.5,1,5,2.9304628,8.6576719,889,47,0,50,62.121361,1.2424272,28,3,0.056603774,0,53,2,3,0.056603774,51,0,13.807316,12.543606,9.1015177,8.43507,0,304.42999,22,0,0,19,0,0,0,0,3,0,0,25,15.698306,12.698306,10.359844,8.6277933,0,0.47938794,5.643856,132,1.6729476,1.4178671,-1.4178671,0.14795199,0.27631399,128.30266,9.1703148,16.917038,0,10.324173,0,0,52.207878,37.495354,0,0,0,27.133842,7.7675405,0.84368265,0.43068275,0.12063295,0.15631737,0.56931728,0.035684418,244.09325,124.60461,34.901382,45.225555,164.71419,10.324173,1.4170001,-1.418,1.4170001,-1.418,0.14820042,0.27644569,0.84368265,0.43068275,0.12063295,0.15631737,0.56931728,0.035684418,244.09325,124.60461,34.901382,45.225555,164.71419,10.324173,0.14820042,0.27644569,15.5232,4.9970255,2.0424616,14.249318,4.5673671,1.8610653,2.9582667,54.516205,32.525795,8.4574881,3,0,0,1,17,27.133842,0,0,0,202.57753,16.917038,13.566921,3.1380999,25.385227,11.375222,54.193081,0,17.643185,0,0,0,150.94725,66.652031,8.3130798,47.724434,25.385227,17.643185,6.4686494,0,150.94725,11.375222,66.652031,54.369999,0.70251024,289.31882,433.34598,2.04,3.1147771,-163.98256,-1334.6155,-157.55646,-10.07541,10.07541,0.76174998,79.77269,23.304653,-0.62043989,36.71825,0.032507576,-6.0413842,0.24796517,8.1292915,0.042547539,11.340026,37.338688,2.7939487,-164.48265,-1311.0947,-110.01071,-10.41009,10.41009,0.56134999,0.55360192,3635.364,3.4556539,3.1691258,-154.63393,-1317.2383,-154.45514,-10.32449,10.32449,0.69395,498.25607,372.21277,126.04329,398.10614,100.14993,527.42554,178.72939,246.16948,348.69611,0.74703109,0.25296891,0.79899907,0.20100093,1.0585431,0.3587099,324.29581,0.98580849,0.15057799,3.0534661,1.5086302,1.1848786,308.8125
mol2940,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1cccc(N)c1)C,199.5,12,0.5,1,6,3.3544509,9.3521442,1916,49,18,47,69.558243,1.4799626,19,6,0.12,18,50,3,7,0.14,29,0,15.332793,13.005553,8.8938408,7.059401,0,369.42398,28,0,0,23,0,0,0,3,2,0,0,31,19.672998,15.38854,13.558551,10.010003,0,0.39893496,5.9541965,150,1.5161473,2.0982275,-2.0982275,0.12753589,0.17078957,21.704248,92.915283,17.238026,0,10.324173,12.949531,0,92.2771,85.784325,0,0,0,19.249496,14.418659,0.84478623,0.57713866,0.091773644,0.15521379,0.42286131,0.063440144,309.91898,211.72958,33.668156,56.94186,155.13126,23.273705,2.099,-2.0999999,2.099,-2.0999999,0.12767985,0.17047618,0.84478623,0.57713866,0.091773644,0.15521379,0.42286131,0.063440144,309.91898,211.72958,33.668156,56.94186,155.13126,23.273705,0.12767985,0.17047618,21.240376,9.4276857,4.54179,14.31095,6.2506828,2.9769118,3.1947577,58.053066,24.368933,10.881239,3,0,0,2,16,19.249496,0,0,17.742489,239.33595,54.905807,13.566921,5.0088,36.0215,8.0155315,23.862217,25.385227,3.185575,19.971104,0,234.60483,0,44.353004,11.32022,23.862217,16.78553,28.509541,6.37115,16.270418,262.25858,8.0155315,33.326015,78.919998,0.72027498,366.86084,512.89301,3.8889999,5.017127,-193.64151,-1500.9095,56.6991,-8.3242798,8.3242798,-0.81731999,128.10178,13.041492,-0.72830534,67.594597,0.24505328,-3.5243173,1.8383359,6.3949027,0.49506122,38.9874,68.322899,5.41329,-193.96407,-1491.8784,34.903111,-8.4506798,8.4506798,-0.85891998,0.5564394,6824.8442,4.2981725,4.7964964,-177.37144,-1468.186,26.415859,-8.4141798,8.4141798,-0.87068999,638.35895,377.87521,260.48376,564.90076,73.458214,793.16003,547.01587,117.39144,246.14415,0.59194785,0.40805218,0.8849265,0.11507352,1.2424985,0.85690957,391.57111,1.0135089,0.045590159,4.1546788,2.2536643,0.88710082,364.5
mol2942,O=C(O)c1ccc(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)cc1,199.5,13,0.46153846,0.85714287,7,3.5139229,8.8493738,1472,37,15,37,61.54755,1.6634473,13,7,0.17948718,16,39,2,8,0.20512821,20,1,12.763119,9.6188021,7.0889096,4.3987174,0,319.32401,24,0,0,17,0,0,0,5,2,0,0,26,17.104084,11.405413,11.596556,6.357738,0,0.43739632,5.7004399,124,1.4742992,2.0553591,-2.0553591,0.14169639,0.15933444,44.94294,47.52219,20.299505,26.509127,10.324173,14.708499,0,73.529427,24.509808,0,31.038883,5.6825762,13.566921,7.7675405,0.83754855,0.48718596,0.084322423,0.16245148,0.51281404,0.078129053,268.35187,156.09515,27.017036,52.049709,164.30643,25.032671,2.0580001,-2.053,2.0580001,-2.053,0.14139941,0.15927911,0.83754855,0.48718596,0.084322423,0.16245148,0.51281404,0.078129053,268.35187,156.09515,27.017036,52.049709,164.30643,25.032671,0.14139941,0.15927911,18.781065,8.5895061,4.4114585,12.22535,5.4763813,2.7707145,2.7896118,45.69231,19.789692,8.9023504,5,0,0,3,11,32.846104,0,0,9.4210396,182.87546,52.697266,27.133842,2.970484,0,47.075062,0,73.046326,29.375711,16.663008,0,145.43375,0,35.653934,9.0169001,23.862217,66.406982,25.385227,22.115242,24.93325,141.14548,10.502212,32.897186,103.3,0.76931202,320.40158,415.07736,2.7019999,5.4302368,-174.62459,-1131.6597,99.725502,-8.7430096,8.7430096,-1.22978,74.847641,14.90955,4.0814524,48.491467,0.048940603,-5.507731,0.18671565,3.2675133,0.57941228,7.9434571,44.410011,5.8439393,-174.9371,-1128.9625,62.680439,-8.901,8.901,-1.19065,0.87296093,6674.791,4.5719666,5.9713621,-156.534,-1102.4003,65.944031,-8.9490995,8.9490995,-1.3446701,561.84753,311.3302,250.51735,453.77933,108.06822,640.71759,514.31213,60.812851,126.40543,0.55411863,0.44588137,0.80765563,0.19234438,1.1403762,0.91539443,328.28287,1.0512724,0.0075543849,4.3746781,1.9547075,0.38022938,303.75
mol2944,FC(F)(F)C(C(=O)Nc1cccc([N+](=O)[O-])c1)C(F)(F)F,199.5,9,0.44444445,0.80000001,5,3.0954826,8.5038919,930,31,6,27,57.388245,2.1254904,6,6,0.22222222,6,27,2,6,0.22222222,19,0,9.8264971,5.3867512,5.1141653,2.6873927,0,316.15698,21,0,0,10,0,6,0,2,3,0,0,21,16.422285,6.1378284,9.4255571,3.5436769,0,0.45371634,5.3923173,106,2.7217979,2.2222569,-2.2222569,0.18431789,0.14633627,31.209358,25.354963,0,8.6190128,12.949531,6.6995511,18.091003,12.254904,12.254904,0,71.451813,0,47.497971,0.13689101,0.65367931,0.5824945,0.19322927,0.34632069,0.41750553,0.15309143,161.14496,143.59648,47.634861,85.374947,102.92342,37.740086,2.2249999,-2.224,2.2249999,-2.224,0.18426967,0.1461331,0.65367931,0.5824945,0.19322927,0.34632069,0.41750553,0.15309143,161.14496,143.59648,47.634861,85.374947,102.92342,37.740086,0.18426967,0.1461331,19.047619,7.0507812,5.6055365,14.484632,5.2824926,4.1518188,3.6435695,29.548758,16.651241,5.6301446,1,0,0,1,14,13.566921,0,0,5.6825762,159.01337,60.279682,0,3.2741001,0,45.874184,23.862217,50.935009,4.4107962,0,0,70.572739,0,95.274178,5.7326102,30.947832,89.760681,70.864838,0,23.524246,70.572739,5.2587838,0,74.919998,1.1023294,246.5199,286.80811,2.51352,2.2136252,-244.8757,-1280.1652,-310.49704,-9.9947796,9.9947796,-1.3221,41.133492,8.6831484,-11.955262,20.967278,0.028192382,-7.7914748,0.84834439,2.0757163,1.3599235,8.5308132,32.922539,4.6135674,-243.59384,-1270.7236,-276.64972,-10.43718,10.43718,-1.36259,0.65460968,4250.4009,3.6666002,2.2664661,-222.17778,-1227.6012,-330.55667,-9.9365101,9.9365101,-1.4141999,435.418,144.16154,291.25644,319.48776,115.93023,320.75943,647.75433,147.09491,326.9949,0.33108771,0.66891229,0.73374957,0.26625043,0.73667014,1.4876609,247.49095,1.4752148,0.039403722,3.1617742,1.4617319,0.62762392,214.3125
mol2945,N1=NC=2CC3C=CC=C[C+]3[C-]C=2[nH0]2[nH0]c[nH0]c12,200,8,0.5,1,4,2.7587535,7.8874741,467,28,5,26,39.052917,1.5020353,9,0,0,5,29,4,0,0,20,0,8.9846268,6.7485585,5.5342674,3.4998355,0,223.239,17,0,0,12,0,0,0,5,0,0,0,20,11.242276,7.8364987,8.4158163,4.6161566,0,0.58005506,5.321928,98,1.5373204,1.2498237,-1.2498237,0.21590041,0.18147691,19.440624,36.015999,29.767698,0,0,15.681574,0,31.209358,24.509808,9.4210396,28.790041,0,0,0,0.91951406,0.48209867,0,0.080485962,0.5179013,0.080485962,179.15457,93.930244,0,15.681574,100.9059,15.681574,1.25,-1.248,1.25,-1.248,0.21600001,0.18189102,0.91951406,0.48209867,0,0.080485962,0.5179013,0.080485962,179.15457,93.930244,0,15.681574,100.9059,15.681574,0.21600001,0.18189102,10.88,4.2806182,1.7777778,7.5207043,2.8836093,1.1730505,1.2756925,32.621136,14.458863,6.107513,4,0,0,0,7,33.945694,0,0,0,106.04153,47.09771,0,2.4686799,0,35.225109,0,4.4107962,4.4107962,36.082764,18.868406,90.115013,18.868406,1.8990928,6.1683998,0,68.551125,8.8215923,2.7567475,23.524246,106.22667,0,0,55.43,0.7755577,194.83615,287.8432,0.81,5.7122726,-116.63766,-697.91217,194.17075,-8.9323502,8.9323502,-1.58632,38.642319,11.197818,0.70284659,25.740808,0.034730062,-11.760901,-0.42408645,2.7266121,0.070848197,-0.63356262,25.03796,5.4002371,-116.82446,-698.04663,131.69415,-9.0722198,9.0722198,-1.69778,1.5739931,1885.9999,2.9066036,5.5577197,-102.66347,-675.32385,156.00551,-9.0237198,9.0237198,-1.76809,405.25421,249.82843,155.42578,387.26688,17.98735,312.28555,193.97137,94.402657,118.31417,0.61647338,0.38352662,0.95561463,0.044385351,0.77059174,0.47864121,222.68977,1.086569,0.10357951,2.657552,1.5171593,0.85530043,205.45312
mol2946,O1C(=N)C(C#N)=Cc2ccccc12,200,7,0.42857143,0.75,4,2.5055313,7.1040564,232,19,6,19,29.981567,1.5779772,6,1,0.050000001,6,20,2,2,0.1,11,1,6.7422132,5.3867512,3.7865555,2.9047005,0,170.17099,13,0,0,10,0,0,0,2,1,0,0,14,9.2591486,6.5520415,6.3088617,4.2079082,0,0.64772749,4.8073549,66,1.9938474,0.99017358,-0.99017358,0.19072083,0.29245237,2.2085397,29.78545,22.508045,21.568544,0,0,0,24.509808,36.764713,0,17.742489,0,14.700561,0,0.91341823,0.55196768,0.086581782,0.086581782,0.44803232,0,155.08759,93.717567,14.700561,14.700561,76.07058,0,0.99000001,-0.991,0.99000001,-0.991,0.19090909,0.29263371,0.91341823,0.55196768,0.086581782,0.086581782,0.44803232,0,155.08759,93.717567,14.700561,14.700561,76.07058,0,0.19090909,0.29263371,9.5510206,4.0221605,1.92,5.6285872,2.2510049,1.0275881,0.97461367,24.602758,9.1352425,4.8882251,2,0,0,1,8,17.742489,0,0,0,103.75906,23.911806,17.742489,1.963254,10.999887,4.8146005,0,47.661102,3.185575,3.185575,0,102.24471,17.643185,5.2434282,4.8386698,0,42.059242,31.671967,28.216324,0,70.572739,22.457785,0,56.869999,0.75201297,169.78815,226.28732,1.655,4.9486794,-90.825523,-448.11841,69.24221,-9.34027,9.34027,-1.3464,37.858604,12.601182,-0.59799165,23.533037,4.1855666e-05,-5.5699773,0.19208021,1.5960131,0.098276503,-0.063751809,24.131029,5.0707278,-90.948196,-447.19516,49.96632,-9.2561398,9.2561398,-1.40789,0.57546085,1159.6741,2.6105089,4.5379901,-82.076256,-434.97702,60.495529,-9.2839804,9.2839804,-1.46666,358.38797,176.69376,181.69421,314.88666,43.501316,174.92682,180.05898,5.0004606,5.1321502,0.49302366,0.50697631,0.87861949,0.12138051,0.48809344,0.50241351,182.03067,1.0263824,3.2674481e-07,2.5073507,1.4620548,0.0014332418,165.79688
mol2948,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=NNC=1C(=O)N(N(C)C=1C)c1ccccc1,200,16,0.5,1,8,3.7212596,9.9750633,3709,66,12,56,95.282623,1.7014755,21,8,0.13333334,12,60,7,9,0.15000001,41,0,19.104179,14.196153,10.680902,6.2380338,1,471.47699,35,0,0,24,0,0,0,7,4,0,0,39,24.852642,16.292164,16.807438,8.7103434,0,0.34185782,6.2854023,194,1.2726338,3.1454208,-3.1454208,0.093334891,0.11392538,93.773941,62.454636,13.399102,23.937576,10.324173,38.848595,0,55.51239,73.529427,0,22.717434,3.8753545,40.700764,7.7675405,0.77281308,0.4567686,0.11714159,0.22718693,0.54323143,0.11004535,345.32449,204.10291,52.343658,101.51643,242.73802,49.172764,3.145,-3.145,3.145,-3.145,0.093481719,0.11383148,0.77281308,0.4567686,0.11714159,0.22718693,0.54323143,0.11004535,345.32449,204.10291,52.343658,101.51643,242.73802,49.172764,0.093481719,0.11383148,26.60092,11.00654,4.8188233,18.180367,7.43116,3.2247663,3.8600345,67.15065,31.771347,12.502797,6,0,0,3,14,59.542843,0,0,18.842079,243.90091,87.504417,13.566921,1.4886,41.902561,24.291637,71.586647,25.385227,3.185575,107.81946,0,164.03209,0,38.839512,12.99402,71.586647,36.327808,67.287788,11.884645,10.756924,158.78867,21.289846,99.120392,129.94,0.7880125,446.84094,598.31158,1.936,9.0189676,-263.87772,-2209.1162,113.05635,-8.3769398,8.3769398,-1.0288,142.62984,51.001873,4.1856356,67.817619,0.52093619,-12.273047,0.65257651,6.2260656,0.9241637,16.410765,63.631985,7.8566251,-264.50269,-2192.6255,41.983021,-8.7425499,8.7425499,-1.0542001,1.2175697,11322.501,4.900506,8.7710733,-237.3297,-2155.3298,38.88625,-8.3849297,8.3849297,-1.08312,716.77789,445.32825,271.44962,571.88452,144.89336,1400.5574,853.70905,173.87865,546.84833,0.62129188,0.37870812,0.7978546,0.20214541,1.9539629,1.1910371,462.62756,1.1043233,0.063180655,4.7245574,2.2019584,1.1875535,426.9375
mol2953,S1c2[nH0][nH0]c([nH0]2N=C1C(=O)C)C(F)(F)F,200,7,0.42857143,0.75,4,2.6611547,7.518436,345,21,5,18,42.039101,2.3355055,3,3,0.15789473,5,19,2,3,0.15789473,12,0,8.0557413,3.5,4.5138497,1,0,236.177,15,0,0,6,0,3,0,4,1,0,1,16,11.215178,3.809401,6.8928652,1.1993587,0,0.59002918,5,82,2.0631602,1.3790922,-1.3790922,0.32931322,0.21036027,31.543835,0,0,17.134132,13.166624,11.190562,9.0455017,19.760618,0,18.842079,45.146946,0,13.566921,0,0.73818094,0.5424642,0.075625032,0.26181903,0.45753583,0.18619402,132.42761,97.316566,13.566921,46.969608,82.080658,33.402691,1.38,-1.378,1.38,-1.378,0.32898551,0.21044993,0.73818094,0.5424642,0.075625032,0.26181903,0.45753583,0.18619402,132.42761,97.316566,13.566921,46.969608,82.080658,33.402691,0.32898551,0.21044993,11.484375,3.7855999,2.0978148,8.8391314,2.8541279,1.5550258,1.6818675,22.33338,13.426621,4.5469432,4,0,0,0,6,41.83004,0,0,0,93.940475,41.491318,0,1.2367001,0,41.912102,23.862217,0,2.3279202,17.356087,7.7595162,0,0,110.4259,4.4513001,23.862217,96.645935,8.4525948,2.3279202,0,0,6.8095174,65.545555,60.139999,1.1230377,179.39722,210.30194,0.95976001,5.3629456,-156.28938,-712.11578,-44.945549,-9.9612503,9.9612503,-1.64552,30.123247,21.090616,5.1121016,6.7285681,0.041213013,-1.3729371,-0.74484181,0.96192527,0.24803925,2.0457652,1.6164669,5.1347361,-157.24367,-714.97174,-102.71913,-10.68884,10.68884,-1.84216,0.52221328,1827.3354,2.7815721,5.1172385,-138.95341,-675.07147,-73.507736,-10.38532,10.38532,-2.0471799,365.3317,122.02312,243.30858,302.03287,63.29884,168.39189,335.27924,121.28547,166.88733,0.33400637,0.66599363,0.82673597,0.17326403,0.4609288,0.91773921,191.19267,1.4655156,0.073342524,2.6158197,1.2427955,0.70841175,161.15625
mol2955,O=[N+]([O-])c1ccc(cc1C=CC(=O)OC)C=CC(=O)OC,200,12,0.5,1,6,3.3420277,8.4868603,1032,28,6,34,56.055275,1.6486846,13,9,0.2647059,6,34,5,11,0.32352942,23,0,11.438155,8.5414515,5.7811494,3.559401,0,291.259,21,0,0,14,0,0,0,1,6,0,0,21,15.828063,9.8364992,9.972764,5.0993195,0,0.45371634,5.3923173,96,2.4881628,1.8711327,-1.8711327,0.15303475,0.16845231,86.760025,61.686592,0,0,0,36.11655,0,51.228157,0,0,0,0,61.064888,5.0075121,0.66147321,0.3885878,0.21888156,0.33852676,0.61141223,0.11964522,199.67477,117.30056,66.072403,102.18895,184.56317,36.11655,1.873,-1.87,1.873,-1.87,0.15269621,0.16844919,0.66147321,0.3885878,0.21888156,0.33852676,0.61141223,0.11964522,199.67477,117.30056,66.072403,102.18895,184.56317,36.11655,0.15269621,0.16844919,19.047619,9.9039783,6.7429762,13.417765,6.8432665,4.5902042,4.3724446,39.22031,21.215691,7.4532242,2,0,0,0,12,27.133842,0,0,0,190.42143,75.055107,0,1.9672,0,22.576544,69.724205,50.935009,6.37115,70.767738,0,88.215919,35.286369,2.7567475,7.51964,76.809822,0,50.935009,6.37115,2.7567475,88.215919,50.777298,70.767738,98.419998,0.80886757,301.86374,360.08243,3.046,4.8233309,-177.64833,-1024.6084,-105.75151,-10.35221,10.35221,-1.58383,58.235897,7.7891278,-3.7083924,32.459415,0.044727504,-3.0461297,0.78808248,2.1097159,0.26936689,15.04483,36.167809,5.0087576,-178.18831,-1014.365,-93.399811,-10.34757,10.34757,-1.5025899,1.1959107,5366.8628,4.2926016,4.94486,-163.88753,-1003.4824,-115.15729,-10.44487,10.44487,-1.6155601,545.35168,354.69629,190.65543,371.65857,173.69315,664.34613,356.52567,164.04085,307.8205,0.65039915,0.34960085,0.68150252,0.31849748,1.2181976,0.65375364,309.8555,1.1244165,0.022556227,4.1837053,2.0362248,0.62833947,259.03125
mol2960,ON=C(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,200.5,7,0.42857143,0.75,4,2.708365,8.253643,636,31,6,44,58.118587,1.320877,25,12,0.27272728,6,44,1,13,0.29545453,37,0,12.996342,11.6547,6.5519142,5.9047008,0,263.38098,19,0,0,16,0,0,0,1,2,0,0,19,15.008072,12.300965,8.4803991,6.7876935,0,0.48546076,5.2479277,98,3.0261738,1.2581797,-1.2581797,0.19601521,0.28553393,89.573105,23.688843,0,0,20.648346,0,0,49.883102,112.48607,10.885262,0,0,11.166143,7.7675405,0.87861937,0.58935618,0.058061257,0.12138063,0.41064382,0.06331937,286.51639,192.18811,18.933683,39.582027,133.91029,20.648346,1.261,-1.258,1.261,-1.258,0.19587629,0.2853736,0.87861937,0.58935618,0.058061257,0.12138063,0.41064382,0.06331937,286.51639,192.18811,18.933683,39.582027,133.91029,20.648346,0.19587629,0.2853736,17.052631,5.7800002,3.9861591,14.211226,4.7647924,3.2582183,3.5638704,47.533825,27.330175,7.7986531,3,0,0,2,14,10.885262,0,0,0,244.10176,15.158071,30.532444,4.1854,25.385227,2.7567475,25.604103,0,9.5567245,19.399862,0,35.286369,0,238.52553,8.0346603,0,44.785088,25.604103,14.800153,0,35.286369,2.7567475,233.2821,52.82,0.66088462,326.09842,398.52795,4.7649999,1.2120966,-140.49832,-1024.1807,-52.846352,-8.9512396,8.9512396,-0.15566,80.54203,7.8629556,-0.81992,50.786736,0.0039538043,3.7837756,1.9162983,9.4182873,1.6359375,10.553798,51.606655,1.2170078,-140.94608,-1011.4678,-28.07519,-9.0008202,9.0008202,-0.43109,0.23730516,2853.0881,3.2912841,1.0044526,-131.40457,-1005.9718,-54.068821,-8.9132004,8.9132004,-0.26954001,514.73541,353.01062,161.72478,452.07608,62.659302,445.14639,203.44977,191.28583,241.69661,0.68580985,0.31419012,0.8782689,0.1217311,0.86480623,0.39525118,322.05316,0.90611106,0.14406508,2.6569798,2.4351835,1.0084808,290.67188
mol2961,[S+2]([O-])([O-])(OCc1cccc(O[S+2]([O-])([O-])c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1,200.5,19,0.47368422,0.89999998,10,3.9909141,9.7611208,3764,52,18,47,89.832802,1.9113362,14,9,0.18367347,18,49,2,9,0.18367347,29,0,18.06171,10.63531,11.712709,5.8176551,0,494.457,33,0,0,19,0,0,0,2,10,0,2,35,24.225405,12.656489,15.476001,8.3072281,0,0.3442024,6.129283,172,1.4361886,2.7159894,-2.7159894,0.1097618,0.10370322,80.960197,108.26031,23.025566,0,0,21.768305,0,2.2085397,49.019615,0,0,64.033043,77.752289,0,0.61699539,0.45199272,0.3320283,0.38300461,0.54800731,0.05097631,263.47424,193.01349,141.78534,163.55363,234.01439,21.768305,2.7160001,-2.714,2.7160001,-2.714,0.10972018,0.10390568,0.61699539,0.45199272,0.3320283,0.38300461,0.54800731,0.05097631,263.47424,193.01349,141.78534,163.55363,234.01439,21.768305,0.10972018,0.10390568,27.585306,11.823145,7.7398548,22.730478,9.6802826,6.3076468,6.6678019,58.795101,34.600899,11.456257,5,0,0,0,18,68.978142,0,0,0,230.39423,117.69038,0,3.4426,8.545414,110.51461,25.71171,101.87002,3.185575,3.1014678,0,211.71822,0,31.683182,11.26284,119.06002,8.545414,104.97148,8.4290028,5.513495,232.64447,0,17.166298,178.38,0.93426806,427.02789,529.2453,3.9349999,2.7358234,-287.21216,-2038.2334,-118.69348,-9.6210203,9.6210203,-2.15043,58.595921,13.274112,-14.910965,48.42577,0.0095677134,-14.962262,1.6738342,4.8883548,3.711,-9.6757174,63.336735,2.7334349,-290.41141,-2013.295,202.76302,-9.7903605,9.7903605,-2.5586801,0.19792554,15428.229,5.5859079,3.1566129,-264.17093,-1982.495,-141.79529,-9.6593304,9.6593304,-1.97708,718.88959,382.86237,336.02725,420.09137,298.79825,1039.8541,911.97797,46.835091,127.87615,0.53257459,0.46742541,0.58436143,0.41563857,1.4464726,1.2685925,435.75186,1.2851384,0.073226288,4.9854398,2.0083246,1.3490777,384.75
mol2962,O=[N+]([O-])c1ccc(NN=C(c2ccc(OC)cc2)C(CC)C2CCCCC2)c([N+](=O)[O-])c1,200.5,14,0.5,1,7,3.5738113,9.743474,2959,51,12,60,96.15593,1.6025989,28,11,0.17741935,12,62,3,12,0.19354838,47,0,18.321676,14.438793,10.850358,8.3632612,0,440.5,32,0,0,23,0,0,0,4,5,0,0,34,23.087212,15.811191,15.439091,10.031171,0,0.35236704,6.0874629,160,1.6862063,2.3527522,-2.3527522,0.12614885,0.14787444,109.76412,78.122902,6.6995511,8.6190128,0,13.399102,0,65.077194,69.361427,0,13.296394,0,67.862099,2.503756,0.80730647,0.50172091,0.16187015,0.19269355,0.49827909,0.030823398,350.94061,218.10086,70.365852,83.764954,216.60469,13.399102,2.3559999,-2.3510001,2.3559999,-2.3510001,0.12606113,0.14802212,0.80730647,0.50172091,0.16187015,0.19269355,0.49827909,0.030823398,350.94061,218.10086,70.365852,83.764954,216.60469,13.399102,0.12606113,0.14802212,26.602076,13.185255,7.25,20.641665,10.141923,5.5422792,6.5420675,67.560204,35.697796,12.008371,1,0,0,1,20,9.4210396,0,0,9.4210396,285.259,105.62257,0,5.9342999,10.999887,34.816208,0,101.87002,12.007167,52.046875,0,123.50229,113.21043,46.839687,12.32605,14.171232,27.662895,110.6916,8.4290028,26.158472,236.71272,2.7567475,68.709885,125.26,0.75679332,434.70557,582.06116,6.6370001,7.7227764,-249.48445,-2093.8774,21.74729,-9.2313204,9.2313204,-1.50121,105.48277,25.479879,-9.1518917,63.283493,0.017553566,-8.3549757,2.3789401,7.3026352,2.1703367,7.0202723,72.435387,6.1421499,-250.13374,-2068.6653,57.075562,-9.3480301,9.3480301,-1.63161,1.0642852,9091.4014,4.5429969,7.6681356,-228.42357,-2059.3682,3.13269,-9.2643099,9.2643099,-1.56449,707.02966,452.34167,254.68799,543.74072,163.28896,1065.717,598.77142,197.6537,466.94556,0.63977754,0.36022249,0.76904935,0.23095064,1.5073159,0.84688306,463.42783,1.0709212,0.17939153,3.2654119,3.034282,1.3830533,411.32812
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mol2965,O=C1C(C(=O)C)C2CCC1(C)C2(C)C,201,5,0.40000001,0.66666669,3,2.2022989,7.368474,248,27,0,32,39.921799,1.2475562,18,5,0.15151516,0,33,2,5,0.15151516,31,0,9.3854103,8.5689144,5.3694086,4.9611602,1,194.274,14,0,0,12,0,0,0,0,2,0,0,15,10.723615,8.7236147,6.3212028,5.166502,0,0.61744827,4.9068904,82,2.3971784,0.89340574,-0.89340574,0.16800842,0.3323822,76.776947,0,8.458519,8.458519,0,0,0,36.150303,56.243034,0,0,0,27.133842,0,0.87274319,0.56057841,0.1272568,0.1272568,0.43942159,0,186.08733,119.52718,27.133842,27.133842,93.693985,0,0.89700001,-0.89399999,0.89700001,-0.89399999,0.16722408,0.33221477,0.87274319,0.56057841,0.1272568,0.1272568,0.43942159,0,186.08733,119.52718,27.133842,27.133842,93.693985,0,0.16722408,0.33221477,10.515555,2.7692308,1.0414201,9.1572618,2.3838816,0.88861537,1.5592735,34.726273,21.593725,5.4781642,2,0,0,0,10,27.133842,0,0,0,153.66786,16.917038,0,2.2168,0,11.375222,47.724434,0,8.8215923,0,0,0,37.736813,133.30406,5.3790002,47.724434,0,8.8215923,0,0,37.736813,11.375222,133.30406,34.139999,0.68986481,213.22116,281.61169,1.438,2.2747328,-104.87321,-668.09528,79.378708,-8.7340899,8.7340899,0.49857,224.8457,138.73753,-1.5596391,49.595787,0.28456399,-1.3949709,-0.87475818,28.960215,0.19091322,9.3460245,50.914696,2.0001855,-105.22662,-660.07397,97.440086,-9.7920198,9.7920198,0.45638999,0.47087473,1169.4187,2.4534528,2.0865006,-98.925468,-656.41858,51.6506,-8.9906502,8.9906502,0.40761,389.85574,254.24731,135.60843,339.18811,50.667637,228.05984,121.23394,118.63889,106.82591,0.65215743,0.34784257,0.87003493,0.12996508,0.5849852,0.31097126,227.78215,0.94558793,0.33383843,2.156337,1.3940114,1.2459046,205.45312
mol2969,O(C)c1ccccc1NN=C(C#N)c1[nH0]c2ccccc2[nH0]1C,201,11,0.45454547,0.83333331,6,3.316473,8.7529068,1236,36,15,38,59.721378,1.5716152,15,7,0.175,16,40,1,8,0.2,22,1,12.815905,10.118802,7.0295343,4.1547008,0,305.341,23,0,0,17,0,0,0,5,1,0,0,25,16.233841,11.828063,11.240713,6.0412416,0,0.45137304,5.643856,118,1.5537268,1.8235952,-1.8235952,0.10788627,0.18989882,61.032505,75.476418,20.299505,26.509127,0,0,0,49.019615,49.019615,0,31.038883,5.6825762,0,2.503756,0.97446418,0.42817265,0.025535844,0.025535844,0.57182735,0,312.39566,137.26445,8.1863317,8.1863317,183.31755,0,1.826,-1.823,1.826,-1.823,0.10788609,0.18979704,0.97446418,0.42817265,0.025535844,0.025535844,0.57182735,0,312.39566,137.26445,8.1863317,8.1863317,183.31755,0,0.10788609,0.18979704,17.811199,8.3927336,3.9837031,11.896145,5.4926577,2.5670304,2.8409328,46.223896,22.934105,8.8473263,3,0,0,1,11,32.846104,0,0,9.4210396,216.32535,48.951042,0,3.280884,10.999887,39.329597,0,47.661102,2.3279202,52.046875,0,145.43375,0,40.897362,8.9761696,0,77.406876,0,24.173094,24.93325,141.14548,2.7567475,68.281059,75.230003,0.73392624,320.582,416.03772,2.9790001,3.0430534,-161.90289,-1091.7872,145.83273,-8.2676497,8.2676497,-0.70187998,77.174042,18.831089,5.2637687,50.565868,0.0023402015,-3.4028275,0.36687404,3.7831893,0.61539632,3.6246812,45.302097,2.0952396,-162.18004,-1089.25,110.31348,-8.4376402,8.4376402,-0.76156002,0.21424057,5260.7383,4.1507902,2.0348005,-145.10744,-1062.6982,117.69237,-8.4854498,8.4854498,-0.93965,562.64899,361.2937,201.35532,548.74243,13.906581,659.72229,367.07074,159.9384,292.65158,0.64212984,0.35787019,0.97528374,0.024716262,1.172529,0.65239733,329.39648,1.0038437,0.0053763669,4.2950687,1.9982406,0.31493038,304.17188
mol2972,s1c2sc(c(N)c2c(N)c1C(=O)OCC)C(=O)OCC,201,12,0.5,1,6,3.1970742,8.3342361,823,32,8,34,64.651215,1.9015064,14,10,0.2857143,9,35,2,10,0.2857143,24,0,12.651397,7.4142137,7.5849004,3.1642137,0,314.38599,20,0,0,12,0,0,0,2,4,0,2,21,14.861443,8.0330153,9.5064373,3.7475469,0,0.48464775,5.3923173,102,2.0100548,1.9523219,-1.9523219,0.14570393,0.15998983,47.360622,46.96413,34.476051,39.521236,0,29.416998,0,39.703896,0,6.1606631,0,0,27.133842,18.309752,0.74100912,0.31589359,0.15721859,0.25899091,0.68410641,0.10177231,214.1866,91.308151,45.443592,74.860588,197.73904,29.416998,1.95,-1.951,1.95,-1.951,0.14564103,0.159918,0.74100912,0.31589359,0.15721859,0.25899091,0.68410641,0.10177231,214.1866,91.308151,45.443592,74.860588,197.73904,29.416998,0.14564103,0.159918,16.371881,6.8400002,3.1224489,14.703457,6.1063085,2.7753472,4.489192,41.663101,24.292898,7.9737496,2,0,0,2,10,27.133842,0,0,35.484978,159.19348,47.823612,0,2.4806001,65.794373,15.490929,21.999775,41.852516,50.441235,0,0,2.5729644,0,134.7209,8.0439796,69.724205,0,0,2.7168026,8.0864592,65.794373,57.343445,129.20741,104.64,0.87490368,289.04718,359.33783,1.824,4.523901,-165.41615,-1026.2111,-141.46196,-7.9183502,7.9183502,-0.84671003,29.316891,19.234901,-4.2699957,14.01778,0.00082339632,1.900082,-2.9733551,4.6630406,0.71555769,-5.6262999,18.287775,5.6036539,-168.83168,-1019.8286,-128.90085,-8.9020004,8.9020004,-1.12,0.059392121,4585.0391,3.8189144,6.1936774,-152.15016,-999.37024,-113.94181,-8.4450197,8.4450197,-1.29581,528.55212,399.81311,128.73903,437.36386,91.188293,779.63556,251.16985,271.0741,528.4657,0.7564308,0.24356921,0.82747531,0.17252469,1.4750401,0.47520354,303.01169,1.2136991,0.031168308,4.3771248,1.3009977,0.77276158,259.03125
mol2974,O=C1N(C(=O)C2C(=NOC12)C(=O)c1ccc(C)cc1)c1ccc(cc1)C(=O)O,201,15,0.46666667,0.875,8,3.5731153,9.3097811,2071,49,12,42,69.226028,1.6482387,14,6,0.13333334,12,45,5,6,0.13333334,28,0,14.656384,11.273502,8.4449005,6.092093,0,378.34,28,0,0,20,0,0,0,2,6,0,0,31,19.999271,13.007708,13.379918,8.1766701,0,0.39893496,5.9541965,154,1.4173331,2.5044942,-2.5044942,0.11628591,0.13076073,21.478622,45.088024,6.6995511,4.9049287,31.732224,27.65803,0,67.767296,51.228157,10.885262,0,5.9023595,54.267685,7.7675405,0.6203472,0.58983386,0.20256917,0.3796528,0.41016611,0.17708364,208.05183,197.8183,67.937584,127.32784,137.56139,59.390255,2.5050001,-2.503,2.5050001,-2.503,0.11616766,0.13064323,0.6203472,0.58983386,0.20256917,0.3796528,0.41016611,0.17708364,208.05183,197.8183,67.937584,127.32784,137.56139,59.390255,0.11616766,0.13064323,21.240376,8.6257086,4,14.87378,5.9538145,2.7327302,3.1627047,51.547104,23.032898,9.754818,6,0,0,2,14,51.586025,0,0,0,173.16908,68.367546,27.133842,1.82032,3.1243138,26.70739,65.411842,25.385227,61.691952,19.399862,0,141.14548,0,36.082764,9.7201796,106.66763,19.399862,32.920338,16.025373,2.7567475,141.14548,26.70739,33.326015,113.34,0.81961197,335.37967,461.60867,2.043,6.1131959,-220.47343,-1544.9651,-42.379238,-9.9065104,9.9065104,-1.02672,254.35965,145.40016,-4.6389742,68.037727,0.28747258,-9.0845633,7.3884916,23.932556,8.4416933,9.3132429,72.676704,5.9689851,-221.07361,-1528.4044,-63.447338,-9.98034,9.98034,-0.99396002,0.64892167,7540.0825,4.4642339,5.9242435,-202.40945,-1515.5675,-84.044884,-9.8036299,9.8036299,-1.05595,595.28137,275.64032,319.64102,381.32175,213.95959,690.479,800.06146,44.000683,109.58243,0.46304211,0.53695786,0.64057398,0.35942602,1.1599205,1.3440056,358.62256,1.1453459,0.085492179,4.1118217,1.9803799,1.2022574,330.32812
mol2975,O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)Nc1[nH0]cccc1,201,10,0.5,1,5,3.1812241,8.4993191,954,30,12,29,54.252258,1.8707675,8,5,0.16666667,12,30,3,5,0.16666667,15,0,10.424335,6.5414519,5.6341662,3.270726,0,288.21899,21,0,0,12,0,0,0,4,5,0,0,22,15.405413,7.8364987,9.9692345,4.6910715,0,0.46827638,5.4594316,104,1.9278388,1.9650772,-1.9650772,0.14162868,0.15621217,41.255722,52.377213,11.190562,8.6190128,0,26.348633,0,24.509808,12.254904,0,0,5.6825762,81.429016,0.13689101,0.56938875,0.47009537,0.33073181,0.43061125,0.52990466,0.099879451,150.20723,124.0132,87.248482,113.59711,139.79115,26.348633,1.962,-1.9630001,1.962,-1.9630001,0.14169215,0.15639327,0.56938875,0.47009537,0.33073181,0.43061125,0.52990466,0.099879451,150.20723,124.0132,87.248482,113.59711,139.79115,26.348633,0.14169215,0.15639327,17.355371,8.0222225,5,11.548899,5.218575,3.1960378,2.8699427,34.864346,14.195656,6.9561377,2,0,0,1,10,19.249496,0,0,5.6825762,125.41508,105.40129,0,2.1503,0,54.226295,0,101.87002,27.047791,0,0,123.07346,0,7.8414154,7.1940999,38.033447,16.78553,101.87002,3.185575,25.852165,123.07346,5.2587838,0,133.63,0.88828325,263.80435,324.46744,2.013,4.7251182,-176.42758,-1015.2825,47.899311,-9.5905704,9.5905704,-2.1482699,53.660458,11.924845,-15.448754,32.694721,0.030249404,-11.364219,2.1918187,3.4308815,0.76660722,3.3879452,48.143475,5.3615174,-176.83232,-1009.2104,58.748749,-9.7371302,9.7371302,-2.0136199,1.1796721,4317.1543,3.8702362,4.9002647,-158.52446,-984.65063,8.2279902,-9.49932,9.49932,-2.1517799,478.80414,236.04546,242.75868,260.07208,218.73207,463.12119,476.53531,6.7132263,13.414109,0.4929896,0.5070104,0.54317009,0.45682994,0.96724558,0.99526143,269.98682,1.2199746,0.020205282,3.6208613,1.6679555,0.51468837,236.25
mol2978,Oc1c(cc(cc1C(C)(C)C)C(=NCC=C)NCC=C)C(C)(C)C,201.5,9,0.44444445,0.80000001,5,3.1014528,8.9244289,1276,37,6,56,70.973213,1.2673787,32,15,0.26785713,6,56,3,18,0.32142857,47,0,16.032255,14.637828,8.4046888,7.0376935,0,328.5,24,0,0,21,0,0,0,2,1,0,0,24,18.543606,16.129393,11.018404,8.6245565,0,0.41381684,5.5849624,118,3.0251579,1.8009937,-1.8009937,0.12067598,0.20325027,92.177811,72.83548,11.190562,8.6190128,10.324173,0,0,28.926888,136.99588,44.602535,0,0,5.6825762,7.9044313,0.94296807,0.5345434,0.032407168,0.057031956,0.46545663,0.024624789,395.34818,224.1123,13.587008,23.91118,195.14703,10.324173,1.802,-1.8,1.802,-1.8,0.12042175,0.20333333,0.94296807,0.5345434,0.032407168,0.057031956,0.46545663,0.024624789,395.34818,224.1123,13.587008,23.91118,195.14703,10.324173,0.12042175,0.20333333,22.041666,9.087347,6.3525,17.809555,7.2700605,5.0459399,5.394856,61.299377,36.962624,10.166869,2,0,0,2,19,5.6825762,0,0,5.6825762,345.7262,19.649082,13.566921,4.6954002,43.395977,2.3279202,0,36.879158,9.5567245,16.78553,0,70.572739,0,269.40109,10.53075,0,42.170757,18.01075,14.800153,0,70.572739,39.207077,264.15768,44.619999,0.63445717,419.25934,517.76544,5.6729999,1.7042165,-167.49049,-1398.7715,13.81608,-9.0488997,9.0488997,0.13497999,84.750671,11.57417,-2.0449128,49.650578,0.048672445,4.9195061,1.2761049,8.848114,0.59027731,13.353034,51.695488,2.0346944,-167.95482,-1381.9073,38.598888,-9.18262,9.18262,-0.19498999,0.34817994,4800.584,3.8227804,1.6793181,-156.07179,-1376.2881,-1.5407701,-8.9608202,8.9608202,0.053539999,663.36243,454.3168,209.04562,646.46075,16.901688,818.67889,376.28214,245.27118,442.39676,0.68486965,0.31513032,0.97452116,0.025478812,1.2341352,0.56723458,418.18555,0.89296633,0.2953293,3.0889165,2.5235665,1.6786473,367.875
mol2979,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NCCO)C,201.5,11,0.45454547,0.83333331,6,3.1244485,8.9165287,1225,42,12,42,63.953171,1.5226946,18,7,0.15909091,12,44,3,8,0.18181819,29,0,13.307468,11.110366,7.6926475,5.7380338,0,322.36398,24,0,0,19,0,0,0,2,3,0,0,26,17.104084,12.819627,11.647066,7.8770099,0,0.43739632,5.7004399,124,1.8210942,2.0662785,-2.0662785,0.12950121,0.1902916,21.704248,107.6598,0,0,20.648346,12.949531,0,55.51239,73.529427,0,0,0,19.249496,15.535081,0.79074389,0.50132269,0.10644376,0.20925611,0.49867731,0.10281236,258.40585,163.82639,34.784576,68.382454,162.96193,33.597878,2.0680001,-2.0669999,2.0680001,-2.0669999,0.1295938,0.19013062,0.79074389,0.50132269,0.10644376,0.20925611,0.49867731,0.10281236,258.40585,163.82639,34.784576,68.382454,162.96193,33.597878,0.1295938,0.19013062,18.781065,8.5895061,3.9077277,13.193377,5.9332013,2.6666408,3.2616234,50.048275,23.935726,9.2285833,4,0,0,2,14,19.249496,0,0,0,218.45996,41.506702,27.133842,3.0871999,28.509541,8.0155315,23.862217,64.75106,3.185575,19.971104,0,164.03209,0,38.839512,9.4640598,23.862217,42.170757,28.509541,6.37115,10.756924,158.78867,47.381367,33.326015,73.129997,0.7316007,326.7883,440.62833,2.1760001,6.2601705,-175.79585,-1258.2592,-27.57189,-8.8517504,8.8517504,-0.81957,101.9164,10.047443,1.9753381,57.731159,0.20299459,-4.4814258,2.0197668,5.1851859,0.36342341,26.729849,55.755821,6.4527931,-176.21034,-1252.9423,-44.769451,-8.9043903,8.9043903,-0.84877002,0.84751099,4762.6924,3.8437312,5.9298129,-161.87921,-1232.5204,-47.89904,-8.7783403,8.7783403,-0.85982001,579.07562,362.90707,216.16856,465.14667,113.92899,750.49182,446.82043,146.73849,303.67139,0.62670064,0.37329936,0.80325717,0.19674283,1.2960169,0.77160978,345.89481,1.0270457,0.090978846,3.5752487,2.1980617,1.0783916,313.875
mol2980,O(C)C1(OC)CC=CCC(OC)(OC)CC=CC1,201.5,9,0.44444445,0.80000001,5,2.9556322,8.0550222,601,30,0,42,55.135262,1.3127444,24,8,0.19047619,0,42,2,8,0.19047619,40,0,11.770822,10.137828,6.163363,3.7138734,0,256.34198,18,0,0,14,0,0,0,0,4,0,0,18,13.485281,10.656855,8.6568546,4.4142137,0,0.50325835,5.1699252,84,2.6084764,1.7359217,-1.7359217,0.10141183,0.20234747,168.91898,68.246178,0,2.2170887,0,0,0,0,49.019615,0,0,0,0,10.015024,0.96643949,0.19782607,0.033560518,0.033560518,0.80217391,0,288.40186,59.034641,10.015024,10.015024,239.38223,0,1.732,-1.7359999,1.732,-1.7359999,0.10161663,0.20218894,0.96643949,0.19782607,0.033560518,0.033560518,0.80217391,0,288.40186,59.034641,10.015024,10.015024,239.38223,0,0.10161663,0.20218894,16.055555,7.5555553,4.2666669,14.65247,6.856092,3.855387,5.581038,43.851032,33.900967,7.1341395,4,0,0,0,14,10.015024,0,0,0,271.31876,0,0,2.651,0,0,43.99955,0,0,141.53548,0,70.572739,75.473625,0,7.0246,43.99955,0,0,0,0,146.04636,0,141.53548,36.919998,0.68751925,298.41687,372.85065,2.852,1.8051224,-147.61517,-1053.2457,-149.01613,-9.0876398,9.0876398,1.02226,73.938171,28.263346,-2.8367658,28.889275,0.18414319,-3.9791994,1.1448553,7.2538753,0.23192585,8.2026777,31.72604,1.5034606,-148.18532,-1033.1038,-108.62003,-9.4290705,9.4290705,0.67913002,0.43039706,2365.3479,3.0376494,1.6702461,-138.86154,-1039.0383,-128.77679,-9.39884,9.39884,0.81058002,469.10699,417.73773,51.369293,454.75058,14.356441,723.52173,89.177094,366.36844,634.34467,0.8904956,0.10950442,0.96939623,0.030603768,1.5423384,0.19009967,300.62094,0.94498515,0.18601067,2.8183806,1.5102305,1.215538,271.26562
mol2981,O=C1C2=C(C(=O)C(=C1O)C(C)C)C1OC1C1C2(C)CCCC1(C)C,202,9,0.44444445,0.80000001,5,2.8964992,8.9312077,1082,54,0,50,65.542816,1.3108563,26,7,0.13207547,0,53,4,7,0.13207547,49,0,15.10268,13.430721,9.0364342,7.9331746,1,330.42398,24,0,0,20,0,0,0,0,4,0,0,27,17.601931,13.894823,11.109714,8.5611658,0,0.44886449,5.7548876,146,1.7755787,1.7681468,-1.7681468,0.12299284,0.20519932,104.7295,13.4357,13.363448,8.458519,18.782692,0,0,17.402626,102.4397,0,0,0,27.133842,10.271297,0.82220018,0.49759129,0.1183642,0.17779984,0.50240874,0.05943564,259.8295,157.24747,37.40514,56.187832,158.76985,18.782692,1.774,-1.766,1.774,-1.766,0.12232243,0.20554927,0.82220018,0.49759129,0.1183642,0.17779984,0.50240874,0.05943564,259.8295,157.24747,37.40514,56.187832,158.76985,18.782692,0.12232243,0.20554927,17.415638,5.2608695,2.0742857,15.025299,4.5080905,1.7688104,2.8223088,55.744617,32.255383,8.960474,4,0,0,2,17,16.070677,0,0,0,222.42747,25.375559,27.133842,3.5165,0,11.375222,71.661621,25.385227,8.8215923,14.800153,0,0,56.605217,166.63008,8.9422798,58.724319,0,34.206818,27.737452,0,56.605217,11.375222,166.63008,66.900002,0.72360927,316.01733,456.63315,3.244,2.4847538,-182.07686,-1475.7872,-103.79491,-10.02352,10.02352,-1.58011,83.883621,17.471802,2.0557649,51.413689,0.051287774,-7.0587897,1.4917644,9.5142918,0.21904267,3.940789,49.357922,2.9073699,-182.64156,-1451.5338,-80.595909,-10.03923,10.03923,-1.38191,0.72068429,3978.127,3.4697926,2.7616267,-171.03436,-1452.2185,-115.34393,-10.08367,10.08367,-1.50287,532.49329,374.51151,157.98177,442.22073,90.272537,664.38342,278.99579,216.52975,385.38763,0.70331687,0.2966831,0.83047199,0.16952802,1.2476841,0.52394235,344.62915,1.0119215,0.12085641,3.5031991,1.59738,1.2178664,326.53125
mol2982,OC1CCC2(C)C(=CCC3C2CCC2(C)CCCC32O)C1,202,9,0.44444445,0.80000001,5,2.8677435,8.5200586,778,46,0,51,59.37635,1.1642421,30,4,0.074074075,0,54,1,4,0.074074075,53,0,13.567789,12.673362,8.9901724,8.5083675,0,290.44699,21,0,0,19,0,0,0,0,2,0,0,24,14.880469,12.880469,9.8904123,8.8130617,0,0.49641782,5.5849624,128,1.6749909,1.3938878,-1.3938878,0.15079749,0.28085035,110.90004,13.4357,0,0,20.648346,0,0,78.311821,51.958797,0,0,0,0,15.535081,0.87556845,0.50141275,0.053423751,0.12443156,0.49858728,0.071007811,254.60635,145.80569,15.535081,36.183426,144.98409,20.648346,1.395,-1.395,1.395,-1.395,0.15053764,0.28028673,0.87556845,0.50141275,0.053423751,0.12443156,0.49858728,0.071007811,254.60635,145.80569,15.535081,36.183426,144.98409,20.648346,0.15053764,0.28028673,14.583333,4.5124998,1.8,14.03074,4.332777,1.7256466,2.8948603,55.047791,32.796211,8.335866,2,0,0,2,19,0,0,0,0,231.98598,0,27.133842,3.8151,50.770454,0,6.4686494,0,8.8215923,3.185575,0,17.643185,169.81564,66.652031,8.3786602,0,50.770454,8.8215923,9.6542244,0,187.45883,0,66.652031,40.459999,0.6698364,290.78979,433.60886,3.1949999,0.48111328,-151.27649,-1272.101,-119.76311,-9.3495398,9.3495398,1.12717,88.274887,16.930695,-0.52470201,46.036324,0.047711156,-2.9234638,0.2032692,9.6192656,0.037031654,15.437621,46.561024,0.15074813,-151.7368,-1251.9645,-68.34478,-9.7140598,9.7140598,0.70582998,0.18725568,3141.0535,3.2885482,0.22657891,-143.21861,-1256.0597,-108.69445,-9.4766598,9.4766598,0.97232997,499.85086,381.22089,118.62999,426.95984,72.891029,531.8031,165.48883,262.59088,366.3143,0.76266921,0.23733076,0.85417444,0.14582555,1.0639236,0.33107641,320.18845,0.95620412,0.17896302,3.0131478,1.4869568,1.2746826,303.75
mol2983,Fc1ccc(cc1)C1c2c(OC(N)=C1C#N)[nH0]([nH0]c2C(F)(F)F)c1ccccc1,202,12,0.5,1,6,3.2082207,9.4814425,1952,52,17,41,74.201523,1.8097932,12,5,0.11363637,17,44,1,5,0.11363637,25,1,14.6126,10.773502,8.3953562,5.8480763,0,400.33499,29,0,0,20,0,4,0,4,1,0,0,32,20.758783,12.76722,13.80788,8.1464128,0,0.38828552,6,160,1.668713,2.2681768,-2.2681768,0.19236629,0.1241314,6.4739256,67.596069,39.208401,19.649082,0,0,9.0455017,51.228157,61.274521,0,62.889435,11.908636,9.1548758,0,0.91103292,0.58049357,0.062239159,0.088967107,0.41950646,0.026727948,308.31958,196.45563,21.063511,30.109013,141.97298,9.0455017,2.2679999,-2.267,2.2679999,-2.267,0.19223987,0.12439347,0.91103292,0.58049357,0.062239159,0.088967107,0.41950646,0.026727948,308.31958,196.45563,21.063511,30.109013,141.97298,9.0455017,0.19223987,0.12439347,22.203125,8.859375,4.3452711,15.375624,6.0477242,2.9349287,3.2064667,50.631516,21.826485,9.7778282,2,0,0,1,20,27.163528,0,0,17.742489,237.11101,41.801922,0,4.8311839,43.897076,18.439579,0,47.661102,9.1278973,8.0001755,12.170312,170.66643,0,64.655052,9.5027399,0,120.33927,7.7595162,42.955215,44.774952,158.78867,0,0,76.860001,0.86070031,338.42862,465.12704,3.8187599,7.3928089,-251.95828,-1762.4141,-36.09816,-9.2746096,9.2746096,-0.88332999,66.321846,13.901498,-2.1956716,46.899681,0.02090174,-6.8024049,0.91327381,6.1566019,0.50817662,-1.570109,49.095352,7.8438902,-251.15678,-1750.9116,-75.918312,-9.4191599,9.4191599,-1.10296,0.52072942,5892.9302,3.8366649,7.5659981,-227.8862,-1713.8367,-70.800621,-9.3736296,9.3736296,-1.1716501,589.20624,274.21039,314.99585,535.13525,54.070992,621.90912,714.09558,40.785473,92.186462,0.46538946,0.53461051,0.90823078,0.091769211,1.0555034,1.2119621,364.93472,1.2057716,0.13048689,3.4045312,2.0072958,1.2298177,332.01562
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mol2994,O=[N+]([O-])c1ccc(cc1)C=Cc1ccc(N)cc1[N+](=O)[O-],202,12,0.5,1,6,3.3929741,8.4586067,1040,30,12,32,55.888397,1.7465124,11,5,0.15151516,12,33,3,6,0.18181819,18,0,10.800923,7.6961522,5.9362702,4.4700847,0,285.259,21,0,0,14,0,0,0,3,4,0,0,22,15.405413,9.2507124,9.9692345,6.4158163,0,0.46827638,5.4594316,104,1.7552041,1.6475011,-1.6475011,0.16974413,0.1833553,43.464264,48.65308,17.238026,0,0,13.399102,0,63.483059,12.254904,0,0,0,67.862099,6.6511192,0.67798352,0.55035925,0.27293652,0.32201648,0.44964078,0.049079943,185.09334,150.25117,74.513214,87.912315,122.75447,13.399102,1.65,-1.647,1.65,-1.647,0.16969697,0.18336369,0.67798352,0.55035925,0.27293652,0.32201648,0.44964078,0.049079943,185.09334,150.25117,74.513214,87.912315,122.75447,13.399102,0.16969697,0.18336369,17.355371,8.0222225,5,11.705837,5.2937498,3.2441165,2.9508464,38.482723,13.877277,7.4744377,0,0,0,1,13,0,0,0,17.742489,154.7496,87.960747,0,3.2556,32.897186,14.171232,0,101.87002,6.37115,0,0,123.50229,35.286369,8.2702427,7.95332,14.171232,0,101.87002,6.37115,8.2702427,156.39948,35.286369,0,117.66,0.81671536,273.00565,349.27588,3.743,9.7721519,-166.47081,-982.11926,71.82019,-9.3570204,9.3570204,-1.3092999,77.191544,10.587095,-3.0967631,40.429977,0.024094107,-9.2232552,1.2378634,3.5387151,0.57516962,21.373802,43.526741,9.4206228,-166.80881,-975.84009,93.794861,-9.6625099,9.6625099,-1.39689,1.9122775,5082.5098,4.2210398,9.3589373,-151.02971,-957.44086,46.762901,-9.4075699,9.4075699,-1.41786,506.72849,268.91702,237.81146,332.8374,173.8911,443.7131,391.67548,31.105566,52.037617,0.53069252,0.46930745,0.65683579,0.34316424,0.87564272,0.7729494,292.89307,1.1194859,0.027570924,3.9330573,1.4540349,0.65306431,254.8125
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mol3000,O=C1C=C2CC(OC(=O)C)CCC2(C)C2CCC3(C)C(CCC3OCc3ccccc3)C12,202.5,17,0.47058824,0.8888889,9,3.726949,9.6855097,2960,61,6,68,85.224236,1.2532976,36,8,0.11111111,6,72,3,8,0.11111111,63,0,19.640701,18.007708,12.387308,11.014856,1,436.59198,32,0,0,28,0,0,0,0,4,0,0,36,22.509861,19.095648,15.309334,12.429889,0,0.36708876,6.1699252,182,1.2754852,2.0388529,-2.0388529,0.12718172,0.18217771,129.64772,67.415009,0,8.458519,0,14.708499,0,75.372635,100.97842,0,0,0,27.133842,5.0075121,0.8907221,0.48631126,0.074970126,0.1092779,0.51368874,0.034307767,381.87228,208.4924,32.141354,46.849854,220.22974,14.708499,2.0420001,-2.0380001,2.0420001,-2.0380001,0.12683643,0.18204121,0.8907221,0.48631126,0.074970126,0.1092779,0.51368874,0.034307767,381.87228,208.4924,32.141354,46.849854,220.22974,14.708499,0.12683643,0.18204121,23.728395,9.2231407,4.2899408,20.193373,7.806262,3.6169236,4.9260864,76.492546,45.103451,12.504854,3,0,0,0,26,29.637598,0,0,0,343.754,25.670774,0,5.9116998,0,13.433075,82.661507,0,16.417963,3.185575,0,105.85911,132.07884,120.9043,12.2871,69.724205,0,13.232388,19.308449,0,258.8642,13.433075,99.978043,52.599998,0.69465017,428.72214,628.50623,5.0879998,2.4611382,-232.55476,-2179.0242,-142.63184,-9.54282,9.54282,-0.1257,280.22601,142.02902,-3.0917976,88.226143,0.10863383,-2.1459997,-0.10865859,31.6078,0.17352743,18.616335,91.267288,1.8459088,-233.17554,-2142.6309,-89.824081,-9.4151096,9.4151096,-0.32675999,0.58708864,8874.1152,4.5084229,2.1540201,-218.88379,-2150.4285,-138.12781,-9.6413803,9.6413803,-0.22073001,712.51398,486.35193,226.16202,638.01776,74.496193,993.13062,460.91821,260.18991,532.2124,0.68258584,0.31741416,0.895446,0.10455401,1.3938403,0.6468901,468.52859,0.97722822,0.16743584,3.6908364,2.4012089,1.5102506,446.76562
mol3001,[nH0]1c2c([nH0]c3ccccc13)c1ccccc21,202.5,8,0.375,0.60000002,5,2.7559812,7.6987996,406,25,16,24,30.736132,1.2806721,8,0,0,17,27,0,0,0,10,0,8.5132294,7.6188021,5.2991276,4.4047008,0,204.23199,16,0,0,14,0,0,0,2,0,0,0,19,10.53517,9.1209555,7.932653,6.2996597,0,0.60591632,5.2479277,94,1.5163946,0.89958173,-0.89958173,0.1091849,0.2701152,4.4170794,60.921291,0,0,0,0,0,24.509808,73.529427,0,0,11.365152,0,0,0.93496066,0.62608826,0.065039329,0.065039329,0.37391177,0,163.37761,109.40438,11.365152,11.365152,65.338371,0,0.89999998,-0.89999998,0.89999998,-0.89999998,0.10888889,0.27000001,0.93496066,0.62608826,0.065039329,0.065039329,0.37391177,0,163.37761,109.40438,11.365152,11.365152,65.338371,0,0.10888889,0.27000001,9.9722996,3.75,1.4444444,6.3206091,2.2958968,0.861458,0.90696663,32.174343,11.385656,6.2704091,2,0,0,0,10,11.365152,0,0,0,130.88504,26.798204,0,3.2772,0,33.57106,0,0,0,0,0,157.31839,0,0,6.3968,0,33.57106,0,0,16.172918,141.14548,0,0,25.780001,0.71959847,174.74275,283.81384,3.1535299,1.1293104,-100.26016,-574.091,160.68767,-8.9730597,8.9730597,-0.92302001,94.239326,48.639496,2.5441148,42.936325,0.0054945988,-1.3777462,-5.5246453,8.1626301,0.14910994,0.020027572,40.392212,1.232226,-100.32561,-573.83307,125.49265,-8.8431902,8.8431902,-0.97579002,0.020121191,1829.2194,2.992754,0.77474189,-91.17588,-557.84857,140.25465,-9.1173296,9.1173296,-0.94954002,409.37491,220.1891,189.18581,379.22775,30.147142,198.17018,170.26723,31.003294,27.902966,0.53786665,0.46213338,0.9263581,0.073641889,0.48407996,0.41592005,209.96397,0.97405529,2.5559866e-05,3.2950711,1.4202468,0.016658815,209.67188
mol3002,O=C1Oc2ccccc2C=2N(C)C(=O)C(=CC1=2)C(=O)OCC,202.5,11,0.45454547,0.83333331,6,3.0675323,8.6486397,960,41,6,35,55.809547,1.5945585,13,5,0.13513513,6,37,5,5,0.13513513,26,0,12.082314,9.5938578,6.7696548,4.3618073,0,299.28198,22,0,0,16,0,0,0,1,5,0,0,24,15.853006,10.861443,10.540913,5.8400998,0,0.46637034,5.5849624,118,1.8110619,1.9495579,-1.9495579,0.15430531,0.15981929,51.039543,62.175606,2.2085397,0,0,27.65803,14.708499,43.257484,36.764713,0,0,0,43.204517,2.503756,0.68935317,0.44346136,0.16121672,0.31064683,0.55653864,0.14943011,195.44589,125.73047,45.708275,88.074806,157.79022,42.366531,1.95,-1.95,1.95,-1.95,0.15435897,0.16,0.68935317,0.44346136,0.16121672,0.31064683,0.55653864,0.14943011,195.44589,125.73047,45.708275,88.074806,157.79022,42.366531,0.15435897,0.16,16.84375,6.8571429,3.04,11.512874,4.5939269,2.007143,2.4040592,41.938309,22.897692,7.8020639,3,0,0,0,11,40.700764,0,0,0,171.03447,62.532112,0,1.2782,10.999887,23.874025,82.58654,20.926258,3.185575,39.268337,0,90.972672,0,38.569443,7.6483002,82.58654,14.124202,0,14.800153,2.7567475,88.215919,41.675972,66.223206,72.910004,0.79526836,283.52069,376.32831,1.919,5.8700461,-174.98201,-1134.3303,-122.88323,-9.4175797,9.4175797,-1.63439,81.388008,18.128681,-1.2473165,48.54821,0.33576041,-5.9694934,1.6484919,4.0848007,0.38129082,8.642065,49.795525,4.8799877,-175.46544,-1127.1522,-135.78593,-9.3703299,9.3703299,-1.6435601,0.48300466,3841.4709,3.5826838,5.1775331,-161.57205,-1112.0077,-142.42528,-9.3275404,9.3275404,-1.6900899,507.19974,314.32507,192.87466,377.08401,130.11571,612.9339,376.10559,121.45042,236.82831,0.61972642,0.38027358,0.74346256,0.25653744,1.2084665,0.74153346,295.94113,1.0830674,0.027773419,3.7706921,1.7118188,0.62839937,276.32812
mol3003,Brc1ccc(Nc2[nH0]c(N)[nH0][nH0]c2c2ccccc2)cc1,202.5,11,0.45454547,0.83333331,6,3.1812451,8.4974298,942,30,18,33,53.232456,1.6131047,12,4,0.11428571,18,35,0,4,0.11428571,17,0,12.579104,8.1961527,7.0971336,4.2320509,0,342.19998,21,0,1,15,0,0,0,5,0,0,0,23,14.656489,9.828063,10.220346,6.1161566,0,0.48250595,5.523562,108,1.5866593,1.4886936,-1.4886936,0.14823779,0.18082245,11.160298,38.388474,43.747154,0,15.681574,0,0,49.019615,104.89937,18.842079,0,5.8194671,6.6511192,0,0.90431243,0.62959176,0.042386808,0.095687576,0.37040827,0.053300772,266.05698,185.23164,12.470587,28.152161,108.9775,15.681574,1.488,-1.487,1.488,-1.487,0.14852151,0.18090114,0.90431243,0.62959176,0.042386808,0.095687576,0.37040827,0.053300772,266.05698,185.23164,12.470587,28.152161,108.9775,15.681574,0.14852151,0.18090114,15.879017,7.5130072,4.260355,12.256353,5.7181354,3.2076821,3.3373089,42.951515,17.048485,8.5034332,3,0,0,2,12,24.524654,0,0,23.425066,190.36205,40.27124,0,3.7002001,32.897186,68.122292,0,0,0,0,0,167.78609,0,52.937855,8.7824097,0,50.111546,0,0,33.99194,191.68585,0,45.954094,76.720001,0.87580788,294.20914,390.72498,4.0815301,1.04989,-150.52888,-961.74506,138.07401,-8.6002598,8.6002598,-0.59652001,77.576309,14.904903,-1.3007965,43.198227,0.062933952,-2.2938914,-1.5070862,5.9916439,0.51805311,14.925689,44.499023,2.3185515,-150.43976,-958.86237,105.89977,-8.8494997,8.8494997,-0.78947997,0.27280295,5972.7769,4.1778049,1.5012292,-135.49437,-936.85175,127.49162,-8.5000095,8.5000095,-0.69774997,543.85559,256.22086,287.63474,510.36801,33.487595,381.25665,427.71286,31.413885,46.456226,0.47111928,0.52888072,0.9384256,0.061574418,0.70102549,0.78644562,315.29901,1.2034729,0.068761989,3.0565948,2.2825961,0.80151582,284.34375
mol3005,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[nH0]1cc2CCCCc2cc1c1ccccc1,202.5,9,0.55555558,1.25,4,2.78374,8.7129965,844,48,18,50,87.244011,1.7448802,18,5,0.096153848,18,52,3,5,0.096153848,31,0,16.710136,12.02458,9.6101942,7.1385164,0,438.396,32,0,0,21,0,0,0,4,7,0,0,34,23.250347,13.811191,15.273765,9.3240643,0,0.35236704,6.0874629,162,8.411007e-09,2.6926723,-2.6926723,0.11649743,0.12975848,53.077541,81.681938,0,0,18.782692,6.6995511,13.399102,51.477238,61.274521,0,0,0,107.47572,7.7675405,0.61625785,0.56766599,0.2869347,0.38374215,0.43233398,0.096807458,247.51123,227.99501,115.24326,154.1246,173.64082,38.881344,2.691,-2.6919999,2.691,-2.6919999,0.11668525,0.12964338,0.61625785,0.56766599,0.2869347,0.38374215,0.43233398,0.096807458,247.51123,227.99501,115.24326,154.1246,173.64082,38.881344,0.11668525,0.12964338,26.602076,12.63015,7.25,18.846312,8.8404961,5.031538,5.2065859,58.976273,24.765726,11.190742,2,0,0,1,19,5.6825762,0,0,0,228.71117,137.04987,13.566921,4.7441401,25.385227,38.042377,0,152.80502,6.37115,37.736813,0,164.30215,37.736813,13.513671,11.4385,21.256849,42.170757,152.80502,11.614578,14.212565,233.83345,0,0,170.58,0.83078766,401.63583,527.68713,5.2160001,2.7782767,-260.03836,-1959.7372,44.226711,-8.9810104,8.9810104,-2.5402901,81.799034,12.465401,-16.113264,53.735271,0.11489383,-8.536478,2.0075212,6.9462619,1.8817215,6.5296865,69.848534,2.8796144,-260.66583,-1936.6628,70.828522,-9.0644503,9.0644503,-2.6141901,0.2824268,10521,4.8988624,2.8528259,-236.81226,-1921.2527,-1.62594,-9.1290598,9.1290598,-2.5685,677.89825,322.20364,350.85416,421.48505,256.41318,867.04999,944.49939,28.650534,77.44944,0.47529793,0.51756167,0.62175268,0.37824729,1.2790267,1.3932761,435.65897,1.1394308,0.10020767,4.4162331,1.7379878,1.3979847,384.75
mol3007,[nH0]1cc([nH0]c2ccccc12)c1cccc(c1)c1[nH0]c2ccccc2[nH0]c1,202.5,14,0.5,1,7,3.5324552,9.0869913,1745,43,26,40,53.46666,1.3366665,14,2,0.045454547,28,44,0,2,0.045454547,16,0,13.871758,12.082904,8.4114561,6.5534182,0,334.38199,26,0,0,22,0,0,0,4,0,0,0,30,17.346724,14.518297,12.865306,9.4158163,0,0.43230852,5.9068904,144,1.1778954,1.5740628,-1.5740628,0.057089761,0.15966214,4.4170794,133.40454,0,0,0,0,0,61.274521,85.784325,0,0,11.365152,11.365152,0,0.92610693,0.551961,0.07389307,0.07389307,0.448039,0,284.88046,169.78915,22.730305,22.730305,137.82162,0,1.573,-1.574,1.573,-1.574,0.057215512,0.15946633,0.92610693,0.551961,0.07389307,0.07389307,0.448039,0,284.88046,169.78915,22.730305,22.730305,137.82162,0,0.057215512,0.15946633,18.055555,8.1632652,3.9381688,11.492822,5.0926332,2.421576,2.2511048,52.455101,20.584898,10.245231,4,0,0,0,16,22.730305,0,0,0,234.71803,40.197308,0,4.9070001,0,67.14212,0,0,0,0,0,266.60812,0,0,10.3506,0,67.14212,0,0,20.461193,246.14693,0,0,51.560001,0.71671224,307.61078,466.54987,4.5380602,1.1264018,-166.26059,-1175.0131,168.75262,-9.0211802,9.0211802,-1.03941,95.326111,7.210649,4.635736,78.778191,0.0015313232,-3.6012514,1.2987763,7.9763875,1.5462724,0.060575854,74.142456,1.1253449,-166.35135,-1172.7653,139.80347,-8.8956499,8.8956499,-1.06778,0.026199961,7805.2788,4.8313975,0.8652364,-150.41512,-1147.9838,141.53062,-9.1010704,9.1010704,-1.17308,592.38666,339.82584,252.56082,554.03058,38.356083,534.54608,397.53073,87.26503,137.01534,0.57365549,0.42634454,0.93525159,0.064748384,0.90236002,0.67106628,341.91599,0.9944908,6.8807356e-05,4.9755707,1.7053299,0.041272458,336.23438
mol3009,O=C(OC)C1NC(C)(C)C=2=Nc3ccccc3C=2C1,203,9,0.44444445,0.80000001,5,2.8427949,8.2286444,631,33,0,36,54.027073,1.500752,17,5,0.13157895,0,38,5,5,0.13157895,33,0,11.357569,9.5938578,6.4302125,4.6278272,1,257.31299,19,0,0,15,0,0,0,2,2,0,0,21,13.620955,10.499636,9.0260048,5.7550015,0,0.51875818,5.3923173,106,1.8136803,1.4740955,-1.4740955,0.18953414,0.21527845,61.329285,43.968601,15.318564,0,0,14.708499,0,60.66011,36.764713,0,0,0,19.386389,2.503756,0.85627294,0.4685635,0.085965089,0.14372705,0.5314365,0.057761956,218.04128,119.31496,21.890144,36.598644,135.32495,14.708499,1.431,-1.427,1.431,-1.427,0.19496855,0.22214437,0.85627294,0.45202917,0.085965089,0.14372705,0.54797083,0.057761956,218.04128,115.10467,21.890144,36.598644,139.53525,14.708499,0.19496855,0.22214437,13.959184,5.0800781,2.3801653,10.784314,3.8638792,1.7883482,2.1931202,41.539482,23.438519,7.2161021,3,0,0,1,13,19.249496,0,0,0,191.33398,23.911806,5.6825762,1.70909,18.01075,10.502212,38.844074,3.9819686,0,58.540546,0,70.572739,18.868406,66.652031,7.3619699,34.862103,16.78553,21.99272,10.353119,0,89.441139,10.502212,102.0359,50.689999,0.72366589,254.63992,355.56879,1.569,3.0715804,-139.07877,-926.94159,6.45258,-9.1057901,8.3854504,-5.22754,124.11506,40.66983,1.0642014,29.676249,4.004797,-4.6140642,-10.743922,51.091068,76.763809,9.4170361,28.612047,3.3410504,-139.44125,-919.38068,-6.5689902,-9.1028204,8.5191803,-5.3610702,0.49593133,2701.0276,3.2399154,2.9318125,-127.91306,-906.93439,-14.20055,-9.26964,8.5087605,-5.3613701,482.06699,350.65482,131.41217,431.89438,50.172619,496.52722,185.81682,219.24265,310.71042,0.72739851,0.27260149,0.89592189,0.10407811,1.0299963,0.3854585,285.06253,0.98853666,0.084788643,2.8608413,2.0799706,0.83303374,260.29688
mol3012,O=C(N)C(=O)NC(c1ccccc1)C1(OCCO1)c1ccccc1,203,9,0.44444445,0.80000001,5,2.9732122,8.9383888,1201,38,12,42,66.360031,1.5800008,18,7,0.15909091,12,44,2,7,0.15909091,30,0,12.97541,10.265066,7.6199145,5.3987174,1,326.35199,24,0,0,18,0,0,0,2,4,0,0,26,16.993353,11.872033,11.632665,7.3770099,0,0.43739632,5.7004399,124,1.8447762,2.5123987,-2.5123987,0.1232285,0.1440547,2.2085397,93.883377,3.1459606,25.857038,1.1085443,0,25.899061,2.2085397,122.54904,0,0,0,27.133842,11.795523,0.79119956,0.51834202,0.12327632,0.20880042,0.48165801,0.08552409,249.85249,163.68695,38.929363,65.936974,152.10252,27.007607,2.5139999,-2.5109999,2.5139999,-2.5109999,0.12330946,0.14416566,0.79119956,0.51834202,0.12327632,0.20880042,0.48165801,0.08552409,249.85249,163.68695,38.929363,65.936974,152.10252,27.007607,0.12330946,0.14416566,18.781065,8.5895061,4.2332363,14.031412,6.329597,3.0886741,3.7005491,49.090275,25.425726,8.9763479,4,0,0,2,16,32.141354,0,0,23.425066,214.42706,25.899061,0,1.636,50.90794,10.517568,69.724205,41.852516,6.37115,0,0,176.43184,3.9819686,0,8.6772099,69.724205,0,18.01075,10.353119,32.897186,176.43184,52.370083,0,90.650002,0.75691324,315.78946,431.16171,2.1700001,1.4534926,-184.18036,-1371.5444,-94.339973,-9.4231796,9.4231796,0.25483,65.199799,6.1094537,4.3047371,43.908054,0.019279281,-4.536664,0.54711056,6.80304,0.64816529,7.8128653,39.603317,1.1130486,-184.62822,-1353.684,-81.187637,-9.3749504,9.3749504,0.02709,0.24417955,3554.8218,3.3003938,1.4897865,-169.47368,-1341.9977,-90.390457,-9.4877596,9.4877596,0.080789998,551.18152,357.97955,193.20195,464.72446,86.457047,899.96057,485.1301,164.7776,414.83051,0.64947671,0.35052329,0.84314233,0.15685767,1.6327845,0.88016397,349.84589,1.0496269,0.60057747,2.3980184,2.0954838,1.8583907,310.92188
mol3019,O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCc1ccccc1,203.5,12,0.5,1,6,3.4520166,8.7363873,1332,32,12,36,63.043697,1.7512138,13,7,0.1891892,12,37,3,7,0.1891892,22,0,11.968684,8.5330153,6.7314758,4.7462878,0,315.285,23,0,0,15,0,0,0,3,5,0,0,24,16.819626,9.957819,10.969234,6.5075679,0,0.43892586,5.5849624,112,1.7826906,2.0102227,-2.0102227,0.13844791,0.17493938,54.763676,56.642601,0,8.6190128,0,26.348633,0,10.909853,61.274521,0,0,0,81.429016,0.13689101,0.64043373,0.51228887,0.27177384,0.35956627,0.48771116,0.087792434,192.20966,153.75027,81.56591,107.91454,146.37392,26.348633,2.0079999,-2.0120001,2.0079999,-2.0120001,0.13844621,0.1749503,0.64043373,0.51228887,0.27177384,0.35956627,0.48771116,0.087792434,192.20966,153.75027,81.56591,107.91454,146.37392,26.348633,0.13844621,0.1749503,19.326389,9.4746094,6.094183,13.451441,6.4759917,4.1083188,3.7874529,42.378307,18.34169,8.120141,1,0,0,1,14,13.566921,0,0,5.6825762,175.0491,94.210732,0,2.4754701,18.01075,19.430016,0,120.30959,30.233366,18.868406,0,141.14548,0,5.513495,8.2229996,38.033447,0,119.88077,6.37115,5.513495,160.01389,23.698362,0,120.74,0.82448709,300.12421,382.40137,3.062,4.9691892,-187.12741,-1150.8195,22.6903,-9.6085501,9.6085501,-2.0769,53.106579,9.1425533,-11.948658,38.278637,0.038231671,-10.942361,2.0554605,4.4843774,1.9887002,-0.89268178,50.227295,4.9589448,-187.56509,-1134.8027,48.654259,-9.5616102,9.5616102,-2.0207,1.0107527,6569.8115,4.5648322,4.8152885,-170.25748,-1122.7332,5.6766,-9.69275,9.69275,-2.1215,547.16681,277.53229,269.63449,345.89911,201.26772,557.28485,542.50464,7.8978014,14.780247,0.50721699,0.49278301,0.63216388,0.36783612,1.0184917,0.9914794,315.2999,1.1427251,0.034123998,4.2571292,1.5429292,0.78640592,275.90625
mol3021,O=C1OC(=O)C=2CC=3CC=CCC=3CC=21,203.8,7,0.42857143,0.75,4,2.5796857,7.5296817,329,24,0,25,35.102688,1.4041075,10,0,0,0,27,5,0,0,22,0,8.2078724,6.9831276,5.087647,4.2711501,1,202.209,15,0,0,12,0,0,0,0,3,0,0,17,10.413849,7.7067423,7.2540202,5.2828231,0,0.61261392,5.0874629,84,1.768401,1.0711992,-1.0711992,0.27812481,0.24185188,55.942795,8.5307722,0,0,0,29.416998,0,17.402626,28.926888,0,0,2.503756,27.133842,0,0.65232897,0.44723979,0.17448489,0.34767106,0.55276018,0.17318615,110.80308,75.96711,29.637598,59.054596,93.890564,29.416998,1.0700001,-1.071,1.0700001,-1.071,0.27850467,0.24183007,0.65232897,0.44723979,0.17448489,0.34767106,0.55276018,0.17318615,110.80308,75.96711,29.637598,59.054596,93.890564,29.416998,0.27850467,0.24183007,10.173011,3.7855999,1.6457143,7.5058169,2.7264128,1.1619095,1.3642637,30.19393,14.76407,5.4109406,2,0,0,0,10,27.133842,0,0,0,103.68513,31.920755,0,1.8068,0,15.490929,58.724319,0,0,12.7423,0,35.286369,75.473625,0,5.2758999,58.724319,0,0,12.7423,0,110.75999,15.490929,0,43.369999,0.77572227,169.85768,260.67191,1.0700001,5.556438,-114.23019,-621.88513,-66.858124,-9.5157299,9.5157299,-1.47461,-2.2899458,6.4294519,-2.5592325,14.054905,8.1467297e-05,-7.4189377,-0.76234287,2.4705822,0.083332568,-24.482624,16.614138,5.0565486,-114.54681,-619.06763,-82.499023,-9.9309502,9.9309502,-1.53548,0.73999947,1651.1049,2.8575056,4.9993525,-106.51483,-608.99774,-80.985992,-9.5303202,9.5303202,-1.40442,382.34247,233.59055,143.63187,248.66846,133.67403,249.94188,153.82973,89.958679,96.11216,0.61094588,0.37566286,0.65038145,0.34961855,0.65371203,0.40233493,205.9221,1.0604209,0.041918244,2.4424896,1.6017739,0.50007403,190.6875
mol3022,O=C1C(C)C2CC3OCC45C3C11C2OC(OC1CC5C(C)(C)CCC4O)(C)C,203.8,8,0.375,0.60000002,5,2.8123865,9.4049158,1484,72,0,62,80.534866,1.2989495,34,6,0.089552239,0,67,1,6,0.089552239,66,0,17.734543,15.654336,11.251452,9.3850994,0,390.51999,28,0,0,23,0,0,0,0,5,0,0,33,19.853006,15.731687,13.054985,9.4684334,0,0.41675174,6.044394,184,1.5946007,2.1176181,-2.1176181,0.099074356,0.18470812,115.16542,60.163322,8.458519,1.1085443,10.324173,0,0,72.300606,56.243034,0,0,0,13.566921,15.278809,0.88891417,0.44635621,0.081806481,0.11108583,0.55364382,0.029279349,313.43945,157.38937,28.84573,39.169903,195.21999,10.324173,2.1210001,-2.118,2.1210001,-2.118,0.099009901,0.18460812,0.88891417,0.44635621,0.081806481,0.11108583,0.55364382,0.029279349,313.43945,157.38937,28.84573,39.169903,195.21999,10.324173,0.099009901,0.18460812,18.743801,5.2433209,1.9126302,18.133198,5.0660968,1.8463222,3.2808764,67.160965,43.875038,10.21451,5,0,0,1,22,21.07819,0,0,0,276.11148,8.458519,13.566921,2.9338,25.385227,5.6876111,82.736473,20.926258,17.643185,0,0,0,75.473625,166.63008,10.13278,56.861881,25.385227,17.643185,25.874598,0,75.473625,26.613869,166.63008,64.989998,0.73120695,352.60934,534.07587,3.007,2.8495693,-217.50792,-2109.0212,-206.53268,-9.9026299,9.9026299,0.93883997,143.63094,39.869843,-5.8026052,49.431004,0.11842823,-3.3993676,0.74418759,11.214217,0.23704414,42.25325,55.233612,2.3710356,-218.21315,-2065.9841,-145.01857,-10.41677,10.41677,0.62424999,0.44320092,4128.626,3.2514803,2.8467853,-204.6021,-2078.8857,-198.03146,-10.14364,10.14364,0.81853002,561.16797,423.54703,137.62093,502.80319,58.364742,898.3432,291.48114,285.92609,606.86206,0.75475979,0.24524018,0.89599419,0.10400584,1.6008456,0.51941872,386.35416,1.0217185,0.23541833,2.9214952,1.9143724,1.4175073,382.21875
mol3026,S1C(=NC(=O)c2ccccc2)N(N=C1C(=O)C)c1ccccc1[N+](=O)[O-],204,11,0.45454547,0.83333331,6,3.29197,9.141221,1628,40,12,38,70.914825,1.8661797,12,6,0.15000001,12,40,5,7,0.175,23,0,14.342745,9.6961527,8.2778158,4.7380338,0,368.37299,26,0,0,17,0,0,0,4,4,0,1,28,18.681435,11.405413,12.469234,6.7103434,0,0.41210872,5.8073549,134,1.7010176,2.060066,-2.060066,0.14382137,0.14082375,46.007278,42.416508,6.6995511,30.300756,0,19.649082,0,56.52533,61.274521,0,15.103616,0,61.064888,0,0.76193488,0.57210797,0.18011035,0.23806515,0.42789206,0.057954796,258.32755,193.96835,61.064888,80.713974,145.07318,19.649082,2.063,-2.059,2.063,-2.059,0.14348038,0.14084508,0.76193488,0.57210797,0.18011035,0.23806515,0.42789206,0.057954796,258.32755,193.96835,61.064888,80.713974,145.07318,19.649082,0.14348038,0.14084508,20.727041,9.4674559,5.0934258,14.35218,6.4507627,3.4305565,3.5608656,48.429516,21.870483,9.6259212,4,0,0,0,13,42.237457,0,0,0,197.6821,90.580437,0,3.0188999,3.0017917,19.846996,23.862217,50.935009,27.047791,33.448536,0,158.78867,0,71.059052,9.94909,54.810047,33.448536,53.936798,3.185575,5.513495,158.78867,12.76138,65.545555,107.92,0.84347826,339.04153,436.73087,4.868,8.921319,-201.1337,-1398.4902,92.728401,-9.3143301,9.3143301,-1.04628,89.969765,22.350424,0.57241172,45.997719,0.25413054,-7.5290856,-0.58793724,5.3508162,0.56180358,16.604609,45.425308,8.5633659,-203.05414,-1396.2695,57.50433,-9.6502199,9.6502199,-1.01495,1.962956,5375.6006,3.8200548,8.8528519,-182.24071,-1360.8383,60.160011,-9.36693,9.36693,-1.42435,589.40894,287.89343,301.5155,439.64505,149.7639,593.92419,620.82043,13.62206,26.896246,0.4884443,0.51155567,0.74590832,0.25409165,1.0076606,1.0532932,354.47791,1.1611441,0.10865037,3.3968372,2.4245713,1.1196707,317.25
mol3027,O=[N+]([O-])c1ccc2c([nH0](c(c3ccccc3)c2C(=O)c2ccccc2)C(=O)c2ccccc2)c1,204,12,0.5,1,6,3.3023448,9.9559669,2993,60,27,52,76.758278,1.4761207,18,6,0.10714286,28,56,3,6,0.10714286,25,0,17.919725,15.392304,10.637909,8.9700851,0,446.46198,34,0,0,28,0,0,0,2,4,0,0,38,23.656126,18.501425,16.55855,12.915816,0,0.34983629,6.2479277,184,1.4920001,2.2481492,-2.2481492,0.12149271,0.12746578,31.135427,96.412621,0,8.458519,0,19.649082,0,38.973251,159.31375,0,0,0,61.064888,0,0.80551201,0.62493294,0.14714164,0.19448796,0.37506706,0.047346324,334.29358,259.3519,61.064888,80.713974,155.65565,19.649082,2.25,-2.2479999,2.25,-2.2479999,0.12133333,0.12766904,0.80551201,0.61961126,0.14714164,0.19448796,0.38038874,0.047346324,334.29358,257.14334,61.064888,80.713974,157.8642,19.649082,0.12133333,0.12766904,25.641273,11.588477,5.3540225,16.611025,7.3993039,3.3838372,3.615001,66.690277,24.829725,12.945696,2,0,0,0,24,27.133842,0,0,0,299.62363,75.437752,0,6.1360002,0,19.931103,0,50.935009,57.281158,0,0,328.23676,0,2.7567475,13.00734,54.810047,1.8990928,50.935009,9.5567245,13.416171,317.57733,10.946395,0,84.889999,0.74925685,415.00754,595.87305,7.1719999,8.5947809,-239.4252,-2033.2068,96.642761,-9.2936096,9.2936096,-1.2812901,112.22257,8.3493013,-2.1377256,68.912636,0.092425048,-4.5507903,1.045951,8.5815125,0.39106205,25.240747,71.050362,8.2676458,-239.79654,-2013.413,77.77359,-9.2822199,9.2822199,-1.16345,1.3570849,7697.4429,4.152226,8.2135849,-220.65071,-1996.5724,53.137932,-9.3229504,9.3229504,-1.37063,673.70752,371.40524,302.30228,542.91559,130.79192,835.66174,679.5755,69.102966,156.08627,0.55128556,0.44871441,0.80586243,0.19413754,1.2403926,1.00871,444.22552,1.056168,0.1660087,3.3635707,2.5621974,1.3704587,422.71875
mol3028,O=C(N)NN=C(C)c1ccc(C)cc1,204,9,0.44444445,0.80000001,5,2.9448397,7.2743459,339,16,6,27,42.302078,1.5667436,13,6,0.22222222,6,27,2,7,0.25925925,19,0,8.2422132,6.309401,4.2613802,3.0713673,0,191.23399,14,0,0,10,0,0,0,3,1,0,0,14,10.552042,7.1378284,6.5922241,4.121027,0,0.59167278,4.8073549,64,2.2214358,1.3337309,-1.3337309,0.25019351,0.26289514,25.592316,23.761095,0,25.857038,0,0,17.440542,39.703896,51.228157,0,9.4210396,17.442276,0,6.6511192,0.8086853,0.5732286,0.11097962,0.1913147,0.4267714,0.080335073,175.56354,124.44649,24.093395,41.533936,92.650993,17.440542,1.3329999,-1.334,1.3329999,-1.334,0.25056264,0.26311845,0.8086853,0.5732286,0.11097962,0.1913147,0.4267714,0.080335073,175.56354,124.44649,24.093395,41.533936,92.650993,17.440542,0.25056264,0.26311845,12.071428,5.7777777,4.3878117,8.6939182,4.0449219,3.0055013,2.5118728,30.37031,15.169691,5.5243959,2,0,0,2,8,22.987961,0,0,27.163528,126.46796,24.140093,0,1.38732,50.785416,7.5867038,0,0,6.37115,16.663008,0,70.572739,0,90.514244,5.6109099,23.862217,16.663008,17.888229,6.37115,32.897186,70.572739,7.5867038,66.652031,67.480003,0.71525759,217.09747,267.3638,1.543,3.1398876,-104.06789,-569.31897,12.07349,-9.1056404,9.1056404,-0.0022,39.92157,7.3854713,-6.2911134,18.135616,0.015037901,-2.4918978,0.70074928,1.6609828,0.86804694,12.023713,24.426729,3.083282,-104.33071,-566.75537,4.2405901,-9.4079704,9.4079704,-0.28726,0.48324063,1724.6353,3.0030744,3.5297649,-93.879982,-553.19299,6.1065698,-8.9573698,8.9573698,-0.23777001,418.65741,265.47528,153.18213,344.65112,74.006294,353.87854,204.34496,112.29315,149.53358,0.63411105,0.36588898,0.82322943,0.17677054,0.84526998,0.48809588,230.53471,0.98328722,0.098521821,2.8794188,1.5594957,0.90379739,194.48438
mol3030,Brc1cc(Br)c(O)c(c1)c1cc(Br)cc(Br)c1O,204.5,7,0.42857143,0.75,4,2.7321289,8.0808344,555,30,12,24,41.509773,1.729574,6,3,0.12,12,25,0,3,0.12,13,0,15.059672,6.309401,7.9345369,3.559401,0,501.79401,18,0,4,12,0,0,0,0,2,0,0,19,13.447229,7.4472294,8.3967543,4.932653,0,0.52150291,5.2479277,94,2.1398187,1.0492206,-1.0492206,0.20718506,0.34132057,13.425911,33.978584,0,0,20.648346,0,0,136.26932,87.249695,0,0,0,0,15.535081,0.88217974,0.77840668,0.050585248,0.11782029,0.22159331,0.067235038,270.92349,239.05409,15.535081,36.183426,68.052841,20.648346,1.048,-1.048,1.048,-1.048,0.20706107,0.34160304,0.88217974,0.77840668,0.050585248,0.11782029,0.22159331,0.067235038,270.92349,239.05409,15.535081,36.183426,68.052841,20.648346,0.20706107,0.34160304,14.409972,5.5510206,2.9629629,18.657578,7.2969184,3.9384584,7.5634894,38.924759,11.719242,8.3422174,2,0,0,2,14,0,0,0,0,251.15929,16.917038,27.133842,6.1079998,50.770454,0,0,0,0,0,0,89.164307,0,194.30324,8.8903599,0,50.770454,0,10.486856,18.591568,70.572739,0,183.81638,40.459999,1.3315891,307.10693,376.83847,6.5819998,1.1559156,-159.25117,-838.52014,-11.99564,-9.5594997,9.5594997,-0.85970998,51.602386,3.0554485,0.89425039,36.954056,0.0015984571,-3.36502,0.20916127,4.1072764,0.16320154,7.2748489,36.059803,0.93543571,-158.43027,-835.63733,-30.12705,-9.4855099,9.4855099,-0.90628999,0.52252001,8472.9521,4.1091752,0.60934144,-152.4077,-830.92047,-6.60706,-9.5852299,9.5852299,-0.80523998,535.21509,102.58252,432.63257,480.31046,54.904633,107.50648,453.39893,330.05005,345.89246,0.19166598,0.80833405,0.89741576,0.10258424,0.20086594,0.84713405,314.84924,1.7065102,0.14920402,2.6821566,1.4381784,1.0360349,294.04688
mol3039,O=C1NC(C)=C(C(=O)OC(C)C)C(N1)c1occc1,204.8,8,0.5,1,4,2.8595512,8.2367134,665,27,5,35,57.419189,1.6405482,16,7,0.19444445,5,36,3,7,0.19444445,28,0,11.019745,8.3867512,6.0139689,3.6873927,0,264.28101,19,0,0,13,0,0,0,2,4,0,0,20,13.991199,9.1627722,8.9860706,4.4736323,0,0.5023343,5.321928,96,2.0987556,2.0587363,-2.0587363,0.15596519,0.22604753,45.088024,42.679897,15.869866,17.238026,0,14.708499,17.440542,80.752838,0,0,0,13.566921,13.566921,5.2812943,0.75745338,0.42513531,0.12177314,0.24254665,0.57486469,0.12077351,201.62865,113.16798,32.415134,64.564178,153.02486,32.14904,2.0569999,-2.0580001,2.0569999,-2.0580001,0.1560525,0.22594753,0.75745338,0.42513531,0.12177314,0.24254665,0.57486469,0.12077351,201.62865,113.16798,32.415134,64.564178,153.02486,32.14904,0.1560525,0.22594753,15.39,6.6352043,3.7616327,11.805034,5.0084901,2.8039193,3.1118629,38.956688,24.559313,6.9330053,2,0,0,2,9,27.133842,0,0,11.365152,159.26743,52.314625,0,1.9546,36.0215,12.57542,41.330753,0,5.4488211,15.449669,0,55.192799,3.9819686,123.84026,6.7155399,68.231667,0,36.0215,21.841761,0,55.192799,12.57542,99.978043,80.57,0.77222586,266.19284,342.23279,0.90100002,3.3440385,-155.20564,-1011.0867,-95.352119,-9.29914,9.29914,-0.080279998,25.449249,11.12611,-6.823514,11.994518,0.14344975,-5.5558205,0.27417418,1.3001082,0.7542941,0.61088836,18.818033,3.18432,-155.73425,-1000.7391,-117.47031,-9.3139095,9.3139095,-0.19032,0.73944068,2384.7698,3.003933,3.3986588,-142.48148,-989.20654,-122.26975,-9.1286697,9.1286697,-0.20985,473.62399,324.66324,148.96072,387.43854,86.185455,667.83234,306.56119,175.70253,361.27115,0.68548739,0.31451264,0.81802982,0.18197021,1.4100475,0.64726698,286.05457,1.0690168,0.16258565,2.4676795,2.1660733,0.9950155,247.21875
mol3041,S1c2ccccc2N2C1=C(C#N)C(c1ccccc1)C(C#N)=C2N,205,10,0.5,1,5,3.0199242,8.9244947,1160,45,12,36,54.387127,1.5107535,12,4,0.1025641,12,39,2,4,0.1025641,23,2,13.417238,10.273502,8.2355137,5.6040592,0,328.39899,24,0,0,19,0,0,0,4,0,0,1,27,16.681435,12.396976,11.75755,7.9494896,0,0.44886449,5.7548876,132,1.6403047,1.4865752,-1.4865752,0.084000573,0.19611977,15.149538,103.27074,17.238026,0,0,0,0,26.718348,105.54494,0,35.484978,0,6.6511192,0,0.97854877,0.56247401,0.021451231,0.021451231,0.43752602,0,303.40659,174.3994,6.6511192,6.6511192,135.65831,0,1.487,-1.4859999,1.487,-1.4859999,0.084061868,0.19650067,0.97854877,0.56247401,0.021451231,0.021451231,0.43752602,0,303.40659,174.3994,6.6511192,6.6511192,135.65831,0,0.084061868,0.19650067,17.415638,7.3188691,2.9198506,12.322915,5.0940371,2.0082295,2.6155577,48.741516,18.038485,9.5121031,2,0,0,1,17,35.484978,0,0,17.742489,215.65485,26.565727,0,3.597168,36.0215,0,0,95.322205,3.185575,11.371711,4.4107962,158.78867,0,34.976288,9.3427401,0,62.118713,4.6750479,50.620842,35.653934,158.78867,0,32.21954,76.839996,0.75981092,310.05771,432.21146,3.592,6.3761215,-156.8214,-1140.1733,175.55513,-8.3166504,8.3166504,-0.73591,75.441544,24.543806,-0.92999929,46.335686,0.1679908,-5.5111251,-3.9336998,8.077446,0.25594848,0.25031316,47.265686,5.6029644,-158.37471,-1135.915,157.64151,-8.6859598,8.6859598,-0.8193,0.48905486,4002.7405,3.4912248,6.2126384,-141.67044,-1108.8359,173.87384,-8.5598202,8.5598202,-0.98873001,544.39752,270.03271,274.36481,537.36755,7.0299902,401.53867,407.70612,4.3320837,6.1674433,0.49602121,0.50397879,0.98708665,0.012913339,0.73758352,0.74891245,327.36795,1.0476813,0.16488484,3.2957065,1.6470085,1.338255,313.45312
mol3042,O=C1OC2(Cc3ccccc13)C(=O)c1ccccc1C2=O,205,9,0.44444445,0.80000001,5,2.8879776,8.524559,797,42,12,31,42.873936,1.3830302,10,0,0,12,34,3,0,0,19,0,10.958902,9.3259087,6.6324282,5.6118073,0,278.263,21,0,0,17,0,0,0,0,4,0,0,24,14.612519,10.905413,10.132665,7.6388116,0,0.49641782,5.5849624,122,1.6414015,1.6070207,-1.6070207,0.18382318,0.17947581,23.857704,34.123089,0,0,16.917038,14.708499,0,14.463444,85.784325,0,0,0,43.204517,0,0.67892176,0.61552018,0.18538047,0.32107827,0.38447979,0.13569778,158.22856,143.45229,43.204517,74.830055,89.606331,31.625538,1.607,-1.605,1.607,-1.605,0.18357188,0.17943925,0.67892176,0.61552018,0.18538047,0.32107827,0.38447979,0.13569778,158.22856,143.45229,43.204517,74.830055,89.606331,31.625538,0.18357188,0.17943925,14.583333,5.2739224,2.0663266,9.9025354,3.5050738,1.3506896,1.6528151,39.795929,15.72207,7.5274048,3,0,0,0,14,40.700764,0,0,0,151.11061,34.129295,0,2.2174699,0,19.120686,10.999887,0,84.328949,18.868406,0,141.14548,0,0,7.33955,82.58654,0,0,12.7423,0,160.01389,19.120686,0,60.439999,0.78963286,233.05862,352.39542,2.6559999,5.6500063,-155.84889,-1002.1803,-65.45932,-9.9409904,9.9409904,-1.13992,69.165764,20.995825,2.2485285,39.47472,0.04357034,-3.865468,-0.93144935,3.8453825,0.17125629,5.7377095,37.226192,5.5564399,-156.17824,-994.80981,-83.412331,-9.8332796,9.8332796,-1.13029,0.82978141,2867.7417,3.2102754,5.183804,-144.90614,-982.70013,-85.610191,-10.01357,10.01357,-1.14698,466.6416,230.66573,235.97588,348.38403,118.25757,370.67984,378.7413,5.3101487,8.0614576,0.49431026,0.50568974,0.74657732,0.25342268,0.79435658,0.81163204,265.78796,1.1122873,0.12851585,3.2755661,1.2501254,1.1742612,250.17188
mol3044,S=C1NC(C)=C(C(=O)OCC)C(N1)c1ccccc1,205,9,0.44444445,0.80000001,5,2.8830462,8.2363415,666,29,6,35,58.221935,1.6634839,16,6,0.16666667,6,36,3,6,0.16666667,27,0,11.71245,8.6712084,6.5431118,4.1951408,0,276.35999,19,0,0,14,0,0,0,2,2,0,1,20,13.828063,9.7067423,9.130229,5.4342871,0,0.5023343,5.321928,94,2.0955958,1.5044457,-1.5044457,0.1946428,0.20729634,45.458492,54.428883,48.622536,0,0,14.708499,0,39.703896,61.274521,0,0,0,13.840703,2.503756,0.88931054,0.4182018,0.058260441,0.11068945,0.5817982,0.052429002,249.48833,117.32288,16.34446,31.052958,163.21841,14.708499,1.505,-1.5039999,1.505,-1.5039999,0.19468439,0.20744681,0.88931054,0.4182018,0.058260441,0.11068945,0.5817982,0.052429002,249.48833,117.32288,16.34446,31.052958,163.21841,14.708499,0.19468439,0.20744681,15.39,7.1358023,3.7616327,12.736567,5.8390999,3.0510001,3.9142153,42.012688,22.825312,7.7992868,2,0,0,2,11,44.951431,0,0,11.365152,171.03447,37.07843,0,1.91,36.0215,8.0299854,34.862103,20.926258,3.185575,5.9423227,0,88.215919,3.9819686,111.84406,7.7497401,34.862103,0,36.0215,13.109866,0,88.215919,28.956244,111.84406,82.449997,0.7603305,280.54129,363.47351,2.2460001,3.8551238,-141.42682,-947.97748,-26.24419,-8.8561497,8.8561497,-0.62875998,40.006489,5.8543792,-0.71494412,31.158478,0.0058852448,-1.0886714,0.28629601,2.6992865,0.52538741,0.0021665529,31.873421,3.5440485,-143.24281,-939.60291,-26.19449,-8.9852104,8.9852104,-0.52091998,0.2080977,2822.958,3.1960578,4.9476495,-130.20065,-926.80243,-23.266729,-8.8680401,8.8680401,-1.08508,505.65005,366.32181,139.32825,480.47601,25.174025,551.31433,209.54967,226.99356,341.76465,0.7244572,0.27554283,0.95021451,0.049785469,1.0903081,0.4144164,302.20947,1.0299931,0.21010911,2.4574101,2.2481244,1.1264193,268.3125
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mol3062,o1[nH0]c2c(c([nH0][nH0]c2c2ccc(C)cc2)c2ccccc2)c1C,206,12,0.5,1,6,3.2347529,8.7592163,1143,38,21,38,55.352375,1.4566414,15,4,0.097560972,22,41,0,4,0.097560972,19,0,12.946041,11.196153,7.4895697,6.2320509,0,301.349,23,0,0,19,0,0,0,3,1,0,0,26,15.811191,12.982763,11.237184,8.6041899,0,0.46357921,5.7004399,126,1.474697,1.3315222,-1.3315222,0.10821681,0.26932365,30.009396,40.597015,28.557173,0,0,0,0,37.495354,123.38794,18.842079,0,0,0,5.9023595,0.97927481,0.65180266,0.020725209,0.020725209,0.34819737,0,278.88895,185.62773,5.9023595,5.9023595,99.163582,0,1.331,-1.33,1.331,-1.33,0.10818933,0.26992482,0.97927481,0.65180266,0.020725209,0.020725209,0.34819737,0,278.88895,185.62773,5.9023595,5.9023595,99.163582,0,0.10818933,0.26992482,16.467455,7.0869246,3.2544379,10.863925,4.5781937,2.0689692,2.1624846,47.543896,19.634106,9.0763941,3,0,0,0,15,29.727341,0,0,0,209.92751,34.459534,0,4.5686402,0,52.922611,0,0,8.6343956,9.7341213,0,175.39041,0,66.652031,8.9945002,9.7341213,52.922611,0,8.6343956,16.601746,158.78867,0,66.652031,51.810001,0.72053558,284.79132,418.22916,5.18153,3.3974586,-155.04288,-1078.8215,146.59081,-8.8515902,8.8515902,-1.47258,80.239082,22.713078,-0.71513873,42.746025,0.028234864,-2.3787167,-4.6577878,10.299319,0.19513644,9.1102104,43.461163,3.5450492,-155.30775,-1073.5763,105.10986,-8.9616404,8.9616404,-1.49731,0.40350404,4733.9521,3.9634836,3.6381643,-141.27852,-1054.0231,130.37097,-8.9775801,8.9775801,-1.58462,549.09882,301.94586,247.15295,532.25708,16.841722,401.88995,328.71344,54.792912,73.176521,0.5498935,0.4501065,0.9693284,0.030671569,0.73190826,0.59864163,325.00162,1.0032426,0.038687538,4.3148274,1.560688,0.84868979,300.375
mol3063,BrC(CC12OC(=O)C(C)(CC1)C2(C)C)c1ccccc1,206,9,0.44444445,0.80000001,5,2.9485381,8.359973,745,38,6,41,55.934097,1.3642462,21,6,0.13953489,6,43,1,6,0.13953489,36,0,13.86588,11.085422,8.1645327,6.4182673,1,337.25699,20,0,1,17,0,0,0,0,2,0,0,22,14.596012,11.888906,9.3239155,7.4074135,0,0.49991596,5.4594316,116,1.7653805,1.2135968,-1.2135968,0.22186421,0.25340092,68.246178,21.326929,0,0,0,14.708499,0,47.060158,142.39473,0,0,0,13.566921,2.503756,0.90065056,0.66339833,0.051873162,0.099349469,0.33660167,0.047476303,279.02798,205.52556,16.070677,30.779177,104.28161,14.708499,1.216,-1.214,1.216,-1.214,0.22121711,0.25370675,0.90065056,0.66339833,0.051873162,0.099349469,0.33660167,0.047476303,279.02798,205.52556,16.070677,30.779177,104.28161,14.708499,0.22121711,0.25370675,14.917356,4.75,1.9608401,14.23193,4.5200229,1.8623749,3.2164323,48.576653,27.121347,8.3435745,1,0,0,0,17,13.566921,0,0,0,262.7789,17.212255,0,4.7301002,0,7.7454643,34.862103,0,3.185575,0,0,88.215919,60.885544,145.93214,8.2783003,34.862103,0,0,7.4659004,0,144.82114,7.7454643,145.93214,26.299999,0.82132298,309.80716,410.6265,5.0370002,3.3268476,-150.02267,-1075.8986,-49.812241,-9.6067495,9.6067495,-0.10999,647.6709,312.4892,0.064165294,144.59131,0.066504255,-1.8685336,0.48588973,175.25568,0.15501404,14.821902,144.51923,3.3369474,-150.13147,-1060.0269,-32.637032,-9.5272799,9.5272799,-0.35102001,0.87524557,3590.1921,3.2627091,3.3562839,-142.19881,-1059.4446,-63.900082,-9.7262001,9.7262001,-0.74166,509.6001,270.68637,238.91371,456.98444,52.615658,329.15463,290.04123,31.772673,39.1134,0.53117412,0.46882588,0.89675111,0.10324892,0.64590776,0.56915462,328.16385,1.1196414,0.27569336,2.639138,1.5784286,1.3857192,301.21875
mol3066,O=C(Nc1cc(NC(=O)C)c(OCCO)cc1OCCO)C,206,10,0.5,1,5,3.1758413,8.6577845,1085,29,6,42,69.226028,1.6482387,20,14,0.33333334,6,42,2,14,0.33333334,34,0,12.510548,8.9831276,6.6810031,3.6547005,0,312.32199,22,0,0,14,0,0,0,2,6,0,0,22,16.53517,9.7067423,10.472764,4.4543605,0,0.43949699,5.4594316,100,2.751179,2.6707211,-2.6707211,0.083196543,0.14704952,75.342575,115.85813,16.917038,17.238026,46.547409,0,0,12.254904,0,0,0,0,27.133842,20.816374,0.71546143,0.18128158,0.14438127,0.28453857,0.81871843,0.14015731,237.61067,60.20512,47.950218,94.497627,271.90317,46.547409,2.6670001,-2.6700001,2.6670001,-2.6700001,0.083239593,0.14719102,0.71546143,0.18128158,0.14438127,0.28453857,0.81871843,0.14015731,237.61067,60.20512,47.950218,94.497627,271.90317,46.547409,0.083239593,0.14719102,20.045454,10.714286,7.421875,16.399904,8.6764545,5.9657536,6.4678645,44.987862,28.93214,7.9269009,4,0,0,4,8,27.133842,0,0,11.365152,178.66779,61.222717,27.133842,0.34560001,72.770226,46.53907,47.724434,83.705032,0,0,0,35.286369,0,82.652382,8.0211,47.724434,72.770226,0,10.486856,41.534996,35.286369,94.222603,66.652031,117.12,0.78551322,332.10831,397.60248,-0.91799998,6.1589041,-191.00775,-1247.1007,-225.16141,-8.2119398,8.2119398,-0.11586,73.172752,28.824854,-3.8379698,36.525936,0.0016256116,-6.9533167,1.2654293,3.2168241,0.4962948,3.3380845,40.363907,5.3710709,-191.70345,-1237.3269,-209.65869,-8.2004499,8.2004499,-0.22984999,0.90428418,4796.542,3.9188879,6.1179829,-175.78691,-1226.1079,-220.38612,-8.2149801,8.2149801,-0.19753,585.08765,465.65396,119.43369,389.32059,195.76706,1241.8992,318.88797,346.22028,923.01117,0.79587042,0.20412958,0.66540557,0.33459443,2.1225865,0.54502594,335.30078,1.0621504,0.027624127,3.0869305,2.8605204,0.51306355,294.04688
mol3067,BrC=1C(=O)=NN=C(OCC)C=1Br,206,7,0.42857143,0.75,4,2.4864421,6.8644915,194,17,0,17,36.367455,2.139262,5,3,0.17647059,0,17,4,3,0.17647059,13,0,9.345953,3.7071068,4.7652049,1.4571068,1,296.92599,12,0,2,6,0,0,0,2,2,0,0,12,9.1378279,4.0165076,5.6639023,1.7071068,0,0.65002245,4.5849624,56,2.5046105,0.84953088,-0.84953088,0.24266998,0.38418913,12.796158,25.734272,2.2522078,12.949531,12.949531,0,0,105.99738,9.4210396,9.4210396,0,13.566921,0,2.503756,0.86020547,0.67878455,0.077414781,0.13979456,0.32121542,0.06237977,178.57162,140.91013,16.070677,29.020208,66.681702,12.949531,0.84799999,-0.84899998,0.84799999,-0.84899998,0.24292453,0.38398117,0.86020547,0.67878455,0.077414781,0.13979456,0.32121542,0.06237977,178.57162,140.91013,16.070677,29.020208,66.681702,12.949531,0.24292453,0.38398117,10.083333,4.296875,2.25,11.564259,4.9923468,2.6408212,4.8110657,23.797964,12.240035,5.0626669,3,0,0,0,6,32.409,0,0,0,143.22104,28.402819,0,2.1803999,0,8.8481636,34.862103,20.926258,0,39.436222,0,0,0,125.2342,5.2062502,34.862103,33.326015,0,6.110209,0,0,29.774422,125.2342,51.02,1.2824444,207.59183,231.5313,3.6530001,5.0207329,-112.55258,-485.26801,23.819099,-10.43382,9.1143398,-5.9651499,64.497124,36.193844,-0.10306324,23.95125,3.573703e-05,-0.35846105,-2.5929379,5.342227,3.5567977,1.6027032,24.054314,4.6548929,-112.31602,-485.61478,-6.10185,-10.53491,9.1350498,-5.9115701,0.3876383,2034.86,2.6178403,4.7885933,-104.23991,-475.78961,21.81666,-9.9934301,9.0311098,-5.8933802,380.96664,140.97995,239.98668,343.80627,37.160343,119.55099,203.74869,99.006737,84.197693,0.37005854,0.62994146,0.90245777,0.097542256,0.31380963,0.53482032,206.51817,1.6142765,0.026119323,2.6587892,1.1735214,0.42969951,183.9375
mol3068,O=C1CC(C)(C)CC(=O)C1=NNc1ccc(O)cc1,206,11,0.45454547,0.83333331,6,3.214304,8.1709433,758,27,6,35,55.467049,1.5847728,16,5,0.1388889,6,36,3,6,0.16666667,27,0,10.934539,8.7236147,6.0646496,4.7355809,0,260.293,19,0,0,14,0,0,0,2,3,0,0,20,14.043606,9.6293917,8.8718109,5.8232632,0,0.5023343,5.321928,98,1.7977722,1.5898694,-1.5898694,0.13668625,0.22632758,66.756035,25.520063,0,32.235603,10.324173,0,0,49.019615,37.495354,0,13.296394,0,27.133842,7.7675405,0.83221745,0.4997716,0.12948084,0.16778255,0.5002284,0.038301706,224.32307,134.71275,34.901382,45.225555,134.83588,10.324173,1.591,-1.589,1.591,-1.589,0.13639221,0.22655758,0.83221745,0.4997716,0.12948084,0.16778255,0.5002284,0.038301706,224.32307,134.71275,34.901382,45.225555,134.83588,10.324173,0.13639221,0.22655758,15.39,6.1854935,4.2314048,11.532626,4.5545101,3.0731115,2.764498,39.914688,20.067312,7.124702,4,0,0,2,9,36.554882,0,0,9.4210396,153.66786,38.774662,13.566921,2.1183,25.385227,32.020199,47.724434,0,0,16.663008,0,70.572739,37.736813,74.652206,7.2193499,47.724434,42.048233,0,5.2434282,20.644976,108.30955,14.131969,66.652031,78.760002,0.75182664,269.54861,346.21411,1.768,2.5955687,-146.86887,-911.55133,-59.13678,-8.61689,8.61689,-0.67057002,56.173882,9.664712,0.65717715,36.275017,0.20872448,-4.0340281,0.53431755,3.1617763,1.3541113,6.3293343,35.61784,2.45487,-147.27148,-904.56085,-57.192429,-8.51054,8.51054,-0.67664999,0.92734444,3720.0393,3.7804415,2.5437512,-134.8658,-893.99719,-69.138412,-8.5840797,8.5840797,-0.79323,494.08176,299.95706,194.12471,387.46579,106.61598,477.23169,308.46417,105.83234,168.76752,0.60710001,0.39289996,0.7842139,0.21578611,0.96589613,0.62431806,279.6875,1.021508,0.045775615,3.9076922,1.325803,0.83605999,254.8125
mol3078,Oc1cc2c[nH0]cc(Cc3ccccc3)c2cc1OC,207,10,0.5,1,5,3.1024039,8.3531103,805,31,16,35,49.434677,1.4124194,15,5,0.13513513,17,37,0,5,0.13513513,20,0,11.205935,9.9032593,6.4522181,5.0998411,0,265.31198,20,0,0,17,0,0,0,1,2,0,0,22,13.949383,11.53517,9.7751884,7.0824828,0,0.49991596,5.4594316,104,1.6215832,1.3769938,-1.3769938,0.15789603,0.25944567,69.228798,51.184631,16.917038,0,10.324173,0,0,39.836739,61.274521,0,0,0,5.6825762,10.271297,0.90073258,0.44222283,0.06026702,0.099267408,0.55777717,0.039000385,238.44173,117.06513,15.953873,26.278046,147.65465,10.324173,1.377,-1.374,1.377,-1.374,0.15758896,0.25982532,0.90073258,0.40935293,0.06026702,0.099267408,0.59064704,0.039000385,238.44173,108.36382,15.953873,26.278046,156.35596,10.324173,0.15758896,0.25982532,14.917356,6.8400002,3.4425001,10.526089,4.729671,2.345222,2.4892468,42.625896,19.634106,7.9753742,2,0,0,1,15,5.6825762,0,0,0,211.55956,19.420795,13.566921,3.5397699,36.385113,16.78553,0,0,6.37115,54.252274,0,163.07693,0,10.486856,7.9207802,0,53.170643,0,16.858006,5.1459289,176.79941,0,35.383869,42.349998,0.70782435,264.71979,374.82742,3.6600001,2.4019797,-140.05118,-917.75055,-7.1883001,-8.7890501,8.7890501,-0.65240002,70.383499,11.278137,1.3592627,51.913921,0.0044083321,-3.6082258,0.64577723,5.623064,0.24719693,0.91818947,50.554657,2.520932,-140.31978,-911.52094,-11.98092,-8.7130499,8.7130499,-0.70523,0.20204306,3177.1836,3.4605308,2.4385738,-129.8188,-901.67993,-10.65056,-8.9310904,8.9310904,-0.72338003,489.09189,333.69827,148.90567,427.49359,61.598301,459.5025,204.59639,184.79259,254.90611,0.68228132,0.30445334,0.8740558,0.12594423,0.93950135,0.4183189,290.44824,0.98571736,0.092087351,3.2110512,1.9082557,0.97442234,269.15625
mol3082,N(=Cc1ccccc1)c1ccc(C#Cc2ccc(N=Cc3ccccc3)cc2)cc1,207,21,0.47619048,0.90909094,11,4.1459107,9.4445515,3375,39,24,50,59.148312,1.1829662,20,6,0.11320755,24,53,2,9,0.16981132,26,1,16.441433,15.547006,9.7550631,8.7914515,0,384.48199,30,0,0,28,0,0,0,2,0,0,0,33,20.434664,19.020451,14.848469,13.031973,0,0.37824166,6.044394,150,1.0209631,1.5444835,-1.5444835,0.054100879,0.16509159,37.908909,98.706825,0,0,0,0,0,102.45631,154.16603,0,0,0,11.365152,0,0.97191036,0.66234642,0.028089624,0.028089624,0.33765361,0,393.23807,267.98749,11.365152,11.365152,136.61574,0,1.544,-1.5420001,1.544,-1.5420001,0.054404143,0.16536964,0.97191036,0.66234642,0.028089624,0.028089624,0.33765361,0,393.23807,267.98749,11.365152,11.365152,136.61574,0,0.054404143,0.16536964,23.168043,12.888889,8.1384087,14.640902,8.0032339,4.990778,3.9058187,64.815857,24.504141,12.413417,2,0,0,0,26,11.365152,0,0,0,365.60306,13.399102,0,6.5876079,0,0,34.428715,34.061146,12.7423,33.57106,0,317.57733,0,5.513495,12.6256,0,33.57106,0,46.803448,5.513495,317.57733,0,34.428715,24.719999,0.66449398,404.60321,578.6087,7.8759999,0.76109725,-185.1295,-1313.8373,204.43768,-8.5176697,8.5176697,-0.47786999,79.499763,3.5074675,-1.0890616,63.508202,0.009218093,-0.23461732,0.58260667,4.7655621,0.15753233,7.1267052,64.59726,0.77541536,-185.23709,-1309.389,186.16132,-8.3837795,8.3837795,-0.45986,0.095290042,19536.363,7.1282654,0.67188913,-171.08386,-1288.0801,191.66307,-8.6896,8.6896,-0.56237,773.06732,419.70081,353.36655,760.18079,12.88657,648.01807,544.89124,66.334267,103.12684,0.5429033,0.4570967,0.98333061,0.016669402,0.83824265,0.7048431,443.59262,0.92524338,0.017156355,7.390203,1.1126804,0.96798557,415.54688
mol3084,S1CN(C[nH0]2c1[nH0][nH0]c2c1ccccc1OC)C(C)C,207,9,0.44444445,0.80000001,5,3.0045388,8.3664722,772,32,11,38,63.059628,1.6594639,18,6,0.15000001,11,40,0,6,0.15000001,29,0,12.722813,9.3009653,7.6241302,3.2320509,0,290.39099,20,0,0,14,0,0,0,4,1,0,1,22,14.112519,10.129392,9.7027082,4.1378636,0,0.49991596,5.4594316,106,1.7033697,1.5278217,-1.5278217,0.12706864,0.22725576,60.209858,88.229485,0,24.357187,0,0,0,62.005161,44.270424,18.842079,0,0,0,2.503756,0.99166578,0.42481291,0.0083342427,0.0083342427,0.57518709,0,297.91422,127.62142,2.503756,2.503756,172.79654,0,1.525,-1.528,1.525,-1.528,0.12721312,0.22709425,0.99166578,0.42481291,0.0083342427,0.0083342427,0.57518709,0,297.91422,127.62142,2.503756,2.503756,172.79654,0,0.12721312,0.22709425,14.917356,6.405827,2.9789076,12.61516,5.3663683,2.478353,3.3848796,44.744274,29.153727,8.1249065,3,0,0,0,12,18.842079,0,0,0,233.44411,35.319462,0,2.7232001,10.999887,38.349422,3.9819686,16.804737,0,36.076946,0,76.086235,0,122.12575,7.9914999,0,49.349308,0.69307917,9.2253971,5.513495,88.583488,16.804737,134.25543,43.18,0.75730526,300.41797,383.45303,3.4219999,6.985549,-146.56703,-1036.2605,82.334007,-8.2269201,8.2269201,-0.27303001,52.723541,9.1215591,-0.94267696,33.353683,0.036247991,0.15252924,0.68505782,3.3438005,1.5853451,6.1831894,34.29636,6.6244268,-148.46268,-1030.9906,30.054159,-8.9604301,8.9604301,-0.45098001,0.65600497,3070.9221,3.2519424,7.6783028,-132.83325,-1009.2111,47.2682,-8.7103901,8.7103901,-0.46972001,512.33069,314.72171,197.60899,507.84674,4.4839706,479.95062,301.94653,117.11272,178.00407,0.61429405,0.38570592,0.99124789,0.008752102,0.93679845,0.58935869,308.70065,1.0622442,0.23632301,3.0322156,1.5252501,1.474053,273.375
mol3094,O=C1NC(C)=C(C(=O)OC(C)(C)C)C(N1)c1occc1,207.60001,8,0.5,1,4,2.8977399,8.3867731,762,28,5,38,61.059628,1.6068323,18,8,0.20512821,5,39,3,8,0.20512821,31,0,11.942394,9.3094015,6.3276901,4.032692,0,278.30798,20,0,0,14,0,0,0,2,4,0,0,21,14.913849,10.085422,9.2766752,4.8189321,0,0.48464775,5.3923173,104,2.1196725,2.0862172,-2.0862172,0.15391073,0.22306989,57.884182,33.509583,15.869866,17.238026,0,14.708499,17.440542,99.500519,0,0,0,13.566921,13.566921,5.2812943,0.77625883,0.45714149,0.11233166,0.22374119,0.54285848,0.11140953,224.00218,131.91565,32.415134,64.564178,156.6507,32.14904,2.089,-2.0869999,2.089,-2.0869999,0.15366204,0.22280785,0.77625883,0.45714149,0.11233166,0.22374119,0.54285848,0.11140953,224.00218,131.91565,32.415134,64.564178,156.6507,32.14904,0.15366204,0.22280785,16.371881,6.405827,4.25,12.73939,4.9136457,3.2259326,3.1298425,42.050274,26.745726,7.3565512,2,0,0,2,10,27.133842,0,0,11.365152,180.21735,52.314625,0,2.3447001,36.0215,12.57542,34.862103,0,5.4488211,15.449669,0,55.192799,3.9819686,157.16628,7.1772399,68.231667,0,36.0215,15.373112,0,55.192799,12.57542,133.30406,80.57,0.75903153,288.56635,366.66196,1.308,3.8755641,-161.95401,-1100.36,-102.2526,-9.3065796,9.3065796,-0.1027,30.282665,10.734942,-8.6565008,12.553963,0.1392896,-4.4015341,0.27306134,1.8216823,0.9268105,4.759727,21.210463,3.6412296,-162.50423,-1089.7347,-114.67029,-9.3070803,9.3070803,-0.22944,0.8414439,2700.2761,3.1148794,3.7425768,-148.96422,-1078.1283,-116.60801,-9.1628199,9.1628199,-0.23401999,488.48459,329.5199,158.96471,400.23703,88.247566,688.367,331.75934,170.55518,356.6077,0.67457581,0.32542419,0.81934422,0.18065578,1.4091889,0.6791603,306.17487,1.0487965,0.18264301,2.5749676,2.0843003,1.1004575,265.35938
mol3095,Cl.Oc1c(OC)ccc2c(c[nH0]cc12)Cc1ccccc1,208,11,1,0,0,3.140063,8.3454828,808,32,16,37,57.262905,1.5476462,16,5,0.13157895,17,38,0,5,0.13157895,21,0,12.430679,9.9032593,6.4582014,5.1058245,0,301.77298,21,0,0,17,1,0,0,1,2,0,0,22,13.949383,11.53517,9.7920246,7.0993195,0,0.46827638,5.4594316,104,7.5126685e-08,1.5600863,-1.5600863,0.13937919,0.22867155,69.228798,51.184631,24.890404,0,10.324173,0,0,27.581837,73.529427,36.07946,0,0,5.6825762,10.271297,0.91489518,0.49597856,0.051668681,0.085104845,0.50402141,0.033436168,282.49457,153.14459,15.953873,26.278046,155.62801,10.324173,1.5599999,-1.558,1.5599999,-1.558,0.13910256,0.22913992,0.91489518,0.46779823,0.051668681,0.085104845,0.53220177,0.033436168,282.49457,144.44328,15.953873,26.278046,164.32932,10.324173,0.13910256,0.22913992,17.355371,8.0222225,3.8548484,13.43143,6.1228161,2.9108465,3.9161036,45.472687,21.147312,8.7740278,2,0,0,1,16,5.6825762,0,0,0,252.72824,19.420795,13.566921,4.3417702,36.385113,16.78553,0,0,6.37115,54.252274,0,163.07693,0,62.98835,8.61728,0,53.170643,0,16.858006,5.1459289,176.79941,0,87.885361,42.349998,0.74783945,308.77261,403.52646,4.678,5.553421,-156.88658,-976.38324,-33.08828,-8.4440203,8.4440203,-0.59719998,70.406746,8.659337,0.58431929,52.092693,0.0013541753,-3.0594771,0.65232539,8.0590601,2.6603885,0.94197774,51.508373,5.181005,-156.3331,-970.52808,-28.97068,-8.3669996,8.3669996,-0.67022997,1.0036818,7806.6533,5.0861864,5.3668027,-144.24651,-958.44128,-32.022591,-8.5667496,8.5667496,-0.66507,628.95947,363.54099,258.71329,568.76483,60.194672,567.12396,403.07529,104.82772,164.04868,0.57800382,0.41133538,0.90429485,0.095705166,0.90168601,0.6408605,335.44916,1.0397003,0.12712838,3.9734428,1.871074,1.4167336,290.25
mol3097,O=C1Cc2ccccc2C(=O)Cc2ccccc21,208,8,0.375,0.60000002,5,2.7346807,8.0805616,538,32,12,30,38.187168,1.2729056,12,0,0,12,32,2,0,0,18,0,9.8495121,9.0330153,5.9771624,5.5689139,0,236.26999,18,0,0,16,0,0,0,0,2,0,0,20,12.53517,10.53517,8.7540197,7.5993195,0,0.53921634,5.321928,96,1.7776897,1.1043152,-1.1043152,0.15187815,0.26414645,38.881248,34.123089,0,16.917038,0,0,0,4.4170794,98.03923,0,0,0,27.133842,0,0.87638992,0.59035695,0.1236101,0.1236101,0.40964308,0,192.37769,129.59015,27.133842,27.133842,89.921379,0,1.102,-1.102,1.102,-1.102,0.15245008,0.26497278,0.87638992,0.59035695,0.1236101,0.1236101,0.40964308,0,192.37769,129.59015,27.133842,27.133842,89.921379,0,0.15245008,0.26497278,13.005,5.5510206,2.6592798,8.7209339,3.6256845,1.7032171,1.7566308,37.765514,15.034484,7.0619445,2,0,0,0,14,27.133842,0,0,0,166.9191,16.917038,0,2.85074,0,11.375222,0,0,60.466732,37.736813,0,141.14548,0,0,6.8952999,47.724434,0,0,12.7423,0,178.88228,11.375222,0,34.139999,0.71592176,219.51154,330.02209,3.1400001,0.063600317,-123.73392,-779.60303,-12.15578,-9.6824102,9.6824102,-0.26563999,64.211075,3.2965562,0.49752125,36.515297,0.011252155,-2.7300644,0.98506796,3.3064735,0.078986272,20.09643,36.017776,0.025806976,-123.94189,-774.04999,-16.36409,-9.5829697,9.5829697,-0.38984999,0.0039779488,2058.9241,2.9519968,0.069720872,-115.65048,-765.19104,-20.38275,-9.7936897,9.7936897,-0.32718,432.08231,233.7681,198.31422,369.62228,62.460018,257.61243,218.54227,35.453869,39.070164,0.54102677,0.45897326,0.85544419,0.14455584,0.59621149,0.50578851,249.12958,1.0072795,0.053451672,2.8979633,1.583128,0.66999805,234.5625
mol3099,Brc1c(O)c(CN(C)C)c(O)c(Br)c1C(=O)O,208,8,0.5,1,4,2.7342381,7.9104772,480,29,6,28,53.332909,1.9047468,11,8,0.2857143,6,28,1,8,0.2857143,21,0,12.332131,6.2071066,6.1531138,2.1035533,0,369.009,17,0,2,10,0,0,0,1,4,0,0,17,13.325909,6.7485585,7.7686319,2.7415817,0,0.52255934,5.0874629,84,2.8888211,1.726422,-1.726422,0.17003426,0.20754443,49.523952,23.629993,0,0,30.972517,14.708499,0,133.72708,0,0,0,0,13.566921,23.30262,0.71478385,0.58941948,0.12738603,0.28521615,0.41058052,0.1578301,206.88103,170.59662,36.869541,82.55056,118.83496,45.681019,1.726,-1.726,1.726,-1.726,0.17033604,0.207416,0.71478385,0.58941948,0.12738603,0.28521615,0.41058052,0.1578301,206.88103,170.59662,36.869541,82.55056,118.83496,45.681019,0.17033604,0.207416,15.058824,5.7600002,3.0625,16.42354,6.317163,3.3735938,6.1029515,35.342724,17.543278,6.8879514,5,0,0,4,9,0,0,0,0,184.26962,31.625538,54.267685,2.7955999,50.770454,10.869778,0,25.385227,30.233366,65.794373,0,6.110209,0,120.83463,7.1174898,23.862217,53.894768,25.385227,16.858006,6.110209,18.439579,7.7454643,157.70256,81,1.1208919,289.43158,329.21014,2.5999999,8.8765955,-157.26463,-871.82141,-118.95411,-9.3650999,9.3650999,-0.87761998,61.579201,5.4064589,-1.7996358,39.616798,0.082649939,-7.4946232,1.0031698,3.8078218,5.9886599,11.662302,41.416435,8.159997,-157.21626,-867.1037,-129.5533,-9.3942204,9.3942204,-1.07959,1.0659001,3644.1748,3.1425424,8.7044373,-147.37862,-859.25317,-137.56924,-9.2772102,9.2772102,-0.68830001,465.19003,192.07404,273.11597,337.92801,127.26199,331.51981,471.39816,81.041931,139.87837,0.41289374,0.58710629,0.72643006,0.27356991,0.71265459,1.0133455,274.32468,1.5054871,0.11898173,2.8008873,1.3731834,0.96613055,245.10938
mol3101,FC(F)(F)C1N=NC(=N1)N=Cc1ccc(C)cc1,208,11,0.45454547,0.83333331,6,3.2664323,7.9920931,695,22,6,26,47.402798,1.8231845,8,4,0.14814815,6,27,4,5,0.18518518,17,0,9.3094988,6.3867512,5.003222,2.8600423,0,253.207,18,0,0,11,0,3,0,4,0,0,0,19,13.173362,7.3449349,8.4485083,3.9072669,0,0.52150291,5.2479277,92,1.6731522,1.3439978,-1.3439978,0.35718134,0.16126958,29.542074,21.326929,11.190562,0,0,15.681574,9.0455017,20.956217,70.070236,0,41.408482,5.6825762,0,0,0.86478841,0.61411721,0.025266657,0.1352116,0.38588279,0.10994495,194.49451,138.11751,5.6825762,30.409653,86.786644,24.727076,1.488,-1.487,1.488,-1.487,0.29704303,0.1466039,0.7897647,0.61411721,0.050533313,0.2102353,0.38588279,0.15970199,177.62137,138.11751,11.365152,47.282791,86.786644,35.917641,0.29704303,0.1466039,14.409972,5.9698215,4.2666669,9.9206934,4.0105958,2.8146725,2.2104383,30.765345,16.314655,5.9543567,4,0,0,0,12,30.207232,0,0,0,162.13042,26.872137,0,2.9279201,0,10.761308,17.214357,0,6.37115,66.897072,0,70.572739,0,78.206352,6.2126002,0,111.77741,7.7595162,6.37115,0,70.572739,3.0017917,50.540371,49.439999,0.88381588,224.90416,286.49292,5.5847602,8.330739,-164.70354,-812.36127,3.0353,-10.26667,9.1187496,-6.1799302,42.992664,15.11545,3.3135786,26.596643,0.00075904385,-0.46493939,-0.67072409,2.0403774,0.31923071,-0.089843132,23.283066,8.9263859,-164.11043,-812.92621,-40.56443,-10.28507,9.448,-6.4499798,0.44628856,4234.083,4.0892329,8.9319935,-147.17383,-778.89911,-26.480921,-10.36323,9.2364597,-6.4382901,457.78848,186.05574,271.73273,403.46375,54.324745,276.85095,404.06659,85.677002,127.21564,0.40642294,0.59357709,0.88133222,0.11866779,0.60475731,0.88264906,243.00768,1.2076346,0.0093088476,4.0583453,1.2141941,0.39155877,209.67188
mol3104,S1C(=N)NC(=O)C1=NNc1cccc([N+](=O)[O-])c1,208,10,0.5,1,5,3.1596851,8.0161037,668,23,6,25,51.551067,2.0620427,7,3,0.11538462,6,26,4,5,0.1923077,16,0,9.6533184,4.809401,5.5362048,2.0713673,0,265.25299,18,0,0,9,0,0,0,5,3,0,1,19,13.120955,5.7151785,8.5585508,2.9663265,0,0.52150291,5.2479277,90,1.7388437,1.8442937,-1.8442937,0.15413229,0.16261756,31.209358,21.089579,0,47.699276,0,19.649082,0,32.015522,12.254904,0,13.296394,0,59.831665,0,0.66470295,0.4952566,0.25240552,0.33529702,0.5047434,0.082891509,157.56503,117.39848,59.831665,79.480743,119.64729,19.649082,1.845,-1.844,1.845,-1.844,0.15392955,0.16268981,0.66470295,0.4952566,0.25240552,0.33529702,0.5047434,0.082891509,157.56503,117.39848,59.831665,79.480743,119.64729,19.649082,0.15392955,0.16268981,14.409972,6.43787,3.9958377,10.93936,4.8013282,2.9410582,2.9179697,31.313551,13.466449,6.3147674,3,0,0,3,6,22.987961,0,0,15.103616,87.022629,82.121918,17.742489,0.88997,18.01075,32.047615,23.862217,50.935009,0,16.663008,0,102.24471,0,37.733036,6.7615499,30.947832,16.663008,100.61772,0,23.401724,70.572739,7.0737691,32.21954,123.16,0.93144637,237.04578,284.77539,1.959,3.940639,-148.90532,-800.47479,68.64431,-8.7798796,8.7798796,-1.2996,46.502113,16.280552,-4.8760543,23.267632,0.00064447429,-10.907225,-0.41283807,2.7639141,0.97598457,4.6022091,28.143686,3.3633397,-150.69659,-798.591,64.147842,-9.5115805,9.5115805,-1.32693,1.1228576,3913.1873,3.8409193,4.0546107,-132.1469,-773.08832,54.909248,-9.0009699,9.0009699,-1.39684,446.23672,215.22163,231.01509,282.39853,163.83818,397.08389,425.99182,15.793459,28.907915,0.48230371,0.51769626,0.63284469,0.36715531,0.88985038,0.95463192,244.04442,1.2475156,5.2736079e-05,3.6406918,1.4299495,0.026438562,212.625
mol3107,O=CC1(C)CCCC23C(=O)OC(CC13)C13C(=O)C(=C)C(CC(OC(=O)C)C12)C3O,208.5,9,0.44444445,0.80000001,5,2.9194553,9.5040226,1696,72,0,55,78.004372,1.4182613,26,6,0.10169491,0,59,5,7,0.11864407,54,0,16.680796,13.784093,10.405647,8.4197206,1,402.44299,29,0,0,22,0,0,0,0,7,0,0,33,20.930357,14.516144,13.64059,8.9910879,0,0.39679351,6.044394,178,1.7164769,2.4622231,-2.4622231,0.10939053,0.15843576,99.790009,36.041718,22.770269,8.458519,10.324173,29.416998,0,37.013794,49.750259,0,0,0,40.700764,26.341974,0.70387852,0.42652017,0.18591559,0.29612145,0.57347983,0.11020587,253.82457,153.80679,67.042732,106.78391,206.80168,39.741173,2.4619999,-2.4619999,2.4619999,-2.4619999,0.10926076,0.15840779,0.70387852,0.42652017,0.18591559,0.29612145,0.57347983,0.11020587,253.82457,153.80679,67.042732,106.78391,206.80168,39.741173,0.10926076,0.15840779,20.877869,6.5089288,2.2857144,17.813034,5.5203505,1.9300442,3.3908341,61.670616,36.087383,10.091004,5,0,0,1,19,54.267685,0,0,0,223.53601,42.88303,13.566921,1.3612,25.385227,21.178539,156.9998,0,13.232388,3.185575,0,0,94.342026,98.752823,9.8179798,117.44864,25.385227,13.232388,22.591522,0,94.342026,21.178539,118.89804,106.97,0.78830606,360.60849,510.51617,0.359,4.2159719,-234.5704,-2067.4377,-58.452969,-8.9949303,8.9949303,-1.3802,515.87561,302.23141,0.87698001,112.53087,0.084365323,-10.762053,-0.40326759,74.751633,0.42316815,26.820015,111.62601,4.8882375,-235.31575,-2029.3926,-23.47592,-8.9539299,8.9539299,-1.3272099,0.56336355,4311.6172,3.2731652,3.6650381,-219.23709,-2055.9905,-81.415077,-9.0365295,9.0365295,-1.50994,546.62512,355.65744,190.96767,408.62177,138.00334,875.6286,470.16241,164.68977,405.46622,0.65064234,0.34935766,0.74753565,0.25246432,1.6018814,0.86011857,369.38812,1.1040961,0.21921264,2.6729753,2.0710616,1.2514911,364.5
mol3108,O=C1NC2=Cc3ccccc3C2(O)Cc2ccccc21,209,9,0.44444445,0.80000001,5,2.8207226,8.3844023,692,40,12,33,46.872421,1.4203764,13,1,0.027777778,12,36,2,1,0.027777778,22,0,10.758721,9.4032593,6.6168885,5.6891575,0,263.29599,20,0,0,17,0,0,0,1,2,0,0,23,13.742276,11.03517,9.6824884,7.7886419,0,0.51481563,5.523562,116,1.6400526,1.5117539,-1.5117539,0.16962907,0.24970259,19.440624,45.088024,0,8.6190128,10.324173,12.949531,0,31.135427,85.784325,0,0,0,13.566921,7.9044313,0.80944347,0.58936864,0.091440424,0.19055656,0.41063136,0.099116132,190.06741,138.39111,21.471352,44.745056,96.421364,23.273705,1.513,-1.511,1.513,-1.511,0.16920027,0.24950364,0.80944347,0.58936864,0.091440424,0.19055656,0.41063136,0.099116132,190.06741,138.39111,21.471352,44.745056,96.421364,23.273705,0.16920027,0.24950364,13.648394,5.0253062,2.1176472,9.6306753,3.4748602,1.4426587,1.6732625,41.292309,15.829691,7.6208963,2,0,0,2,15,13.566921,0,0,5.6825762,166.9191,19.649082,13.566921,2.5262699,43.395977,5.2587838,0,0,36.604515,21.625153,0,141.14548,17.643185,0,7.6044998,23.862217,25.385227,18.01075,15.499047,0,160.01389,22.901968,0,49.330002,0.73488069,234.81247,358.284,2.971,3.9135458,-138.78767,-928.96289,34.948429,-8.4763203,8.4763203,-1.1859,281.87531,158.17172,0.0804803,70.211136,3.6513269,-2.9140844,2.6349349,20.661337,0.44004178,27.078037,70.024017,4.1119757,-138.8255,-913.1983,142.08415,-7.93994,7.93994,-1.47032,0.7602722,2240.1499,2.9168656,4.2806678,-128.43431,-911.69971,18.51273,-8.6614599,8.6614599,-1.36833,450.84909,258.5863,192.26277,382.56924,68.279839,391.24109,290.50906,66.323532,100.73203,0.57355404,0.42644596,0.84855276,0.15144722,0.86778724,0.64435989,263.85873,1.0350066,0.22260664,2.5951982,1.6852678,1.2244458,254.39062
mol3112,ON=C1CC(=NO)C2(C)CCC1C2(C)C,209,6,0.33333334,0.5,4,2.3279989,7.5698776,304,31,0,33,49.352608,1.4955336,18,5,0.14705883,0,34,2,7,0.20588236,32,0,9.487525,7.6986704,5.3934722,4.5462589,1,210.27699,15,0,0,11,0,0,0,2,2,0,0,16,11.267585,7.8533711,6.9696922,4.7389817,0,0.59002918,5,84,2.3558414,1.0918057,-1.0918057,0.22587514,0.24360462,76.947487,13.399102,0,0,20.648346,0,0,17.402626,56.243034,21.770523,0,0,22.332287,0,0.81210113,0.51476222,0.0976303,0.18789889,0.48523775,0.09026859,185.76277,117.74847,22.332287,42.980633,110.99493,20.648346,1.095,-1.091,1.095,-1.091,0.22557078,0.24381302,0.81210113,0.51476222,0.0976303,0.18789889,0.48523775,0.09026859,185.76277,117.74847,22.332287,42.980633,110.99493,20.648346,0.22557078,0.24381302,11.484375,3.5,1.3254437,10.10025,3.0479052,1.1449467,2.0523071,35.166275,19.677727,5.6995506,4,0,0,2,9,21.770523,0,0,0,137.85938,13.399102,33.931049,2.493,0,5.513495,51.208206,0,4.4107962,38.799725,0,0,56.605217,99.978043,5.9356599,0,38.799725,55.618999,0,0,56.605217,5.513495,99.978043,65.18,0.72883046,228.74341,288.51291,1.605,1.865851,-117.29129,-753.19269,79.866531,-5.9495502,5.9495502,-1.84983,244.38887,150.59442,-0.71219939,55.936005,0.27521613,-3.7095242,3.0102859,23.056707,0.12564053,12.356893,56.480072,1.2787005,-117.72025,-733.30573,72.330788,-6.31814,6.31814,-2.6756001,0.10184231,1302.4653,2.4887838,1.2935729,-107.80297,-730.28314,90.08802,-6.11552,6.11552,-2.1716299,398.07083,283.94733,114.12351,300.1326,97.938232,310.9223,124.50875,169.82381,186.41356,0.71330851,0.28669146,0.75396782,0.24603218,0.78107285,0.31278041,229.95004,1.0151412,0.75208765,1.7486024,1.5861322,1.5164402,207.14062
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mol3114,Sc1oc([nH0][nH0]1)CC[nH0]1c2ccccc2[nH0]c1C,209,10,0.5,1,5,3.0768855,8.022357,631,24,14,30,53.167618,1.7722539,12,5,0.15625,15,32,0,5,0.15625,17,0,10.762358,7.2236147,6.1178408,3.1809037,1,260.32098,18,0,0,12,0,0,0,4,1,0,1,20,12.53517,8.1293917,8.7371836,4.1354284,0,0.53921634,5.321928,96,1.5234374,1.4671415,-1.4671415,0.18695171,0.28333148,51.751339,30.460646,18.971661,0,12.949531,14.925592,0,43.257484,50.872795,18.842079,0,5.6825762,0,2.503756,0.85587955,0.48421359,0.03271687,0.14412045,0.51578641,0.11140359,214.15601,121.15869,8.1863317,36.061455,129.05878,27.875124,1.47,-1.4680001,1.47,-1.4680001,0.18639456,0.28337875,0.85587955,0.48421359,0.03271687,0.14412045,0.51578641,0.11140359,214.15601,121.15869,8.1863317,36.061455,129.05878,27.875124,0.18639456,0.28337875,13.005,5.5510206,2.8049672,9.5942383,4.0153046,1.9994893,2.1402104,37.223515,21.934484,7.2203588,3,0,0,0,8,24.524654,0,0,0,160.13493,54.968544,0,2.2974899,0,52.010635,0,0,7.3479137,77.868011,0,74.861008,0,51.765594,6.993,9.5073462,52.010635,3.3851526,7.3479137,4.2882738,107.88072,0,79.433128,95.540001,0.80078584,250.21747,325.08194,2.6719999,3.3181615,-131.8569,-799.3772,101.65411,-8.9547997,8.9547997,-0.62096,17.451038,3.3494077,-2.8232865,14.736917,0.00217004,-3.3564091,-0.12064688,1.6582494,0.12979318,-2.1750574,17.560204,3.0323365,-133.67679,-798.80011,33.656441,-8.9296598,8.9296598,-0.70054001,0.26313037,3598.1233,3.7177777,3.3405168,-118.5276,-775.97137,61.584919,-8.9510403,8.9510403,-1.20507,479.19,251.06262,228.1274,431.12741,48.062611,369.06204,334.89102,22.935223,34.171032,0.52393126,0.47606876,0.89970028,0.10029969,0.77017891,0.69886893,270.97278,1.0768887,0.035133943,3.118885,1.9062705,0.5846054,241.73438
mol3115,O=C1C=C(NCc2c[nH0]ccc2)C(=O)c2ccccc12,209,11,0.45454547,0.83333331,6,3.2001963,8.3320665,840,31,12,32,48.98045,1.5306391,12,3,0.088235296,12,34,3,3,0.088235296,19,0,10.666969,8.9032593,6.2804704,4.7522707,1,264.284,20,0,0,16,0,0,0,2,2,0,0,22,13.949383,10.53517,9.7540197,6.6910715,0,0.49991596,5.4594316,104,1.5389471,1.4517438,-1.4517438,0.14085959,0.19783451,71.886909,45.088024,8.6190128,8.458519,8.458519,0,0,14.463444,61.274521,0,0,0,32.953308,0,0.83514547,0.4326843,0.13118237,0.16485453,0.5673157,0.033672146,209.79044,108.69127,32.953308,41.411827,142.51099,8.458519,1.45,-1.451,1.45,-1.451,0.14068966,0.19779463,0.83514547,0.4326843,0.13118237,0.16485453,0.5673157,0.033672146,209.79044,108.69127,32.953308,41.411827,142.51099,8.458519,0.14068966,0.19779463,14.917356,6.8400002,3.4425001,9.9141445,4.4380789,2.1945548,2.1999879,39.965515,17.014484,7.665978,3,0,0,1,13,32.816418,0,0,5.6825762,178.18359,23.61659,0,2.4007001,18.01075,28.160751,0,0,57.281158,2.7567475,0,157.931,0,18.439579,7.4467702,47.724434,16.78553,18.01075,12.313473,0,176.37057,11.375222,0,59.060001,0.74286926,251.20226,355.76114,1.931,2.3032017,-141.64977,-870.91937,21.64176,-9.0284796,9.0284796,-1.32977,57.073048,9.0035505,1.0680381,43.823833,0.0055535967,-2.0900247,1.0178248,2.5980146,0.26609081,0.62426955,42.755798,1.4324839,-141.87241,-865.95605,16.938761,-9.3043804,9.3043804,-1.23487,0.28467891,3962.1523,3.8719537,1.3369439,-129.68829,-850.87219,9.7640896,-9.11831,9.11831,-1.40766,494.28088,311.71384,182.56702,407.17819,87.102669,451.98508,264.90475,129.14684,187.08034,0.63064116,0.36935887,0.82377899,0.176221,0.91442966,0.53593969,280.06372,1.0269687,0.042109147,3.8873432,1.4080685,0.79770273,257.34375
mol3119,O=C(O)C#Cc1cccc(C#CC(=O)O)c1,209,10,0.5,1,5,3.1446953,7.6650391,511,17,6,22,31.578171,1.4353714,6,6,0.27272728,6,22,2,8,0.36363637,12,2,8.0203247,6.309401,4.1768289,3.3213673,0,214.17599,16,0,0,12,0,0,0,0,4,0,0,16,11.966255,7.9662552,7.5753875,5.2659864,0,0.54356444,5,72,2.2078264,1.4361238,-1.4361238,0.23462264,0.22359657,36.034069,17.061544,0,0,20.648346,0,29.416998,36.764713,43.871895,0,0,27.133842,0,15.535081,0.59051663,0.54447585,0.18841164,0.4094834,0.45552418,0.22107176,133.73222,123.30553,42.668922,92.734268,103.16096,50.065342,1.436,-1.436,1.436,-1.436,0.23467967,0.22353761,0.59051663,0.54447585,0.18841164,0.4094834,0.45552418,0.22107176,133.73222,123.30553,42.668922,92.734268,103.16096,50.065342,0.23467967,0.22353761,14.0625,7.3499999,6.3699999,8.7113533,4.3898091,3.700671,2.3900735,28.328758,8.4752417,5.6827002,4,0,0,4,10,0,0,0,0,130.88504,29.416998,54.267685,0.55881602,0,15.490929,47.724434,118.89275,6.37115,0,0,70.572739,0,0,5.5469599,47.724434,0,50.770454,74.493446,0,70.572739,15.490929,0,74.599998,0.78961724,226.46648,271.24026,2.789,5.6445231,-125.62337,-579.43182,-36.281731,-10.23278,10.23278,-1.2858,16.254688,0.39739746,-2.1119833,14.541544,0.00034150603,-9.7837753,0.0055191452,1.3083951,0.27405697,0.0014912279,16.653528,5.5577235,-125.93523,-578.42578,-55.627079,-9.9740496,9.9740496,-1.25402,0.67473245,3458.457,4.0184245,5.2830153,-116.44949,-566.10541,-46.505112,-10.21993,10.21993,-1.22612,453.42212,227.63147,225.79066,224.30392,229.11819,326.87878,324.23538,1.8407986,2.6433868,0.5020299,0.4979701,0.49469119,0.50530881,0.7209149,0.71508509,228.06926,1.0801626,0.038751014,3.4485345,1.6552616,0.67885357,198.28125
mol3120,O=C(c1ccccc1)C1CNc2cc3NCC(Cc3cc2C1)C(=O)c1ccccc1,209,16,0.5,1,8,3.7232251,9.5004292,2631,51,18,54,74.51339,1.3798777,24,4,0.068965517,18,58,2,4,0.068965517,38,0,16.727827,14.911331,10.508873,8.8935175,0,396.48999,30,0,0,26,0,0,0,2,2,0,0,34,20.501425,17.087212,14.686673,11.715476,0,0.38632196,6.0874629,164,1.1699655,1.8957734,-1.8957734,0.088480569,0.1538724,86.854691,51.184631,17.238026,16.917038,0,0,0,34.074608,134.80394,0,0,0,27.407623,0,0.9256199,0.5326907,0.074380107,0.074380107,0.4673093,0,341.07294,196.28618,27.407623,27.407623,172.19438,0,1.895,-1.896,1.895,-1.896,0.088654354,0.15400843,0.9256199,0.5326907,0.074380107,0.074380107,0.4673093,0,341.07294,196.28618,27.407623,27.407623,172.19438,0,0.088654354,0.15400843,21.82526,9.8680553,4.8595042,15.897132,7.1032004,3.4687252,3.7640171,65.567032,29.472967,11.847444,2,0,0,2,22,27.133842,0,0,11.365152,275.16919,30.316141,0,4.6207399,0,47.396725,0,36.879158,69.288322,37.736813,0,211.71822,0,5.513495,11.93544,47.724434,0,8.8215923,12.7423,41.534996,249.45502,48.254379,0,58.200001,0.70626372,368.48056,561.39087,3.6619999,3.7518039,-204.38013,-1630.4966,10.81599,-7.9334002,7.9334002,-0.42532,107.14331,16.103558,0.74482954,72.095795,0.094242916,-6.0995917,1.6117406,6.4520125,0.26764801,10.785958,71.350967,3.6280642,-204.705,-1616.3656,20.14637,-8.2192497,8.2192497,-0.47977999,0.84818083,10442.533,5.1320019,3.5796225,-189.12642,-1601.5618,3.19856,-7.9294901,7.9294901,-0.51521999,686.6673,429.20761,257.45969,636.16357,50.503681,813.34839,488.14355,171.74792,325.20486,0.62505907,0.37494093,0.92645103,0.073548988,1.1844869,0.71088803,422.66687,1.0051638,0.04141302,4.6828542,2.3206275,0.95296967,394.45312
mol3121,O=[N+]([O-])c1ccccc1N1C(=O)C2ON=C(C(=O)c3occc3)C2C1=O,209,11,0.45454547,0.83333331,6,3.2786348,9.1289053,1553,45,11,35,62.589211,1.7882631,9,4,0.10526316,11,38,5,4,0.10526316,22,0,12.895532,8.6961527,7.4357085,4.4820509,0,355.26199,26,0,0,16,0,0,0,3,7,0,0,29,18.421921,10.1459,12.502908,6.0580783,0,0.42228913,5.8579812,144,1.530561,2.5897324,-2.5897324,0.11383066,0.17747933,16.52029,52.390621,17.664488,13.363448,21.408051,19.649082,0,36.764713,24.509808,10.885262,0,5.9023595,74.631813,2.503756,0.58103406,0.5239737,0.28035009,0.41896591,0.47602627,0.13861583,172.09863,155.19771,83.037926,124.09506,140.99597,41.057133,2.5910001,-2.589,2.5910001,-2.589,0.11385565,0.17767479,0.58103406,0.5239737,0.28035009,0.41896591,0.47602627,0.13861583,172.09863,155.19771,83.037926,124.09506,140.99597,41.057133,0.11385565,0.17767479,19.322235,7.7879934,3.3378685,13.218843,5.2397819,2.2189963,2.6639943,43.075138,19.780863,8.387022,4,0,0,0,10,51.586025,0,0,0,131.60454,105.25191,0,1.3149,3.1243138,26.047543,65.411842,50.935009,33.721832,28.907207,0,125.76553,0,5.513495,8.4425898,99.398376,19.399862,58.470116,11.91747,5.513495,125.76553,18.961926,0,135,0.90018129,296.1937,394.65607,0.71600002,6.9767032,-217.92578,-1478.452,39.65004,-10.03414,10.03414,-1.27223,90.225082,37.656044,-4.926662,26.002569,0.8036145,-8.537343,-0.07762374,4.2748761,0.76388663,21.565603,30.929232,6.9977684,-218.55931,-1461.7012,-11.2155,-9.8208504,9.8208504,-1.26429,1.2964362,4554.0654,3.580348,6.9820352,-198.08838,-1442.8307,-18.06851,-10.03361,10.03361,-1.2810301,530.82892,242.80708,288.02182,343.27304,187.55586,629.11316,745.68848,45.214737,116.57534,0.4574112,0.54258883,0.64667362,0.35332638,1.1851524,1.4047624,313.83224,1.2329465,0.14875977,3.3853703,1.6380244,1.3057166,288.14062
mol3130,S1c2ccccc2C(=O)c2ccccc12,209.5,7,0.42857143,0.75,4,2.553652,7.5372267,326,25,12,23,31.936209,1.3885309,8,0,0,12,25,1,0,0,12,0,8.7517958,7.1188021,5.5835695,4.1547008,0,212.272,15,0,0,13,0,0,0,0,1,0,1,17,10.250712,8.5436058,7.3601732,5.9663267,0,0.61261392,5.0874629,82,1.7808517,0.81226826,-0.81226826,0.24039435,0.35281461,12.786282,34.123089,0,8.458519,0,0,0,49.019615,68.780235,0,0,0,13.566921,0,0.92734653,0.70349431,0.072653472,0.072653472,0.29650569,0,173.16774,131.36678,13.566921,13.566921,55.367889,0,0.81300002,-0.81300002,0.81300002,-0.81300002,0.2398524,0.35301352,0.92734653,0.70349431,0.072653472,0.072653472,0.29650569,0,173.16774,131.36678,13.566921,13.566921,55.367889,0,0.2398524,0.35301352,10.173011,4.1076388,1.7439446,7.2818041,2.8627274,1.188928,1.3897214,31.916344,11.983656,6.2979422,1,0,0,0,13,13.566921,0,0,0,159.01486,8.458519,0,3.1542001,0,5.6876111,0,0,30.233366,3.1014678,0,141.14548,0,32.21954,6.0440502,23.862217,0,3.1014678,6.37115,0,141.14548,5.6876111,32.21954,17.07,0.7637369,186.73466,277.93863,3.4760001,2.500309,-99.234474,-555.85193,24.740999,-8.28687,8.28687,-0.72762001,45.90815,5.3767362,0.31973404,36.90276,5.8121543e-05,-0.81816554,0.88146758,2.7458696,0.052341476,0.0012560113,36.583027,1.7390736,-100.81209,-554.70306,16.666759,-8.7449999,8.7449999,-0.77502,0.29704458,1606.8773,2.7513447,1.4839256,-92.886497,-540.45282,28.2269,-8.6775198,8.6775198,-0.88731998,393.02301,188.83688,204.18613,371.42706,21.595936,153.52438,166.00331,15.349239,12.478931,0.48047286,0.51952714,0.94505173,0.054948278,0.39062443,0.42237556,211.96925,1.0083432,2.6259233e-06,2.9893715,1.5259353,0.0048441873,210.51562
mol3132,[S+]([O-])(Cc1c(C)cc(C)cc1C)Cc1c(C)cc(C)cc1C,209.5,12,0.5,1,6,3.2979724,8.6172886,1105,34,12,48,59.428204,1.2380877,26,10,0.20408164,12,49,0,10,0.20408164,37,0,15.356607,13.723615,9.248559,7.0165076,0,314.49298,22,0,0,20,0,0,0,0,1,0,1,23,16.438793,14.861443,10.273765,8.8799181,0,0.4530769,5.523562,112,1.8845677,1.3870677,-1.3870677,0.09604004,0.44514653,81.194031,34.123089,21.35475,0,0,0,0,138.87401,49.019615,0,0,0,0,16.008261,0.95299619,0.59870112,0.047003802,0.047003802,0.40129888,0,324.56549,203.90189,16.008261,16.008261,136.67186,0,1.388,-1.383,1.388,-1.383,0.095821328,0.44613159,0.95299619,0.59870112,0.047003802,0.047003802,0.40129888,0,324.56549,203.90189,16.008261,16.008261,136.67186,0,0.095821328,0.44613159,18.340265,7.7134986,4.75,15.738789,6.5683641,4.0221882,4.6990042,56.238617,32.80138,9.6862202,1,0,0,0,20,16.008261,0,0,0,292.92212,13.136708,0,5.5188198,0,24.085844,19.549404,0,25.4846,0,0,70.572739,0,234.42322,9.7266397,24.085844,0,0,25.4846,0,105.03986,0,219.50549,36.279999,0.66911429,340.57376,470.01385,4.3610001,3.1373842,-148.91431,-1135.101,-16.11684,-8.8831596,8.8831596,-0.079960003,54.626019,2.8210278,-2.259537,43.888908,0.03328748,-11.632754,0.50247437,6.6941471,0.13832724,0.6861738,46.148445,3.6743083,-150.67188,-1128.351,29.59359,-9.1624498,9.1624498,-0.45115,1.6014402,5130.7759,4.0391135,3.7599719,-140.97089,-1114.6964,-23.49902,-8.9026299,8.9026299,-0.38657001,588.83313,362.74063,226.0925,571.74854,17.0846,503.48401,312.68594,136.64813,190.79808,0.61603296,0.38396701,0.97098565,0.029014332,0.85505378,0.53102636,381.6785,0.94005662,0.065226443,4.0948877,1.8789672,1.0458125,334.54688
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mol3150,O=C1N(N=C(C)C1Cc1ccc(O)cc1)c1ccccc1,210,12,0.5,1,6,3.2741508,8.4757586,961,31,12,37,55.262905,1.493592,16,5,0.12820514,12,39,2,5,0.12820514,25,0,11.730498,9.9806099,6.8697543,5.5712028,1,280.327,21,0,0,17,0,0,0,2,2,0,0,23,14.819627,11.53517,10.147867,7.5100031,0,0.48250595,5.523562,110,1.5589014,1.5121529,-1.5121529,0.16985755,0.23796029,32.291866,53.546543,0,0,10.324173,12.949531,0,78.677147,61.274521,0,9.4210396,0,13.566921,7.7675405,0.84058225,0.61006218,0.076243713,0.15941776,0.38993779,0.08317405,235.21112,170.70717,21.334461,44.608166,109.11211,23.273705,1.511,-1.513,1.511,-1.513,0.17008604,0.23793787,0.84058225,0.61006218,0.076243713,0.15941776,0.38993779,0.08317405,235.21112,170.70717,21.334461,44.608166,109.11211,23.273705,0.17008604,0.23793787,15.879017,7.0507812,3.6734693,11.334827,4.9405928,2.5375032,2.6667032,44.392689,20.429312,8.169179,3,0,0,1,13,22.987961,0,0,0,191.91048,34.807152,13.566921,2.9735701,28.387018,8.0155315,23.862217,0,7.5963712,35.531414,0,158.78867,0,41.326191,8.2337799,23.862217,42.048233,7.4125876,8.4290028,2.7567475,177.65706,8.0155315,33.326015,52.900002,0.72186452,279.81927,388.3374,3.0550001,3.1292717,-149.57335,-988.7746,24.55858,-8.6315603,8.6315603,0.0092799999,58.901276,12.514426,-1.7984209,36.774979,0.01258556,-3.9724662,0.022331253,4.0915732,0.26778501,5.4853826,38.573399,2.8043602,-149.92197,-980.33575,-7.3821201,-8.8228302,8.8228302,-0.14483,0.31681538,4485.2495,4.0000076,3.0746391,-137.50941,-968.29083,0.79591,-8.6795502,8.6795502,-0.13892999,512.11139,295.59418,216.51723,431.43219,80.679237,446.64282,327.59058,79.076958,119.05225,0.57720679,0.42279321,0.84245765,0.15754236,0.87215948,0.63968611,307.04407,1.0022305,0.054465409,3.9220161,1.3767366,0.91531324,279.70312
mol3152,O=C1NC(C)=C(C(=O)OC(C)(C)C)C(N1)c1ccc2OCOc2c1,210.2,10,0.5,1,5,3.1597867,8.9082727,1264,37,6,44,70.679924,1.6063619,20,8,0.17391305,6,46,3,8,0.17391305,37,0,14.05775,11.016508,7.6561546,4.8153839,0,332.35599,24,0,0,17,0,0,0,2,5,0,0,26,17.482763,11.947229,11.243002,5.8770099,0,0.43739632,5.7004399,130,1.7399594,2.3359218,-2.3359218,0.13741866,0.13998608,57.884182,30.946815,16.917038,38.439301,0,14.708499,17.440542,101.70906,12.254904,0,0,13.566921,13.566921,7.7850504,0.79377621,0.45779228,0.10737032,0.20622376,0.54220772,0.098853447,258.15131,148.88286,34.918892,67.067932,176.33638,32.14904,2.3380001,-2.3380001,2.3380001,-2.3380001,0.13729684,0.13986313,0.79377621,0.45779228,0.10737032,0.20622376,0.54220772,0.098853447,258.15131,148.88286,34.918892,67.067932,176.33638,32.14904,0.13729684,0.13986313,18.781065,7.3188691,4.4114585,15.091333,5.8214021,3.4832001,3.6605299,49.465858,30.848141,8.65236,2,0,0,2,12,27.133842,0,0,11.365152,204.48436,63.276901,0,2.4804001,58.021278,12.57542,34.862103,22.984112,3.185575,5.9423227,0,52.929554,3.9819686,167.65314,8.5629396,58.724319,21.999775,36.0215,23.596722,0,52.929554,35.559532,133.30406,85.889999,0.77146214,325.21924,430.81308,2.2980001,3.5409956,-193.71452,-1427.066,-142.5042,-9.0691404,9.0691404,-0.16011,55.37125,14.899657,-7.3009953,28.662321,0.18117444,-4.8266153,0.35087293,3.9942138,0.79867595,7.2830091,35.963318,3.3905108,-194.34242,-1413.3291,-153.70023,-9.0599298,9.0599298,-0.34821999,0.50014949,3980.4189,3.4606895,3.5960803,-178.45381,-1401.6466,-162.20709,-9.1111403,9.1111403,-0.27801999,536.60034,356.85818,179.74216,431.31015,105.29017,834.33441,420.23715,177.11603,414.09729,0.66503531,0.33496466,0.80378288,0.19621712,1.5548526,0.78314739,346.51093,1.0588801,0.18970054,2.69205,2.3540604,1.1725123,313.875
mol3153,Brc1cc(Br)c2[nH0]c(O)cc(c3ccccc3)c2c1,210.5,8,0.5,1,4,2.8224833,8.2348747,640,31,16,28,45.473255,1.6240448,9,2,0.06666667,17,30,0,2,0.06666667,13,0,12.941152,8.1188021,7.2775159,4.6427345,0,379.05099,19,0,2,15,0,0,0,1,1,0,0,21,13.405413,9.6983061,9.1478672,6.5993195,0,0.51875818,5.3923173,102,1.7764391,1.052774,-1.052774,0.20794128,0.32700351,6.7129555,40.822639,0,12.949531,10.324173,0,0,84.806641,104.89937,0,0,5.6825762,0,7.7675405,0.9132216,0.7415393,0.049094211,0.086778432,0.2584607,0.037684217,250.19113,203.15613,13.450116,23.774288,70.809296,10.324173,1.053,-1.052,1.053,-1.052,0.20797721,0.32699621,0.9132216,0.7415393,0.049094211,0.086778432,0.2584607,0.037684217,250.19113,203.15613,13.450116,23.774288,70.809296,10.324173,0.20797721,0.32699621,13.959184,5.7800002,2.8800001,12.715369,5.2361989,2.597919,3.5042214,40.403137,13.738863,8.3004541,2,0,0,1,15,5.6825762,0,0,0,224.84769,19.649082,13.566921,5.2789998,25.385227,16.78553,0,0,0,0,0,158.34393,0,96.722786,8.5691795,0,42.170757,0,4.8146005,17.19846,141.14548,0,91.908188,33.119999,1.0154526,273.96542,373.28281,5.868,4.9892883,-142.09875,-831.68201,69.043289,-9.1319599,9.1319599,-1.0381401,58.621929,2.8266165,-1.3525716,42.299301,0.00028968716,-3.3989031,-0.011062931,5.5171609,0.066783987,7.9896212,43.651875,4.9135823,-141.73181,-828.61163,30.736589,-9.0974598,9.0974598,-1.0403301,0.68630815,4811.9429,3.562964,4.3471723,-133.45029,-819.32892,46.361328,-9.1761799,9.1761799,-1.05258,512.23022,194.47235,317.75787,456.22461,56.005608,204.77939,334.28128,123.28552,129.50189,0.3796581,0.6203419,0.89066321,0.10933679,0.39977998,0.65259969,293.4071,1.3887036,0.11578056,2.7414825,1.8924725,0.93283176,272.95312
mol3155,N#CC(=Cc1ccccc1C)c1[nH0]c2ccccc2[nH]1,210.5,10,0.5,1,5,3.1339345,8.3483877,825,29,15,33,44.117535,1.336895,13,4,0.11428571,16,35,1,5,0.14285715,17,1,11.09058,9.6961527,6.4028711,5.2320509,0,259.31198,20,0,0,17,0,0,0,3,0,0,0,22,13.949383,11.53517,9.7751884,7.4350882,0,0.49991596,5.4594316,104,1.5693735,1.3167183,-1.3167183,0.12713809,0.25618544,12.796158,53.996117,31.490068,8.6190128,0,0,0,59.92947,73.529427,0,17.742489,5.6825762,0,0.13689101,0.9779501,0.59495127,0.022049934,0.022049934,0.40504873,0,258.10275,157.02084,5.8194671,5.8194671,106.90136,0,1.317,-1.3150001,1.317,-1.3150001,0.12680334,0.25627378,0.9779501,0.59495127,0.022049934,0.022049934,0.40504873,0,258.10275,157.02084,5.8194671,5.8194671,106.90136,0,0.12680334,0.25627378,14.917356,6.8400002,3.4425001,9.3772812,4.1828837,2.0629311,1.9612041,41.888309,16.85169,8.0336781,3,0,0,2,14,17.742489,0,0,0,198.61003,24.589664,11.365152,3.935504,0,16.78553,16.78553,47.661102,8.69907,0,0,148.61932,17.643185,33.326015,8.0756702,0,47.844887,16.78553,25.300816,7.4738488,141.14548,17.643185,33.326015,52.470001,0.69533342,263.92221,372.93188,3.628,5.3861237,-128.93468,-832.99445,137.93961,-9.0083504,9.0083504,-0.77109998,49.920155,3.2756939,0.22504924,34.943165,0.040449221,-3.0208108,-0.19804291,3.6610451,0.16481754,8.1978464,34.718117,5.2742715,-129.06134,-828.50378,110.82045,-8.9215403,8.9215403,-0.7529,0.69009817,3627.5793,3.7402201,5.7945571,-117.02292,-812.34265,118.33826,-9.0898705,9.0898705,-0.91114998,506.50031,277.36621,229.13412,489.8421,16.65822,365.29129,301.31137,48.232082,63.979923,0.54761308,0.45238692,0.96711111,0.032888867,0.72120643,0.59488881,295.53366,0.97876668,0.047458265,3.8286297,1.4731528,0.83406383,264.9375
mol3158,O=C(Nc1ccccc1C#CC#Cc1ccccc1NC(=O)c1ccccc1)c1ccccc1,210.5,19,0.47368422,0.89999998,10,4.0173669,9.8610754,4161,49,24,54,73.118645,1.354049,20,9,0.15789473,24,57,2,11,0.19298245,29,2,18.208801,16.392305,10.634316,9.2260675,0,440.50198,34,0,0,30,0,0,0,2,2,0,0,37,23.589365,20.175152,16.70351,13.915816,0,0.34317648,6.2094536,170,1.1759143,2.2643063,-2.2643063,0.11321276,0.14179946,8.8341589,90.176048,0,17.238026,0,25.899061,0,129.65622,154.16603,0,0,0,27.133842,0.27378201,0.8824231,0.68647009,0.060452148,0.1175769,0.31352991,0.05712476,400.0705,311.22986,27.407623,53.306686,142.14729,25.899061,2.2679999,-2.26,2.2679999,-2.26,0.11287478,0.14203539,0.8824231,0.68647009,0.060452148,0.1175769,0.31352991,0.05712476,400.0705,311.22986,27.407623,53.306686,142.14729,25.899061,0.11287478,0.14203539,27.046019,14.666667,8.5310402,17.321302,9.2541599,5.3265424,4.7145324,69.939857,25.10014,13.555455,2,0,0,2,26,27.133842,0,0,11.365152,356.62103,39.298164,0,5.5944161,0,46.53907,0,68.122292,60.466732,0,0,317.57733,0,5.513495,13.54304,47.724434,0,0,80.864594,41.534996,317.57733,10.517568,0,58.200001,0.69733697,453.37717,631.69171,7.2600002,1.1664227,-224.00304,-1751.8076,179.53954,-8.5327997,8.5327997,-0.78771001,98.557304,9.0624113,-0.91947836,73.76918,0.050762545,-8.3721294,2.1527188,6.5947332,0.54878181,6.9275017,74.68866,0.37668288,-224.22652,-1743.024,131.19557,-8.4818897,8.4818897,-0.66838002,0.08804889,13082.265,5.4496365,0.78571939,-206.79889,-1722.2513,134.57352,-8.5457296,8.5457296,-0.80906999,804.82495,399.37537,405.44958,737.4646,67.360321,905.78333,916.31604,6.0742207,10.532736,0.49622637,0.50377363,0.91630435,0.08369562,1.1254414,1.1385283,476.98459,0.97950548,0.056635074,4.7799215,3.0314093,1.1375318,449.71875
mol3160,Cl.Cl.N1c2ccccc2CCC1CCc1ccc(N(C)C)cc1,210.5,13,1,0,0,3.4767766,8.4348459,1076,30,12,49,68.19873,1.3918108,26,6,0.12244898,12,49,0,6,0.12244898,37,0,15.421283,12.02458,7.82903,6.1723208,0,353.33701,23,0,0,19,2,0,0,2,0,0,0,23,14.656489,13.372033,10.220346,7.9158163,0,0.42622864,5.523562,108,6.1583705e-08,1.4899993,-1.4899993,0.097583711,0.1911229,80.525856,34.123089,24.565741,0,0,0,0,122.46442,61.274521,72.15892,0,0,0.13689101,0,0.99965364,0.64778018,0.00034634079,0.00034634079,0.35221982,0,395.11255,256.03476,0.13689101,0.13689101,139.21468,0,1.483,-1.487,1.483,-1.487,0.097774781,0.19166106,0.99965364,0.64778018,0.00034634079,0.00034634079,0.35221982,0,395.11255,256.03476,0.13689101,0.13689101,139.21468,0,0.097774781,0.19166106,21.043478,10.095734,5.7856674,19.262989,9.2026844,5.2570934,7.7074442,57.336617,31.903381,10.398991,0,0,0,1,19,0,0,0,5.6825762,350.95486,13.399102,0,5.7160401,3.1243138,18.01075,3.9819686,0,6.37115,103.53119,0,141.14548,37.736813,110.51648,10.51937,0,0,3.1243138,10.353119,23.524246,216.61909,0,170.79736,15.27,0.71737719,395.24945,492.54004,6.4429998,1.0922843,-171.42287,-1116.6984,-5.5695901,-7.9737601,7.9737601,0.72227001,77.307327,15.46542,-0.79021597,49.697842,0.038792603,-0.1440562,0.77619284,9.5146055,6.1535368,1.8144734,50.488056,1.0387045,-170.04485,-1105.9182,22.123989,-8.1525402,8.1525402,0.36996001,0.3355346,27068.83,8.7526627,1.1619526,-156.58212,-1091.821,-3.0583701,-7.9141202,7.9141202,0.54247999,838.61365,435.92294,402.69067,837.67218,0.94146067,646.47375,598.80103,33.232265,47.672688,0.51981384,0.48018619,0.99887735,0.0011226393,0.77088386,0.71403688,429.02969,1.0482347,0.044595357,6.405951,1.6249782,1.3527839,337.07812
mol3161,Clc1ccc(N=NC2SC(=S)NC2=O)c(c1)C(=O)O,210.5,10,0.5,1,5,3.1170788,8.1932507,741,26,6,25,55.857574,2.234303,6,4,0.15384616,6,26,4,5,0.1923077,16,0,11.550921,5.309401,6.5891681,2.2767091,0,315.76099,19,0,0,10,1,0,0,3,3,0,2,20,13.991199,6.1627722,8.9692345,3.1329932,0,0.5023343,5.321928,96,1.8449244,1.767411,-1.767411,0.1660046,0.18570475,15.171421,25.969635,31.384512,13.741035,10.324173,27.65803,0,36.764713,49.342564,0,18.842079,0,27.133842,7.9044313,0.72365481,0.5297817,0.13260198,0.27634522,0.4702183,0.14374325,191.21596,139.98763,35.038273,73.020477,124.2488,37.982204,1.768,-1.766,1.768,-1.766,0.16572398,0.18573046,0.72365481,0.5297817,0.13260198,0.27634522,0.4702183,0.14374325,191.21596,139.98763,35.038273,73.020477,124.2488,37.982204,0.16572398,0.18573046,15.39,6.6352043,3.9861591,14.05913,6.0293164,3.6072111,4.4614182,35.286758,14.295242,7.4317808,6,0,0,3,8,63.79351,0,0,5.6825762,112.17195,45.009254,27.133842,2.1661999,18.01075,13.004248,26.209345,25.385227,27.047791,33.326015,0,56.430161,0,119.31696,7.5388999,47.724434,33.326015,43.395977,5.5327024,6.2573543,52.929554,13.004248,116.56021,123.21,0.99689865,264.23642,316.74332,2.29,3.9068906,-160.67902,-895.35236,-11.69644,-9.5051403,9.5051403,-1.65118,44.088173,7.8270111,-4.1339874,23.415316,0.14712209,-4.5599799,0.065780632,2.3478289,7.827683,10.285113,27.549303,3.6009011,-163.12581,-895.04596,-39.948399,-9.7904501,9.7904501,-1.79656,1.014716,4705.4419,3.8602991,3.2849808,-144.45718,-873.06512,-10.04383,-9.7766104,9.7766104,-2.26898,471.43649,227.90942,243.52707,367.6572,103.7793,402.94385,430.06882,15.617653,27.124956,0.48343611,0.51656389,0.7798658,0.22013421,0.85471505,0.91225183,269.28476,1.3317981,0.067381062,3.0329509,1.4969805,0.78728926,237.09375
mol3162,S=C1Sc2ccccc2N1CSc1sc2ccccc2[nH0]1,211,11,0.45454547,0.83333331,6,3.2636013,8.4647636,975,31,15,31,51.757446,1.669595,10,3,0.088235296,16,34,1,3,0.088235296,17,0,14.119315,8.3259087,9.4056158,3.6547005,0,346.52301,21,0,0,15,0,0,0,2,0,0,4,24,14.23384,9.828063,10.309663,5.2996597,0,0.49641782,5.5849624,116,1.305846,1.1579927,-1.1579927,0.16523969,0.21833649,21.535828,75.17347,31.384512,19.760618,0,0,0,40.949314,81.035141,19.760618,0,0,5.6825762,0,0.98075545,0.49927732,0.019244568,0.019244568,0.50072265,0,289.59949,147.42764,5.6825762,5.6825762,147.85443,0,1.158,-1.158,1.158,-1.158,0.16493955,0.21848014,0.98075545,0.49927732,0.019244568,0.019244568,0.50072265,0,289.59949,147.42764,5.6825762,5.6825762,147.85443,0,0.16493955,0.21848014,14.583333,6.2456746,2.933454,13.309151,5.6726165,2.6544909,3.595129,46.867931,22.21207,9.5889177,2,0,0,0,14,37.067089,0,0,0,216.39458,34.70245,0,4.5591002,3.1243138,16.78553,0,16.804737,0,1.5507339,0,144.0354,0,143.66554,9.7722998,0,16.78553,4.6750479,0,5.6466751,141.14548,16.804737,140.9088,48.220001,0.86979508,295.28207,398.39615,5.3509998,4.6527472,-140.83105,-920.10376,123.66332,-8.48841,8.48841,-0.99655002,46.087059,12.337242,-0.046058975,31.575342,0.0030616822,-1.289355,-1.0526065,3.9128137,0.33697352,-0.68879426,31.621403,4.7878656,-146.85692,-927.94141,97.105087,-8.7217398,8.7217398,-0.91964,0.52854359,5602.9512,4.0210772,6.2041187,-129.97743,-887.08252,136.8129,-8.8069897,8.8069897,-1.61595,551.47186,326.50507,224.96681,547.65094,3.8209522,378.0929,260.51157,101.53827,117.58132,0.59206116,0.40793884,0.99307138,0.0069286437,0.68560684,0.47239318,321.37558,1.1329488,0.058624703,4.0871983,1.4842625,0.98961443,305.85938
mol3163,FC(F)(F)c1[nH0][nH0](c2OC(N)=C(C#N)C(c21)c1ccc(OC)cc1)c1ccccc1,211,13,0.46153846,0.85714287,7,3.3034954,9.5721207,2179,54,17,45,81.536476,1.8119217,15,7,0.14583333,17,48,1,7,0.14583333,29,1,15.642883,11.773502,8.8187456,5.8480763,0,412.371,30,0,0,21,0,3,0,4,2,0,0,33,21.465891,13.76722,14.345885,8.1464128,0,0.37824166,6.044394,164,1.6479796,2.4216409,-2.4216409,0.18017566,0.14366795,31.471582,88.850746,30.187557,19.649082,0,0,9.0455017,51.228157,61.274521,0,62.889435,0,9.1548758,2.503756,0.94347078,0.51071149,0.031831987,0.056529254,0.48928851,0.024697265,345.55109,187.05074,11.658631,20.704134,179.20447,9.0455017,2.421,-2.4200001,2.421,-2.4200001,0.18009087,0.14380166,0.94347078,0.51071149,0.031831987,0.056529254,0.48928851,0.024697265,345.55109,187.05074,11.658631,20.704134,179.20447,9.0455017,0.18009087,0.14380166,23.168043,9.469388,4.5778546,16.369055,6.6038213,3.1631351,3.603277,54.636894,25.819105,10.434938,2,0,0,1,19,27.163528,0,0,17.742489,251.83995,52.764194,0,4.4293842,54.896965,18.439579,0,47.661102,9.1278973,43.384045,12.170312,161.54541,0,54.93837,10.09744,0,116.37905,7.7595162,48.198643,35.653934,158.78867,0,35.383869,86.089996,0.82959449,366.25522,497.07538,3.6217599,7.5387664,-252.15068,-1856.8243,-28.508989,-8.9172697,8.9172697,-0.80549997,78.590157,19.85647,-2.0337775,52.745518,0.0149535,-7.9209909,1.1372155,6.4223976,0.4897863,-1.5863972,54.779293,7.0457206,-251.72195,-1842.3619,-68.473778,-8.8575602,8.8575602,-1.0099,0.54469514,6446.603,3.9538612,7.5573597,-228.66408,-1807.7804,-60.315491,-9.0838203,9.0838203,-1.0676,616.2486,342.00406,274.24454,589.68762,26.560987,827.99182,663.67175,67.759537,164.32007,0.55497742,0.44502255,0.95689893,0.043101091,1.3436004,1.0769546,389.00992,1.1720288,0.18894617,3.6367936,1.9819243,1.5808392,351.84375
mol3164,Clc1ccc(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C(F)(F)F)c(Cl)c1,211,12,0.5,1,6,3.3775032,8.9944696,1501,41,11,34,68.876778,2.0257876,9,5,0.1388889,11,36,3,6,0.16666667,22,0,14.0245,7.809401,7.5201468,3.5653841,0,389.168,25,0,0,14,2,3,0,6,0,0,0,27,18.353006,8.9472294,11.663722,4.815515,0,0.42433795,5.7548876,136,1.645179,1.9480574,-1.9480574,0.22298802,0.14550067,24.015455,21.581291,30.637129,29.080677,0,0,9.0455017,67.767296,59.163895,18.842079,45.146946,5.6825762,6.6511192,0,0.93268812,0.63994008,0.038832348,0.067311898,0.36005992,0.028479548,296.23477,203.25391,12.333695,21.379198,114.36005,9.0455017,1.9450001,-1.9450001,1.9450001,-1.9450001,0.22313625,0.14550129,0.93268812,0.63994008,0.038832348,0.067311898,0.36005992,0.028479548,296.23477,203.25391,12.333695,21.379198,114.36005,9.0455017,0.22313625,0.14550129,19.753086,7.5526471,4.2958579,15.94755,6.0397577,3.4108622,3.8527737,43.272137,18.247864,8.6121645,4,0,0,1,13,33.945694,0,0,17.742489,205.61722,49.179329,0,5.7493,32.897186,28.955841,0,0,0,50.111546,0,80.330696,0,166.67297,9.1054401,0,113.43147,7.7595162,0,19.927296,103.46992,2.7567475,111.62331,80.919998,0.97120613,317.61395,400.70587,4.1837602,1.3500818,-232.31291,-1400.3394,20.27787,-8.80583,8.80583,-1.18337,54.222591,9.991044,3.5518939,33.837605,0.024526602,-2.8406413,-0.81612909,3.5106049,1.1603358,7.6749411,30.285709,1.3794861,-230.07469,-1398.8412,-31.387251,-9.22929,9.22929,-1.51465,0.34463033,7549.4404,4.4044209,1.7301875,-204.80774,-1352.8274,-23.88793,-8.7707396,8.7707396,-1.49974,564.20062,223.79921,340.40143,545.2981,18.902512,435.28946,662.08075,116.60221,226.79129,0.39666602,0.60333401,0.96649683,0.033503175,0.77151537,1.1734846,341.31497,1.3178176,0.01496789,3.7291124,2.1059182,0.45623204,295.3125
mol3166,S1C(N)=C(C#N)C(c2ccc(N(C)C)cc2)C(=C1N)c1sc2ccccc2[nH0]1,211,12,0.5,1,6,3.3344007,9.3548269,1901,49,15,47,74.506744,1.5852499,19,8,0.16,16,50,2,8,0.16,31,1,17.141983,12.196153,10.330438,5.5147429,0,405.54999,28,0,0,21,0,0,0,5,0,0,2,31,19.836134,14.137464,13.490402,7.6910715,0,0.39893496,5.9541965,152,1.5396314,1.9076536,-1.9076536,0.097332805,0.1553527,47.441406,80.681908,34.476051,19.760618,0,0,0,89.635231,81.035141,0,17.742489,0,18.984816,0,0.95129073,0.53211957,0.048709281,0.048709281,0.46788046,0,370.77286,207.39767,18.984816,18.984816,182.35999,0,1.903,-1.906,1.903,-1.906,0.097740412,0.15529905,0.95129073,0.53211957,0.048709281,0.048709281,0.46788046,0,370.77286,207.39767,18.984816,18.984816,182.35999,0,0.097740412,0.15529905,21.240376,9.0133333,4.2579994,16.889446,7.102344,3.3336375,4.2840948,60.929066,27.970934,11.614346,2,0,0,2,18,23.425066,0,0,35.484978,267.10638,39.425941,0,3.986084,68.918686,16.78553,0,47.661102,4.115149,71.223763,4.4107962,147.22098,0,66.253975,11.86558,0,47.844887,3.1243138,30.557079,74.626625,141.14548,0,129.29161,91.959999,0.77016562,389.75766,526.57507,3.957,4.2642217,-189.54431,-1522.7068,160.60626,-7.98141,7.98141,-0.65750003,99.312256,32.983562,-0.8350091,59.689697,0.048616409,-4.9684615,-3.2086163,9.3173246,3.671726,0.48167086,60.524708,4.8423867,-192.70399,-1517.709,150.3849,-8.3842602,8.3842602,-0.91697001,0.46433294,6611.5303,4.0376511,4.5912523,-171.76395,-1485.3264,161.9117,-8.39639,8.39639,-1.14987,648.10773,389.00345,259.10431,622.62939,25.478378,740.27356,493.85281,129.89914,246.42075,0.60021418,0.39978585,0.96068805,0.039311949,1.1422075,0.7619918,405.28836,1.0740824,0.17746995,3.5036883,2.626039,1.4760052,377.57812
mol3168,O=C1Nc2ccccc2C1=C(C#N)C#N,211,7,0.42857143,0.75,4,2.5761387,7.5432801,338,23,6,20,32.020287,1.6010143,5,2,0.095238097,6,21,2,3,0.14285715,11,2,7.6120768,5.809401,4.2286882,3.0773504,0,195.181,15,0,0,11,0,0,0,3,1,0,0,16,10.836499,7.1293921,7.2743869,4.4663267,0,0.59002918,5,76,2.1050668,1.1793272,-1.1793272,0.21953484,0.27264202,8.9080906,19.270084,42.807552,8.6190128,0,12.949531,0,12.254904,36.764713,0,35.484978,0,13.566921,0.13689101,0.8602801,0.5148198,0.071836963,0.1397199,0.48518017,0.06788294,164.10933,98.208405,13.703812,26.653343,92.554268,12.949531,1.1799999,-1.1799999,1.1799999,-1.1799999,0.21949153,0.27288136,0.8602801,0.5148198,0.071836963,0.1397199,0.48518017,0.06788294,164.10933,98.208405,13.703812,26.653343,92.554268,12.949531,0.21949153,0.27288136,11.484375,4.8884296,2.0978148,6.7910275,2.7676301,1.1455287,1.2530035,26.795965,8.4040346,5.4566441,3,0,0,1,9,49.051899,0,0,5.6825762,110.45861,19.649082,0,1.439468,0,23.269535,23.862217,95.322205,3.185575,3.185575,0,73.758316,0,2.7567475,5.3217702,23.862217,62.118713,0,39.574642,23.953074,70.572739,5.2587838,0,76.68,0.77858806,190.76268,250.68584,0.47499999,5.8013759,-104.73887,-538.87598,92.951538,-9.3641996,9.3641996,-1.89608,40.884655,21.873919,-3.5707977,16.238358,0.00014267609,-4.9061379,-0.95379758,2.1018112,0.21153726,1.6242214,19.809156,5.6201978,-104.82787,-536.94153,76.208023,-9.2536001,9.2536001,-1.89256,0.79676527,1458.3717,2.7334766,5.7456689,-93.554535,-521.8371,86.45002,-9.2702103,9.2702103,-2.04375,373.1781,182.67136,190.50674,327.28769,45.890415,215.5522,224.79796,7.8353791,9.2457476,0.48950183,0.51049817,0.87702811,0.12297189,0.57761216,0.60238785,200.24577,1.0538753,9.0343938e-06,2.3818865,1.6996753,0.0071593001,185.20312
mol3169,s1c2ccccc2[nH0]c1C(=Cc1ccc(N(C)C)cc1)C(=O)N,211,12,0.5,1,6,3.3843153,8.7417135,1255,34,15,40,63.576717,1.5894179,17,7,0.16666667,16,42,2,8,0.19047619,24,0,13.800923,10.696153,8.0088596,4.7260675,0,323.41998,23,0,0,18,0,0,0,3,1,0,1,25,16.396976,12.405413,11.041714,6.7659864,0,0.45137304,5.643856,120,1.5410599,1.7164211,-1.7164211,0.14603844,0.21313377,40.96748,47.296566,0,36.998642,0,12.949531,0,101.89014,61.274521,0,0,0,19.249496,6.6511192,0.88129294,0.57769102,0.07913962,0.11870705,0.42230898,0.039567437,288.42734,189.06528,25.900616,38.850147,138.21222,12.949531,1.7130001,-1.716,1.7130001,-1.716,0.14652656,0.21328671,0.88129294,0.57769102,0.07913962,0.11870705,0.42230898,0.039567437,288.42734,189.06528,25.900616,38.850147,138.21222,12.949531,0.14652656,0.21328671,17.811199,7.9200001,4.3456788,13.301598,5.8300519,3.1640465,3.371696,50.017483,24.462519,9.5146847,2,0,0,1,15,19.249496,0,0,17.742489,238.43767,35.024246,0,3.3882,36.0215,22.044313,23.862217,0,4.115149,65.794373,0,147.22098,17.643185,34.034435,9.7454395,23.862217,16.78553,3.1243138,4.115149,41.729439,141.14548,22.901968,97.07206,59.220001,0.74143362,327.2775,436.20895,3.408,5.1139026,-159.24986,-1100.0785,70.12368,-8.2329397,8.2329397,-0.73702002,77.703804,15.381876,-2.5010872,42.485828,0.059552871,-5.2998815,0.23159526,4.3430638,0.34025249,15.201892,44.986916,4.1652937,-160.98686,-1095.8882,57.667568,-8.4545202,8.4545202,-0.84448999,0.473142,6130.6782,4.3538237,3.7678854,-145.67461,-1073.0134,60.799141,-8.4956503,8.4956503,-1.04362,584.90515,362.49213,222.41306,539.18921,45.715996,620.94904,381.6608,140.07907,239.28821,0.61974514,0.38025489,0.92184031,0.078159668,1.0616233,0.65251738,345.43866,1.0588746,0.047530998,4.6824517,1.37298,1.0208496,305.4375
mol3170,FC(F)(F)C1=NN(c2ccccc2)C(=O)C1C(O)c1ccc(O)cc1,211,12,0.5,1,6,3.2430942,9.0235806,1412,41,12,38,70.318886,1.850497,13,6,0.15000001,12,40,2,6,0.15000001,26,0,12.681849,9.350853,7.3051066,5.1814094,1,350.29599,25,0,0,17,0,3,0,2,3,0,0,27,18.189871,10.905413,11.786713,7.0714984,0,0.42433795,5.7548876,134,1.7625498,2.3142002,-2.3142002,0.18705472,0.16681275,4.2653861,62.716858,0,6.6995511,20.648346,12.949531,9.0455017,51.228157,61.274521,0,45.146946,0,13.566921,15.535081,0.76327658,0.61618578,0.096021868,0.23672344,0.38381419,0.14070156,231.33142,186.75162,29.102001,71.745377,116.32517,42.643379,2.313,-2.3169999,2.313,-2.3169999,0.18720277,0.16659473,0.76327658,0.61618578,0.096021868,0.23672344,0.38381419,0.14070156,231.33142,186.75162,29.102001,71.745377,116.32517,42.643379,0.18720277,0.16659473,19.753086,7.9349999,4.2958579,14.590106,5.7812033,3.0977435,3.3739345,44.865311,20.758692,8.4356937,4,0,0,2,16,22.987961,0,0,0,199.92346,34.807152,27.133842,3.1024001,53.772243,15.775047,23.862217,0,7.5963712,16.663008,0,158.78867,6.4686494,52.880516,8.4085598,23.862217,112.3138,15.172104,14.897653,2.7567475,158.78867,8.0155315,0,73.129997,0.86218989,303.07681,406.28638,3.03076,3.3627872,-224.81181,-1455.6553,-159.9305,-9.0625601,9.0625601,-0.55466002,66.486702,12.98315,-2.1834383,39.511204,0.030601332,-7.0795884,0.15044428,4.4087,3.0280576,9.4025984,41.694645,4.4066696,-224.42821,-1440.2321,-184.84419,-9.2831001,9.2831001,-0.61278999,0.55748731,5296.1279,3.8883169,3.5798957,-205.54033,-1412.7661,-174.58029,-9.1108999,9.1108999,-0.77938002,538.37286,258.28995,280.08292,432.17538,106.19749,597.42462,648.95209,21.792961,51.527447,0.47976035,0.52023965,0.80274361,0.19725639,1.1096857,1.2053952,325.20361,1.1947212,0.034661554,3.7757435,1.8566712,0.70295334,293.20312
mol3172,Clc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1,211,14,0.5,1,7,3.5349877,9.7384949,2807,55,23,45,83.4104,1.8535645,13,6,0.125,23,48,2,6,0.125,23,0,17.708109,12.005553,10.998294,6.8034182,0,468.87299,32,0,0,22,1,0,0,2,6,0,1,35,22.880104,14.38854,15.28573,9.7491493,0,0.3597711,6.129283,172,1.5232658,2.7344036,-2.7344036,0.12333281,0.17050062,57.95644,59.47805,0,0,8.458519,26.042223,4.1846013,73.529427,83.74472,0,0,0,47.497971,37.918884,0.68881941,0.6085366,0.21417886,0.31118059,0.39146337,0.097001739,274.70865,242.69099,85.416855,124.1022,156.11984,38.685345,2.7360001,-2.733,2.7360001,-2.733,0.12317251,0.17050859,0.68881941,0.6085366,0.21417886,0.31118059,0.39146337,0.097001739,274.70865,242.69099,85.416855,124.1022,156.11984,38.685345,0.12317251,0.17050859,25.103674,10.726644,5.4820414,19.047541,8.0615129,4.0922742,4.7985001,59.480309,25.237692,11.921784,4,0,0,0,20,56.468704,0,0,0,256.42645,76.662346,0,4.9933,0,80.541512,6.8792672,50.935009,29.804539,12.835588,0,241.4964,0,41.905392,11.57117,88.853638,19.596598,54.036476,5.9423227,14.89175,229.36139,5.6876111,46.027912,123.06,0.87501293,398.81082,535.84692,4.9250002,9.2109137,-255.46826,-1927.8284,46.675579,-10.26806,10.26806,-1.59551,73.993271,12.995515,-5.0386834,48.870327,0.15312682,-11.76513,0.2395847,5.415566,0.86245966,6.31915,53.909012,10.239777,-256.38327,-1902.0081,156.33759,-10.40641,10.40641,-1.85324,2.2403593,10721.323,4.781857,9.8339815,-233.63049,-1879.198,25.65661,-10.04914,10.04914,-1.5650899,645.71191,307.80856,337.90338,464.17386,181.53807,842.16418,923.48993,30.094828,81.325737,0.4766964,0.52330363,0.71885592,0.28114405,1.3042413,1.4301888,419.97684,1.2417907,0.096459061,4.3342538,1.6080772,1.3461264,377.57812
mol3174,s1c(N=Nc2ccccc2)c([nH0]c1C(=NNc1ccccc1[N+](=O)[O-])C#N)C,211,15,0.46666667,0.875,8,3.7246108,9.3036556,2328,40,17,41,74.843781,1.825458,13,8,0.18604651,17,43,3,10,0.23255815,22,1,15.420675,10.196153,8.816781,4.9880338,0,391.41501,28,0,0,18,0,0,0,7,2,0,1,30,19.93251,12.112519,13.579719,7.1185918,0,0.38983503,5.9068904,140,1.4471844,2.0546727,-2.0546727,0.14130819,0.12641299,25.051062,73.16684,26.999058,15.318564,19.760618,6.6995511,0,55.51239,61.274521,0,49.880962,0,39.613625,0,0.82299,0.55262285,0.10612388,0.17701,0.44737718,0.070886113,307.2034,206.28149,39.613625,66.073792,166.99568,26.460169,2.0550001,-2.056,2.0550001,-2.056,0.14111923,0.12645914,0.82299,0.55262285,0.10612388,0.17701,0.44737718,0.070886113,307.2034,206.28149,39.613625,66.073792,166.99568,26.460169,0.14111923,0.12645914,22.68,11.4075,6.4975009,15.55041,7.7025628,4.3395443,4.2777863,52.552307,21.707691,10.574882,5,0,0,1,13,51.688183,0,0,9.4210396,215.77306,84.780029,0,5.1149039,0,44.516121,0,98.596107,3.6863215,49.989021,0,158.78867,0,73.80352,10.63381,7.0856161,97.833908,50.935009,20.288067,27.088045,158.78867,2.7567475,64.603706,131.61,0.82181823,373.27719,476.2793,4.2750001,8.0813723,-206.37735,-1408.5236,220.00632,-8.9562397,8.9562397,-1.81384,80.855629,16.495834,0.32726005,51.229698,0.015212535,-8.3325987,0.79959488,4.5869989,2.4693248,7.7282891,50.902435,7.7585702,-208.1523,-1405.903,195.80542,-9.3442001,9.3442001,-1.84673,1.7809502,10165.036,5.0960741,7.3249464,-183.59366,-1369.2024,204.05548,-9.1879597,9.1879597,-1.8840801,663.31433,358.03619,305.27814,546.79968,116.51466,735.76434,627.65186,52.75806,108.11253,0.53976852,0.46023148,0.82434475,0.17565528,1.1092243,0.9462359,387.6521,1.1246042,0.0065386514,5.151011,2.1805205,0.41652066,348.04688
mol3176,FC(F)(F)C(C(=O)Nc1cc(ccc1OC)c1ccccc1)C(F)(F)F,211,11,0.45454547,0.83333331,6,3.325973,9.1327419,1648,41,12,39,71.028328,1.8212391,13,8,0.2,12,40,1,8,0.2,27,0,13.280436,9.6961527,7.2151327,4.7647429,0,377.284,26,0,0,17,0,6,0,1,2,0,0,27,19.53517,11.120955,12.036042,6.5268402,0,0.40176207,5.7548876,134,2.0747411,2.3926344,-2.3926344,0.17119277,0.14455472,24.997658,66.342705,0,8.6190128,12.949531,0,18.091003,28.926888,73.529427,0,71.451813,0,13.566921,2.6406472,0.85286266,0.59204751,0.050472688,0.14713736,0.40795249,0.096664675,273.86749,190.11569,16.207567,47.248104,130.99991,31.040535,2.3929999,-2.395,2.3929999,-2.395,0.17133306,0.14446764,0.85286266,0.59204751,0.050472688,0.14713736,0.40795249,0.096664675,273.86749,190.11569,16.207567,47.248104,130.99991,31.040535,0.17133306,0.14446764,22.29081,9,5.9972839,16.942978,6.7602925,4.4667797,4.405365,44.634308,24.963692,8.3157911,1,0,0,1,20,13.566921,0,0,5.6825762,258.29483,30.611359,0,5.0415001,10.999887,38.788567,23.862217,0,4.4107962,35.383869,0,147.51663,0,97.760857,8.2659702,23.862217,100.76057,19.929829,5.2434282,27.138649,141.14548,5.2587838,35.383869,38.330002,0.91358578,321.1156,412.97052,4.4925199,4.2618914,-265.15781,-1653.415,-322.70474,-8.9923496,8.9923496,-0.32352,77.419228,9.4389935,-7.8585234,37.403065,0.32767421,-7.3546858,0.053177409,4.2958617,1.686079,25.900454,45.261589,4.791122,-263.88477,-1633.9945,-307.0423,-9.2542105,9.2542105,-0.44753,0.77339238,6427.6143,4.1275344,4.5945358,-243.14323,-1595.9235,-314.05106,-9.1976004,9.1976004,-0.47920001,555.93561,253.37431,302.56128,528.24316,27.692423,606.32477,724.63428,49.186966,118.30953,0.455762,0.54423803,0.95018774,0.049812283,1.0906384,1.30345,335.03101,1.2595814,0.048816465,3.7179654,2.0210805,0.82146394,299.53125
mol3178,Clc1ccc(C=C(C#N)c2scc([nH0]2)c2ccc([N+](=O)[O-])cc2)c(Cl)c1,211,15,0.46666667,0.875,8,3.6424367,9.0799255,1858,39,17,35,67.182045,1.919487,9,5,0.13513513,17,37,2,6,0.16216215,17,1,15.346822,9.6961527,8.8883743,5.1754265,0,402.26099,26,0,0,18,2,0,0,3,2,0,1,28,18.681435,11.68987,12.473565,7.3989797,0,0.41210872,5.8073549,134,1.4785972,1.4687577,-1.4687577,0.18462004,0.17588809,42.224915,51.3246,20.299505,19.760618,0,6.6995511,0,65.691597,85.649765,0,17.742489,0,39.613625,0,0.86730003,0.59797561,0.11350392,0.13269998,0.40202439,0.019196056,302.69348,208.69748,39.613625,46.313175,140.30919,6.6995511,1.47,-1.467,1.47,-1.467,0.18435374,0.17586912,0.86730003,0.59164757,0.11350392,0.13269998,0.40835246,0.019196056,302.69348,206.48894,39.613625,46.313175,142.51773,6.6995511,0.18435374,0.17586912,20.727041,9.4674559,5.2992001,16.322868,7.379787,4.1004853,4.6330495,49.845139,16.194862,10.421585,2,0,0,0,19,23.425066,0,0,0,263.16968,56.005764,0,6.1418839,0,23.871145,0,98.596107,4.115149,0,0,155.44742,17.643185,112.33173,10.48304,7.0856161,47.844887,50.935009,20.716896,18.885859,139.3183,17.643185,109.57497,82.5,0.88727057,349.00665,453.36902,5.638,4.2542572,-200.60365,-1261.0293,132.41331,-9.4953499,9.4953499,-1.51311,65.503021,7.7686739,-2.5870187,45.037186,0.0054790024,-9.8481312,0.91638625,4.7658677,0.16408014,7.0094261,47.624207,3.6494594,-200.56552,-1252.67,130.72234,-9.7010298,9.7010298,-1.67235,0.94099295,10095.717,5.0097337,3.1191661,-180.33621,-1228.5854,126.49899,-9.6656303,9.6656303,-1.8256201,619.57928,266.22687,348.6232,530.83276,88.746529,391.35349,511.43024,82.396355,120.07677,0.42968971,0.56267732,0.85676324,0.14323676,0.63164389,0.82544762,366.85172,1.2240148,0.044028264,4.4448438,1.6800675,0.93265766,328.64062
mol3180,s1cccc1[S+2]([O-])([O-])NC(=O)Nc1[nH0]c(O)c(CCC)c([nH0]1)C,211,13,0.46153846,0.85714287,7,3.452745,8.7324829,1301,33,11,39,76.024971,1.9493582,16,10,0.25,11,40,1,10,0.25,28,0,14.16214,8.1462641,9.1323843,3.5160019,0,356.427,23,0,0,13,0,0,0,4,4,0,2,24,17.03517,8.9996357,10.830536,4.2676201,0,0.43892586,5.5849624,116,1.824383,2.2881079,-2.2881079,0.14126287,0.18649383,59.174149,77.797417,10.324173,0,26.059555,25.92128,10.105608,36.357082,42.233418,14.230966,0,0,0,32.836506,0.7166819,0.37505347,0.098007672,0.28331813,0.62494653,0.18531047,240.1172,125.65797,32.836506,94.922951,209.38219,62.086445,2.2880001,-2.29,2.2880001,-2.29,0.14117132,0.18646288,0.7166819,0.37505347,0.098007672,0.28331813,0.62494653,0.18531047,240.1172,125.65797,32.836506,94.922951,209.38219,62.086445,0.14117132,0.18646288,19.326389,8.3927336,5.2349792,17.249834,7.4503179,4.6280427,5.5876846,46.956688,31.165312,8.8810616,6,0,0,3,10,56.948597,0,0,13.757783,167.96526,62.876808,13.566921,2.0149901,41.790222,104.58345,6.6407428,0,5.9423227,18.868406,0,51.102379,18.868406,128.50563,8.6087999,72.033905,58.956287,16.404997,10.756924,19.909843,88.839188,4.8299561,104.57046,121.28,0.87318486,335.04016,408.19189,1.474,7.976265,-189.99829,-1240.3411,-65.590569,-9.3751802,9.3751802,-1.054,21.37258,10.115332,-12.305758,10.522063,0.010192507,-68.311356,0.26584607,1.9143285,7.3826656,-1.4551823,22.827822,8.1590509,-193.28,-1236.0952,41.756378,-9.5181198,9.5181198,-2.0761299,6.8343773,7874.8052,4.700398,7.8396678,-172.69122,-1200.8655,-98.634201,-9.1897297,9.1897297,-1.22313,594.75024,420.4053,174.34494,457.00192,137.74831,961.88733,399.24994,246.06035,562.63739,0.70686024,0.29313976,0.76839304,0.23160699,1.6172962,0.67129004,352.11777,1.1866068,0.018508734,5.0161228,1.4523697,0.68242753,300.375
mol3182,O=C1Oc2ccccc2C=2N(Cc3ccccc3)C(=O)C(=CC1=2)C(=O)OCC,211.5,11,0.45454547,0.83333331,6,3.2183697,9.3738337,1833,50,12,45,67.929382,1.5095419,17,6,0.125,12,48,5,6,0.125,31,0,15.176171,12.687716,8.9029055,6.6260443,0,375.38,28,0,0,22,0,0,0,1,5,0,0,31,19.672998,14.681434,13.596556,9.0648451,0,0.39893496,5.9541965,150,1.6014271,2.2681668,-2.2681668,0.1326302,0.1373695,15.004698,105.22563,2.2085397,0,0,27.65803,14.708499,45.466026,98.03923,0,0,0,43.204517,2.503756,0.75121444,0.53447294,0.12911251,0.24878559,0.46552709,0.11967307,265.94412,189.21353,45.708275,88.074806,164.8054,42.366531,2.2690001,-2.2679999,2.2690001,-2.2679999,0.13265756,0.13756613,0.75121444,0.53447294,0.12911251,0.24878559,0.46552709,0.11967307,265.94412,189.21353,45.708275,88.074806,164.8054,42.366531,0.13265756,0.13756613,21.240376,9.4276857,4.396462,14.400752,6.2916193,2.9010954,3.2358589,55.165482,27.270519,10.319952,3,0,0,0,17,40.700764,0,0,0,238.68553,62.532112,0,3.115,10.999887,23.874025,82.58654,20.926258,6.37115,6.37115,0,179.18858,0,57.009022,10.091,82.58654,14.124202,0,17.985727,2.7567475,194.87141,41.675972,33.326015,72.910004,0.76405114,354.01892,491.30219,3.707,7.0630207,-210.65524,-1593.6393,-92.12925,-9.3923101,9.3923101,-1.59786,102.37408,19.942406,-0.83653474,65.222328,0.53207022,-6.0921321,2.2923274,6.2559562,0.38602218,8.1289959,66.058868,6.6168833,-211.13794,-1575.2257,-101.22384,-9.3275805,9.3275805,-1.6148,0.58919114,5730.6787,3.9072165,6.5703211,-195.0392,-1565.093,-111.66425,-9.3146,9.3146,-1.67895,618.04736,361.73459,256.31277,500.8631,117.18427,820.77576,581.31738,105.42181,239.45839,0.5852862,0.4147138,0.81039596,0.18960403,1.3280144,0.94057095,376.3381,1.0720357,0.082899354,3.4930432,2.5314629,1.0057256,350.15625
mol3185,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccccc1C=Cc1[nH0]cccc1,211.5,9,0.55555558,1.25,4,2.9142587,8.7945652,966,47,18,46,85.128548,1.8506205,13,7,0.14893617,18,47,5,8,0.17021276,24,0,16.377472,10.428204,8.7418423,5.6814094,0,455.33899,33,0,0,19,0,0,0,5,9,0,0,34,24.543242,12.526733,15.611969,8.1742344,0,0.33706582,6.0874629,160,1.0904235e-08,3.0553012,-3.0553012,0.10267054,0.11435765,29.00082,100.71467,0,0,18.782692,13.399102,13.399102,61.274521,36.764713,0,0,0,141.40677,7.7675405,0.53905177,0.58510709,0.35306698,0.46094823,0.41489294,0.10788125,227.75471,247.21355,149.17432,194.7552,175.29639,45.580898,3.0569999,-3.053,3.0569999,-3.053,0.10271508,0.11431379,0.53905177,0.58510709,0.35306698,0.46094823,0.41489294,0.10788125,227.75471,247.21355,149.17432,194.7552,175.29639,45.580898,0.10271508,0.11431379,29.231834,14.533081,9.1836739,19.66782,9.6465025,6.0357141,5.7492633,54.826309,20.555691,10.8782,2,0,0,1,17,5.6825762,0,0,0,212.51363,177.68047,13.566921,4.277,25.385227,45.127995,0,203.74004,5.9423227,0,0,176.00302,35.286369,16.270418,11.43314,28.342464,42.170757,203.74004,11.185751,11.02699,176.00302,35.286369,0,216.39999,0.89155376,422.50992,510.72522,4.7069998,3.4681175,-282.51453,-2074.4338,81.756271,-9.4126797,9.4126797,-2.3148899,88.651192,13.254618,-18.636074,48.32859,0.11829478,-8.2161083,2.9092839,5.4022112,6.6006389,18.638191,66.964661,3.7147188,-283.20602,-2055.2654,114.18824,-9.4390297,9.4390297,-2.4231801,0.85472113,9523.8711,4.5734015,3.4156003,-255.52258,-2029.2014,20.248199,-9.6309605,9.6309605,-2.2869101,685.92236,310.27563,375.64676,373.88779,312.03461,948.51263,1146.8495,65.371101,198.33687,0.45234802,0.54765195,0.54508758,0.45491239,1.3828279,1.6719815,435.27914,1.2181964,0.16557847,3.8901298,2.3452797,1.5829457,373.78125
mol3187,s1c(N=Nc2ccccc2)c([nH0]c1C(=NNc1cccc(C)c1)C#N)C,211.5,15,0.46666667,0.875,8,3.6890554,9.0816298,1935,35,17,42,66.256935,1.577546,16,8,0.18181819,17,44,2,10,0.22727273,24,1,15.156965,11.196153,8.722043,5.4820509,0,360.44501,26,0,0,19,0,0,0,6,0,0,1,28,18.35516,13.112519,12.652199,7.6791053,0,0.41210872,5.8073549,130,1.4084268,1.682807,-1.682807,0.12246554,0.15434766,32.291866,69.138802,20.299505,15.318564,19.760618,0,0,88.723511,61.274521,0,49.880962,0,5.6825762,0,0.92978686,0.56726837,0.015681656,0.070213124,0.43273163,0.054531466,336.92773,205.56157,5.6825762,25.443193,156.80936,19.760618,1.683,-1.6849999,1.683,-1.6849999,0.12240048,0.15430267,0.92978686,0.56726837,0.015681656,0.070213124,0.43273163,0.054531466,336.92773,205.56157,5.6825762,25.443193,156.80936,19.760618,0.12240048,0.15430267,20.727041,10.518627,6.2608695,14.409913,7.1971698,4.2351899,3.988869,53.608688,23.731312,10.464848,5,0,0,1,14,51.688183,0,0,9.4210396,243.36201,44.149429,0,5.5151238,0,37.430504,0,47.661102,6.8718963,49.989021,0,158.78867,0,104.37279,10.44207,0,97.833908,0,23.473642,24.331297,158.78867,2.7567475,97.929718,85.790001,0.75595665,362.37094,476.80643,4.677,4.1399946,-177.10905,-1219.1906,207.68176,-8.6184702,8.6184702,-1.44541,67.62748,13.044705,1.185743,43.118404,0.027293339,-4.1501784,-0.20949413,3.6318026,0.40444127,8.0147724,41.932659,3.3086634,-178.80261,-1220.6367,169.52831,-8.9551601,8.9551601,-1.57085,0.61709321,9054.4307,5.0120001,3.1454175,-158.37358,-1183.4441,200.93504,-8.8525496,8.8525496,-1.66277,661.55652,385.03265,276.52383,618.80524,42.75127,648.01001,465.94266,108.50883,182.06732,0.58201027,0.41798973,0.93537778,0.064622253,0.97952324,0.70431274,387.63223,1.0159193,0.011319168,5.3993502,2.1073616,0.57444537,354.79688
mol3192,BrC(c1ccccc1)C(Br)c1cc(C=Cc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-],212,14,0.5,1,7,3.5230989,9.5506401,2460,48,18,46,79.976357,1.7386163,16,7,0.14583333,18,48,3,8,0.16666667,27,0,18.692947,12.237604,10.742732,7.2974348,1,532.18799,30,0,2,22,0,0,0,2,4,0,0,32,21.672998,14.518297,14.379918,10.249149,0,0.37005648,6,152,1.6901008,1.9853057,-1.9853057,0.14337729,0.13011579,10.739311,82.234917,0,0,0,13.399102,0,28.926888,222.05363,0,0,0,67.862099,0,0.80889428,0.74983692,0.15959443,0.19110571,0.25016308,0.031511288,343.95474,318.84262,67.862099,81.2612,106.37333,13.399102,1.985,-1.983,1.985,-1.983,0.14357683,0.1301059,0.80889428,0.74983692,0.15959443,0.19110571,0.25016308,0.031511288,343.95474,318.84262,67.862099,81.2612,106.37333,13.399102,0.14357683,0.1301059,24.638672,11.743802,6.5152354,20.550039,9.7304325,5.3730264,6.6653585,60.896687,22.583311,12.131731,0,0,0,0,24,0,0,0,0,329.96326,81.2612,0,7.4366002,0,14.171232,0,101.87002,12.7423,0,0,211.71822,43.847019,97.421684,12.51208,14.171232,0,101.87002,21.302952,5.513495,211.71822,35.286369,91.908188,91.639999,0.95646411,425.21594,556.41187,8.1719999,5.9073873,-235.49463,-1773.7499,117.87472,-9.6895504,9.6895504,-1.79737,96.570412,12.461962,-7.3165727,53.707787,0.052124664,-6.3462267,2.2639275,6.8275094,1.688713,21.257101,61.024361,6.2621841,-235.34608,-1760.2477,135.76199,-9.6266298,9.6266298,-2.0160401,1.0529332,9454.1621,4.2148194,5.7020473,-219.06503,-1749.2419,86.778229,-9.8435001,9.8435001,-1.9672101,678.09296,256.0603,422.03262,533.27856,144.81438,508.27969,836.89069,165.97234,328.61102,0.37761828,0.62238169,0.78643876,0.21356127,0.74957234,1.234183,442.27512,1.2846055,0.09223856,3.3920901,2.4599359,1.0302049,414.28125
mol3193,O(C)C=1C=CC=2C(=NC(c3ccccc3)C=2c2ccccc2)C=1,212,10,0.40000001,0.66666669,6,3.0948334,8.786252,1107,37,12,39,49.892021,1.2792826,16,4,0.095238097,12,42,4,4,0.095238097,26,0,12.861015,12.005553,7.6189871,6.559401,0,298.36499,23,0,0,21,0,0,0,1,1,0,0,26,15.648053,14.23384,11.364505,9.4326534,0,0.46357921,5.7004399,124,1.5296136,1.3188049,-1.3188049,0.11103895,0.26375765,29.414736,83.404243,6.6995511,0,0,0,0,41.181789,122.54904,0,0,0,5.6825762,2.503756,0.97191036,0.58989739,0.028089669,0.028089669,0.41010261,0,283.24936,171.91716,8.1863317,8.1863317,119.51853,0,1.319,-1.319,1.319,-1.319,0.11068992,0.26383623,0.97191036,0.58989739,0.028089669,0.028089669,0.41010261,0,283.24936,171.91716,8.1863317,8.1863317,119.51853,0,0.11068992,0.26383623,16.467455,7.4861112,3.3833141,11.066436,4.9311433,2.1948736,2.3726165,49.530689,20.727312,9.2521057,1,0,0,0,19,5.6825762,0,0,0,256.70258,17.661827,0,4.5751901,0,2.7567475,10.999887,3.9819686,6.37115,60.5984,0,232.54697,0,0,9.3816004,10.999887,16.78553,3.9819686,14.800153,3.185575,229.36139,2.7567475,35.383869,21.59,0.68531114,291.4357,435.37158,5.0760002,3.6155999,-148.84354,-1062.8983,110.91019,-8.8560896,8.2218599,-5.2831602,158.17476,52.51762,0.23627131,48.42239,0.095033318,-4.7654352,-1.030766,41.521801,60.430244,16.648678,48.186115,3.3323166,-149.04555,-1054.3787,83.418503,-8.7930698,8.1970301,-5.21736,0.53124911,4018.6467,3.6699994,3.416527,-138.20683,-1043.6669,93.947403,-8.9687996,8.3886995,-5.4221401,559.03485,344.84897,214.18588,534.54761,24.487263,454.8558,282.51117,130.66309,172.3446,0.61686486,0.38313511,0.95619726,0.043802749,0.81364477,0.50535524,330.04709,0.98775911,0.075229831,3.3594079,2.2851837,0.92142034,302.0625
mol3195,S=C(N)NN=C(C)C(=O)Nc1ccccc1,212,10,0.5,1,5,3.1279955,7.6687212,505,18,6,28,50.367107,1.7988253,12,7,0.25,6,28,3,8,0.2857143,19,0,9.5443087,5.8867512,4.963069,2.6606836,0,236.299,16,0,0,10,0,0,0,4,1,0,1,16,11.966255,6.8449349,7.5922241,3.7271802,0,0.54356444,5,72,2.2011158,1.5404009,-1.5404009,0.17622799,0.20847341,32.662334,21.326929,55.32209,17.238026,0,12.949531,0,43.257484,36.764713,0,13.296394,0,13.566921,6.7880106,0.86845148,0.44899645,0.080399476,0.13154854,0.55100358,0.051149055,219.86797,113.67352,20.354931,33.304462,139.4989,12.949531,1.54,-1.541,1.54,-1.541,0.17597403,0.2083063,0.86845148,0.44899645,0.080399476,0.13154854,0.55100358,0.051149055,219.86797,113.67352,20.354931,33.304462,139.4989,12.949531,0.17597403,0.2083063,14.0625,7.3499999,5.7777777,11.103659,5.7043495,4.4263234,3.9586971,33.703514,15.876484,6.5104361,3,0,0,3,6,54.372471,0,0,32.846104,108.45092,39.515259,0,0.60619998,50.785416,26.310802,23.862217,0,0,16.663008,0,88.215919,0,81.274788,6.8102798,23.862217,16.663008,17.888229,0,53.664684,88.215919,8.3000526,78.518044,111.6,0.79240614,253.17242,298.20441,0.68699998,5.8054295,-120.82178,-679.37744,56.101501,-8.6708298,8.6708298,-0.71076,45.276402,9.5270033,-0.82051831,27.801414,0.0028407103,-1.1754544,0.77098042,1.6611232,2.3632269,5.5130415,28.621933,4.2488594,-122.55861,-682.07367,47.625301,-8.9616203,8.9616203,-0.71553999,0.42566973,2844.0183,3.4692473,5.8629241,-108.24406,-657.742,58.468861,-8.6352301,8.6352301,-1.28184,461.00443,310.98019,150.02423,414.17926,46.825169,478.90952,231.18733,160.95598,247.72218,0.67457098,0.32542902,0.89842796,0.10157206,1.0388393,0.50148612,259.54871,1.0315214,0.0051397481,3.4453762,1.7611468,0.24700603,229.07812
mol3197,FC(F)(F)c1[nH0][nH0]2c([nH0]1)NC(c1ccc(OC)cc1)C(C#N)=C2N,212,12,0.5,1,6,3.295537,8.8821659,1301,41,11,35,67.903526,1.9401008,11,6,0.16216215,11,37,1,6,0.16216215,24,1,12.295097,7.8867512,6.6970277,3.1487174,0,336.27698,24,0,0,14,0,3,0,6,1,0,0,26,17.482763,9.0769854,11.345885,4.3299165,0,0.43739632,5.7004399,130,1.7094837,2.2762434,-2.2762434,0.19948235,0.15284488,24.997658,68.235611,37.0476,0,15.681574,11.190562,9.0455017,26.718348,24.509808,9.4210396,59.150974,0.13689101,6.6511192,2.503756,0.8468985,0.43716934,0.031466532,0.15310149,0.56283063,0.12163495,250.08104,129.09193,9.2917662,45.209404,166.19852,35.917641,2.2750001,-2.2739999,2.2750001,-2.2739999,0.19956043,0.1530343,0.8468985,0.43716934,0.031466532,0.15310149,0.56283063,0.12163495,250.08104,129.09193,9.2917662,45.209404,166.19852,35.917641,0.19956043,0.1530343,18.781065,7.3188691,3.7588758,13.43061,5.1510506,2.615248,2.8825729,41.047722,21.510277,7.8181443,3,0,0,2,13,32.846104,0,0,23.425066,175.07996,49.024975,0,2.530184,43.897076,53.235859,0,47.661102,5.513495,38.569443,7.7595162,72.900658,3.9819686,52.022861,7.76261,0,122.16469,7.7595162,34.526215,55.134953,70.572739,0,35.383869,101.78,0.88809061,295.29044,378.65167,0.98875999,3.9441364,-214.99738,-1321.0466,-16.86673,-9.1844597,9.1844597,-0.99536002,55.051456,17.364477,0.97141367,34.253326,0.0068035023,-7.8192396,-0.78880364,5.268744,0.96147448,-1.053089,33.281914,4.837203,-214.52652,-1318.7047,-64.064369,-9.3655996,9.3655996,-1.22611,0.62312973,5555.1807,4.0644379,4.6609359,-191.41231,-1276.3986,-56.346439,-9.4326601,9.4326601,-1.50392,539.25647,282.59891,256.65753,494.73178,44.524673,642.91254,583.63922,25.941381,59.273304,0.52405292,0.47594708,0.9174332,0.082566783,1.1922203,1.0823036,313.03848,1.2281988,0.082359843,3.688143,1.6402271,1.0584382,273.79688
mol3198,Clc1ccc(NN=C(C#N)c2scc([nH0]2)c2ccc(C)cc2)c(Cl)c1,212,15,0.46666667,0.875,8,3.6133261,8.9667997,1691,36,17,37,64.671577,1.7478803,12,6,0.15384616,17,39,1,7,0.17948718,20,1,15.452974,10.118802,8.9194832,5.0980763,0,387.29401,25,0,0,18,2,0,0,4,0,0,1,27,17.81119,11.982763,12.062881,7.159833,0,0.42433795,5.7548876,128,1.4415859,1.4758002,-1.4758002,0.12280325,0.17397532,17.315905,60.717548,20.299505,35.079182,0,0,0,57.720928,124.62302,0,31.038883,0,5.6825762,0,0.9838782,0.62150174,0.01612181,0.01612181,0.37849829,0,346.79498,219.0654,5.6825762,5.6825762,133.41214,0,1.475,-1.474,1.475,-1.474,0.12271187,0.17435549,0.9838782,0.62150174,0.01612181,0.01612181,0.37849829,0,346.79498,219.0654,5.6825762,5.6825762,133.41214,0,0.12271187,0.17435549,19.753086,9.2739229,5.2584882,16.024714,7.4537854,4.1970215,4.777791,51.341515,18.878485,10.442924,3,0,0,1,17,32.846104,0,0,9.4210396,270.53305,28.774267,0,5.8177042,0,37.430504,0,47.661102,4.115149,16.663008,0,152.26184,0,145.65775,10.52017,0,64.507896,0,20.716896,33.588512,139.3183,2.7567475,142.90099,61.07,0.84140265,352.47754,460.29565,5.3039999,6.02666,-183.68135,-1188.2089,158.9109,-8.8387699,8.8387699,-1.25683,72.394783,16.74015,2.8065701,45.840843,0.037249114,-4.9183769,0.37917319,4.2386403,0.73491824,5.1587319,43.034271,6.1014037,-183.59845,-1184.2426,138.36337,-9.1048298,9.1048298,-1.46944,1.1550395,9612.0479,4.9818149,5.858335,-164.00681,-1156.3998,154.82129,-8.8604698,8.8604698,-1.6062599,625.77069,286.22711,339.54358,622.18317,3.5875399,422.185,500.48721,53.316441,78.302208,0.45739937,0.54260063,0.99426699,0.0057329945,0.67466408,0.7997933,373.93356,1.1432506,0.013085606,5.0737281,1.5556051,0.58039558,338.76562
mol3199,Fc1ccc(N2C(=O)C3N(N=C(C(=O)c4ccccc4)C3C2=O)c2ccccc2)cc1,212,13,0.46153846,0.85714287,7,3.4027083,9.6570959,2467,55,18,47,77.5168,1.6492937,16,4,0.078431375,18,51,4,4,0.078431375,29,0,16.181955,13.237604,9.7196808,7.342093,0,413.40799,31,0,0,24,0,1,0,3,3,0,0,35,21.534805,15.672997,15.058551,10.265986,0,0.37643659,6.129283,172,1.3983507,2.2994785,-2.2994785,0.11087511,0.124073,13.173477,70.680344,18.866358,0,21.408051,12.949531,0,73.529427,98.03923,0,9.4210396,11.908636,40.700764,0,0.7653833,0.63019609,0.14192793,0.2346167,0.36980394,0.092688769,283.70987,233.59909,52.609398,86.96698,137.07776,34.357582,2.302,-2.2969999,2.302,-2.2969999,0.11077324,0.12407488,0.7653833,0.63019609,0.14192793,0.2346167,0.36980394,0.092688769,283.70987,233.59909,52.609398,86.96698,137.07776,34.357582,0.11077324,0.12407488,22.775511,9.7001152,4.2951059,15.591205,6.5492353,2.8706574,3.2938862,59.171688,25.528313,11.33461,4,0,0,0,19,50.121803,0,0,0,253.36504,54.456234,0,3.7140999,6.1261058,18.961926,51.706402,0,31.458588,16.663008,0,256.12561,0,20.473608,11.39465,71.586647,31.623121,10.536901,7.1675434,14.634513,247.00458,18.961926,0,70.050003,0.78189611,370.67685,528.72498,3.2809999,3.827008,-232.17294,-1760.7223,68.061539,-8.7889004,8.7889004,-0.74567002,130.28827,57.397743,-5.2211003,53.920662,0.76816201,-4.0446901,-0.93635321,6.5779519,0.72668028,12.560104,59.141766,3.5315466,-232.30733,-1748.0758,14.32515,-8.8976498,8.8976498,-0.65043998,0.6604659,8046.0972,4.4116721,2.9733019,-212.20052,-1718.9744,20.05621,-8.7860603,8.7860603,-0.76846999,654.33197,319.88922,334.44275,538.80005,115.53189,736.38495,768.21497,14.553529,31.830009,0.48887908,0.51112092,0.82343537,0.17656463,1.1253997,1.1740447,400.04459,1.1135569,0.059374269,3.595614,2.9550078,0.87613732,371.25
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mol3203,N#CC1=C2C=CCC=C2N=C1C,212.5,6,0.5,1,3,2.2977209,6.8838658,179,17,0,19,25.839857,1.3599925,7,2,0.1,0,20,4,2,0.1,15,1,6.7038283,5.809401,3.7481706,3.0773504,0,155.17999,12,0,0,10,0,0,0,2,0,0,0,13,8.552042,6.8449349,5.8256984,4.3020949,0,0.68129086,4.7004399,62,2.0871508,0.6431976,-0.6431976,0.15796795,0.38998583,31.524988,28.403799,20.299505,0,0,0,0,18.747677,36.764713,0,17.742489,0,5.6825762,0,0.96429777,0.49594498,0.035702255,0.035702255,0.50405502,0,153.48317,78.937454,5.6825762,5.6825762,80.228294,0,0.64300001,-0.64399999,0.64300001,-0.64399999,0.15863141,0.38975155,0.96429777,0.49594498,0.035702255,0.035702255,0.50405502,0,153.48317,78.937454,5.6825762,5.6825762,80.228294,0,0.15863141,0.38975155,8.5917158,3.3950617,1.4400001,5.287755,1.9842972,0.80768013,0.87437314,24.46755,9.6324492,4.6599631,2,0,0,0,8,23.425066,0,0,0,117.35902,13.399102,0,1.939074,0,2.7567475,0,47.661102,0,25.913427,18.868406,52.929554,0,33.326015,4.7270999,0,47.844887,0,25.729645,18.868406,52.929554,2.7567475,33.326015,36.150002,0.70474678,159.16576,220.19255,0.82099998,2.2832952,-77.507637,-384.43463,117.4844,-9.4627304,8.90343,-5.8459301,81.014938,22.219229,-0.39099729,9.5422649,2.3231008,-4.4391818,-7.03545,27.518427,51.564392,26.447371,9.9332619,2.6945264,-77.584045,-383.797,93.772949,-9.40306,8.8980904,-5.8281898,0.30681044,909.8736,2.4214342,2.5685554,-69.995277,-372.43909,106.67143,-9.6342897,8.9870501,-5.9770699,347.76874,201.48582,146.28291,330.97406,16.794682,129.55539,94.206192,55.202919,35.349194,0.57936728,0.42063272,0.9517073,0.048292674,0.37253317,0.27088746,179.17322,0.96040225,0.020152785,2.4247477,1.4666588,0.34421843,161.57812
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mol3209,c1ccc2cc(ccc2c1)C=Cc1ccc2ccc3ccccc3c2c1,213,14,0.5,1,7,3.577549,9.0743923,1813,43,24,44,42.944908,0.97602063,18,2,0.041666668,27,48,1,3,0.0625,20,0,14.392304,14.392304,8.9521351,8.9521351,0,330.42999,26,0,0,26,0,0,0,0,0,0,0,30,17.346724,17.346724,12.865306,12.865306,0,0.43230852,5.9068904,144,1.1260761,1.1214521,-1.1214521,0.056147393,0.054542277,0,76.776947,0,0,0,0,0,42.178123,196.07846,0,0,0,0,0,1,0.7562896,0,0,0.2437104,0,315.03354,238.25659,0,0,76.776947,0,1.118,-1.117,1.118,-1.117,0.056350626,0.054610565,1,0.7562896,0,0,0.2437104,0,315.03354,238.25659,0,0,76.776947,0,0.056350626,0.054610565,18.055555,8.1632652,3.9381688,11.747933,5.2111602,2.479821,2.3546293,57.762276,19.677727,10.863452,0,0,0,0,26,0,0,0,0,302.22122,0,0,7.3165998,0,0,0,0,6.37115,0,0,297.72873,35.286369,0,11.433,0,0,0,6.37115,15.437786,282.29095,35.286369,0,0,0.65711164,315.03354,502.85214,8.5897999,0.093536086,-155.00623,-1186.1222,118.68373,-8.46978,8.46978,-0.52740002,94.906113,4.4686317,0.26593751,72.918007,0.008533719,-0.42357451,-0.26492918,9.7738256,0.074143991,8.0020437,72.652069,0.11294246,-155.05827,-1177.6982,113.6574,-8.4330997,8.4330997,-0.55351001,0.0068036611,6327.0732,4.3758426,0.032572996,-145.51546,-1167.7512,114.39459,-8.5869999,8.5869999,-0.65542001,597.87152,310.97736,286.89417,597.87152,0,347.6727,320.46078,24.083179,27.211889,0.52014077,0.47985923,1,0,0.5815174,0.53600276,363.23987,0.95633876,0.087410465,4.229579,1.7101489,1.2504861,345.51562
mol3211,S1c2[nH0][nH0]c([nH0]2N=C1c1ccc([N+](=O)[O-])cc1)C(F)(F)F,213,11,0.45454547,0.83333331,6,3.276386,8.4597063,963,32,11,25,56.512596,2.2605038,4,3,0.11111111,11,27,2,3,0.11111111,14,0,10.720604,5.309401,6.2198482,2.3213673,0,315.23499,21,0,0,10,0,3,0,5,2,0,1,23,15.198306,6.2151785,9.8591919,3.2550015,0,0.48250595,5.523562,116,1.5698143,1.7027018,-1.7027018,0.26672509,0.15171745,26.718348,21.089579,8.6756124,0,13.166624,17.890114,9.0455017,44.270424,0,18.842079,45.146946,0,33.931049,0,0.68994707,0.59549677,0.14210393,0.31005293,0.40450326,0.16794901,164.743,142.19051,33.931049,74.033287,96.585777,40.102242,1.704,-1.702,1.704,-1.702,0.26643193,0.15158637,0.68994707,0.59549677,0.14210393,0.31005293,0.40450326,0.16794901,164.743,142.19051,33.931049,74.033287,96.585777,40.102242,0.26643193,0.15158637,15.879017,5.8938775,3.2,11.605695,4.2344279,2.268795,2.3401654,31.942171,14.817828,6.5713267,3,0,0,0,11,28.263119,0,0,0,134.00258,73.663399,0,2.6041999,0,43.310108,0,50.935009,5.513495,17.356087,7.7595162,70.572739,0,79.856628,6.6030402,7.0856161,96.645935,59.387604,5.513495,2.7567475,70.572739,1.1219065,32.21954,88.889999,1.0538019,238.77628,299.14069,3.00176,2.4972446,-201.80757,-1072.5173,21.32147,-10.09656,10.09656,-2.36221,51.387188,17.189737,3.7881742,29.769745,4.8726906e-05,-9.0940933,0.9984259,3.4237633,0.32463154,0.005469033,25.981571,2.7748625,-202.7901,-1071.1584,-24.336981,-10.72007,10.72007,-2.23404,0.88724715,4826.0469,3.9127181,2.0788867,-179.79518,-1025.0018,-15.92898,-10.48256,10.48256,-2.67939,458.09982,149.33975,308.76007,344.79855,113.30125,254.47495,525.50964,159.4203,271.03467,0.32599831,0.67400169,0.75267124,0.24732874,0.5555011,1.1471509,253.06302,1.4045558,0.0078729857,3.4818196,1.5036867,0.30894133,224.4375
mol3214,ClC1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C2(C)CCC(=O)CC12O,213.5,15,0.46666667,0.875,8,3.5509346,9.5103636,2351,63,0,75,89.646049,1.1952807,45,11,0.14102565,0,78,1,11,0.14102565,77,0,20.808981,18.819626,13.344641,12.262257,1,437.108,30,0,0,27,1,0,0,0,2,0,0,33,21.896976,18.896976,14.026346,12.371646,0,0.37824166,6.044394,172,1.5299033,1.7622701,-1.7622701,0.11931132,0.21912409,205.07961,0.96615577,8.458519,0,10.324173,0,0,52.207878,119.84233,29.581947,0,0,13.566921,7.7675405,0.92930108,0.49792111,0.04764336,0.070698932,0.50207889,0.023055574,416.13644,222.96661,21.334461,31.658634,224.82846,10.324173,1.766,-1.765,1.766,-1.765,0.11891279,0.21869688,0.92930108,0.49792111,0.04764336,0.070698932,0.50207889,0.023055574,416.13644,222.96661,21.334461,31.658634,224.82846,10.324173,0.11891279,0.21869688,23.168043,8.0939837,3.5702479,23.539463,8.2283497,3.630954,6.4563642,81.309685,50.572315,12.47833,2,0,0,1,27,13.566921,0,0,0,368.2886,8.458519,13.566921,7.0089998,25.385227,5.6876111,28.588043,0,26.464777,0,0,0,207.55246,205.77872,12.45608,23.862217,25.385227,26.464777,4.7258277,0,207.55246,5.6876111,205.77872,37.299999,0.67920685,447.79507,643.55652,7.3920002,4.9432206,-220.94321,-2176.012,-176.39162,-10.26813,10.26813,0.95261002,108.09146,23.950195,-1.479454,56.044434,0.089845233,-1.1812439,0.64585859,14.562559,0.40187803,12.798568,57.523888,4.825263,-220.73584,-2136.9377,-91.705742,-10.57827,10.57827,0.44721001,0.76797497,9111.9961,4.565753,4.6392322,-208.18684,-2155.3025,-169.63747,-10.41465,10.41465,0.90179002,697.83624,496.08698,201.74924,641.21997,56.616226,876.0896,356.0874,294.33774,520.0022,0.71089315,0.28910688,0.9188689,0.081131116,1.2554373,0.51027364,481.14651,0.9444921,0.10669363,3.9293938,2.1705642,1.2834969,462.79688
mol3215,S1CN(C[nH0]2c1[nH0][nH0]c2c1c[nH0]ccc1)c1ccccc1,213.5,11,0.45454547,0.83333331,6,3.1783991,8.4874201,919,32,17,34,54.655022,1.6075007,13,2,0.054054055,17,37,0,2,0.054054055,20,0,12.071178,8.6103659,7.6662135,3.4047005,0,295.37,21,0,0,15,0,0,0,5,0,0,1,24,14.070704,10.087576,10.415816,4.9663267,0,0.49641782,5.5849624,114,1.4053723,1.476832,-1.476832,0.1314681,0.19503449,42.399921,88.301743,0,24.357187,0,0,0,49.019615,56.52533,18.842079,0,0,5.6825762,0,0.98007011,0.45617896,0.01992988,0.01992988,0.54382104,0,279.44586,130.0696,5.6825762,5.6825762,155.05885,0,1.477,-1.477,1.477,-1.477,0.13134733,0.19498985,0.98007011,0.45617896,0.01992988,0.01992988,0.54382104,0,279.44586,130.0696,5.6825762,5.6825762,155.05885,0,0.13134733,0.19498985,14.583333,6.6299357,3.0623817,10.916617,4.8852258,2.2292094,2.5395305,43.468307,23.09169,8.3803921,3,0,0,0,13,24.524654,0,0,0,220.29372,31.056738,0,2.9058001,3.1243138,52.010635,0,16.804737,0,0.69307917,0,163.4445,0,52.987038,8.3104,0,52.010635,3.8173931,0,8.2702427,175.94176,16.804737,32.21954,46.84,0.77530378,285.12845,380.97324,3.086,5.9615064,-144.1698,-977.40521,171.22763,-8.6250296,8.6250296,-0.5679,65.880753,10.590405,-0.62719822,38.395123,0.056623526,-2.3832459,0.54749244,2.9831557,0.33549693,13.307951,39.02232,6.4274774,-145.88263,-976.3573,112.97528,-9.1778603,9.1778603,-0.6006,0.53020287,3735.4634,3.5562236,6.5709286,-128.87134,-946.95044,137.90854,-9.0410004,9.0410004,-0.77486998,508.69934,285.6102,223.08916,490.40491,18.294456,421.84625,329.50269,62.521049,92.34359,0.56145185,0.43854815,0.96403682,0.0359632,0.8292644,0.6477356,298.4176,1.0973923,0.090296842,3.2615368,1.833462,0.98007333,269.15625
mol3221,Clc1cc(Cl)c(NN=C(C#N)c2sc3ccccc3[nH0]2)cc1Cl,214,12,0.5,1,6,3.3886003,8.7402353,1273,35,15,30,56.196987,1.8732328,7,4,0.125,16,32,1,5,0.15625,14,1,14.432168,7.9641018,8.2756701,3.9820509,0,381.67398,23,0,0,15,3,0,0,4,0,0,1,25,16.396976,9.5685492,11.079719,5.6910715,0,0.45137304,5.643856,120,1.5023681,1.3672154,-1.3672154,0.13740793,0.18778595,0,61.226269,20.299505,35.079182,0,0,0,40.949314,125.51055,0,31.038883,0,5.6825762,0,0.98223007,0.63536596,0.017769918,0.017769918,0.36463401,0,314.1037,203.18132,5.6825762,5.6825762,116.60496,0,1.368,-1.368,1.368,-1.368,0.1374269,0.1878655,0.98223007,0.63536596,0.017769918,0.017769918,0.36463401,0,314.1037,203.18132,5.6825762,5.6825762,116.60496,0,0.1374269,0.1878655,17.811199,7.9200001,4.1587901,15.693399,6.9360414,3.6254013,4.7326117,44.907551,13.832449,9.5337896,3,0,0,1,15,32.846104,0,0,9.4210396,241.40077,28.774267,0,5.6751838,0,37.430504,0,47.661102,0.92957383,16.663008,0,119.25085,0,151.48036,9.7884703,0,64.507896,0,17.531321,34.036724,105.85911,2.7567475,148.72362,61.07,0.93349463,319.78629,408.86578,5.3590002,2.4029894,-180.259,-1066.2021,145.53532,-8.8870697,8.8870697,-1.38999,60.840107,13.770722,1.4243524,40.112305,0.00023265609,-2.8579736,-0.23447503,3.4195864,0.38323069,3.7717347,38.687954,3.0217471,-179.28658,-1062.5312,121.03136,-9.2814198,9.2814198,-1.56989,0.5171808,7776.8428,4.5139356,2.4984856,-158.99162,-1032.2006,143.77512,-8.94489,8.94489,-1.59365,575.26691,218.69949,356.56741,565.35516,9.9117527,299.18091,487.78421,137.8679,188.6033,0.38017049,0.61982954,0.98277014,0.017229833,0.52007324,0.8479268,335.87546,1.2111228,6.7241067e-06,4.3574405,1.7379766,0.011299227,315.14062
mol3222,BrC(c1cccc(c1)C=CC(=O)O)=C(Br)C(=O)O,214,10,0.5,1,5,3.1505682,8.0294476,660,24,6,26,45.191883,1.7381493,8,6,0.23076923,6,26,4,8,0.30769232,16,0,12.102947,6.4641018,6.3014736,3.4820509,0,376,18,0,2,12,0,0,0,0,4,0,0,18,13.706742,7.7067423,8.4135914,4.9494896,0,0.50325835,5.1699252,84,2.4406564,1.562615,-1.562615,0.19150116,0.20985915,14.507112,25.592316,2.2522078,0,20.648346,29.416998,0,116.17658,36.764713,0,0,0,27.133842,15.535081,0.67803645,0.679138,0.148142,0.32196358,0.320862,0.17382158,195.29294,195.61021,42.668922,92.734268,92.416977,50.065342,1.563,-1.562,1.563,-1.562,0.19129878,0.20998719,0.67803645,0.679138,0.148142,0.32196358,0.320862,0.17382158,195.29294,195.61021,42.668922,92.734268,92.416977,50.065342,0.19129878,0.20998719,16.055555,7.5555553,5.2674899,15.125349,7.0915327,4.9304876,5.9589949,35.762344,13.241656,7.3541751,4,0,0,4,12,0,0,0,0,191.02216,29.416998,54.267685,3.3274,0,15.490929,47.724434,50.770454,6.37115,3.0551045,0,91.271027,17.643185,91.908188,7.5521598,47.724434,0,50.770454,9.4262543,3.0551045,88.215919,33.134113,91.908188,74.599998,1.1025785,288.02719,341.0188,4.3390002,6.0084996,-157.58388,-820.43628,-100.15388,-10.01958,10.01958,-1.11094,53.679634,5.4985981,-2.2095613,27.771967,0.00939993,-4.8330417,0.08700946,2.6168575,0.48895603,17.695803,29.981527,5.9166913,-157.43071,-813.83997,-108.48551,-9.9079599,9.9079599,-1.0664901,0.79610246,5112.5508,3.6874394,5.7791615,-148.56296,-803.93787,-103.96371,-10.06702,10.06702,-1.5713,491.51154,183.76622,307.74533,311.53116,179.98041,287.22659,480.69821,123.9791,193.47159,0.37387976,0.62612021,0.63382262,0.36617735,0.58437407,0.97799981,287.44839,1.4780419,0.15100725,3.0539258,1.3945718,1.1867449,254.39062
mol3223,O=[N+]([O-])c1ccccc1C=Cc1[nH0]cccc1,214,9,0.44444445,0.80000001,5,3.0377553,7.8614016,558,22,12,27,43.056965,1.5947024,10,3,0.10714286,12,28,2,4,0.14285715,14,0,8.9844265,7.2735028,5.09727,4.0267091,0,226.235,17,0,0,13,0,0,0,2,2,0,0,18,12.087576,8.8031187,8.2708569,5.8745747,0,0.54234898,5.1699252,82,1.7640743,1.1562318,-1.1562318,0.24058558,0.22341023,29.00082,55.589985,0,0,0,6.6995511,0,61.274521,36.764713,0,0,0,39.613625,0,0.79770887,0.60125327,0.17302817,0.2022911,0.39874673,0.029262939,182.63004,137.65286,39.613625,46.313175,91.290352,6.6995511,1.158,-1.156,1.158,-1.156,0.24006909,0.22318339,0.79770887,0.60125327,0.17302817,0.2022911,0.39874673,0.029262939,182.63004,137.65286,39.613625,46.313175,91.290352,6.6995511,0.24006909,0.22318339,13.432098,6.8052931,4,8.699111,4.274087,2.4509082,2.1871033,33.351929,13.50807,6.5346456,1,0,0,0,12,5.6825762,0,0,0,168.81253,47.330151,0,3.1602001,0,23.871145,0,50.935009,5.9423227,0,0,140.71664,35.286369,2.7567475,6.6261401,7.0856161,16.78553,50.935009,5.9423227,2.7567475,140.71664,35.286369,0,58.709999,0.75004905,228.94321,301.62695,3.1719999,3.1506205,-123.67154,-694.75085,81.574928,-9.4320803,9.4320803,-0.89385003,54.468475,4.6464429,-0.557015,34.815296,0.035430167,-5.2430496,0.89154416,2.6802411,0.13534448,11.399519,35.372311,3.204241,-123.87922,-690.41089,83.113747,-9.4842997,9.4842997,-0.86478001,0.89653909,2597.5903,3.388484,3.2537684,-112.82181,-676.62671,64.306503,-9.6079197,9.6079197,-1.0047899,443.95288,239.15471,204.79817,352.62265,91.330231,276.94116,236.74669,34.356541,40.194469,0.5386939,0.4613061,0.79427946,0.20572054,0.62380755,0.53326982,249.24408,1.0433089,0.018596826,3.3787491,1.5364286,0.46076065,216.84375
mol3225,Clc1ccc(NN=C2C(=O)NN=C2C(F)(F)F)cc1,214.5,10,0.5,1,5,3.1541259,8.1847162,744,26,6,25,54.612461,2.1844985,6,3,0.11538462,6,26,3,4,0.15384616,17,0,9.8798637,5.309401,5.303812,2.5713673,0,290.63199,19,0,0,10,1,3,0,4,1,0,0,20,14.043606,6.2151785,8.876029,3.588335,0,0.5023343,5.321928,98,1.8402891,1.7806978,-1.7806978,0.24605274,0.14825472,11.219297,17.061544,0,30.637129,0,12.949531,9.0455017,49.019615,29.581947,0,58.44334,3.8753545,13.566921,0,0.83246696,0.65627468,0.07409627,0.16753304,0.34372532,0.09343677,195.96288,154.48718,17.442276,39.437309,80.913002,21.995033,1.779,-1.78,1.779,-1.78,0.24620573,0.14831461,0.83246696,0.65627468,0.07409627,0.16753304,0.34372532,0.09343677,195.96288,154.48718,17.442276,39.437309,80.913002,21.995033,0.24620573,0.14831461,15.39,6.1854935,3.9861591,12.123375,4.8030062,3.0605929,3.0646656,30.653757,12.866242,6.1565847,3,0,0,2,10,32.409,0,0,18.842079,142.10709,33.048183,0,2.1823001,17.888229,36.420025,23.862217,0,0,33.326015,0,74.073341,0,86.785728,6.4482398,23.862217,78.206352,25.647745,0,24.145582,70.572739,10.772279,39.148643,65.849998,1.0052782,235.40018,289.10602,2.5727601,2.8540568,-188.10516,-959.60455,-67.432823,-9.0991096,9.0991096,-1.50711,56.676624,24.557381,2.5497818,23.514389,0.0002676397,-5.3035746,-0.54622972,2.3008666,0.58871406,6.8499484,20.964607,3.2359374,-186.69646,-953.70367,-92.920547,-9.2849102,9.2849102,-1.66456,0.43443045,4178.2832,3.791641,3.3972347,-167.19516,-920.87177,-87.19989,-9.0207596,9.0207596,-1.6877,452.43808,158.67603,293.76205,394.76505,57.673054,282.28464,522.89648,135.08604,240.61183,0.35071322,0.64928675,0.87252831,0.1274717,0.62391883,1.1557305,248.86877,1.3428956,0.0095185013,3.1622794,1.664057,0.30852085,216.42188
mol3226,O1C2C(=Cc3ccccc3)c3ccccc3C2C2c3ccccc3C(=Cc3ccccc3)C12,214.5,14,0.5,1,7,3.5001128,9.8290081,2923,59,24,57,62.435631,1.0953619,24,2,0.031746034,24,63,2,4,0.063492067,37,0,18.264654,17.856407,11.756873,11.285469,0,424.543,33,0,0,32,0,0,0,0,1,0,0,39,21.777445,21.070339,16.382143,15.565646,0,0.37196004,6.2854023,192,1.1617929,1.6829327,-1.6829327,0.054916102,0.21563016,8.5307722,103.64835,0,0,0,0,0,42.178123,220.58827,0,0,0,0,2.503756,0.99336666,0.70279682,0.0066333581,0.0066333581,0.29720318,0,374.94553,265.27014,2.503756,2.503756,112.17912,0,1.682,-1.683,1.682,-1.683,0.054696791,0.21568628,0.99336666,0.70279682,0.0066333581,0.0066333581,0.29720318,0,374.94553,265.27014,2.503756,2.503756,112.17912,0,0.054696791,0.21568628,22.216963,9.465066,3.8939967,15.525274,6.5341439,2.6644044,3.0740721,73.125031,28.152967,13.291973,1,0,0,0,32,2.503756,0,0,0,355.17233,0,0,7.4298,0,0,23.937187,0,19.113449,0,8.8215923,323.94846,35.286369,0,13.5653,10.999887,0,0,40.872341,6.37115,317.57733,35.286369,0,9.2299995,0.67775631,377.44928,626.39471,7.9000001,1.3780639,-205.63205,-1884.5747,176.59978,-8.7236996,8.7236996,-0.21373001,183.7011,90.744781,1.967369,69.416702,0.32143369,-2.3148165,-2.8187366,8.6397552,0.13705496,17.39716,67.449333,1.116721,-205.83589,-1862.8953,158.58466,-8.7736902,8.7736902,-0.26190001,0.45633471,7172.2456,4.1102357,1.3358881,-192.93683,-1858.9775,165.05772,-8.8710604,8.8710604,-0.33456999,669.8327,379.54935,290.28336,668.77423,1.0584667,638.40198,488.54688,89.265984,149.8551,0.56663305,0.43336695,0.99841982,0.0015801956,0.95307678,0.72935659,461.2211,0.96023291,0.088875547,3.2950499,2.8990541,0.98232037,442.125
mol3227,O=[N+]([O-])c1ccc(cc1)C=C1N=C(OC1=O)c1ccccc1,214.5,13,0.46153846,0.85714287,7,3.4557798,8.5882282,1171,31,12,32,52.78072,1.6493975,10,3,0.088235296,12,34,4,4,0.11764706,18,0,11.300923,8.7735023,6.4577422,4.809401,0,294.26599,22,0,0,16,0,0,0,2,4,0,0,24,15.526733,10.53517,10.63103,6.932653,0,0.46637034,5.5849624,114,1.4543576,1.6707836,-1.6707836,0.19069634,0.15461582,26.718348,46.681892,6.6995511,12.949531,0,6.6995511,14.708499,38.973251,61.274521,0,0,5.6825762,50.001724,0,0.71488404,0.57669437,0.20594111,0.28511599,0.42330563,0.079174876,193.29709,155.93207,55.684299,77.092354,114.45737,21.408051,1.673,-1.67,1.673,-1.67,0.19067544,0.15449102,0.71488404,0.57669437,0.20594111,0.28511599,0.42330563,0.079174876,193.29709,155.93207,55.684299,77.092354,114.45737,21.408051,0.19067544,0.15449102,16.84375,7.7134986,4.3083901,11.113024,4.9781899,2.736289,2.5146704,40.235931,16.382071,7.9020095,2,0,0,0,13,19.249496,0,0,0,166.53006,77.491936,0,2.9393001,0,19.645681,34.862103,50.935009,6.37115,19.542276,0,158.78867,17.643185,2.7567475,8.0144396,41.94772,16.78553,50.935009,9.1278973,2.7567475,158.78867,30.203249,0,84.480003,0.80190885,270.38943,366.95691,3.881,7.4623189,-168.07022,-1002.5247,39.65871,-9.6459303,9.6459303,-1.70205,65.518089,17.446936,-0.91472757,39.164364,0.024690399,-6.8763275,0.4264746,3.4077768,0.40238786,5.0478477,40.07909,7.5707421,-168.42224,-999.14331,24.22172,-9.5385504,9.5385504,-1.68485,1.4281785,5789.564,4.4356055,7.1018758,-153.68001,-979.6051,7.9459901,-9.6637402,9.6637402,-1.73814,522.28821,274.4216,247.86661,372.04694,150.24127,459.10736,413.93726,26.554996,45.170109,0.5254218,0.4745782,0.7123403,0.2876597,0.87903064,0.79254562,293.31735,1.1268488,0.026511533,4.4141912,1.2587299,0.71873462,261.14062
mol3234,BrC(Cc1ccccc1)CC1(C(=O)C2(C)CCC1C2(C)C)C1(CC(Br)Cc2ccccc2)C(=O)C2(C)CCC1C2(C)C,215,15,0.46666667,0.875,8,3.490531,10.562604,4991,91,12,90,112.76733,1.2529703,48,15,0.15789473,12,95,2,15,0.15789473,81,0,29.484177,24.739758,17.972914,15.296878,1,696.60797,42,0,2,38,0,0,0,0,2,0,0,47,30.346724,26.346724,19.681995,17.372595,0,0.3002032,6.5545888,250,1.4597496,2.1442504,-2.1442504,0.068576619,0.13812649,162.08467,42.653858,16.917038,0,0,0,0,74.027588,322.28479,0,0,0,27.133842,0,0.95793867,0.65640217,0.042061333,0.042061333,0.3435978,0,617.96796,423.44623,27.133842,27.133842,221.65556,0,2.1500001,-2.1500001,2.1500001,-2.1500001,0.068372093,0.13767442,0.95793867,0.65640217,0.042061333,0.042061333,0.3435978,0,617.96796,423.44623,27.133842,27.133842,221.65556,0,0.068372093,0.13767442,31.961069,10.78238,4.2620039,30.586496,10.307326,4.0711179,7.5063095,106.59007,56.969936,17.881779,2,0,0,0,38,27.133842,0,0,0,561.59186,16.917038,0,9.8021402,0,11.375222,56.285084,0,15.192742,37.736813,0,176.43184,113.21043,291.86429,17.906,47.724434,0,8.8215923,14.931801,0,327.37909,11.375222,291.86429,34.139999,0.78824025,645.10181,883.75085,9.3079996,6.1421871,-297.966,-3552.3699,25.509001,-9.17033,9.17033,0.09736,475.08929,248.79811,0.14371869,130.60704,0.12525301,-3.9724624,0.34293938,65.569397,0.25628221,29.699171,130.4528,7.0880246,-297.86102,-3451.2869,191.27408,-6.9331102,6.9331102,-2.85776,1.0718744,13700.54,4.4348059,6.6702232,-283.41351,-3507.2649,-3.2417901,-9.3239498,9.3239498,-0.40842,810.30865,447.94427,362.36435,791.6955,18.613142,963.08014,779.08337,85.579903,183.9968,0.55280697,0.44719303,0.97702956,0.022970436,1.188535,0.961465,616.30054,1.0949727,0.198677,3.8286219,2.2292521,1.7065392,636.1875
mol3236,O=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1ccc(O)c(O)c1,215,13,0.46153846,0.85714287,7,3.4276683,9.1198139,1692,41,12,44,70.836075,1.6099108,18,8,0.17391305,12,46,3,8,0.17391305,31,0,14.022431,10.903259,7.9665575,5.5796213,0,354.362,26,0,0,19,0,0,0,2,5,0,0,28,18.681435,12.560114,12.452397,7.6017551,0,0.41210872,5.8073549,134,1.6271856,2.6336725,-2.6336725,0.12188274,0.13565642,19.495708,67.225037,16.917038,17.238026,20.648346,14.708499,17.440542,47.674564,73.529427,0,0,13.566921,13.566921,18.312618,0.71132231,0.48968226,0.13353895,0.28867769,0.51031774,0.15513876,242.0798,166.65045,45.446461,98.243851,173.6732,52.797386,2.6340001,-2.632,2.6340001,-2.632,0.12186788,0.1356383,0.71132231,0.48968226,0.13353895,0.28867769,0.51031774,0.15513876,242.0798,166.65045,45.446461,98.243851,173.6732,52.797386,0.12186788,0.1356383,20.727041,9.4674559,5.2992001,15.334712,6.9134941,3.8336127,4.0775552,51.652275,24.829725,9.508647,4,0,0,4,14,27.133842,0,0,11.365152,191.26006,58.269386,27.133842,2.8310001,86.791954,12.57542,34.862103,0,6.37115,5.9423227,0,141.14548,3.9819686,88.601349,9.3434,58.724319,50.770454,36.0215,26.782297,0,162.07173,12.57542,33.326015,107.89,0.77424359,340.32364,457.68799,2.5899999,3.5906603,-203.62201,-1454.922,-127.08967,-8.8456602,8.8456602,-0.13146999,63.801319,7.9632945,-3.438009,43.322865,0.041401662,-8.9113197,0.29129627,4.0479698,3.5020025,8.1344929,46.760876,3.4691973,-204.1907,-1446.1021,-144.80647,-8.6575403,8.6575403,-0.18906,0.73897356,6062.0259,4.1360455,3.1271555,-187.3766,-1428.5856,-142.48103,-8.9324503,8.9324503,-0.22237,606.95648,361.6824,245.27411,435.23471,171.72177,952.67145,645.56146,116.40829,307.10999,0.59589511,0.40410492,0.71707731,0.28292271,1.5695877,1.0636041,367.73099,1.100877,0.11440361,3.6956222,2.0196965,1.2499926,321.89062
mol3237,Clc1ccc(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)cc1,215,12,0.5,1,6,3.3539572,8.608161,1122,33,15,34,54.344547,1.598369,12,5,0.1388889,16,36,1,6,0.16666667,18,1,12.54155,9.1188021,6.9781256,4.1487174,0,309.75998,22,0,0,16,1,0,0,5,0,0,0,24,15.526733,10.828063,10.685872,6.0244045,0,0.46637034,5.5849624,114,1.5112351,1.539716,-1.539716,0.12777664,0.21099833,47.254147,47.52219,20.299505,26.509127,0,0,0,73.529427,54.091755,0,31.038883,5.6825762,0,0,0.98142511,0.53719455,0.018574905,0.018574905,0.46280548,0,300.24503,164.34264,5.6825762,5.6825762,141.58496,0,1.541,-1.541,1.541,-1.541,0.12783906,0.21090201,0.98142511,0.53719455,0.018574905,0.018574905,0.46280548,0,300.24503,164.34264,5.6825762,5.6825762,141.58496,0,0.12783906,0.21090201,16.84375,7.7134986,3.9256198,11.858095,5.3314066,2.6772456,2.8736513,43.841515,18.158484,8.6481514,3,0,0,1,12,32.846104,0,0,9.4210396,214.76862,37.988766,0,3.9519839,0,39.329597,0,47.661102,2.3279202,16.663008,0,148.93436,0,74.802582,8.8559704,0,66.406982,0,18.929667,28.433857,141.14548,2.7567475,72.04583,66,0.78044242,305.92761,396.90308,3.6170001,1.9624223,-156.88313,-990.59058,176.70523,-8.5158997,8.5158997,-0.93071002,63.703041,12.514513,4.2925997,44.115707,0.0040170518,-2.3348253,0.21049534,3.2881927,0.43022031,3.5701132,39.823109,3.2938035,-156.20546,-987.68524,140.13844,-8.7720299,8.7720299,-1.02377,0.49094781,6088.2544,4.4333673,2.3735244,-138.97627,-961.64789,147.15038,-8.6708097,8.6708097,-1.11509,550.07794,278.67804,271.3999,539.43738,10.640542,429.44284,418.22726,7.2781167,11.215578,0.50661552,0.49338448,0.98065633,0.019343698,0.78069454,0.76030546,317.62439,1.0625845,0.0033481421,4.0533509,1.9372419,0.2345396,291.51562
mol3239,Fc1ccc(NN=C(C#N)C2=NC(=O)C=3C=CC=CC=3=N2)cc1,215,13,0.46153846,0.85714287,7,3.4254341,8.7361698,1280,35,6,32,55.861034,1.7456573,9,4,0.11764706,6,34,7,5,0.14705883,20,1,11.69387,8.6188021,6.6070714,4.3987174,0,306.28,23,0,0,16,0,1,0,5,1,0,0,25,16.233841,10.405413,11.169035,6.357738,0,0.45137304,5.643856,118,1.4999541,1.7375003,-1.7375003,0.1657059,0.15222132,6.6995511,36.331627,29.320351,15.318564,11.190562,12.949531,0,73.529427,31.209358,0,42.404037,11.908636,13.566921,0,0.82556021,0.60689539,0.089567505,0.17443976,0.39310464,0.084872253,234.81291,172.61838,25.475557,49.61565,111.81019,24.140093,1.737,-1.738,1.737,-1.738,0.1658031,0.15189873,0.82556021,0.60689539,0.089567505,0.17443976,0.39310464,0.084872253,234.81291,172.61838,25.475557,49.61565,111.81019,24.140093,0.1658031,0.15189873,17.811199,8.3927336,4.5454545,11.251835,5.1794019,2.7555039,2.5338163,41.020138,15.959863,8.2054958,5,0,0,1,12,52.095604,0,0,9.4210396,169.90549,44.238747,0,2.542484,0,29.763206,23.862217,47.661102,0,53.41964,0,150.26649,0,17.716862,8.5387697,23.862217,96.253532,0,19.787321,29.765995,141.14548,11.874978,0,89.970001,0.80649221,284.42856,379.76807,3.2650001,5.4374247,-173.7623,-1042.2178,133.47079,-8.8531599,9.1796398,-6.2765598,110.67958,16.160379,1.8514851,47.542915,0.0145817,-6.5476236,-0.589414,41.044384,38.177464,6.5067358,45.691433,5.7311416,-173.68599,-1041.7559,93.344917,-9.00354,9.15518,-6.2287698,0.52976936,5548.8374,4.2563925,5.8388662,-154.9993,-1009.5367,108.18413,-9.0202703,9.2349005,-6.31288,545.57928,245.76945,299.80984,455.64551,89.933777,426.90152,521.06946,54.040382,94.167953,0.45047432,0.54952568,0.83515912,0.16484091,0.78247386,0.95507562,304.58429,1.1415048,0.058130208,4.1104584,1.5975066,0.99104005,268.3125
mol3241,ClC=1C(=O)N2NC(=NC2=NC=1C)C(F)(F)F,215,7,0.42857143,0.75,4,2.6719902,7.7180448,402,26,0,20,46.032188,2.3016095,4,2,0.095238097,0,21,4,2,0.095238097,17,0,8.5176764,4,4.403265,1.25,1,252.58299,16,0,0,7,1,3,0,4,1,0,0,17,12.085422,4.3867512,7.3035488,1.5326921,0,0.56510133,5.0874629,88,2.1162205,1.7007445,-1.7007445,0.26565182,0.15714964,12.796158,6.6995511,4.5197463,8.6190128,11.190562,28.631105,9.0455017,18.747677,29.581947,0,41.408482,5.6825762,17.442276,0,0.62960321,0.5806765,0.11897667,0.37039679,0.41932347,0.25142011,122.37257,112.86296,23.124851,71.99202,81.50164,48.867168,1.7,-1.7,1.7,-1.7,0.26588234,0.15705882,0.62960321,0.5806765,0.11897667,0.37039679,0.41932347,0.25142011,122.37257,112.86296,23.124851,71.99202,81.50164,48.867168,0.26588234,0.15705882,12.456747,4.0329218,2.2041523,9.7100315,3.0869164,1.6641309,1.8733785,24.040173,13.319828,4.7335086,3,0,0,1,7,24.932074,0,0,9.4210396,108.28156,46.521217,0,1.1339,17.888229,20.247105,23.862217,0,0,39.828415,0,0,0,117.355,4.9459701,23.862217,81.453194,25.647745,6.2573543,0,0,9.4857969,72.474655,57.060001,1.0979495,194.36459,230.04973,1.42576,0.70525455,-170.23351,-794.8457,-64.171967,-9.3183002,9.3183002,-1.51649,48.802319,26.57077,5.0112162,19.676296,0.00057908631,-3.6301718,-0.6092217,2.1407683,0.44530794,1.0231287,14.66508,1.045276,-168.86287,-794.42224,-111.62366,-9.6574802,9.6574802,-1.77755,0.4679133,2497.3384,3.1443918,1.6072539,-150.48245,-758.67194,-114.42872,-9.1754599,9.1754599,-1.68663,377.99261,130.47981,247.51279,288.52338,89.469223,221.81569,420.77173,117.03297,198.95605,0.34519145,0.65480852,0.76330429,0.23669569,0.58682549,1.1131746,204.69608,1.4021435,0.024998372,2.8133395,1.3350176,0.44481355,180.14062
mol3242,[S+2]([O-])([O-])(O)O.O=C1c2ccccc2[N+]([O-])=C1c1[nH0]cccc1.O=C1c2ccccc2[N+]([O-])=C1c1[nH0]cccc1,215,8,0.875,7,1,2.7446692,8.942873,962,56,24,57,103.20465,1.8106079,18,4,0.06666667,24,60,4,4,0.06666667,32,0,20.595121,14.237604,12.458931,7.7320509,0,546.51599,39,0,0,26,0,0,0,4,8,0,1,42,28.156126,17.087212,18.575388,11.116157,0,0.30819827,6.3923173,204,7.2165047e-09,3.7098846,-3.7098846,0.076578967,0.14803691,58.00164,72.663254,34.047447,0,13.399102,46.828907,0,73.529427,105.54594,0,0,31.782915,27.133842,33.931049,0.69191575,0.54727942,0.18686782,0.30808422,0.45272058,0.12121641,343.78772,271.92319,92.847801,153.07582,224.94035,60.228012,3.7090001,-3.71,3.7090001,-3.71,0.076570503,0.14797844,0.69191575,0.54727942,0.18686782,0.30808422,0.45272058,0.12121641,343.78772,271.92319,92.847801,153.07582,224.94035,60.228012,0.076570503,0.14797844,31.925171,14.450556,8.0946741,23.137547,10.377861,5.7753091,6.156878,71.478271,33.945724,13.987903,10,0,0,2,18,104.44656,0,0,0,266.33502,73.627113,32.016521,2.0337999,45.861504,106.72464,10.28703,53.672276,59.609077,0,0,281.43329,0,5.513495,13.81692,103.9893,79.432564,53.672276,11.884645,5.513495,281.43329,16.888718,10.28703,192.02,0.84541929,496.86353,646.44373,2.454,7.0201974,-310.22281,-2289.6721,-21.6991,-8.8958597,8.8958597,-1.69707,113.21831,48.497021,-6.188273,52.438438,0.21696955,-9.6374273,-1.0542606,4.611414,7.8968892,8.5087271,58.626709,7.4936872,-312.14191,-2271.9233,111.89241,-8.8467798,8.8467798,-2.02336,1.5909864,42262.773,8.7938194,8.039609,-283.44269,-2241.4211,-90.78614,-9.0261803,9.0261803,-1.71533,910.05035,492.89249,417.1579,699.7608,210.28958,1828.1382,1547.6558,75.734589,280.48242,0.54161012,0.45838988,0.76892531,0.23107466,2.008832,1.7006265,543.09369,1.2314119,0.024130248,7.9248815,1.6579167,1.2310443,443.8125
mol3244,ClC(=Cc1cccc(c1)C=C(Cl)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],215,18,0.5,1,9,3.9619591,10.033647,4521,59,18,48,92.951157,1.9364824,12,8,0.16,18,50,6,10,0.2,26,0,19.250832,11.928204,10.44105,6.9521356,0,531.26398,36,0,0,22,2,0,0,4,8,0,0,38,26.568186,14.258784,16.972141,9.8653059,0,0.32203031,6.2479277,184,1.5379801,2.6465263,-2.6465263,0.10807841,0.097609945,24.509808,105.26315,0,0,0,26.798204,0,65.691597,95.928604,0,0,0,135.7242,0,0.64195454,0.65506542,0.29900759,0.35804543,0.34493455,0.059037864,291.39316,297.34439,135.7242,162.5224,156.57117,26.798204,2.6489999,-2.6440001,2.6489999,-2.6440001,0.10796527,0.097579427,0.64195454,0.65506542,0.29900759,0.35804543,0.34493455,0.059037864,291.39316,297.34439,135.7242,162.5224,156.57117,26.798204,0.10796527,0.097579427,30.540167,13.875172,8.25,22.738615,10.237705,6.0486979,6.4664235,61.897514,18.982485,12.563313,0,0,0,0,24,0,0,0,0,282.85162,162.5224,0,6.7932,0,28.342464,0,203.74004,12.7423,0,0,183.43306,35.286369,89.32428,13.33916,28.342464,0,203.74004,12.7423,18.028204,176.43184,35.286369,78.297287,183.28,0.92837578,453.91556,572.25098,8.3030005,5.998466,-308.09885,-2240.2852,126.83088,-10.00345,10.00345,-2.0896101,112.85954,13.635574,-17.483215,54.241955,0.051086962,-7.2051826,2.930234,5.9601736,0.76142937,36.040508,71.725174,6.3755541,-306.98434,-2217.2561,161.62901,-10.02363,10.02363,-2.2738199,1.371739,16598.842,5.5896382,6.0854602,-277.92828,-2193.5596,74.790627,-10.00956,10.00956,-2.10396,745.35272,282.37671,462.97601,436.64209,308.71063,748.01593,1224.1085,180.59929,476.09265,0.37884977,0.6211502,0.58581942,0.41418058,1.0035731,1.6423212,471.85831,1.2707289,0.027767504,5.021173,2.1621535,0.83670735,418.07812
mol3245,O=[N+]([O-])c1ccccc1C=Cc1[nH0]c2ccccc2[nH]1,215,10,0.5,1,5,3.2219841,8.3264742,872,28,15,31,50.168091,1.6183255,11,3,0.090909094,16,33,2,4,0.12121212,15,0,10.484426,8.2735023,6.1013527,4.5653839,0,265.272,20,0,0,15,0,0,0,3,2,0,0,22,13.949383,9.957819,9.7371836,6.6161566,0,0.49991596,5.4594316,104,1.4722539,1.5005689,-1.5005689,0.18537857,0.22548126,12.254904,62.289536,11.190562,8.6190128,0,6.6995511,0,61.274521,49.019615,0,0,5.6825762,33.931049,0.13689101,0.81501234,0.59755361,0.15830664,0.18498763,0.40244636,0.026680999,204.64815,150.04465,39.750515,46.450066,101.05357,6.6995511,1.501,-1.5,1.501,-1.5,0.18520986,0.22533333,0.81501234,0.59755361,0.15830664,0.18498763,0.40244636,0.026680999,204.64815,150.04465,39.750515,46.450066,101.05357,6.6995511,0.18520986,0.22533333,14.917356,6.8400002,3.6213019,9.6172705,4.2968869,2.2319028,2.066216,38.638721,15.261277,7.5647969,2,0,0,2,12,0,0,0,0,164.32152,65.220261,11.365152,3.6415,0,23.871145,16.78553,50.935009,5.513495,0,0,145.43375,35.286369,2.7567475,7.81181,7.0856161,16.78553,67.720535,5.513495,7.0450215,141.14548,35.286369,0,74.5,0.76452851,251.09822,346.97464,3.859,6.7207584,-144.31007,-870.86359,115.67749,-8.7596102,8.7596102,-1.01301,51.316681,4.5364661,-1.2643087,33.996223,0.046135694,-6.4813285,0.40466797,3.0591481,0.25938293,9.2740402,35.260529,6.7946172,-144.55336,-867.6394,99.153343,-8.7087803,8.7087803,-1.0160201,1.2175854,3999.9585,3.883131,6.935401,-130.79207,-848.45569,80.956268,-8.9162903,8.9162903,-1.0748301,497.91296,265.38885,232.52412,403.43784,94.475143,398.34866,348.78619,32.864723,49.562473,0.5330025,0.46699753,0.81025773,0.18974228,0.80003673,0.70049626,280.84232,1.0878769,0.036293574,3.9714148,1.4193379,0.75658917,243.84375
mol3246,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Cc1cccc2OCOc21)C=Cc1cccc2OCOc21,215,14,0.5,1,7,3.690248,9.9029074,3565,55,18,50,82.153709,1.6430742,16,6,0.11111111,18,54,4,8,0.14814815,32,0,17.502831,13.342417,10.112809,6.9641018,0,460.39798,34,0,0,24,0,0,0,2,8,0,0,38,23.656126,15.672997,16.508039,9.8989792,0,0.34983629,6.2479277,184,1.215806,2.8033123,-2.8033123,0.10154677,0.11237843,4.4170794,92.974228,33.834076,42.402546,0,13.399102,0,61.274521,73.529427,0,0,0,67.862099,10.015024,0.7716428,0.53209096,0.19483498,0.22835721,0.46790904,0.033522218,308.43188,212.68106,77.877121,91.276222,187.02704,13.399102,2.8039999,-2.8,2.8039999,-2.8,0.10164052,0.1125,0.7716428,0.53209096,0.19483498,0.22835721,0.46790904,0.033522218,308.43188,212.68106,77.877121,91.276222,187.02704,13.399102,0.10164052,0.1125,25.641273,11.588477,5.7969322,18.307465,8.1830463,4.0616908,4.4062009,61.524689,27.667313,11.760054,0,0,0,0,20,0,0,0,0,263.20908,125.1103,0,5.3011999,43.99955,14.171232,0,147.83824,12.7423,0,0,141.14548,70.572739,26.487207,12.27368,14.171232,43.99955,101.87002,33.716011,5.513495,141.14548,116.54096,0,128.56,0.82768649,399.7081,556.24683,6.3860002,6.0906358,-271.44577,-2033.2297,6.684,-9.1936798,9.1936798,-1.45245,111.01752,17.374758,-2.9543927,56.890705,0.10381916,-12.544535,1.7383217,5.5893273,0.4532479,29.320595,59.845097,6.4426856,-272.12787,-2018.439,-8.7150497,-9.1316996,9.1316996,-1.6053801,1.5250584,12974.785,5.3086414,6.1694422,-249.53011,-1998.0172,-27.46372,-9.2821503,9.2821503,-1.56545,718.25635,404.15482,314.1015,529.82043,188.43588,1133.2501,879.48425,90.053314,253.7659,0.56268883,0.43731117,0.73764813,0.26235187,1.5777795,1.2244712,440.55988,1.1709375,0.049781341,5.0055137,2.0700171,1.1168168,393.1875
mol3247,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Cc1ccc2OCOc2c1)C=Cc1ccc2OCOc2c1,215,16,0.5,1,8,3.8004084,9.8891945,3715,53,18,50,82.153709,1.6430742,16,6,0.11111111,18,54,4,8,0.14814815,32,0,17.502831,13.342417,10.100842,6.9521356,0,460.39798,34,0,0,24,0,0,0,2,8,0,0,38,23.656126,15.672997,16.474367,9.8653059,0,0.34983629,6.2479277,184,1.1665763,2.7799807,-2.7799807,0.10239902,0.11332858,0,92.974228,33.834076,42.402546,0,13.399102,0,90.201408,49.019615,0,0,0,67.862099,10.015024,0.7716428,0.54314172,0.19483498,0.22835721,0.45685828,0.033522218,308.43188,217.09814,77.877121,91.276222,182.60995,13.399102,2.78,-2.7780001,2.78,-2.7780001,0.10251798,0.11339093,0.7716428,0.54314172,0.19483498,0.22835721,0.45685828,0.033522218,308.43188,217.09814,77.877121,91.276222,182.60995,13.399102,0.10251798,0.11339093,25.641273,11.588477,6.123457,18.307465,8.1830463,4.2904744,4.4062009,61.524689,27.667313,11.752577,0,0,0,0,20,0,0,0,0,263.20908,125.1103,0,5.3011999,43.99955,14.171232,0,147.83824,12.7423,0,0,141.14548,70.572739,26.487207,12.27368,14.171232,43.99955,101.87002,33.716011,5.513495,141.14548,116.54096,0,128.56,0.82768649,399.7081,556.24683,6.4640002,6.0459828,-271.44894,-1987.2454,5.0061898,-9.1196604,9.1196604,-1.5720201,109.31042,16.224089,-5.0655684,55.548683,0.076107644,-13.396694,1.5685278,5.9894304,0.81891447,29.903578,60.61425,6.0066981,-272.12778,-1971.5676,-8.66889,-9.1319799,9.1319799,-1.69444,1.1686683,14523.229,5.6164885,6.2054505,-249.53459,-1952.4326,-30.03034,-9.21278,9.21278,-1.6407599,729.13574,386.41238,342.72339,515.88147,213.2543,1074.2264,952.08557,43.688995,122.14085,0.52995944,0.47004056,0.70752454,0.29247543,1.4732872,1.3057727,440.30878,1.1622084,0.023777891,5.2303882,2.2353454,0.80653012,396.14062
mol3249,O=CC=1C(=O)Oc2ccccc2C=1NC,215.5,7,0.42857143,0.75,4,2.5121121,7.5523601,330,25,6,24,38.701141,1.6125475,9,3,0.12,6,25,3,3,0.12,16,0,8.111496,6.3867512,4.4640999,2.8660254,1,203.19699,15,0,0,11,0,0,0,1,3,0,0,16,10.836499,7.4222851,7.2743869,4.0580783,0,0.59002918,5,76,2.1385212,1.329474,-1.329474,0.22824103,0.22222815,21.704248,25.520063,15.092938,18.504883,0,0,14.708499,35.493591,36.764713,0,0,0,29.774488,0,0.77484196,0.51645589,0.15070851,0.22515801,0.48354411,0.074449502,153.08044,102.03279,29.774488,44.482986,95.530632,14.708499,1.326,-1.329,1.326,-1.329,0.22850679,0.22197141,0.77484196,0.51645589,0.15070851,0.22515801,0.48354411,0.074449502,153.08044,102.03279,29.774488,44.482986,95.530632,14.708499,0.22850679,0.22197141,11.484375,4.8884296,2.0978148,7.6561818,3.1536865,1.3171301,1.6096798,28.867138,14.330863,5.5081716,2,0,0,1,8,27.133842,0,0,5.6825762,123.60899,32.370327,0,0.73500001,29.010639,7.7454643,67.869652,0,3.185575,36.082764,0,73.329483,0,5.2434282,5.4120698,47.724434,10.999887,18.01075,11.614578,2.7567475,70.572739,7.7454643,53.042408,55.400002,0.77995437,197.56343,260.5242,1.6390001,8.3768234,-117.04128,-631.63678,-53.010441,-9.4592896,9.4592896,-1.20039,61.822403,15.833241,0.97492713,32.050365,0.12781018,-6.5663633,0.76078314,2.1198068,0.4897559,10.930397,31.075439,6.1921439,-117.34784,-628.79376,-64.134918,-9.4383402,9.4383402,-1.24702,1.2034813,1478.2693,2.6972311,7.1721964,-107.72555,-617.42566,-66.663788,-9.5330095,9.5330095,-1.44644,384.8623,224.70302,160.15927,293.14178,91.720505,297.95621,212.85168,64.543747,85.10453,0.58385301,0.41614696,0.76167971,0.23832032,0.77418911,0.55305934,211.38191,1.0751164,0.046594054,2.3217938,1.8443863,0.50117439,189
mol3253,[Cl+3]([O-])([O-])([O-])[O-].[s+]1c([P+]([O-])(c2ccccc2)c2ccccc2)cc(cc1c1ccccc1)c1ccccc1,215.5,11,0.90909094,10,1,3.2948742,9.792078,2636,55,30,59,96.477356,1.6352094,22,5,0.080645159,30,62,0,5,0.080645159,32,0,21.943226,16.201706,14.934004,9.2974348,0,548.98297,37,0,0,29,1,0,0,0,5,1,1,40,26.304909,19.597801,17.748169,13.565646,0,0.32120815,6.321928,192,2.7287751e-08,2.6628804,-2.6628804,0.15929297,0.25552347,14.463444,113.5515,3.574858,4.1846013,0,5.7051144,19.760618,77.946503,171.56865,14.74075,0,64.77565,0,15.729136,0.79057246,0.68134415,0.15910012,0.20942757,0.31865588,0.05032745,400.0303,344.76071,80.504791,105.97052,161.24014,25.465733,2.665,-2.6630001,2.665,-2.6630001,0.15909943,0.2553511,0.79057246,0.68134415,0.15910012,0.20942757,0.31865588,0.05032745,400.0303,344.76071,80.504791,105.97052,161.24014,25.465733,0.15909943,0.2553511,29.969999,14.0625,8.4930611,24.370609,11.365977,6.8345332,7.4863729,78.429443,40.280556,15.290104,5,0,2,0,30,80.504791,0,34.501369,0,386.50107,3.574858,0,5.4572001,23.146585,0,100.00406,0,0,0,0,399.06519,0,42.286419,14.105,122.43783,0,0,0,11.627947,388.15005,0,42.286419,85.349998,0.80111974,506.00082,685.26959,9.724,23.856731,-272.93356,-2376.3467,326.64532,-9.7501602,9.7501602,-3.2641599,87.560471,5.3731618,-2.378545,65.151665,0.0080557065,-93.468597,-3.2537925,11.916137,24.288242,8.3652449,67.530205,31.563854,-275.02045,-2258.7336,476.98615,-8.9458303,8.9458303,-4.0348501,8.8692846,15921.682,5.3853636,38.579868,-254.00406,-2207.4121,93.283173,-10.61862,10.61862,-4.0222101,885.72601,394.0307,491.69528,705.05817,180.66782,1050.0918,1309.3845,97.664589,259.29272,0.44486749,0.55513251,0.79602289,0.20397711,1.1855719,1.4783179,545.05127,1.1150755,0.14774184,4.244401,2.8991754,1.631429,492.32812
mol3257,Clc1c(Cl)c(C)c(Cl)c(Cl)c1C,216,5,0.2,0.25,4,2.1339197,6.9102907,174,21,6,18,27.548876,1.530493,6,2,0.11111111,6,18,0,2,0.11111111,12,0,9.535574,5,4.767787,2.5,0,243.948,12,0,0,8,4,0,0,0,0,0,0,12,9.4641018,5.4641018,5.4641018,3.1547005,0,0.65002245,4.5849624,60,2.8055034,0.42251524,-0.42251524,0.15115663,0.19338016,25.592316,18.078985,0,0,0,0,0,41.912434,118.32779,0,0,0,0,0,1,0.78583211,0,0,0.21416789,0,203.91153,160.24022,0,0,43.671303,0,0.42399999,-0.42399999,0.42399999,-0.42399999,0.1509434,0.19339623,1,0.78583211,0,0,0.21416789,0,203.91153,160.24022,0,0,43.671303,0,0.1509434,0.19339623,10.083333,3.3950617,1.5625,13.13833,4.5334053,2.12657,4.963448,26.800758,8.2392416,5.4589896,0,0,0,0,12,0,0,0,0,199.64075,0,0,5.0222402,0,0,0,0,6.37115,0,0,14.002426,0,223.24661,5.7315998,0,0,0,6.37115,14.002426,0,0,223.24661,0,1.0099189,203.91153,241.55205,4.8579998,0.0053851646,-112.83683,-494.4982,-11.97396,-9.5555201,9.5555201,-0.58945,36.865379,1.5321732,0.35103133,30.544476,5.984581e-05,-0.57135785,0.74012846,4.2364731,0.1919634,-0.1879316,30.193443,0.0075498344,-109.54218,-486.31927,-7.35427,-10.14305,10.14305,-1.18423,0.0002859965,1827.5753,2.7370896,0.016309507,-100.06872,-481.07852,-16.570601,-9.1313696,9.1313696,-0.51686001,374.56366,112.793,261.77066,374.56366,0,47.82423,110.99076,148.97768,63.166531,0.30113173,0.69886827,1,0,0.12767984,0.29632014,212.05898,1.2543321,0.031728707,2.3660073,1.462922,0.42144632,194.48438
mol3260,O(C)c1cc(ccc1OCc1ccccc1)C=NN=Cc1ccc(OCc2ccccc2)c(OC)c1,216,23,0.47826087,0.91666669,12,4.2760196,9.9933319,5370,51,24,64,92.187347,1.4404273,28,13,0.19402985,24,67,2,15,0.2238806,41,0,20.333939,17.806519,11.508634,8.581892,0,480.564,36,0,0,30,0,0,0,2,4,0,0,39,25.003578,20.760939,17.745846,12.198639,0,0.3281796,6.2854023,178,1.0746585,2.5216904,-2.5216904,0.042225789,0.13694066,49.995316,182.82523,33.834076,0,0,0,0,57.853775,147.05885,0,18.842079,0,0,10.015024,0.97998691,0.467143,0.020013064,0.020013064,0.532857,0,490.40933,233.76973,10.015024,10.015024,266.65463,0,2.52,-2.5179999,2.52,-2.5179999,0.042063493,0.13701351,0.97998691,0.467143,0.020013064,0.020013064,0.532857,0,490.40933,233.76973,10.015024,10.015024,266.65463,0,0.042063493,0.13701351,28.994083,16.184,9.6114893,20.76528,11.471983,6.7639709,6.6171927,76.878204,39.593796,14.312056,2,0,0,0,26,18.842079,0,0,0,417.80289,43.849102,0,6.8476,43.99955,0,34.428715,0,12.7423,104.09375,0,282.29095,0,62.826229,14.3134,0,77.325569,0,33.716011,0,324.14346,0,105.19645,61.639999,0.70556629,500.42435,681.10394,7.8414798,2.0767534,-256.60568,-2005.9126,23.25639,-8.3840704,8.3840704,-0.71169001,131.5239,26.267982,5.4907303,90.926346,0.050549734,-4.7935042,1.9755348,6.6058979,0.33403185,5.6975832,85.435616,1.9375907,-257.18085,-1994.4034,-0.98464,-8.4120302,8.4120302,-0.61379999,0.5543108,27125.846,7.5130458,1.8619865,-237.65033,-1974.4252,20.51329,-8.4983196,8.4983196,-0.80524999,884.97021,586.56891,298.40131,865.85498,19.11524,1478.1537,751.37445,288.1676,726.77917,0.66281205,0.33718798,0.97840011,0.021599868,1.6702863,0.84903932,536.06512,1.0053968,0.018574072,7.6561852,1.7221422,1.0434364,477.98438
mol3261,[O-][N+]=1c2ccccc2C(=NO)C=1c1[nH0]cccc1,216,8,0.5,1,4,2.7661858,8.0763617,548,30,12,27,44.992035,1.6663716,9,2,0.068965517,12,29,2,3,0.10344828,15,0,9.3159046,7.1188021,5.4012256,3.8660254,0,239.23399,18,0,0,13,0,0,0,3,2,0,0,20,12.53517,8.5436058,8.8256989,5.5580783,0,0.53921634,5.321928,96,1.7946612,1.6942908,-1.6942908,0.15632981,0.32416895,29.00082,36.331627,6.6995511,6.6995511,17.023724,6.6995511,0,36.764713,36.764713,10.885262,0,5.6825762,11.166143,16.965525,0.73927617,0.53573918,0.15322489,0.26072386,0.46426085,0.10749897,163.14624,118.22893,33.814243,57.537518,102.45483,23.723274,1.6950001,-1.694,1.6950001,-1.694,0.15634218,0.324085,0.73927617,0.53573918,0.15322489,0.26072386,0.46426085,0.10749897,163.14624,118.22893,33.814243,57.537518,102.45483,23.723274,0.15634218,0.324085,13.005,5.5510206,2.2843544,8.6520796,3.5950408,1.4501083,1.7280322,33.785137,12.776863,6.6087446,4,0,0,1,9,33.533363,0,0,0,133.16751,26.798204,16.965525,1.9046,0,26.345612,25.604103,26.836138,5.9423227,19.399862,0,140.71664,0,2.7567475,6.7241201,4.0465865,36.18539,52.440239,5.9423227,2.7567475,140.71664,5.513495,0,74.230003,0.78559422,220.68375,304.52615,1.987,4.0659752,-132.00769,-778.00555,114.21388,-8.5711498,8.5711498,-1.34071,68.331467,26.052492,2.4248433,35.549244,0.033246942,-13.601654,-0.63506365,1.9717379,0.20626998,5.3598118,33.124401,4.0398078,-132.2551,-776.29712,86.52507,-8.4746704,8.4746704,-1.40289,1.5261359,2239.0813,3.05931,4.0248094,-119.15698,-755.74561,89.404152,-8.7660198,8.7660198,-1.45997,439.6004,268.16751,171.43291,335.67709,103.92331,454.54391,290.40735,96.734589,164.13657,0.61002558,0.38997442,0.763596,0.23640403,1.0339934,0.66061664,244.30074,1.071972,0.033059586,3.1629467,1.6427915,0.57509631,223.17188
mol3262,Clc1ccc(Cl)c(N2C(=O)C3ON=C(C(=O)c4ccc([N+](=O)[O-])cc4)C3C2=O)c1,216,14,0.5,1,7,3.5621996,9.4182386,2236,52,12,38,73.568611,1.936016,9,4,0.097560972,12,41,5,4,0.097560972,24,0,15.75507,9.6961527,8.9064846,5.25876,0,434.19098,29,0,0,18,2,0,0,3,6,0,0,32,20.869514,11.3006,13.790602,7.0993195,0,0.38828552,6,160,1.44577,2.310951,-2.310951,0.11733845,0.12344259,35.503479,49.370419,6.6995511,4.9049287,21.408051,19.649082,0,61.274521,59.163895,10.885262,0,5.9023595,74.631813,0,0.6519931,0.60635912,0.23049714,0.3480069,0.39364088,0.11750977,227.80205,211.85785,80.534172,121.5913,137.53551,41.057133,2.3110001,-2.3080001,2.3110001,-2.3080001,0.11726525,0.12348354,0.6519931,0.60635912,0.23049714,0.3480069,0.39364088,0.11750977,227.80205,211.85785,80.534172,121.5913,137.53551,41.057133,0.11726525,0.12348354,22.203125,8.859375,4.0934258,17.444593,6.8968458,3.1650679,4.1487126,50.153137,18.704863,10.071671,4,0,0,0,15,51.586025,0,0,0,195.76648,94.289642,0,3.0813,3.1243138,26.047543,65.411842,50.935009,31.458588,19.399862,0,130.50351,0,83.810783,10.28599,89.891029,19.399862,58.470116,9.6542244,12.514709,123.50229,18.961926,78.297287,121.86,0.9462319,349.39337,458.86319,3.2219999,3.2618051,-247.60564,-1663.6438,45.319199,-9.7890797,9.7890797,-1.91959,106.92946,39.534904,-5.709599,42.403851,0.28316173,-9.1522045,0.28044355,5.77176,0.44514269,18.655344,48.113449,3.4804921,-246.45538,-1642.8857,7.6974101,-10.15315,10.15315,-1.80788,0.81834996,9450.4541,4.6653681,3.3412323,-223.13991,-1625.0481,-5.2251902,-9.4930496,9.4930496,-1.95077,609.20306,221.38438,387.8187,409.81238,199.3907,511.61932,895.08551,166.43431,383.46622,0.36339998,0.63660002,0.67270237,0.3272976,0.83981735,1.4692729,367.146,1.294583,0.06447842,4.137032,1.6890008,1.0505,335.39062
mol3263,s1cc([nH0]c1C(=NNc1cccc([N+](=O)[O-])c1)C#N)c1ccccc1,216,14,0.5,1,7,3.601625,8.9705801,1695,35,17,36,64.967041,1.8046401,11,6,0.15789473,17,38,2,7,0.18421052,18,1,13.603599,9.2735023,8.0469942,4.7707257,0,349.37399,25,0,0,17,0,0,0,5,2,0,1,27,17.648054,11.242276,12.169035,6.932653,0,0.42433795,5.7548876,126,1.4339402,1.7973061,-1.7973061,0.15170921,0.14373125,31.209358,62.057056,20.299505,35.079182,0,6.6995511,0,14.463444,87.760391,0,31.038883,0,39.613625,0,0.85889637,0.52670711,0.12069193,0.14110364,0.47329286,0.020411707,281.90784,172.87634,39.613625,46.313175,155.34465,6.6995511,1.798,-1.799,1.798,-1.799,0.15183537,0.14341301,0.85889637,0.52670711,0.12069193,0.14110364,0.47329286,0.020411707,281.90784,172.87634,39.613625,46.313175,155.34465,6.6995511,0.15183537,0.14341301,19.753086,9.7962961,5.489603,13.515673,6.5872989,3.6432917,3.5612712,47.258724,18.201277,9.5864143,3,0,0,1,14,32.846104,0,0,9.4210396,206.35771,69.404869,0,4.058084,0,44.516121,0,98.596107,0.92957383,16.663008,0,180.547,0,36.791183,9.6419096,7.0856161,64.507896,50.935009,17.531321,29.344046,174.60468,2.7567475,31.277687,106.89,0.8165679,328.22101,427.85666,3.7590001,5.2398725,-181.73013,-1173.7247,179.10406,-8.8208599,8.8208599,-1.34137,72.551476,15.424973,-0.40006486,48.005928,0.00017576096,-6.9637556,1.3339984,4.0152798,0.71846032,3.7711151,48.405994,6.562479,-183.43001,-1173.2769,171.26965,-9.0885897,9.0885897,-1.4546601,1.3897597,7652.1016,4.6799917,6.1903939,-163.09708,-1140.7626,165.55667,-9.1571503,9.1571503,-1.65724,586.95996,305.65619,281.3038,496.7883,90.171677,549.56982,506.06552,24.352385,43.504284,0.5207445,0.4792555,0.84637511,0.15362492,0.93629861,0.86218065,343.95676,1.0954309,6.2047889e-06,4.371964,2.1088467,0.010890305,318.9375
mol3264,O=C1N(C)c2ccccc2C(NN)=C1,216,6,0.33333334,0.5,4,2.4116273,7.3493161,271,23,6,25,40.068489,1.6027396,11,3,0.11538462,6,26,2,3,0.11538462,18,0,7.8195634,5.8867512,4.2919269,2.6547005,1,189.218,14,0,0,10,0,0,0,3,1,0,0,15,10.129392,6.8449349,6.736382,3.7996597,0,0.61744827,4.9068904,72,2.1290905,1.2818094,-1.2818094,0.19740546,0.24267782,57.197842,28.026482,25.857038,0,0,12.949531,0,12.254904,36.764713,0,0,3.8753545,23.956503,0,0.79698873,0.38256952,0.13854805,0.20301129,0.61743045,0.06446325,160.10098,76.851471,27.831858,40.781391,124.03089,12.949531,1.283,-1.2819999,1.283,-1.2819999,0.19719407,0.2425897,0.79698873,0.38256952,0.13854805,0.20301129,0.61743045,0.06446325,160.10098,76.851471,27.831858,40.781391,124.03089,12.949531,0.19719407,0.2425897,10.515555,4.2448978,1.8834721,7.3285823,2.8670311,1.2417129,1.5008053,29.036722,13.643277,5.3319097,2,0,0,2,7,13.566921,0,0,9.4210396,115.15047,26.348633,21.480953,0.46720001,53.787209,5.2587838,23.862217,0,3.185575,32.897186,0,90.972672,0,2.7567475,5.5152102,23.862217,0,21.012543,3.185575,38.288162,88.215919,5.2587838,32.897186,58.360001,0.73908371,200.88237,256.017,0.57599998,5.7534161,-102.82438,-572.30054,43.543179,-8.5722303,8.5722303,-0.36078,53.074631,11.641942,0.52920103,37.338924,0.00043971118,-3.2207615,0.86770052,3.5570617,0.36507824,-0.33143836,36.809723,4.3326793,-103.04338,-569.78467,35.484631,-8.7163601,8.7163601,-0.57398999,0.59922361,1297.4784,2.6185982,5.4721446,-92.502228,-555.20612,31.617001,-8.5213404,8.5213404,-0.49213001,376.73215,273.69492,103.03722,324.22467,52.507465,351.1506,132.09372,170.6577,219.05687,0.72649741,0.27350259,0.8606239,0.13937612,0.93209618,0.35063034,206.91159,0.98143703,0.021112405,2.3697362,1.966053,0.34432524,192.79688
mol3265,Clc1ccc(cc1Cl)CNC1=CC(=O)c2ccccc2C1=O,216.5,12,0.5,1,6,3.3286493,8.6042671,1109,36,12,33,54.924389,1.6643754,11,3,0.085714288,12,35,3,3,0.085714288,20,0,12.910192,9.3259087,7.391983,5.2462878,1,332.186,22,0,0,17,2,0,0,1,2,0,0,24,15.68987,10.982763,10.558551,7.3409014,0,0.46637034,5.5849624,116,1.5234416,1.406854,-1.406854,0.14535412,0.204147,38.395081,49.862133,8.6190128,8.458519,8.458519,0,0,26.718348,120.43842,0,0,0,27.270733,0,0.87603509,0.60518712,0.094617516,0.12396488,0.39481288,0.029347364,252.4915,174.42749,27.270733,35.729252,113.79327,8.458519,1.406,-1.408,1.406,-1.408,0.14509246,0.20383523,0.87603509,0.60518712,0.094617516,0.12396488,0.39481288,0.029347364,252.4915,174.42749,27.270733,35.729252,113.79327,8.458519,0.14509246,0.20383523,16.84375,7.2664361,3.7530863,13.516343,5.7656736,2.9536927,3.54231,44.318722,15.441277,8.7833958,2,0,0,1,16,27.133842,0,0,5.6825762,221.59647,23.61659,0,4.3650999,18.01075,11.375222,0,0,57.281158,2.7567475,0,148.14668,0,96.73687,8.7372704,47.724434,0,18.01075,12.313473,7.0012131,159.58505,11.375222,78.297287,46.169998,0.8372708,288.22076,396.74857,4.3829999,2.5563502,-170.05724,-1028.1042,0.43623,-8.9957504,8.9957504,-1.38441,62.258183,9.8832817,0.95263696,47.711365,0.0072765411,-3.4586887,1.2949121,3.2884083,0.25333288,0.072936527,46.758728,3.6245246,-168.57341,-1017.001,0.50743997,-9.3550301,9.3550301,-1.3183,0.44447243,6857.4697,4.5435081,1.8262491,-154.59872,-1004.7332,-7.5707102,-9.0945101,9.0945101,-1.4448299,540.88892,251.42426,289.46469,481.87518,59.013744,353.5025,407.56625,38.040432,54.063774,0.46483526,0.53516471,0.89089489,0.10910511,0.65355837,0.75351197,315.59561,1.1665242,0.051700037,4.0053267,1.3402821,0.91071689,284.76562
mol3266,Clc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC,216.5,9,0.44444445,0.80000001,5,2.886682,8.3929443,752,32,6,35,60.863689,1.7389625,15,6,0.16666667,6,36,3,6,0.16666667,27,0,11.952497,8.5938578,6.6184769,4.1118073,0,294.73801,20,0,0,14,1,0,0,2,3,0,0,21,14.698306,9.5769854,9.5409126,5.2676201,0,0.48464775,5.3923173,100,2.156497,1.8267671,-1.8267671,0.17572014,0.17897846,36.811615,50.163494,0,17.238026,0,14.708499,17.440542,51.958797,66.346657,0,0,13.566921,13.566921,2.7775381,0.78192198,0.52082843,0.10510747,0.218078,0.47917157,0.11297053,222.51859,148.21684,29.911381,62.060421,136.36218,32.14904,1.826,-1.826,1.826,-1.826,0.17579408,0.17907995,0.78192198,0.52082843,0.10510747,0.218078,0.47917157,0.11297053,222.51859,148.21684,29.911381,62.060421,136.36218,32.14904,0.17579408,0.17907995,16.371881,7.3198571,3.8144045,13.542557,5.9903288,3.0971737,4.0562186,41.427895,21.970104,7.7088389,2,0,0,2,12,27.133842,0,0,11.365152,189.32768,41.352348,0,2.6528001,36.0215,12.57542,34.862103,20.926258,3.185575,5.9423227,0,74.073341,3.9819686,129.66289,7.5644398,58.724319,0,36.0215,13.109866,3.5006065,70.572739,33.501678,105.80067,67.43,0.80517453,284.57901,366.05481,2.3139999,3.0936635,-162.51904,-1066.2859,-84.429939,-9.21488,9.21488,-0.13548,41.343624,9.3523664,-6.0266776,26.413021,0.11474633,-4.0939422,0.55013275,2.9316146,0.76261091,1.9817429,32.439697,2.9953208,-162.08153,-1056.0474,-87.605453,-9.4713202,9.4713202,-0.40018001,0.60768908,2707.4165,3.0308154,3.1539071,-147.97209,-1043.4635,-94.714081,-9.0452604,9.0452604,-0.27994001,491.59589,289.21353,202.38232,416.33282,75.263062,528.10394,369.55014,86.831215,158.5538,0.58831567,0.41168436,0.84690052,0.15309945,1.0742644,0.75173563,301.64001,1.0882215,0.18165943,2.5831816,2.1333814,1.1009914,270.84375
mol3267,Clc1ccc(OC(=O)c2ccc(cc2)C(=O)Oc2ccc(Cl)cc2Cl)c(Cl)c1,216.5,17,0.47058824,0.8888889,9,3.8106024,9.2777872,2400,43,18,38,63.763401,1.6779842,10,6,0.15000001,18,40,2,6,0.15000001,20,0,16.94207,10.773502,9.2899666,5.7974348,0,456.108,28,0,0,20,4,0,0,0,4,0,0,30,20.258783,12.84457,13.329408,8.2323132,0,0.38983503,5.9068904,144,1.3998573,1.7668883,-1.7668883,0.16911663,0.15421161,13.456573,51.693352,16.917038,0,0,29.416998,0,122.54904,118.32779,0,0,0,32.141354,0,0.83990115,0.7100563,0.083592132,0.16009885,0.28994367,0.076506719,322.94379,273.01819,32.141354,61.558353,111.48396,29.416998,1.77,-1.766,1.77,-1.766,0.16892655,0.15402038,0.83990115,0.7100563,0.083592132,0.16009885,0.28994367,0.076506719,322.94379,273.01819,32.141354,61.558353,111.48396,29.416998,0.16892655,0.15402038,22.68,10.346939,6.25,20.012012,9.0855007,5.469099,6.4935412,53.795929,18.360069,11.037341,2,0,0,0,20,27.133842,0,0,0,298.90881,51.341549,0,6.8438001,21.999775,15.490929,0,0,54.095581,0,0,190.43427,0,167.08144,11.0643,47.724434,21.999775,0,16.858006,14.002426,176.43184,15.490929,156.59457,52.599998,0.92109495,384.50214,495.18021,7.5339999,1.7097594,-237.33656,-1486.2316,-80.538277,-9.7139502,9.7139502,-1.2985801,88.415161,13.349185,-1.2058333,57.965824,0.051564083,-1.9623182,1.5555118,4.6027522,0.16805132,10.890322,59.171658,1.6377438,-234.30489,-1467.624,-92.99511,-9.8678398,9.8678398,-1.38664,0.21808176,15719.287,5.8706012,2.0439034,-215.23134,-1454.5082,-84.683701,-9.3845501,9.3845501,-1.29993,684.35376,221.06001,463.29373,628.49091,55.86285,391.27621,818.1767,242.23372,426.90051,0.3230201,0.6769799,0.91837138,0.081628613,0.57174557,1.1955465,403.93546,1.2370079,0.042486232,5.2142577,1.1948452,1.0747726,368.71875
mol3268,O=C(N)NN=C1CC(C)CCC1C(C)C,216.5,7,0.42857143,0.75,4,2.7565129,7.5193667,378,19,0,36,51.07,1.418611,21,7,0.19444445,0,36,2,8,0.22222222,34,0,9.7861834,7.8533711,5.6223702,4.4323573,1,211.30899,15,0,0,11,0,0,0,3,1,0,0,15,11.422285,8.0080719,7.0029078,4.5317106,0,0.56650949,4.9068904,70,2.4722812,1.3717197,-1.3717197,0.24325843,0.25561452,83.476501,0,0,25.857038,0,0,17.440542,26.103939,56.243034,0,9.4210396,17.442276,0,6.6511192,0.82882166,0.47751221,0.099298723,0.17117833,0.52248782,0.071879603,201.10155,115.8614,24.093395,41.533936,126.77408,17.440542,1.369,-1.374,1.369,-1.374,0.2439737,0.2554585,0.82882166,0.47751221,0.099298723,0.17117833,0.52248782,0.071879603,201.10155,115.8614,24.093395,41.533936,126.77408,17.440542,0.2439737,0.2554585,13.066667,5.915,4.1652894,11.49184,5.15096,3.5980661,3.9462671,37.464653,23.915346,6.0361009,2,0,0,2,9,22.987961,0,0,27.163528,142.27646,24.140093,0,2.1029,50.785416,7.5867038,0,0,13.232388,16.663008,0,0,56.605217,123.84026,6.1497102,23.862217,16.663008,31.120617,0,32.897186,56.605217,7.5867038,99.978043,67.480003,0.6827473,242.63548,309.49811,2.0090001,5.2421994,-114.45166,-736.07941,-33.656349,-9.1446199,9.1446199,0.91311997,31.637367,11.25009,-3.7998371,16.688818,0.0032154662,-3.6937485,0.46032181,3.1295884,0.5773024,0.10533424,20.488655,4.8814011,-114.84418,-730.22064,-23.686411,-9.5582104,9.5582104,0.61729002,0.71282113,1883.3516,2.9854288,5.2523413,-104.41869,-718.19543,-32.65683,-9.1784,9.1784,0.56156999,447.43378,337.35846,110.07531,384.3812,63.052563,461.84372,151.24348,227.28314,310.60025,0.75398523,0.24601476,0.85907954,0.14092043,1.0322058,0.33802429,263.6058,0.92927754,0.16031031,2.3742201,2.1275802,0.95060855,227.39062
mol3269,Brc1cccc2c1cccc2C(=O)Nc1ccccc1,216.5,10,0.5,1,5,3.1183503,8.3482971,811,31,16,32,47.49358,1.4841744,12,3,0.088235296,17,34,1,3,0.088235296,16,0,12.223063,9.350853,7.0848222,5.3987174,0,326.19299,20,0,1,17,0,0,0,1,1,0,0,22,13.949383,11.242276,9.7540197,7.7828231,0,0.49991596,5.4594316,104,1.5987163,1.2272332,-1.2272332,0.20933937,0.26248306,11.160298,46.919247,0,8.6190128,0,12.949531,0,97.061546,85.784325,0,0,0,13.566921,0.13689101,0.90349907,0.71162659,0.049615938,0.096500933,0.28837338,0.046884995,249.54443,196.54968,13.703812,26.653343,79.648087,12.949531,1.229,-1.227,1.229,-1.227,0.20911311,0.2624287,0.90349907,0.71162659,0.049615938,0.096500933,0.28837338,0.046884995,249.54443,196.54968,13.703812,26.653343,79.648087,12.949531,0.20911311,0.2624287,14.917356,6.8400002,3.4425001,11.508739,5.1993446,2.5884554,2.9918947,42.873516,16.026484,8.4864588,1,0,0,1,16,13.566921,0,0,5.6825762,226.39612,19.649082,0,4.9278998,0,23.269535,0,0,27.047791,0,0,202.27606,0,48.710842,8.6767197,23.862217,0,0,3.185575,28.968531,194.07503,5.2587838,45.954094,29.1,0.84343451,276.19778,386.74371,4.875,2.7050285,-139.68196,-869.64026,46.748291,-8.8359404,8.8359404,-0.96193999,68.651009,5.2204299,-0.74808848,49.11599,0.003396837,-2.9858382,0.75479722,5.7909927,0.13842167,7.7654037,49.864079,2.5534239,-139.55966,-862.1012,43.869228,-8.7311296,8.7311296,-1.01673,0.42054197,5415.416,4.0745401,2.6611931,-130.40126,-853.58112,43.436211,-8.7785597,8.7785597,-1.03404,520.57721,222.70575,297.87149,496.66953,23.907692,273.70535,365.48831,75.165733,91.782944,0.42780539,0.57219458,0.95407462,0.045925353,0.52577281,0.70208275,300.88513,1.1786559,0.063159041,3.5675967,1.6336963,0.89658922,276.75
mol3270,[Cl+3]([O-])([O-])([O-])[O-].[Cl+3]([O-])([O-])([O-])[O-].[N+]1(C)C(=CC(c2ccccc2)c2ccc([N+](C)C)cc2)CCC2CCCCC12,216.5,13,0.92307693,12,1,3.4354639,9.3951244,2063,46,12,74,123.17081,1.6644704,36,7,0.093333334,12,75,1,8,0.10666667,62,0,23.281967,16.748194,14.834996,8.8430414,0,575.48596,38,0,0,26,2,0,0,2,8,0,0,39,28.509861,18.35516,17.631031,10.898979,0,0.30322024,6.2854023,188,2.0233689e-08,3.2908218,-3.2908218,0.10758271,0.094058804,77.118034,158.16975,13.399102,0,0,0,17.238026,67.285728,94.485641,29.481501,0,129.5513,0,0,0.74981755,0.54676712,0.22080259,0.25018248,0.45323288,0.029379873,439.93976,320.80417,129.5513,146.78934,265.9249,17.238026,3.2909999,-3.2909999,3.2909999,-3.2909999,0.10756609,0.09419629,0.74981755,0.5049935,0.22080259,0.25018248,0.4950065,0.029379873,439.93976,296.29437,129.5513,146.78934,290.43472,17.238026,0.10756609,0.09419629,34.202499,15.851901,13.483948,31.766146,14.692414,12.479693,12.282141,82.740547,53.019451,14.358534,8,0,4,0,26,129.5513,0,29.481501,0,399.64951,13.399102,0,2.3952999,6.2486277,0,203.9901,0,10.781946,101.44831,4.4107962,176.43184,113.21043,2.7567475,12.26394,206.25674,0,4.4107962,17.520662,2.7567475,289.64227,0,98.691559,145.44,0.80743289,586.72906,712.73541,9.4239998,179.11519,-325.59323,-2498.3728,647.90839,-7.48874,7.48874,-4.43574,114.36089,11.47835,29.849354,95.972816,0.035051689,-217.17192,1.2274468,9.7293482,16.83651,-4.0821304,66.123459,173.39314,-324.65714,-2511.6917,833.6261,-7.1426001,7.1426001,-4.52069,39.947235,66906.133,10.782404,186.44199,-300.38055,-2453.3506,73.520248,-10.06257,10.06257,-4.96841,1032.3817,546.48615,463.68039,675.59253,356.78918,1798.4858,1525.9722,82.805748,272.5137,0.52934504,0.44913658,0.6544019,0.34559813,1.7420745,1.4781084,598.4762,1.2245197,0.028281083,7.8571601,2.4517653,1.3213371,469.96875
mol3272,O=C1C(C)C2CC(O)C3C11C2OC(OC1CC1C(C)(C)CCC(O)C31C)(C)C,216.7,8,0.375,0.60000002,5,2.8145432,9.4077826,1500,71,0,64,82.231133,1.2848614,36,8,0.11764706,0,68,1,8,0.11764706,67,0,18.066401,15.947229,11.131721,9.5315466,0,392.53598,28,0,0,23,0,0,0,0,5,0,0,32,20.438793,16.02458,12.870534,9.6148796,0,0.40790597,6,178,1.7399036,2.1930392,-2.1930392,0.095666423,0.17849688,127.96158,36.681259,8.458519,1.1085443,20.648346,0,0,72.300606,74.990707,0,0,0,13.566921,20.542593,0.85446769,0.48211682,0.090654328,0.14553232,0.51788318,0.054878,321.50122,181.40083,34.109512,54.757858,194.85825,20.648346,2.1949999,-2.194,2.1949999,-2.194,0.095671982,0.17821331,0.85446769,0.48211682,0.090654328,0.14553232,0.51788318,0.054878,321.50122,181.40083,34.109512,54.757858,194.85825,20.648346,0.095671982,0.17821331,19.933594,5.6177287,2.1823347,19.284231,5.4278493,2.1066766,3.7382824,68.494545,44.145451,10.368121,5,0,0,2,22,18.574432,0,0,0,283.46146,8.458519,27.133842,2.9158001,50.770454,5.6876111,71.736588,0,17.643185,0,0,0,75.473625,199.95609,10.32686,45.861992,50.770454,17.643185,25.874598,0,75.473625,5.6876111,199.95609,75.989998,0.7191506,376.25909,545.83276,3.26,4.0535951,-218.71144,-2144.6387,-216.7357,-10.0181,10.0181,0.84942001,157.46634,44.009342,-9.9233818,59.679058,0.012464359,-1.6181378,1.1052078,16.723925,2.8470767,35.936337,69.60244,3.9125502,-219.41681,-2098.8066,-131.77847,-10.40503,10.40503,0.67061001,0.70950282,4161.4629,3.2559917,4.1593323,-205.95157,-2114.3289,-208.5079,-10.30067,10.30067,0.73856997,569.69196,410.01239,159.67957,488.94919,80.74279,899.97723,350.33698,250.33282,549.6402,0.71970892,0.28029108,0.85826939,0.14173061,1.5797611,0.61495858,394.61682,1.0026462,0.26507309,2.7315512,2.0693085,1.406346,391.5
mol3275,O=C1N(N(C)c2cc(N3CCCC3)cc(c21)c1ccc(OC)cc1)c1ccccc1,217,13,0.46153846,0.85714287,7,3.3904297,9.5584822,2275,52,18,55,79.027084,1.4368562,25,6,0.10169491,18,59,1,6,0.10169491,40,0,17.337418,15.17928,10.377344,7.3867512,1,399.49399,30,0,0,25,0,0,0,3,2,0,0,34,20.664562,17.225405,14.669035,9.9158163,0,0.38632196,6.0874629,166,1.3807918,1.8800981,-1.8800981,0.14667432,0.18504989,128.23979,83.781563,0,0,0,12.949531,0,95.349129,61.274521,0,0,0,13.566921,2.503756,0.92702353,0.43427065,0.040412579,0.072976477,0.56572938,0.032563902,368.64502,172.69432,16.070677,29.020208,224.97089,12.949531,1.88,-1.883,1.88,-1.883,0.14680851,0.18481147,0.92702353,0.43427065,0.040412579,0.072976477,0.56572938,0.032563902,368.64502,172.69432,16.070677,29.020208,224.97089,12.949531,0.14680851,0.18481147,21.82526,9.469388,4.1991668,15.824941,6.784061,2.9828465,3.5785787,65.573822,34.824177,11.769547,1,0,0,0,20,13.566921,0,0,0,322.29294,44.01046,0,4.974,20.127785,5.2587838,0,36.879158,27.047791,68.281059,0,200.44618,37.736813,13.513671,12.15315,23.862217,10.999887,9.1278973,8.4290028,14.641393,231.81184,42.137939,68.281059,36.02,0.70486504,397.66522,566.7666,4.723,6.1283131,-208.27087,-1729.0031,80.333969,-8.4133701,8.4133701,-0.16817001,134.93066,49.177589,-0.56377923,63.203728,0.48338717,-4.7477427,0.45712876,6.7298326,0.18682534,14.879,63.767506,5.3167944,-208.73964,-1717.1879,39.679642,-8.5652103,8.5652103,-0.24547,0.80856985,7941.2891,4.4585166,4.7290106,-191.64845,-1696.4764,27.3351,-8.6147099,8.6147099,-0.39326999,698.60797,507.86905,190.73892,664.14667,34.461315,954.79382,359.16141,317.13013,595.63245,0.72697288,0.27302712,0.95067143,0.049328543,1.366709,0.51411009,432.55414,0.99260873,0.06206239,3.6232913,3.3774276,0.90264606,402.46875
mol3279,Cl.NCCc1ccccc1,217,6,1,0,0,2.3334491,5.9761019,94,8,6,22,31.087946,1.4130884,12,3,0.14285715,6,21,0,3,0.14285715,15,0,6.6030602,4.8009648,3.1724854,2.7642369,0,157.644,10,0,0,8,1,0,0,1,0,0,0,9,6.5270977,5.5270977,4.4318519,3.7247448,0,0.68007702,4.1699252,38,3.7718564e-08,0.84127498,-0.84127498,0.1728325,0.39186966,17.061544,21.326929,25.21139,0,0,0,0,24.102179,61.274521,36.07946,0,0,0,6.6511192,0.96530581,0.66824466,0.034694165,0.034694165,0.33175531,0,185.05602,128.10728,6.6511192,6.6511192,63.599865,0,0.84100002,-0.84299999,0.84100002,-0.84299999,0.1724138,0.39145908,0.96530581,0.66824466,0.034694165,0.034694165,0.33175531,0,185.05602,128.10728,6.6511192,6.6511192,63.599865,0,0.1724138,0.39145908,10,5.7600002,3.7024794,8.9915152,5.1117578,3.2507226,4.5962448,25.361517,12.878484,4.7470026,1,0,0,1,9,0,0,0,0,158.52769,0,17.742489,1.9897701,32.897186,0,0,18.439579,3.185575,18.868406,0,88.215919,0,52.501492,4.61654,0,0,0,3.185575,32.897186,107.08433,18.439579,52.501492,26.02,0.71300292,191.70714,221.09866,2.3440001,1.4585562,-76.798256,-361.00891,-13.2021,-9.6636496,9.6636496,0.1758,14.795299,0.58754504,0.32429606,15.122867,0.004102713,-0.25124666,-0.0054500895,3.9599495,2.387712,-4.8737159,14.798571,1.4224068,-76.104607,-355.41562,2.25613,-9.5453901,9.5453901,-0.034529999,0.19487958,1048.0513,2.5784135,1.4738827,-69.916412,-351.60382,-5.4152999,-9.4962997,9.4962997,0.02115,371.28159,204.02296,167.25864,355.27106,16.010553,171.58331,140.99904,36.76432,30.584276,0.54951,0.45048997,0.95687759,0.0431224,0.46213794,0.37976304,208.93684,0.94601178,0.22967966,2.2886431,1.1275305,1.0968301,166.64062
mol3281,O=[N+]([O-])c1ccc(cc1)C=NNC(=O)N,217,10,0.5,1,5,3.1432476,7.4500527,438,17,6,23,43.287037,1.8820451,8,5,0.2173913,6,23,3,6,0.26086956,14,0,7.5832739,4.3867512,3.9234025,2.1100423,0,208.177,15,0,0,8,0,0,0,4,3,0,0,15,11.259149,5.2675848,7.0922241,3.0412414,0,0.56650949,4.9068904,68,2.1118143,1.6178527,-1.6178527,0.20625085,0.21672645,24.509808,42.10088,0,25.857038,0,6.6995511,17.440542,26.718348,0,0,9.4210396,17.442276,33.931049,6.6511192,0.61017275,0.44675756,0.27529529,0.38982728,0.55324244,0.11453198,128.60712,94.163834,58.024445,82.164536,116.60782,24.140093,1.619,-1.619,1.619,-1.619,0.20630018,0.2168005,0.61017275,0.44675756,0.27529529,0.38982728,0.55324244,0.11453198,128.60712,94.163834,58.024445,82.164536,116.60782,24.140093,0.20630018,0.2168005,13.066667,6.5540166,5.04,8.9004564,4.3282204,3.2443268,2.5682092,26.220345,10.959656,5.1166697,2,0,0,2,7,22.987961,0,0,27.163528,89.770058,58.07114,0,0.597,50.785416,11.915572,17.214357,50.935009,3.185575,16.663008,0,70.572739,0,26.618963,5.34095,30.947832,16.663008,68.823235,3.185575,35.653934,70.572739,4.8299561,17.214357,113.3,0.8587895,210.77165,242.40749,1.2539999,9.2946491,-126.56775,-614.28735,37.003719,-9.5100803,9.5100803,-1.29767,34.194042,7.171659,-5.0184441,20.689369,0.00042687578,-11.592976,1.1922455,1.7979791,0.62726104,3.3423603,25.707813,8.9698601,-126.88678,-613.23846,40.289688,-9.6091003,9.6091003,-1.44347,1.5088484,2837.4104,3.6918557,9.1981077,-112.60726,-593.07111,19.871071,-9.5491695,9.5491695,-1.41011,409.4342,237.30734,172.12686,250.86496,158.56924,384.20059,278.67337,65.180489,105.52721,0.57959825,0.42040175,0.61271125,0.38728872,0.93836957,0.68063045,217.51576,1.1502484,1.6022141e-05,3.4923501,1.2868699,0.013979062,180.98438
mol3282,O=[N+]([O-])c1cc(cc([N+](=O)[O-])c1CCNC(=O)c1ccccc1)CCNC(=O)c1ccccc1,217,19,0.47368422,0.89999998,10,3.9541247,9.8697138,3988,51,18,56,93.555504,1.670634,22,12,0.20689656,18,58,4,12,0.20689656,36,0,18.100548,13.75663,10.47604,7.6831746,0,462.46198,34,0,0,24,0,0,0,4,6,0,0,36,24.501425,15.93251,16.363081,10.415816,0,0.33644459,6.1699252,168,1.4841007,2.8797848,-2.8797848,0.097590469,0.12211738,98.135941,59.2407,2.2085397,17.238026,0,39.298164,0,59.92947,73.529427,0,0,0,94.995941,0.27378201,0.69749826,0.51417023,0.21416146,0.30250171,0.48582977,0.08834026,310.2821,228.72861,95.269722,134.56789,216.12137,39.298164,2.882,-2.8789999,2.882,-2.8789999,0.097501732,0.12226468,0.69749826,0.51417023,0.21416146,0.30250171,0.48582977,0.08834026,310.2821,228.72861,95.269722,134.56789,216.12137,39.298164,0.097501732,0.12226468,28.569445,14.666667,8.8177776,20.234215,10.270559,6.1257,6.1122561,66.121445,29.798553,12.448225,2,0,0,2,22,27.133842,0,0,11.365152,278.80817,107.16026,0,3.4479401,36.0215,24.688799,0,138.74918,60.466732,37.736813,0,211.71822,0,5.513495,12.47092,61.895664,0,137.89151,12.7423,5.513495,249.45502,47.396725,0,149.84,0.78632784,444.84998,588.12872,4.1960001,8.0060225,-265.32739,-2090.3633,13.36319,-9.7642097,9.7642097,-1.56742,90.717529,10.885556,-8.1767483,58.955418,0.10049584,-9.1473703,2.4934042,6.4128337,1.8315568,11.869823,67.132164,6.5637155,-265.92297,-2066.9353,40.591061,-9.6198101,9.6198101,-1.60189,1.4191825,13548.616,5.4126439,7.9158444,-242.27026,-2052.0229,-13.57209,-9.3685303,9.3685303,-1.76451,746.70782,400.03592,346.67191,548.80383,197.90402,1152.9036,998.06842,53.364021,154.83513,0.53573287,0.46426713,0.73496461,0.26503542,1.5439821,1.3366251,468.17892,1.0885861,0.056986798,5.1844559,2.147222,1.2376285,424.82812
mol3285,S=C(NC1CCCCC1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,217.5,10,0.5,1,5,3.2007303,8.9017506,1295,38,6,57,73.771057,1.2942291,33,12,0.20689656,6,58,1,12,0.20689656,51,0,16.939543,14.767585,9.5958519,8.2211971,0,347.56699,24,0,0,21,0,0,0,1,1,0,1,25,18.120956,15.413849,10.998037,9.0268402,0,0.42571631,5.643856,126,2.104569,1.4162378,-1.4162378,0.15346058,0.25366712,126.84216,16.989292,40.003525,0,10.324173,0,0,57.213665,138.59001,0,0,0,0.13689101,7.7675405,0.95418423,0.5120002,0.019867007,0.045815796,0.48799983,0.025948787,379.63864,203.7081,7.9044313,18.228603,194.15915,10.324173,1.4220001,-1.415,1.4220001,-1.415,0.15260197,0.25371024,0.95418423,0.5120002,0.019867007,0.045815796,0.48799983,0.025948787,379.63864,203.7081,7.9044313,18.228603,194.15915,10.324173,0.15260197,0.25371024,20.313601,7.7091413,5.25,18.885275,7.143404,4.8531656,5.6210475,63.766171,37.875832,10.480599,2,0,0,2,19,31.384512,0,0,5.6825762,300.43533,17.134132,13.566921,5.3569999,43.395977,0.71334887,3.9819686,0,9.5567245,0,0,35.286369,94.342026,250.39154,10.72165,0,25.385227,18.01075,18.782122,0,129.6284,0.71334887,245.14812,64.349998,0.66740423,397.86725,520.77435,6.1329999,6.1779299,-167.64943,-1459.8353,-48.578949,-8.3065996,8.3065996,-0.091750003,87.123383,10.886239,-0.69605958,51.880161,0.016623994,6.3321662,1.2033125,9.8570948,0.19516684,13.279953,52.576221,5.2582483,-169.58655,-1444.6176,7.6697998,-8.8320398,8.8320398,-0.38973001,0.30365741,4792.0039,3.7131228,6.8585057,-157.84114,-1438.0743,-39.598282,-8.5148001,8.5148001,-0.62876999,629.28204,496.86707,132.41498,618.22498,11.057089,706.54498,187.36719,364.45209,519.1778,0.78957772,0.21042231,0.98242903,0.017570958,1.1227795,0.29774755,415.27155,0.92257839,0.15053791,3.2218409,2.3893995,1.2500489,376.73438
mol3286,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NCC(O)CO)C,217.5,12,0.5,1,6,3.2908034,9.1375904,1576,45,12,46,71.206726,1.5479723,20,9,0.1875,12,48,3,10,0.20833333,33,0,14.332032,11.687716,8.2673426,6.0545306,0,352.38998,26,0,0,20,0,0,0,2,4,0,0,28,18.681435,13.396976,12.540913,8.1935062,0,0.41210872,5.8073549,134,1.7750913,2.4528177,-2.4528177,0.10909313,0.15998109,21.704248,116.83011,0,0,30.972517,12.949531,0,55.51239,73.529427,0,0,0,19.249496,23.30262,0.75575745,0.4846597,0.12018663,0.24424258,0.51534033,0.12405594,267.57617,171.59393,42.552116,86.474167,182.45641,43.92205,2.4530001,-2.454,2.4530001,-2.454,0.10925397,0.1597392,0.75575745,0.4846597,0.12018663,0.24424258,0.51534033,0.12405594,267.57617,171.59393,42.552116,86.474167,182.45641,43.92205,0.10925397,0.1597392,20.727041,9.4674559,4.54321,14.99578,6.7537656,3.2084024,3.8953071,53.943859,26.122141,9.8332748,5,0,0,3,15,19.249496,0,0,0,226.91849,41.506702,40.700764,2.4481001,53.894768,8.0155315,30.330866,64.75106,3.185575,19.971104,0,164.03209,0,38.839512,10.06474,23.862217,67.555984,28.509541,12.839799,10.756924,158.78867,47.381367,33.326015,93.360001,0.74409854,354.05035,473.57971,1.603,6.353847,-196.45987,-1445.5729,-80.723846,-8.9215498,8.9215498,-0.91575003,108.14783,9.8348198,1.2113519,60.502808,0.10902499,-3.593307,2.049504,5.6726074,2.009726,29.979065,59.291458,4.9059291,-196.97157,-1437.7471,-92.584808,-8.9264202,8.9264202,-0.92234999,0.80941772,6147.2305,4.1766491,6.3013997,-181.10071,-1417.7883,-94.688431,-8.8438597,8.8438597,-0.9558,610.39209,384.88568,225.50644,473.21472,137.17738,944.12457,553.39282,159.37924,390.73178,0.6305548,0.3694452,0.77526349,0.22473648,1.5467509,0.90661854,370.75522,1.0389239,0.084316023,3.9290352,2.1168957,1.1408826,339.1875
mol3289,Cl.S=C(N)NCc1ccc([N+](=O)[O-])cc1,217.5,9,1,0,0,2.9890025,7.2583089,347,16,6,25,52.122238,2.0848894,10,5,0.20833333,6,24,2,5,0.20833333,16,0,9.3070583,4.5165076,4.2682767,2.1749206,0,247.70599,15,0,0,8,1,0,0,3,2,0,1,14,10.552042,5.2675848,6.5922241,3.0412414,0,0.54200274,4.8073549,64,9.1269612e-08,1.3898956,-1.3898956,0.1950812,0.21799885,46.232906,21.089579,65.214912,0,0,6.6995511,0,15.375164,24.509808,36.07946,0,0,34.06794,6.6511192,0.81471348,0.45593658,0.15910827,0.18528652,0.54406339,0.026178258,208.50183,116.68349,40.719059,47.41861,139.23695,6.6995511,1.391,-1.3890001,1.391,-1.3890001,0.19482386,0.21814255,0.81471348,0.45593658,0.15910827,0.18528652,0.54406339,0.026178258,208.50183,116.68349,40.719059,47.41861,139.23695,6.6995511,0.19482386,0.21814255,15,7.3024693,5.5844874,13.647027,6.5959482,5.0144906,6.0010056,30.73193,13.74807,6.2677684,1,0,0,2,8,31.384512,0,0,23.425066,130.93874,53.797222,0,1.7684,50.90794,7.3701377,0,50.935009,3.185575,0,0,70.572739,0,118.88985,6.3892498,7.0856161,0,68.945755,3.185575,35.653934,89.012314,0.28452146,97.69352,115.96,0.89800185,255.92044,275.84131,2.207,3.2132292,-129.606,-615.315,21.428261,-8.6951799,8.6951799,-1.46481,34.536098,4.8003979,-2.5160296,22.993408,0.0045213504,-6.3253341,0.72590536,4.4933934,2.8185048,1.5184734,25.509438,2.0201719,-130.50339,-614.24597,46.691479,-9.2363901,9.2363901,-1.59943,1.1110902,7742.2163,5.5906768,3.0025144,-116.02567,-594.07642,23.131689,-8.9855003,8.9855003,-1.58646,541.17334,300.88058,240.29274,442.88007,98.293251,418.5249,333.7666,60.587856,84.758293,0.55597824,0.44402176,0.8183701,0.18162988,0.77336574,0.61674625,264.3674,1.2654202,0.051549058,4.0042062,2.1187382,0.90913171,195.75
mol3290,OCC[nH0]1[nH0]cc2c1[nH0]c[nH0]c2N,218,7,0.42857143,0.75,4,2.5414703,7.0969529,235,18,9,22,38.317047,1.7416838,9,4,0.17391305,10,23,0,4,0.17391305,13,0,6.8823323,4.0689139,3.8552229,1.2886752,0,179.183,13,0,0,7,0,0,0,5,1,0,0,14,9.2591486,4.5604777,6.3256984,1.5749149,0,0.64772749,4.8073549,66,1.994895,1.540224,-1.540224,0.13600172,0.25528345,0,68.425003,53.930901,11.190562,10.324173,0,0,0,0,0,9.4210396,11.365152,6.6511192,7.7675405,0.79836446,0.19659224,0.14398292,0.20163554,0.80340779,0.057652626,142.96751,35.204853,25.783812,36.107983,143.87064,10.324173,1.541,-1.54,1.541,-1.54,0.13562621,0.25519481,0.79836446,0.19659224,0.14398292,0.20163554,0.80340779,0.057652626,142.96751,35.204853,25.783812,36.107983,143.87064,10.324173,0.13562621,0.25519481,9.5510206,4.0221605,1.7751479,6.7786565,2.7638226,1.1864676,1.4411541,24.623137,13.798863,4.6183987,4,0,0,2,5,20.786192,0,0,17.742489,89.656548,22.381124,13.566921,-0.3328,58.282413,52.010635,0,20.926258,0,0,0,38.288162,0,20.767498,4.70262,0,77.395866,0,0,6.6161942,85.336655,20.926258,0,89.849998,0.81503654,179.07549,219.84657,-1.6154701,3.4497695,-102.91395,-524.77649,56.46249,-9.0052795,9.0052795,-0.28812,21.140337,6.704814,-1.4171993,14.271903,0.0056846198,-3.8041897,0.020324741,0.86989379,0.55284536,-0.73228341,15.689102,2.9958701,-103.20311,-525.12396,16.690639,-9.4200401,9.4200401,-0.54075998,0.43362692,1272.3613,2.6647522,2.915256,-89.841026,-504.79486,27.24758,-9.02952,9.02952,-0.67690998,361.74661,285.91144,75.835182,275.49097,86.255653,440.58951,116.78618,210.07625,323.80331,0.79036379,0.2096362,0.76155782,0.2384422,1.2179506,0.32283974,194.33589,1.0890515,0.054349624,2.6559808,1.3617817,0.61918896,164.53125
mol3291,FC(F)(F)c1[nH0][nH0](c2OC(N)=C(C#N)C(c21)c1ccc(O)cc1)c1ccccc1,218,12,0.5,1,6,3.2082207,9.4814425,1952,52,17,42,77.178169,1.8375754,13,6,0.13333334,17,45,1,6,0.13333334,26,1,14.681849,10.773502,8.4299803,5.8480763,0,398.34399,29,0,0,20,0,3,0,4,2,0,0,32,20.758783,12.76722,13.80788,8.1464128,0,0.38828552,6,160,1.668713,2.4340723,-2.4340723,0.17925546,0.14783141,6.4739256,76.054588,30.187557,19.649082,10.324173,0,9.0455017,51.228157,61.274521,0,62.889435,0,9.1548758,7.7675405,0.89451486,0.55897367,0.049186014,0.10548513,0.44102633,0.056299116,307.75726,192.31453,16.922417,36.292091,151.73483,19.369675,2.4330001,-2.434,2.4330001,-2.434,0.17920263,0.14790468,0.89451486,0.55897367,0.049186014,0.10548513,0.44102633,0.056299116,307.75726,192.31453,16.922417,36.292091,151.73483,19.369675,0.17920263,0.14790468,22.203125,8.859375,4.3452711,15.484156,6.0921922,2.9571519,3.2528431,51.543308,21.71669,9.9161415,3,0,0,2,18,27.163528,0,0,17.742489,216.18152,50.260441,13.566921,4.1263838,69.282303,18.439579,0,47.661102,9.1278973,8.0001755,12.170312,161.54541,0,54.93837,9.6087198,0,130.76439,7.7595162,48.198643,35.653934,158.78867,0,0,97.089996,0.84662706,344.04935,470.50702,3.35776,7.6002002,-245.41808,-1757.6403,-34.960571,-9.0173197,9.0173197,-0.82068002,68.081696,14.541959,-2.3997688,48.060104,0.018653961,-6.9404902,0.88765413,6.1532702,0.53237748,-1.5799474,50.459873,7.2460861,-244.96399,-1744.8599,-77.685257,-8.8961601,8.8961601,-1.02026,0.51217788,5832.3926,3.8264341,7.7419071,-222.2047,-1712.252,-72.186752,-9.1554003,9.1554003,-1.10281,593.11804,293.50476,299.61328,527.78351,65.334526,714.09711,729.25873,6.1085129,15.161625,0.49485052,0.50514948,0.88984567,0.11015435,1.2039713,1.2295339,367.84207,1.1952187,0.14720045,3.4560828,1.9965168,1.3259853,333.28125
mol3294,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=NNc1ccc(C)cc1,218,14,0.5,1,7,3.4946849,9.3273373,2018,49,12,45,74.84343,1.6631874,17,6,0.125,12,48,5,7,0.14583333,31,0,15.224154,11.618802,8.5694265,5.6487174,0,375.388,28,0,0,20,0,0,0,5,3,0,0,31,19.836134,13.430357,13.469234,7.8601732,0,0.39893496,5.9541965,152,1.4370837,2.4752076,-2.4752076,0.11860722,0.14477302,57.739098,51.489697,6.6995511,23.937576,10.324173,25.899061,0,55.51239,63.483059,0,22.717434,3.8753545,27.133842,7.7675405,0.7896679,0.50617039,0.10874662,0.21033213,0.49382961,0.10158551,281.5788,180.48962,38.776737,74.999969,176.08916,36.223236,2.4760001,-2.473,2.4760001,-2.473,0.1187399,0.14476344,0.7896679,0.50617039,0.10874662,0.21033213,0.49382961,0.10158551,281.5788,180.48962,38.776737,74.999969,176.08916,36.223236,0.1187399,0.14476344,21.240376,9.0133333,4.2579994,14.635992,6.1176543,2.8590722,3.1977837,54.441483,23.80052,10.223399,5,0,0,3,13,45.975922,0,0,18.842079,196.40149,61.155785,13.566921,2.1944201,21.012543,33.919292,47.724434,25.385227,6.37115,69.408775,0,146.3889,0,38.839512,10.72152,47.724434,33.326015,46.39777,9.5567245,28.645151,141.14548,16.031063,66.223206,106.39,0.77524251,356.57877,484.22009,2.71,5.7016745,-207.56458,-1556.4412,62.084431,-8.37784,8.37784,-0.92692,105.71861,29.059177,1.3586978,57.09359,0.063180499,-7.7880383,0.6584304,4.9434338,0.93725014,13.900794,55.734894,5.1216393,-208.00769,-1547.2656,21.59849,-8.64046,8.64046,-0.99686003,0.73089319,6359.6772,4.1160188,5.600637,-187.36404,-1517.2336,24.831301,-8.4854898,8.4854898,-1.01072,624.44171,373.97147,250.47028,511.32669,113.11505,925.95337,619.41296,123.50119,306.54037,0.59888929,0.40111071,0.81885409,0.18114588,1.4828498,0.99194682,378.08511,1.119256,0.10920211,3.8537872,2.3467937,1.2735126,335.39062
mol3295,O=Cc1cc2cc3CCCCc3[nH0]c2cc1N,218,9,0.44444445,0.80000001,5,2.8598397,7.8779655,490,28,10,31,44.974148,1.450779,14,2,0.060606062,11,33,1,2,0.060606062,21,0,9.5706406,8.1378279,5.9494238,4.9778328,1,226.27899,17,0,0,14,0,0,0,2,1,0,0,19,11.828063,9.1209555,8.2751884,6.1742344,0,0.56150466,5.2479277,92,1.6853658,1.1120604,-1.1120604,0.13642026,0.27124915,51.93927,19.495708,21.503412,18.504883,0,0,0,73.778503,0,0,0,0,19.249496,6.6511192,0.87731946,0.47213903,0.12268057,0.12268057,0.527861,0,185.22179,99.679123,25.900616,25.900616,111.44328,0,1.1109999,-1.112,1.1109999,-1.112,0.13681369,0.27158272,0.87731946,0.47213903,0.12268057,0.12268057,0.527861,0,185.22179,99.679123,25.900616,25.900616,111.44328,0,0.13681369,0.27158272,12.055402,4.9382715,2.2907231,8.7739038,3.5159268,1.6024628,1.814612,36.9771,16.922897,6.7115345,2,0,0,1,11,19.249496,0,0,17.742489,139.34355,20.098654,0,2.50824,32.897186,16.78553,20.14522,0,32.990112,37.736813,0,57.646656,37.736813,2.7567475,6.81849,23.862217,16.78553,0,9.1278973,7.4738488,161.30037,0,20.14522,55.98,0.71627319,211.12239,315.91159,2.483,2.8202684,-117.93737,-723.58063,-1.43808,-8.3494902,8.3494902,-0.84741998,53.760349,8.342907,-0.3653872,39.651421,0.030439079,-1.9974151,0.66339171,3.5581048,0.77512515,1.5140846,40.016808,2.6309254,-118.15302,-718.88196,-5.17027,-8.8781404,8.8781404,-0.89221001,0.74832046,2496.9712,3.3218853,3.2944536,-108.09898,-708.46674,-5.8661199,-8.43783,8.43783,-0.97165,436.09836,311.92062,124.17773,390.75937,45.338978,346.54379,138.08563,187.74289,208.45818,0.71525294,0.28474706,0.89603496,0.10396503,0.79464602,0.31663874,242.61784,0.98055762,0.021448707,3.3507962,1.552461,0.49073675,230.76562
mol3298,O=[N+]([O-])c1cccc2c(NC(=O)C)cccc12,218,8,0.5,1,4,2.8048835,7.8981118,492,26,10,27,45.388245,1.6810461,10,4,0.14285715,11,28,2,4,0.14285715,15,0,9.1360598,6.9641018,5.0309134,3.7380338,0,230.22299,17,0,0,12,0,0,0,2,3,0,0,18,12.413849,8.1293917,8.0922241,5.2103434,0,0.54234898,5.1699252,86,2.0614688,1.3661089,-1.3661089,0.20408668,0.23850708,52.706829,31.82889,0,8.6190128,12.949531,6.6995511,0,24.509808,36.764713,0,0,0,47.497971,0.13689101,0.69652712,0.4912174,0.21484901,0.30347288,0.50878263,0.088623874,154.42926,108.90938,47.634861,67.283943,112.80382,19.649082,1.367,-1.3660001,1.367,-1.3660001,0.20409656,0.238653,0.69652712,0.4912174,0.21484901,0.30347288,0.50878263,0.088623874,154.42926,108.90938,47.634861,67.283943,112.80382,19.649082,0.20409656,0.238653,13.432098,5.7600002,3.0625,9.1886263,3.8369987,1.9970088,2.0739264,32.393929,13.80607,6.2386084,1,0,0,1,10,13.566921,0,0,5.6825762,132.70453,60.279682,0,2.7063999,0,30.35515,23.862217,50.935009,0,0,0,111.00504,0,38.839512,6.4906101,30.947832,0,50.935009,0,28.670174,105.85911,5.2587838,33.326015,74.919998,0.79083586,221.7132,291.11349,2.3499999,6.9278302,-132.05925,-745.08929,13.09825,-8.8413496,8.8413496,-1.3021899,57.486748,7.0203581,-3.4383211,35.959557,0.013504487,-7.6150036,0.95495582,5.9060292,0.29009795,7.6323428,39.397877,6.5254331,-132.34296,-742.745,22.292419,-9.1019297,9.1019297,-1.25981,1.3577605,2350.4656,3.1952336,6.9136806,-120.46696,-727.14893,-5.27352,-8.9062004,8.9062004,-1.3776,423.14111,236.61252,186.52859,300.2258,122.91533,323.44931,254.79807,50.08392,68.651245,0.55918109,0.44081891,0.70951694,0.29048306,0.76440054,0.60215861,235.29988,1.070027,0.015491553,2.9316156,1.7517715,0.36488372,215.15625
mol3300,O=C(N)NN=C(C)c1cc[nH0]cc1,218,8,0.5,1,4,2.8245966,7.0633945,274,14,6,23,38.822643,1.6879411,10,5,0.2173913,6,23,2,6,0.26086956,15,0,7.1894269,4.809401,3.7004275,1.9940169,0,178.19499,13,0,0,8,0,0,0,4,1,0,0,13,9.681798,5.5604777,6.1983771,2.7271802,0,0.6193822,4.7004399,58,2.1917369,1.3522294,-1.3522294,0.2467709,0.25929877,48.496529,23.761095,0,25.857038,0,0,17.440542,43.257484,0,0,9.4210396,17.442276,5.6825762,6.6511192,0.76154447,0.41641644,0.15037632,0.23845555,0.58358353,0.088079229,150.79318,82.454498,29.77597,47.216515,115.55521,17.440542,1.352,-1.353,1.352,-1.353,0.24704142,0.25942349,0.76154447,0.41641644,0.15037632,0.23845555,0.58358353,0.088079229,150.79318,82.454498,29.77597,47.216515,115.55521,17.440542,0.24704142,0.25942349,11.076923,5.671875,4.1522493,7.6699615,3.7929466,2.6950226,2.2378273,25.94993,13.21007,4.8865905,3,0,0,2,6,28.670536,0,0,27.163528,103.83299,24.140093,0,0.47389999,50.785416,24.372232,0,0,3.185575,16.663008,0,69.71508,0,57.188232,4.9167099,23.862217,33.448536,17.888229,3.185575,32.897186,69.71508,7.5867038,33.326015,80.370003,0.761976,198.0097,233.85905,0.013,3.2552266,-100.11259,-509.80151,40.775761,-9.44415,9.44415,-0.27823001,37.110634,7.4521399,-4.5432544,15.221413,0.0049838475,-5.5857539,0.68600798,0.91420031,0.5715816,12.831888,19.764668,3.1723919,-100.3542,-508.63431,23.794821,-9.7211905,9.7211905,-0.47284999,0.41384491,1372.9674,2.7757628,3.4081504,-88.601006,-491.93152,28.53215,-9.2445297,9.2445297,-0.57416999,387.03189,268.9234,118.10849,297.56711,89.46479,363.58444,159.8008,150.81491,203.78366,0.69483525,0.30516475,0.76884389,0.23115611,0.93941724,0.4128879,206.52773,1.0775207,0.17412829,2.307658,1.6870883,0.96295524,165.375
mol3310,O=C(O)c1ccc(NN=C(C#N)C(=O)OCC)cc1,219,12,0.5,1,6,3.3629436,8.1642466,826,25,6,30,53.378532,1.7792845,11,9,0.30000001,6,30,3,10,0.33333334,20,1,10.082893,7.0165076,5.3239489,3.2784741,0,261.237,19,0,0,12,0,0,0,3,4,0,0,19,14.250712,8.1293917,9.0789175,4.4150147,0,0.48546076,5.2479277,86,2.259635,1.9207493,-1.9207493,0.16874561,0.1705009,21.704248,40.54361,20.299505,8.6190128,17.023724,14.708499,14.708499,67.767296,0,0,31.038883,0,27.133842,10.271297,0.69379026,0.49745125,0.13660564,0.30620971,0.50254875,0.16960409,189.97255,136.21132,37.40514,83.845863,137.6071,46.440723,1.921,-1.919,1.921,-1.919,0.16866216,0.17040125,0.69379026,0.49745125,0.13660564,0.30620971,0.50254875,0.16960409,189.97255,136.21132,37.40514,83.845863,137.6071,46.440723,0.16866216,0.17040125,17.052631,9.03125,5.8775511,11.704294,6.0562038,3.870003,3.7307155,34.962723,17.177277,6.7554469,5,0,0,3,8,40.73045,0,0,9.4210396,137.20895,45.319859,27.133842,1.2393841,0,36.135906,34.862103,93.972588,27.047791,16.663008,0,70.572739,0,36.082764,6.6704998,58.724319,47.722363,25.385227,19.787321,20.644976,70.572739,39.173935,33.326015,111.78,0.80899829,273.81842,322.91415,1.2180001,4.0939527,-155.60892,-856.13635,-65.864822,-9.5119896,9.5119896,-1.22913,57.289356,15.337889,2.8519707,32.479153,0.038937487,-4.0708919,-0.36867967,1.4429617,0.75872707,8.3590956,29.62718,3.8670025,-156.03728,-853.5036,-77.411728,-9.7161798,9.7161798,-1.11224,0.67447066,4362.3955,4.0864406,3.8282795,-140.95905,-835.11206,-69.578499,-9.5677099,9.5677099,-1.28968,509.69714,275.74631,233.95084,364.0715,145.62566,529.70868,448.95166,41.795483,80.757027,0.54100031,0.45899969,0.71428984,0.28571019,1.0392616,0.88082039,280.01224,1.1117207,0.04209758,4.0032053,1.5387276,0.82136548,234.98438
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mol3320,S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1)c1c[nH0]ccc1,219.5,11,0.45454547,0.83333331,6,3.1744545,8.3320932,817,29,17,31,50.613728,1.6327009,11,2,0.05882353,17,34,0,2,0.05882353,17,0,11.287102,7.7735028,7.135962,3.6933756,0,281.34299,20,0,0,14,0,0,0,5,0,0,1,23,13.363597,9.2507124,9.9158163,5.2996597,0,0.51481563,5.523562,110,1.3885803,1.4144194,-1.4144194,0.14724137,0.18562849,35.700371,42.653858,13.741035,11.190562,13.166624,0,0,26.718348,81.035141,18.842079,0,3.8753545,5.6825762,0,0.91003948,0.53899562,0.037837315,0.089960493,0.46100441,0.052123178,229.88139,136.15349,9.5579309,22.724554,116.45245,13.166624,1.416,-1.415,1.416,-1.415,0.14689265,0.18586573,0.91003948,0.53899562,0.037837315,0.089960493,0.46100441,0.052123178,229.88139,136.15349,9.5579309,22.724554,116.45245,13.166624,0.14689265,0.18586573,13.648394,6.0117188,2.72,10.056731,4.3523731,1.943939,2.1885326,40.374722,18.265278,7.8972478,3,0,0,1,13,24.524654,0,0,9.4210396,184.11179,24.357187,0,2.5555999,0,69.776344,0,0,3.185575,0.69307917,0,163.4445,2.3471277,32.21954,7.7765698,0,51.888115,0.69307917,5.5327024,23.401724,157.931,0,32.21954,55.630001,0.79449332,252.60594,354.11624,2.3770001,7.9292631,-137.38765,-885.98706,191.12775,-8.6192102,8.6192102,-0.81906003,53.335335,9.4641886,2.5290074,34.381847,0.02993542,-2.740869,-0.72935534,5.0178185,0.29464328,5.1709003,31.85284,7.4167056,-139.07208,-885.83459,131.72643,-9.1764402,9.1764402,-0.79824001,0.71455258,3520.2502,3.5372741,8.0536337,-122.3513,-857.43274,162.12903,-9.07304,9.07304,-1.07991,489.80011,266.98648,222.81361,456.05069,33.749409,378.05289,315.28125,44.172882,62.771614,0.54509276,0.45490724,0.93109554,0.068904452,0.77185136,0.64369375,280.77359,1.1133341,0.11411697,3.4014826,1.5221915,1.1490617,252.70312
mol3321,NC12c3ccccc3C(c3ccccc31)c1ccccc12,220,7,0.42857143,0.75,4,2.6348467,8.5559711,728,46,18,36,41.075378,1.1409827,15,1,0.025,18,40,0,1,0.025,22,0,11.582904,11.005553,7.3867512,7.0980763,0,269.34698,21,0,0,20,0,0,0,1,0,0,0,25,14.026733,13.026733,10.315516,9.8155155,0,0.51002371,5.643856,128,1.627519,1.1562463,-1.1562463,0.10346269,0.27137041,4.2653861,51.184631,17.238026,0,0,0,0,13.251238,147.05885,0,0,0,0,6.6511192,0.97224647,0.69668984,0.027753558,0.027753558,0.30331013,0,232.99812,166.9612,6.6511192,6.6511192,72.688042,0,1.158,-1.154,1.158,-1.154,0.10362694,0.27209705,0.97224647,0.69668984,0.027753558,0.027753558,0.30331013,0,232.99812,166.9612,6.6511192,6.6511192,72.688042,0,0.10362694,0.27209705,13.44,4.7468772,1.6326531,9.3113575,3.2226377,1.0911717,1.4289111,46.301895,15.738105,8.4336481,1,0,0,1,20,0,0,0,0,205.16171,0,17.742489,4.0556998,32.897186,0,0,0,19.113449,0,4.4107962,211.71822,0,0,8.4457397,0,0,0,23.524246,32.897186,211.71822,0,0,26.02,0.6826598,239.64925,394.55524,4.6760001,1.2875799,-128.89328,-962.72821,99.399521,-9.0666599,9.0666599,0.25440001,92.120796,15.592198,0.89640808,63.724339,0.0040057749,-0.23858559,-4.6636815,14.147362,0.19385654,3.316571,62.82793,1.3436332,-128.95845,-956.93359,99.390259,-9.0081196,9.0081196,0.03878,0.1764029,2319.3018,2.9344218,1.2335494,-119.74281,-944.6286,91.497299,-9.2722502,9.2722502,0.11015,488.31891,265.08914,223.22978,479.87576,8.4431648,306.97321,257.60718,41.859348,49.366047,0.54286069,0.45713934,0.98270971,0.017290266,0.62863266,0.52753878,283.27771,0.97772151,0.61777771,2.1234674,2.1090488,1.6690207,275.48438
mol3322,FC(F)(F)C=1[nH0]2[nH0]c(N)c(N=Nc3ccc(C)cc3C)c2N=C(C)C=1,220,12,0.5,1,6,3.3775032,8.9944696,1501,41,11,40,70.009102,1.7502276,15,7,0.16666667,11,42,3,8,0.19047619,28,0,13.756713,9.8094015,7.3862534,4.5653839,0,348.332,25,0,0,16,0,3,0,6,0,0,0,27,18.353006,10.947229,11.663722,5.9702158,0,0.42433795,5.7548876,136,1.645179,1.9838189,-1.9838189,0.21896832,0.1428778,45.088024,23.761095,23.937576,29.080677,0,0,9.0455017,82.96138,26.718348,18.842079,45.146946,5.6825762,6.6511192,0,0.9325397,0.58691531,0.038917951,0.067460284,0.41308472,0.02854233,295.53613,186.00244,12.333695,21.379198,130.91287,9.0455017,1.983,-1.982,1.983,-1.982,0.21886031,0.14278507,0.9325397,0.58691531,0.038917951,0.067460284,0.41308472,0.02854233,295.53613,186.00244,12.333695,21.379198,130.91287,9.0455017,0.21886031,0.14278507,19.753086,7.5526471,4.2958579,14.098056,5.3083158,2.9846303,2.9934771,46.432896,23.967106,8.5846949,4,0,0,1,13,33.945694,0,0,17.742489,200.64781,49.179329,0,5.0067401,32.897186,28.955841,0,0,6.37115,50.111546,0,73.329483,0,155.02773,8.9828396,0,113.43147,7.7595162,6.37115,12.926083,103.46992,2.7567475,99.978043,80.919998,0.83402377,316.91531,417.65234,3.5957601,1.7868156,-214.61113,-1388.5876,13.11585,-8.6541004,8.6541004,-1.29566,57.624641,11.51745,3.2438066,39.377121,0.035477217,-3.0281074,-0.89384204,3.8799875,1.2245146,3.7084477,36.133312,2.8023841,-214.12596,-1388.8624,-34.773899,-9.0326996,9.0326996,-1.60396,0.58901793,6297.6631,4.2519979,2.1080987,-191.65657,-1343.4325,-32.05587,-8.7997599,8.7997599,-1.55761,586.82343,319.41452,267.40891,562.77301,24.050455,633.39905,530.00446,52.005619,103.39455,0.54431111,0.45568886,0.95901585,0.040984143,1.0793689,0.90317535,344.3078,1.1662089,0.054241925,4.088336,1.9829385,0.95216924,298.6875
mol3325,O=C1C=CC2(O)C(=C1)CCC1C3CCC(=O)C3(C)CCC12,220,10,0.5,1,5,2.9431849,8.50912,802,44,0,43,55.408352,1.2885664,22,2,0.043478262,0,46,4,2,0.043478262,42,0,12.470452,11.206742,8.1493111,7.5174561,1,286.371,21,0,0,18,0,0,0,0,3,0,0,24,14.828063,11.828063,9.9491606,8.2944603,0,0.49641782,5.5849624,126,1.6262485,1.381466,-1.381466,0.15277444,0.27499589,85.478264,12.796158,8.458519,8.458519,10.324173,0,0,82.47982,18.747677,0,0,0,27.133842,7.7675405,0.82714885,0.52028179,0.13339238,0.17285115,0.47971821,0.039458778,216.41896,136.12888,34.901382,45.225555,125.51563,10.324173,1.3789999,-1.382,1.3789999,-1.382,0.15300943,0.27496383,0.82714885,0.52028179,0.13339238,0.17285115,0.47971821,0.039458778,216.41896,136.12888,34.901382,45.225555,125.51563,10.324173,0.15300943,0.27496383,14.583333,4.7468772,1.9262782,12.302628,3.9683301,1.5991563,2.3248043,48.755447,25.966555,7.9318027,3,0,0,1,16,27.133842,0,0,0,180.51906,16.917038,13.566921,2.5882001,25.385227,11.375222,47.724434,0,13.232388,3.185575,0,52.929554,113.21043,33.326015,7.84658,47.724434,25.385227,13.232388,3.185575,0,166.13998,11.375222,33.326015,54.369999,0.7211315,261.6445,397.1134,1.7970001,2.7703586,-154.75127,-1166.417,-94.869301,-10.24133,10.24133,-0.67312002,229.23695,134.30151,-1.6437699,63.443043,0.56393099,-8.8763933,-0.27236092,22.156574,0.23703426,9.2264757,65.050369,2.0765736,-155.17557,-1147.1865,-70.294289,-10.49163,10.49163,-0.71398002,0.6076287,3336.3,3.4132495,2.5294745,-145.39381,-1149.1968,-98.037216,-10.44041,10.44041,-0.75024003,483.58267,322.55591,161.02675,385.27972,98.30294,444.8046,222.53896,161.52917,222.26566,0.66701299,0.33298701,0.79671949,0.20328054,0.91981089,0.46018803,300.4212,0.99240541,0.17833732,2.8370063,1.4829078,1.1980679,288.5625
mol3326,O=[N+]([O-])c1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC,220,9,0.44444445,0.80000001,5,2.9539738,8.6768875,966,36,6,37,64.47892,1.7426735,15,7,0.18421052,6,38,4,7,0.18421052,28,0,12.082314,8.5938578,6.640285,4.1118073,0,305.29001,22,0,0,14,0,0,0,3,5,0,0,23,16.275656,9.5769854,10.451596,5.2676201,0,0.4530769,5.523562,110,2.218498,2.2044098,-2.2044098,0.14561805,0.14823613,44.546772,56.40007,0,17.238026,0,21.408051,17.440542,49.750259,24.509808,0,0,13.566921,47.497971,2.7775381,0.6520552,0.46792841,0.21631531,0.3479448,0.53207159,0.13162948,192.44493,138.10249,63.842426,102.69102,157.03346,38.848595,2.204,-2.204,2.204,-2.204,0.14564428,0.1483666,0.6520552,0.46792841,0.21631531,0.3479448,0.53207159,0.13162948,192.44493,138.10249,63.842426,102.69102,157.03346,38.848595,0.14564428,0.1483666,18.340265,8.203125,4.3083901,13.690819,6.0314279,3.1330733,3.7534175,41.951897,22.806105,7.7150097,2,0,0,2,11,27.133842,0,0,11.365152,159.25401,81.982948,0,1.8813,36.0215,19.661037,34.862103,71.861267,3.185575,5.9423227,0,70.572739,3.9819686,93.270996,7.69488,65.809937,0,86.956512,13.109866,2.7567475,70.572739,33.501678,66.652031,113.25,0.81628144,295.13596,374.00089,1.6569999,4.5664616,-182.93083,-1246.973,-72.256981,-9.5279198,9.5279198,-0.92615002,50.07634,10.472152,-8.5429802,28.903917,0.023848478,-7.5282302,1.0190774,3.3071213,1.1105652,6.3502221,37.446899,4.3091702,-183.45941,-1234.1669,-64.324982,-9.7675505,9.7675505,-1.04826,1.0899707,3008.4553,3.1391747,4.444335,-166.6149,-1218.501,-94.900497,-9.3537998,9.3537998,-1.07022,507.72632,299.87891,207.84743,366.27896,141.44737,660.93311,458.0957,92.031479,202.83739,0.59063101,0.40936902,0.72141021,0.27858979,1.3017507,0.90224928,310.64352,1.1324731,0.30094644,2.4143922,2.2029085,1.3245015,269.57812
mol3328,O=C1NC(=O)C(=Cc2oc(cc2)c2ccccc2OC)C(=O)N1,220,12,0.5,1,6,3.3705504,8.7380953,1255,35,11,35,58.895714,1.6827347,12,4,0.10810811,11,37,4,5,0.13513513,22,0,12.082693,9.0414515,6.6983771,4.0653839,0,312.28101,23,0,0,16,0,0,0,2,5,0,0,25,16.396976,10.568549,11.079719,5.7828231,0,0.45137304,5.643856,120,1.5365119,2.3644323,-2.3644323,0.13934602,0.19257216,27.206198,51.112381,19.125578,17.238026,0,25.899061,17.440542,61.274521,24.509808,0,0,13.566921,27.407623,5.0075121,0.69176912,0.45469898,0.15867472,0.30823088,0.54530102,0.14955616,200.46651,131.76639,45.982056,89.321663,158.02179,43.339603,2.3629999,-2.3640001,2.3629999,-2.3640001,0.13922979,0.19247039,0.69176912,0.45469898,0.15867472,0.30823088,0.54530102,0.14955616,200.46651,131.76639,45.982056,89.321663,158.02179,43.339603,0.13922979,0.19247039,17.811199,7.9200001,4.1587901,12.228417,5.3359513,2.7619359,2.8369668,42.371517,21.144484,8.137351,3,0,0,2,10,40.700764,0,0,11.365152,150.73497,73.722672,0,1.7046,47.021389,15.347524,47.724434,0,5.4488211,48.07679,0,114.4935,17.643185,29.105644,8.0354404,81.093994,10.999887,36.0215,13.877824,8.6343956,105.85911,32.990707,35.383869,97.639999,0.81091315,289.78818,385.09793,1.395,5.2444305,-183.30113,-1153.8785,-81.181572,-8.61903,8.61903,-1.3970701,53.359962,18.02178,-16.278858,22.129007,0.037748128,-8.7847738,0.81352526,3.1083627,0.84985179,9.2495413,38.407867,5.2755761,-183.80396,-1146.9547,-112.41435,-8.6067104,8.6067104,-1.31359,0.50672585,5421.9126,4.1668081,4.5772028,-167.8873,-1128.1221,-108.24069,-8.7059097,8.7059097,-1.44821,529.68402,327.40002,202.28401,382.06992,147.61412,773.64624,478.19943,125.116,295.44684,0.6181044,0.38189563,0.72131664,0.27868333,1.4605806,0.90280128,307.27853,1.1266692,0.045953829,4.0654883,1.6719717,0.87151241,277.17188
mol3330,s1cccc1[S+2]([O-])([O-])NC(=O)Nc1[nH0]c(O)c(C)c([nH0]1)C,220,11,0.45454547,0.83333331,6,3.2784328,8.4746857,991,30,11,33,67.391708,2.0421729,12,8,0.23529412,11,34,1,8,0.23529412,22,0,12.747926,6.7320509,8.0717239,2.4553418,0,328.37299,21,0,0,11,0,0,0,4,4,0,2,22,15.620955,7.585422,9.792531,3.2296154,0,0.46827638,5.4594316,108,1.8278025,2.1864502,-2.1864502,0.14783081,0.19516765,42.112606,77.797417,10.324173,0,26.059555,25.92128,10.105608,46.403446,14.784426,14.230966,0,0,0,32.836506,0.68419647,0.36015967,0.10924527,0.3158035,0.63984036,0.20655824,205.65303,108.25534,32.836506,94.922951,192.32063,62.086445,2.187,-2.188,2.187,-2.188,0.14769091,0.1951554,0.68419647,0.36015967,0.10924527,0.3158035,0.63984036,0.20655824,205.65303,108.25534,32.836506,94.922951,192.32063,62.086445,0.14769091,0.1951554,17.355371,7.0507812,4.4875345,15.314569,6.1806192,3.9137719,4.5073104,40.769516,26.792484,7.9082861,6,0,0,3,8,56.948597,0,0,13.757783,136.34827,62.876808,13.566921,1.37094,41.790222,104.58345,6.6407428,0,5.9423227,0,0,51.102379,0,128.50563,7.6830001,72.033905,58.956287,16.404997,10.756924,19.909843,51.102379,4.8299561,104.57046,121.28,0.91383898,300.57599,359.33356,0.55699998,9.1451921,-176.48688,-1080.8209,-54.19529,-9.4085302,9.4085302,-1.05975,21.328014,9.3758297,-12.2567,8.6363354,0.002351894,-69.60643,0.11482463,1.5586102,6.1564898,1.640063,20.893036,8.1166821,-179.71707,-1077.8557,48.011131,-9.5169096,9.5169096,-1.98532,6.7304821,5772.4565,4.1927271,7.2699146,-159.72357,-1037.8743,-89.022636,-9.1179399,9.1179399,-1.28904,539.25397,372.5285,166.72548,407.66748,131.5865,814.71985,364.79535,205.80302,449.9245,0.69082201,0.30917802,0.75598419,0.24401581,1.5108277,0.67648149,310.03668,1.2105219,0.015350325,4.6079607,1.5329598,0.57090986,271.26562
mol3331,O=C1C(C)C2CC3OCC45CCCC(C)(CO)C5CC5OC(OC2C15C34)(C)C,220.10001,9,0.44444445,0.80000001,5,2.8670006,9.3988752,1510,71,0,62,80.534866,1.2989495,34,6,0.089552239,0,67,1,6,0.089552239,66,0,17.571405,15.491199,11.319665,9.3952827,0,390.51999,28,0,0,23,0,0,0,0,5,0,0,33,19.689871,15.568549,13.194925,9.4786167,0,0.41675174,6.044394,182,1.567243,2.1041734,-2.1041734,0.099525571,0.18746574,125.85133,59.523781,8.458519,1.1085443,10.324173,0,0,72.300606,46.196667,0,0,0,13.566921,15.278809,0.88891417,0.41786471,0.081806481,0.11108583,0.58213526,0.029279349,313.43945,147.343,28.84573,39.169903,205.26634,10.324173,2.1029999,-2.1029999,2.1029999,-2.1029999,0.099381834,0.18735141,0.88891417,0.41786471,0.081806481,0.11108583,0.58213526,0.029279349,313.43945,147.343,28.84573,39.169903,205.26634,10.324173,0.099381834,0.18735141,18.743801,5.4256835,1.9539831,18.133198,5.2422957,1.8862416,3.3949854,67.160965,43.875038,10.251785,5,0,0,1,22,21.07819,0,0,0,276.11148,8.458519,13.566921,2.9354,25.385227,5.6876111,76.26783,41.852516,17.643185,0,0,0,94.342026,133.30406,10.13498,56.861881,25.385227,17.643185,19.405949,0,94.342026,47.540127,133.30406,64.989998,0.73120695,352.60934,534.07587,2.8150001,1.8983024,-217.50746,-2086.8867,-206.28679,-10.01581,10.01581,0.81325001,479.60519,263.04321,-5.1185207,105.52129,0.84723848,-4.5035362,1.9053015,71.439766,0.23095997,38.631947,110.2831,2.6608398,-218.22601,-2042.8204,-151.85413,-10.41369,10.41369,0.58446002,0.42989224,4582.21,3.425436,2.5249832,-204.56984,-2017.0343,-180.87183,-9.5324202,9.5324202,0.19496,573.73157,425.58084,148.15071,496.27136,77.460213,894.99652,311.56094,277.43011,583.43555,0.74177694,0.25822306,0.86498874,0.13501124,1.5599569,0.54304308,380.14005,1.047146,0.17702915,3.0027647,2.0560699,1.2634082,372.9375
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mol3334,O=C1N(c2ccccc2)c2ccccc2C=2NCCN=C(C)C=21,220.5,9,0.44444445,0.80000001,5,2.9147725,8.8079948,1017,45,12,40,57.924744,1.4481187,17,2,0.046511628,12,43,3,2,0.046511628,28,0,12.913041,11.110366,7.7563663,5.7380338,0,303.36499,23,0,0,19,0,0,0,3,1,0,0,26,15.811191,12.819627,11.270857,7.8770099,0,0.46357921,5.7004399,126,1.6504076,1.6020603,-1.6020603,0.16641322,0.17876807,50.126896,75.719215,8.6190128,0,0,12.949531,0,55.51239,73.529427,0,0,0,19.386389,0,0.89069903,0.50171298,0.065529346,0.10930099,0.49828702,0.043771654,263.50693,148.42821,19.386389,32.335918,147.41466,12.949531,1.605,-1.603,1.605,-1.603,0.16635513,0.17841548,0.89069903,0.50171298,0.065529346,0.10930099,0.49828702,0.043771654,263.50693,148.42821,19.386389,32.335918,147.41466,12.949531,0.16635513,0.17841548,16.467455,7.0869246,3.0178328,11.374894,4.8054013,2.0176022,2.3765624,48.87748,23.50252,8.9916925,2,0,0,1,14,19.249496,0,0,5.6825762,216.70099,39.747734,0,3.1401,21.135065,8.0155315,23.862217,36.879158,3.185575,19.971104,0,161.54541,0,38.839512,9.2928696,23.862217,16.78553,21.135065,6.37115,8.2702427,158.78867,44.894688,33.326015,44.700001,0.71216631,295.84286,425.97495,2.473,5.6173143,-156.36369,-1166.3115,74.011482,-8.7410603,8.7410603,-0.76354998,110.51722,13.113253,1.0894848,62.895912,0.10172664,-2.8691456,2.3467047,5.7151232,0.274979,26.344503,61.806427,5.3921337,-156.60353,-1158.1455,59.994862,-8.8316803,8.8316803,-0.92553002,0.68929744,3489.2114,3.3914146,5.3578148,-142.75938,-1139.2123,50.02113,-8.7472401,8.7472401,-0.95862001,531.24658,347.87854,183.36804,495.875,35.371597,558.34509,293.93896,164.51051,264.40613,0.65483445,0.34516558,0.93341774,0.066582255,1.0510093,0.55330044,316.27997,1.0170968,0.09409783,3.1072803,2.1817796,0.95316976,298.26562
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mol3360,O=C1CC2C(C3CCC(C(C)CCC(=O)O)C13C)C(O)CC1CC(O)CCC12C,221.2,14,0.5,1,7,3.4170749,9.4327879,2045,60,0,67,85.357986,1.2739998,38,10,0.14285715,0,70,2,10,0.14285715,68,0,18.1409,15.982763,11.698532,10.550279,0,406.56299,29,0,0,24,0,0,0,0,5,0,0,32,21.137465,16.137465,13.585095,10.698344,0,0.38828552,6,166,1.5994759,2.2821846,-2.2821846,0.11374915,0.17166737,158.16037,18.34063,8.458519,0,30.972517,14.708499,0,60.909191,56.243034,0,0,0,27.133842,23.30262,0.75863779,0.42083475,0.12665184,0.2413622,0.57916528,0.11471036,302.11172,167.58868,50.436462,96.117477,230.64053,45.681019,2.2809999,-2.2809999,2.2809999,-2.2809999,0.11398509,0.17185445,0.75863779,0.42083475,0.12665184,0.2413622,0.57916528,0.11471036,302.11172,167.58868,50.436462,96.117477,230.64053,45.681019,0.11398509,0.17185445,22.203125,7.8477507,3.4565377,20.821859,7.3420625,3.2281563,5.271565,71.588135,43.457867,11.032384,5,0,0,4,22,13.566921,0,0,0,260.67007,23.167019,54.267685,3.6568999,50.770454,13.433075,60.661732,25.385227,26.464777,0,0,0,169.81564,99.978043,10.90374,47.724434,50.770454,51.850002,12.937299,0,169.81564,13.433075,99.978043,94.830002,0.71010864,398.22922,572.53632,3.2880001,3.6039765,-225.53957,-2054.5146,-261.07932,-9.4481802,9.4481802,0.4903,422.33569,218.91393,-1.6682405,104.67541,0.39226624,-8.7089911,-1.1619558,74.935211,0.22733544,26.326399,105.99454,3.5722201,-226.29744,-2009.7408,-187.80139,-9.8410501,9.8410501,0.17519,0.59076959,7622.2144,4.3298879,3.9657581,-212.50674,-2027.5089,-251.41982,-9.6903296,9.6903296,0.32646,643.22986,456.12671,187.10316,444.2023,199.02756,1040.425,426.78232,269.02353,613.6427,0.70911926,0.29088071,0.69058096,0.30941904,1.6175011,0.66349894,434.07721,0.98841524,0.1520104,3.7150908,1.8962616,1.4484586,411.32812
mol3363,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NCc1c[nH0]ccc1)C,221.5,13,0.46153846,0.85714287,7,3.4317417,9.3406868,1979,48,18,47,69.558243,1.4799626,19,6,0.12,18,50,3,7,0.14,29,0,15.409763,13.21266,8.9903879,6.8356042,0,369.42398,28,0,0,23,0,0,0,3,2,0,0,31,19.509861,15.518297,13.664703,9.6017551,0,0.39893496,5.9541965,148,1.4670007,2.038887,-2.038887,0.13124107,0.17576037,55.196079,101.23927,0,0,10.324173,12.949531,0,69.97583,85.784325,0,0,0,24.932074,7.7675405,0.84796834,0.51188409,0.088816896,0.15203166,0.48811591,0.063214757,312.19553,188.45978,32.699612,55.973316,179.70906,23.273705,2.039,-2.04,2.039,-2.04,0.13143697,0.1754902,0.84796834,0.51188409,0.088816896,0.15203166,0.48811591,0.063214757,312.19553,188.45978,32.699612,55.973316,179.70906,23.273705,0.13143697,0.1754902,21.240376,9.8712816,4.6944447,14.239378,6.5106373,3.060431,3.3109794,58.053066,26.348932,10.926292,4,0,0,1,18,24.932074,0,0,0,270.82602,41.506702,13.566921,4.9565001,3.1243138,24.801062,23.862217,25.385227,6.37115,19.971104,0,233.74718,0,57.279087,11.08338,23.862217,33.57106,28.509541,9.5567245,10.756924,246.94331,8.0155315,33.326015,65.790001,0.71931815,368.16882,513.57526,3.425,2.8661838,-193.63879,-1495.2065,58.140388,-8.8093204,8.8093204,-0.82678998,116.36324,9.8607645,-2.2699351,76.104561,0.17533909,-1.1918834,2.5498784,6.829319,4.2222819,20.843382,78.374496,2.9134903,-193.95549,-1489.8621,38.493549,-8.8434401,8.8434401,-0.79913998,0.35141304,7103.6831,4.3850975,2.4839036,-177.36531,-1465.0928,29.67614,-8.72295,8.72295,-0.92369998,640.64795,402.64368,238.00426,580.38654,60.261375,820.99048,485.52869,164.63942,335.46179,0.62849444,0.37150553,0.90593684,0.09406317,1.2815002,0.75787127,386.18845,1.0265788,0.094469644,4.1200638,2.0576518,1.2663393,359.85938
mol3366,S=C1N=C(N=C2SC(=NN21)C(F)(F)F)c1ccccc1,221.5,10,0.5,1,5,3.0997021,8.34515,793,31,6,25,51.678127,2.0671251,5,2,0.074074075,6,27,4,2,0.074074075,17,0,11.258989,5.8867512,6.5799952,2.4106836,0,314.315,20,0,0,11,0,3,0,4,0,0,2,22,14.328063,6.9222851,9.4485083,3.4385049,0,0.49991596,5.4594316,110,1.6554377,1.5766259,-1.5766259,0.28064314,0.13982105,2.2085397,21.326929,44.551136,24.357187,8.6756124,0,9.0455017,19.760618,61.274521,0,45.146946,11.365152,0,0,0.8825804,0.55527043,0.045880482,0.11741962,0.44472954,0.071539141,218.62587,137.54724,11.365152,29.086267,110.16491,17.721115,1.576,-1.577,1.576,-1.577,0.28045684,0.13950539,0.8825804,0.55527043,0.045880482,0.11741962,0.44472954,0.071539141,218.62587,137.54724,11.365152,29.086267,110.16491,17.721115,0.28045684,0.13950539,14.917356,5.6528926,3.1224489,11.791823,4.4090538,2.4116118,2.5995393,34.564964,17.115034,7.0947556,4,0,0,0,11,52.170704,0,0,0,145.78304,46.199425,0,2.5562999,0,15.188735,0,0,3.185575,50.234066,0,88.215919,0,122.29191,7.5934,0,98.116196,7.7595162,3.185575,0,88.215919,4.4274273,77.411568,72.410004,0.99771976,247.71214,315.03336,4.00876,4.9293137,-179.77657,-966.40485,18.315849,-9.1143503,9.1143503,-2.1013701,45.788349,11.723671,-0.41630065,29.194204,0.006016782,-0.88489884,0.55228764,2.2178745,0.44998583,2.0942924,29.610504,4.9750118,-182.09184,-972.20477,-26.325939,-9.4768696,9.4768696,-2.10762,0.38641649,4322.5698,3.708416,5.0414596,-161.26588,-923.91809,12.64147,-9.4254799,9.4254799,-2.55053,480.09402,223.74385,256.35019,456.55829,23.535742,352.6203,404.26425,32.606335,51.643932,0.46604171,0.53395826,0.95097679,0.049023192,0.73448175,0.84205222,262.43408,1.3163303,0.006972095,3.6970136,1.4457321,0.30869719,238.78125
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mol3371,Clc1ccc(c(Cl)c1)C1c2ccc3ccccc3c2NC=2CC(C)(C)CC(=O)C=21,222,11,0.45454547,0.83333331,6,3.1634765,9.4802551,1912,56,16,50,71.857742,1.4371548,21,3,0.055555556,17,54,2,3,0.055555556,35,0,17.86375,14.687716,10.594324,8.7563066,0,422.35498,29,0,0,25,2,0,0,1,1,0,0,33,20.336134,16.629028,13.838137,11.28959,0,0.39679351,6.044394,168,1.4910173,1.3833262,-1.3833262,0.11698985,0.21130365,82.476234,38.388474,8.6190128,8.458519,0,0,0,39.836739,182.44357,0,0,0,13.703812,0,0.96335155,0.63109785,0.036648422,0.036648422,0.36890215,0,360.22256,235.98413,13.703812,13.703812,137.94225,0,1.387,-1.383,1.387,-1.383,0.11679885,0.21113521,0.96335155,0.63109785,0.036648422,0.036648422,0.36890215,0,360.22256,235.98413,13.703812,13.703812,137.94225,0,0.11679885,0.21113521,20.877869,7.8477507,3.7548106,17.284781,6.4508958,3.0702608,3.8449075,64.264656,25.415346,11.885131,1,0,0,1,24,13.566921,0,0,5.6825762,314.16498,21.857622,0,7.3997998,0,23.698362,23.862217,0,6.37115,5.9423227,4.4107962,170.93581,37.736813,147.70607,12.16037,23.862217,0,0,16.724268,32.914639,196.52547,5.6876111,144.94931,29.1,0.76595789,373.92636,551.40759,6.8649998,5.0155387,-206.59299,-1706.9207,26.90852,-8.0726404,8.0726404,-0.56867999,87.77282,9.8275242,-0.56972075,66.860268,0.13878317,-2.6302459,0.55782157,9.88766,0.16561332,0.50075698,67.429993,4.6906881,-205.12552,-1687.3942,36.909908,-8.2257099,8.2257099,-0.68175,0.47043723,6521.5542,3.9294949,4.6399407,-189.69926,-1676.9823,17.428989,-8.0313997,8.0313997,-0.70006001,626.72217,333.10815,293.61398,604.9303,21.791849,462.02103,406.06812,39.494194,55.952904,0.53150851,0.46849146,0.96522886,0.034771148,0.73720235,0.64792371,410.8432,1.0870117,0.13903545,3.1655583,2.5665321,1.1803563,388.54688
mol3375,Oc1cc2CCNCc2cc1OC,222,7,0.42857143,0.75,4,2.5055313,7.1040564,232,19,6,26,38.886436,1.4956322,13,3,0.11111111,6,27,0,3,0.11111111,21,0,7.6314826,6.276021,4.4048934,2.8618073,0,179.21899,13,0,0,10,0,0,0,1,2,0,0,14,9.2591486,6.8449349,6.3088617,3.6161563,0,0.64772749,4.8073549,66,1.9863249,1.1463295,-1.1463295,0.18966775,0.31165785,76.974625,21.326929,25.536053,0,10.324173,0,0,37.628201,0,0,0,0,0,10.408187,0.88620985,0.26364914,0.057125643,0.11379017,0.73635089,0.056664526,161.46581,48.036388,10.408187,20.732361,134.16177,10.324173,1.148,-1.146,1.148,-1.146,0.18902439,0.31151831,0.88620985,0.26364914,0.057125643,0.11379017,0.73635089,0.056664526,161.46581,48.036388,10.408187,20.732361,134.16177,10.324173,0.18902439,0.31151831,9.5510206,4.0221605,1.92,7.8487563,3.2462909,1.5260708,1.9599497,28.972309,16.787691,5.0509868,2,0,0,2,8,0,0,0,0,128.10001,19.420795,19.249496,1.31287,54.395866,0,0,18.439579,6.37115,54.252274,0,35.286369,0,28.926434,5.0274501,0,36.385113,18.01075,16.858006,0,72.594353,18.439579,35.383869,41.490002,0.72218752,182.19817,248.1613,1.313,1.9578371,-100.04116,-544.89691,-58.82793,-8.5050402,8.5050402,0.38416001,39.400253,10.285166,1.8704177,31.205587,0.035617828,-2.9735253,0.55888826,2.6973317,0.075883843,-5.382339,29.335171,1.7704183,-100.36578,-541.38934,-66.057854,-8.5791702,8.5791702,0.082960002,0.46640918,1304.869,2.6983075,1.8629166,-92.567833,-532.94049,-59.483002,-8.5924797,8.5924797,0.28720999,378.76944,297.80453,72.487602,326.37549,52.393929,341.87961,83.070793,225.31694,258.80884,0.78624231,0.1913766,0.8616733,0.1383267,0.90260613,0.21931759,203.49165,0.9721176,0.03437889,2.7677579,1.4891862,0.51318508,184.35938
mol3377,Clc1cccc(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)c1,222,13,0.46153846,0.85714287,7,3.4593163,9.3331623,1997,49,12,42,76.099213,1.811886,14,5,0.11111111,12,45,5,6,0.13333334,28,0,15.358047,10.618802,8.6363735,5.1487174,0,395.806,28,0,0,19,1,0,0,5,3,0,0,31,19.836134,12.430357,13.469234,7.2828231,0,0.39893496,5.9541965,152,1.4501997,2.4381788,-2.4381788,0.12040852,0.14697169,49.462685,51.489697,6.6995511,23.937576,10.324173,25.899061,0,49.019615,78.601562,0,22.717434,3.8753545,27.133842,7.7675405,0.78987372,0.5298416,0.10864019,0.21012628,0.4701584,0.10148609,281.92813,189.11534,38.776737,74.999969,167.81274,36.223236,2.4389999,-2.4360001,2.4389999,-2.4360001,0.12054121,0.14696224,0.78987372,0.5298416,0.10864019,0.21012628,0.4701584,0.10148609,281.92813,189.11534,38.776737,74.999969,167.81274,36.223236,0.12054121,0.14696224,21.240376,9.0133333,4.2579994,15.481152,6.4864955,3.0366719,3.5863721,52.861103,20.940899,10.265556,5,0,0,3,13,45.975922,0,0,18.842079,198.88618,61.155785,13.566921,2.5657001,21.012543,33.919292,47.724434,25.385227,3.185575,69.408775,0,149.88951,0,44.66214,10.78282,47.724434,33.326015,46.39777,6.37115,32.14576,141.14548,16.031063,72.04583,106.39,0.83196765,356.9281,475.74683,3.0409999,4.7329216,-216.42049,-1572.4607,63.001999,-8.6207199,8.6207199,-0.97336,103.92379,29.036087,1.3851472,55.365936,0.050360426,-9.1466455,0.73415583,4.7856722,0.91193378,13.951582,53.980789,3.990145,-215.98442,-1562.0009,22.034439,-8.8729897,8.8729897,-1.04618,0.55121529,6528.9937,4.0614576,4.790597,-193.9415,-1531.5717,27.91592,-8.6388903,8.6388903,-1.07946,613.20972,320.3598,292.84991,499.18283,114.02688,781.35754,713.38239,27.509895,67.975189,0.52243108,0.47756892,0.81404912,0.18595086,1.2742094,1.163358,375.11072,1.1951679,0.12404604,3.586216,2.2543921,1.2630714,331.17188
mol3380,O=C1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3CC(=O)C2(O)C1,222.5,15,0.46666667,0.875,8,3.5509346,9.5103636,2351,63,0,74,86.147705,1.1641582,44,11,0.14285715,0,77,2,11,0.14285715,75,0,20.005987,18.742277,12.800741,12.168886,0,416.646,30,0,0,27,0,0,0,0,3,0,0,33,21.896976,18.896976,14.026346,12.371646,0,0.37824166,6.044394,172,1.5302368,1.8939326,-1.8939326,0.11129044,0.20068459,209.51553,0,8.458519,8.458519,10.324173,0,0,43.506565,119.84233,0,0,0,27.133842,7.7675405,0.8960349,0.45574039,0.080231763,0.10396511,0.54425961,0.023733348,389.78146,198.25027,34.901382,45.225555,236.75674,10.324173,1.9,-1.896,1.9,-1.896,0.11105263,0.20042194,0.8960349,0.45574039,0.080231763,0.10396511,0.54425961,0.023733348,389.78146,198.25027,34.901382,45.225555,236.75674,10.324173,0.11105263,0.20042194,23.168043,8.0939837,3.5702479,21.774899,7.5904536,3.3429017,5.5093784,79.264893,50.017109,12.074722,3,0,0,1,25,27.133842,0,0,0,334.18692,16.917038,13.566921,5.9706998,25.385227,11.375222,47.724434,0,26.464777,0,0,0,207.55246,166.63008,11.99268,47.724434,25.385227,26.464777,0,0,207.55246,11.375222,166.63008,54.369999,0.66262662,435.00702,628.77942,5.9180002,4.0362573,-217.9758,-2091.5994,-176.36441,-9.0325603,9.0325603,0.50977999,444.1044,236.08012,-0.93810487,111.71948,0.41862261,-2.1160173,1.4482805,78.324577,0.14535333,16.780287,112.52419,3.389416,-218.71141,-2053.7834,-124.09356,-9.57586,9.57586,0.36794999,0.79077965,9564.2227,4.7911663,3.9111681,-206.47787,-2075.4719,-180.01369,-9.2061396,9.2061396,0.43880001,709.69971,534.44122,175.25847,615.23236,94.4673,1015.4383,332.29007,359.18274,683.14825,0.75305265,0.24694738,0.86689115,0.13310884,1.4308,0.46821222,474.32663,0.93968153,0.10471822,4.3700523,2.0333228,1.4141574,443.39062
mol3382,O=C1CCC2(C)C(C1)CC(=O)C1C3CCC(C(C)CCC(=O)OCC)C3(C)C(=O)CC12,222.5,16,0.5,1,8,3.5844371,9.6115084,2569,63,0,69,88.245872,1.2789257,38,10,0.1388889,0,72,4,10,0.1388889,68,0,19.57641,17.53517,12.357939,11.048643,1,430.58499,31,0,0,26,0,0,0,0,5,0,0,34,22.551678,17.84457,14.6231,11.405451,0,0.36875206,6.0874629,174,1.538182,2.0145802,-2.0145802,0.13013138,0.1565939,197.06046,23.482065,25.375559,0,0,14.708499,0,53.552929,56.243034,0,0,0,54.267685,2.503756,0.8326757,0.38991046,0.13289382,0.1673243,0.61008954,0.034430493,355.71405,166.5674,56.771439,71.479942,260.62659,14.708499,2.01,-2.013,2.01,-2.013,0.13034827,0.15648286,0.8326757,0.38991046,0.13289382,0.1673243,0.61008954,0.034430493,355.71405,166.5674,56.771439,71.479942,260.62659,14.708499,0.13034827,0.15648286,24.134949,8.9818439,3.9669421,21.381758,7.9237423,3.4888365,5.4652753,75.108131,47.289867,11.914673,4,0,0,0,22,54.267685,0,0,0,295.21997,42.587814,0,4.5517998,0,24.808296,106.44875,20.926258,26.464777,0,0,0,169.81564,133.30406,11.6035,106.44875,0,26.464777,0,0,169.81564,45.734554,133.30406,77.510002,0.7072137,427.194,608.84705,2.7449999,3.1678667,-236.60094,-2171.0681,-229.47374,-9.28335,9.28335,0.62889999,415.88733,221.08675,-3.2310057,103.76514,0.64231426,-5.2561111,-1.3079594,75.076141,0.24127714,18.215893,106.67796,2.8453696,-237.34819,-2125.304,-165.08937,-9.8045998,9.8045998,0.21882001,0.46597826,9299.8223,4.647377,2.748354,-222.75006,-2147.0801,-226.89272,-9.4280796,9.4280796,0.50950998,677.06665,492.85797,184.20868,559.66443,117.4022,990.64447,370.81207,308.64926,619.8324,0.72793126,0.27206877,0.82660168,0.17339829,1.4631418,0.54767442,461.5509,1.0025991,0.10579746,4.0982904,2.0220025,1.3330314,429.46875
mol3385,Clc1ccc(NC(=S)C(=O)c2ccccc2)cc1,222.5,11,0.45454547,0.83333331,6,3.1867447,8.0167646,663,24,12,28,48.083687,1.7172745,10,4,0.13793103,12,29,2,4,0.13793103,15,0,10.963039,7.6961522,6.1154943,4.2320509,0,275.759,18,0,0,14,1,0,0,1,1,0,1,19,12.957819,9.2507124,8.6647034,6.1161566,0,0.52150291,5.2479277,88,1.7498571,1.08964,-1.08964,0.17649974,0.26305249,22.103451,38.388474,40.003525,8.458519,0,0,0,49.019615,90.856468,0,0,0,13.703812,0,0.94780171,0.5849908,0.052198265,0.052198265,0.4150092,0,248.83005,153.5799,13.703812,13.703812,108.95396,0,1.087,-1.09,1.087,-1.09,0.17663294,0.26330274,0.94780171,0.5849908,0.052198265,0.052198265,0.4150092,0,248.83005,153.5799,13.703812,13.703812,108.95396,0,0.17663294,0.26330274,14.409972,6.9632001,4.2666669,11.651969,5.5548,3.3696992,3.5957978,38.289928,14.11007,7.7686729,2,0,0,1,12,44.951431,0,0,5.6825762,178.58669,23.833683,0,3.7605,0,24.411711,0,0,27.047791,0,0,162.28926,0,87.09742,7.8786201,23.862217,0,0,3.185575,24.268105,158.78867,6.40096,84.340675,61.189999,0.80944288,262.53387,340.67752,3.1949999,4.6855922,-131.1234,-752.31995,46.030991,-8.7920504,8.7920504,-1.01353,57.897602,11.182463,1.1507818,40.25148,0.12782043,-1.7972382,1.0215365,2.7568395,0.35014325,2.5574632,39.1007,4.3714137,-131.89323,-747.11029,47.41415,-9.02108,9.02108,-0.97334999,0.48786759,4099.1201,3.8554981,5.2508845,-120.08621,-730.72009,51.973099,-8.8992701,8.8992701,-1.44303,489.73096,242.29771,247.43324,458.53745,31.193499,263.37762,269.70224,5.1355295,6.3246202,0.49475679,0.50524324,0.93630481,0.063695177,0.53780061,0.55071509,277.62277,1.0967298,0.09956716,3.5055766,1.238186,1.106159,251.4375
mol3386,Clc1ccccc1C=C(C#N)c1scc([nH0]1)c1ccc(OC)cc1,222.5,14,0.5,1,7,3.5260298,8.8530531,1471,35,17,37,61.933434,1.6738766,13,6,0.15384616,17,39,1,7,0.17948718,20,1,14.434816,10.773502,8.4343615,5.2647429,0,352.845,24,0,0,19,1,0,0,2,1,0,1,26,16.940947,12.819627,11.70704,7.5824828,0,0.43739632,5.7004399,122,1.4842385,1.3854322,-1.3854322,0.12980835,0.25112158,38.193016,72.816628,20.299505,19.760618,0,0,0,53.436695,105.08743,0,17.742489,0,5.6825762,2.503756,0.97560126,0.549748,0.024398742,0.024398742,0.450252,0,327.3364,184.45294,8.1863317,8.1863317,151.06976,0,1.3839999,-1.3839999,1.3839999,-1.3839999,0.1300578,0.25144508,0.97560126,0.54316562,0.024398742,0.024398742,0.45683438,0,327.3364,182.24442,8.1863317,8.1863317,153.27831,0,0.1300578,0.25144508,18.781065,9.087347,4.8034024,14.243072,6.8025084,3.5620964,4.0370255,50.190308,20.807692,10.086631,2,0,0,0,18,23.425066,0,0,0,276.50687,26.33744,0,5.5625839,10.999887,16.78553,0,47.661102,4.115149,35.383869,0,169.59,17.643185,75.669762,9.9378004,0,58.844772,0,25.960323,12.628504,156.96149,17.643185,105.8102,45.91,0.7865442,335.52271,448.60162,5.0300002,2.0567794,-169.59576,-1107.7437,96.996033,-8.5439196,8.5439196,-0.92719001,67.239075,11.150343,-1.0190647,44.891521,0.0033504439,-2.0318623,0.57727444,4.696732,0.17476377,5.919857,45.910587,2.4263439,-170.4019,-1102.3192,81.654892,-8.6023598,8.6023598,-1.03004,0.55450088,7142.6304,4.4992189,2.9351621,-154.75671,-1082.0648,102.48866,-8.8204002,8.8204002,-1.2984101,606.19739,332.58453,268.32819,592.25281,13.944594,460.29697,371.36624,64.256317,88.930748,0.54864067,0.44264165,0.9769966,0.02300339,0.75931865,0.612616,357.18268,1.0709006,0.033003718,4.7556314,1.6219736,0.86395198,329.48438
mol3387,S=C1SC(=Cc2ccc(OC)cc2)C(=O)N1CN1CCCCC1,222.5,14,0.5,1,7,3.49172,8.724946,1310,33,6,43,71.403954,1.660557,20,5,0.11111111,6,45,3,6,0.13333334,36,0,14.789805,10.629392,9.0144558,4.6487174,0,348.491,23,0,0,17,0,0,0,2,2,0,2,25,16.233841,11.664926,11.169035,5.7828231,0,0.45137304,5.643856,118,1.4781047,1.6333369,-1.6333369,0.16302752,0.21300685,104.68784,72.980316,31.384512,0,0,12.949531,0,56.375877,52.971741,0,0,0,13.566921,2.503756,0.91646951,0.36099854,0.046257135,0.083530501,0.63900143,0.037273366,318.4003,125.4183,16.070677,29.020208,222.0022,12.949531,1.633,-1.6339999,1.633,-1.6339999,0.16289039,0.2129743,0.91646951,0.36099854,0.046257135,0.083530501,0.63900143,0.037273366,318.4003,125.4183,16.070677,29.020208,222.0022,12.949531,0.16289039,0.2129743,17.811199,8.3927336,4.5454545,16.367994,7.6817155,4.1477242,5.4667077,52.859859,32.118141,9.7318029,3,0,0,0,15,44.951431,0,0,0,253.66968,34.56348,0,2.8838,10.999887,11.507411,23.862217,54.889908,3.185575,36.934601,0,70.572739,74.248398,82.654999,9.8298998,23.862217,17.248516,0,9.9797373,0,127.17796,77.791878,112.79544,64.870003,0.77705014,347.4205,448.4794,3.483,2.668623,-168.85367,-1219.9182,6.8054199,-8.7457504,8.7457504,-1.22857,50.568558,16.913946,0.40554297,40.442177,0.053364426,-3.8910875,0.4340561,3.1165497,0.67802083,-10.391537,40.036636,2.9003711,-172.23914,-1217.488,-12.02948,-8.9812498,8.9812498,-1.02578,0.81192082,5759.6631,4.0653949,3.7649155,-156.32324,-1191.715,3.9865501,-9.0550299,9.0550299,-1.69778,599.70599,441.31931,150.6033,569.6665,30.039513,720.67444,246.0858,290.716,474.58865,0.73589277,0.25112855,0.94990963,0.050090399,1.2017128,0.41034406,364.89633,1.0549843,0.1066561,3.9156411,1.8668125,1.2787796,330.32812
mol3389,O=[N+]([O-])c1ccc(cc1)C1=NN(c2ccccc2)C(=O)C1=NO,223,12,0.5,1,6,3.3181326,8.7511225,1203,37,12,33,58.642365,1.7770414,10,4,0.11428571,12,35,4,5,0.14285715,19,0,11.656965,8.1961527,6.5693574,4.4820509,0,310.26898,23,0,0,15,0,0,0,4,4,0,0,25,16.396976,9.828063,11.113392,6.4494896,0,0.45137304,5.643856,120,1.6298628,1.8739904,-1.8739904,0.16100213,0.141542,26.718348,49.116058,6.6995511,6.6995511,10.324173,6.6995511,12.949531,49.019615,36.764713,10.885262,9.4210396,0,58.664112,0,0.68785429,0.58020097,0.20659178,0.31214571,0.41979903,0.10555394,195.32414,164.75475,58.664112,88.637367,119.20676,29.973255,1.877,-1.873,1.877,-1.873,0.16089505,0.14148425,0.68785429,0.58020097,0.20659178,0.31214571,0.41979903,0.10555394,195.32414,164.75475,58.664112,88.637367,119.20676,29.973255,0.16089505,0.14148425,17.811199,7.9200001,3.8194444,11.914445,5.19168,2.4653332,2.6893907,40.67593,15.12607,8.0021572,4,0,0,1,11,33.873222,0,0,0,148.51303,73.678787,16.965525,2.1759,3.0017917,17.857895,49.46632,50.935009,3.185575,36.06287,0,158.78867,0,5.513495,8.3625202,30.947832,36.06287,79.540901,3.185575,5.513495,158.78867,10.772279,0,111.08,0.83472311,283.96152,371.70291,2.9400001,4.0445738,-180.36847,-1120.1697,103.87386,-8.9758902,8.9758902,-1.78202,83.677505,27.574844,2.2654912,50.916512,0.0013281485,-5.7420325,1.3045412,3.8623857,1.0103669,0.017893668,48.65102,4.3450489,-180.77307,-1116.6632,75.045479,-8.9260502,8.9260502,-1.79479,0.76749432,5220.6167,4.101963,4.4489064,-162.51323,-1089.8727,69.930771,-9.02841,9.02841,-1.9283201,514.12341,264.52026,249.60318,339.28436,174.8391,496.50452,467.50677,14.917071,28.997755,0.51450729,0.48549271,0.65992779,0.34007218,0.96573019,0.90932786,298.2019,1.11941,4.2494023e-05,3.7748988,2.0199137,0.024607599,277.17188
mol3391,S1c2[nH0][nH0]c([nH0]2NC1C=CC)c1cccc([N+](=O)[O-])c1,223,11,0.45454547,0.83333331,6,3.1804495,8.3380861,823,29,11,31,58.897148,1.8999079,11,4,0.12121212,11,33,2,5,0.15151516,20,0,11.371548,7.0414519,6.8303275,3.3153841,0,289.319,20,0,0,12,0,0,0,5,2,0,1,22,14.112519,8.1293917,9.6858721,4.5816817,0,0.49991596,5.4594316,106,1.6069313,1.5634249,-1.5634249,0.17385003,0.165233,39.514507,39.007759,8.6190128,11.190562,13.166624,6.6995511,0,18.747677,68.780235,18.842079,0,3.8753545,33.931049,0,0.78018975,0.54950631,0.14409333,0.21981023,0.45049369,0.075716898,204.70183,144.17639,37.806404,57.672577,118.19801,19.866175,1.563,-1.564,1.563,-1.564,0.17402431,0.16496164,0.78018975,0.54950631,0.14409333,0.21981023,0.45049369,0.075716898,204.70183,144.17639,37.806404,57.672577,118.19801,19.866175,0.17402431,0.16496164,14.917356,6.405827,3.1224489,11.412733,4.8262696,2.3261907,2.7540464,38.458721,18.201277,7.4942794,2,0,0,1,11,18.842079,0,0,9.4210396,158.93222,64.987785,0,2.1767001,0,60.076431,2.3471277,50.935009,0,0.69307917,0,111.3726,0,68.302307,7.5933099,7.0856161,35.102585,51.628086,2.3471277,26.158472,105.85911,0,65.545555,88.559998,0.8521769,262.37442,339.5058,2.5639999,10.657982,-153.95125,-935.61957,166.81007,-8.8474598,8.8474598,-1.2733099,43.776642,12.361326,-0.74913532,26.393921,0.038748655,-6.9509525,-0.6999343,4.3068876,0.34860918,1.3756934,27.143057,9.9240999,-155.7878,-934.84662,122.64352,-9.4976301,9.4976301,-1.44767,1.4661109,4333.2729,3.8700764,10.533952,-137.44461,-905.29694,127.73124,-9.2802,9.2802,-1.43235,497.93903,254.05486,243.88417,397.45758,100.48144,397.08774,381.43484,10.170688,15.652902,0.51021278,0.48978722,0.79820532,0.20179465,0.79746258,0.76602721,286.62411,1.1603945,0.058246873,3.7538526,1.5298367,0.90596938,249.32812
mol3396,S1CN(C[nH0]2c1[nH0][nH0]c2c1ccccc1)c1[nH0]cccc1,223.5,11,0.45454547,0.83333331,6,3.1783991,8.4874201,919,32,17,34,54.655022,1.6075007,13,2,0.054054055,17,37,0,2,0.054054055,20,0,12.071178,8.6103659,7.6762795,3.4493587,0,295.37,21,0,0,15,0,0,0,5,0,0,1,24,14.070704,10.087576,10.415816,5.0580783,0,0.49641782,5.5849624,114,1.4053723,1.4935243,-1.4935243,0.12999918,0.19284967,18.954454,88.301743,11.190562,24.357187,0,0,0,24.509808,93.290039,18.842079,0,5.6825762,0,0,0.98007011,0.49915925,0.01992988,0.01992988,0.50084072,0,279.44586,142.32451,5.6825762,5.6825762,142.80394,0,1.492,-1.492,1.492,-1.492,0.1300268,0.19302949,0.98007011,0.49915925,0.01992988,0.01992988,0.50084072,0,279.44586,142.32451,5.6825762,5.6825762,142.80394,0,0.1300268,0.19302949,14.583333,6.6299357,3.0623817,10.916617,4.8852258,2.2292094,2.5395305,43.468307,23.09169,8.3797922,3,0,0,0,13,24.524654,0,0,0,215.8027,35.547749,0,2.9058001,3.1243138,52.010635,0,16.804737,0,0.69307917,0,163.87332,0,52.558212,8.3104,0,52.010635,3.8173931,0,7.8414154,176.37057,16.804737,32.21954,46.84,0.77530378,285.12845,380.97324,3.4920001,7.2451677,-144.16188,-975.65906,175.44466,-8.5698795,8.5698795,-0.3436,62.420525,11.666162,-1.6269568,38.60775,0.28456387,-3.1811175,0.31510335,3.0242796,0.47680837,8.522666,40.234707,7.3633127,-145.88005,-975.93927,114.34519,-9.21138,9.21138,-0.44367,0.89524305,3778.0217,3.5764244,8.4475479,-128.87558,-945.95392,135.65227,-8.9525404,8.9525404,-0.55730999,513.15717,283.63507,229.52209,507.47147,5.6857095,423.18353,342.44696,54.112972,80.736557,0.55272555,0.44727448,0.98892015,0.01107986,0.8246665,0.66733348,296.81525,1.0689104,0.071391732,3.2830541,1.9048324,0.8772068,276.32812
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mol3417,[S+2]([O-])([O-])([O-])O.[N+]=1c2ccccc2NC(C)=CC=1C,225,6,0.83333331,5,1,2.3435569,7.2860804,240,20,6,32,58.643284,1.8326026,14,3,0.09375,6,32,2,3,0.09375,24,0,10.783455,6.8867512,6.4524231,3.4047005,0,270.30899,18,0,0,11,0,0,0,2,4,0,1,18,13.759149,7.8449349,8.2540197,4.621027,0,0.50325835,5.1699252,86,1.3024188e-08,1.7587117,-1.7587117,0.25765845,0.18332519,68.8498,54.863422,8.6190128,6.6995511,6.6995511,0,8.6190128,37.702133,24.509808,0,0,0.13689101,48.161674,10.208881,0.73160982,0.43886828,0.21270041,0.26839015,0.56113172,0.055689748,201.24373,120.71939,58.507446,73.826012,154.35036,15.318564,1.761,-1.756,1.761,-1.756,0.25724021,0.18337131,0.73160982,0.41451249,0.21270041,0.26839015,0.58548754,0.055689748,201.24373,114.01984,58.507446,73.826012,161.0499,15.318564,0.25724021,0.18337131,16.055555,6.9632001,7.2589793,13.831044,5.9423709,6.1518536,4.5660663,37.003101,24.058899,6.8199115,1,3,2,1,7,48.024784,48.024784,11.365152,11.365152,137.85938,43.31097,16.008261,-0.37220001,39.716282,93.025032,9.800581,0,0,2.7567475,0,88.215919,0,72.165527,6.7041402,89.04306,22.930752,0,2.7567475,23.524246,88.215919,2.7567475,76.452614,97.440002,0.83128339,275.06973,325.17068,1.193,5.5965209,-151.38792,-885.39673,-126.19992,-8.1577797,8.1577797,-0.59647,56.362892,27.297215,-31.777842,17.692122,0.0031381482,-29.316626,-0.18600363,4.4155951,14.98143,7.1408253,49.469963,5.6867967,-153.04597,-869.89435,37.715858,-8.6292601,8.6292601,-1.7047499,3.8112674,2991.6082,3.3267648,6.4446487,-138.9839,-876.80994,-145.10052,-8.6571798,8.6571798,-0.87106001,477.05328,290.50339,178.56061,367.26932,109.78397,511.57645,313.55243,111.94276,198.02402,0.60895371,0.37429911,0.76987064,0.23012938,1.0723675,0.65726924,273.83612,1.1280501,0.032632899,2.8281262,2.2011395,0.51088905,239.625
mol3418,O=C1N(C)C=C(CCC(=O)O)C(=O)N1C,225,8,0.5,1,4,2.8014851,7.5107145,372,22,0,27,46.833088,1.7345588,12,6,0.22222222,0,27,4,6,0.22222222,23,0,8.5579491,5.9915638,4.4052076,1.7457819,0,212.205,15,0,0,9,0,0,0,2,4,0,0,15,11.585422,6.4307213,6.930428,2.0580783,0,0.56650949,4.9068904,72,2.52264,1.6889592,-1.6889592,0.19624023,0.19613254,116.78701,4.2653861,0,0,10.324173,27.65803,17.440542,8.701313,0,0,0,13.566921,27.133842,7.7675405,0.55534613,0.24468607,0.20744443,0.4446539,0.75531393,0.23720945,129.75371,57.169617,48.468304,103.89104,176.47514,55.422745,1.689,-1.688,1.689,-1.688,0.19597395,0.19609004,0.55534613,0.24468607,0.20744443,0.4446539,0.75531393,0.23720945,129.75371,57.169617,48.468304,103.89104,176.47514,55.422745,0.19597395,0.19609004,13.066667,5.3650794,3.2256,9.375,3.7485828,2.2049999,2.3428643,29.249516,19.952484,5.2020745,4,0,0,2,6,27.133842,0,0,0,121.92396,45.098572,27.133842,0.25889999,0,24.082832,47.724434,25.385227,0,68.97995,0,17.214357,37.736813,23.862217,5.0881801,71.586647,6.2486277,25.385227,3.185575,0,54.951168,17.834204,65.794373,77.919998,0.81048298,233.64476,261.82535,-1.097,6.8574414,-130.67113,-709.61279,-140.81245,-9.8486605,9.8486605,-0.64346999,22.403131,5.9822912,-10.46572,23.820057,0.026273955,-5.186996,0.22837526,2.0314913,8.2059984,-9.6853561,34.285778,6.1912198,-131.142,-703.22546,-145.0594,-9.9747105,9.9747105,-0.65746999,0.85086221,1826.5505,2.933851,7.2425799,-119.32427,-693.66785,-166.22781,-9.7855196,9.7855196,-0.93391001,393.27536,293.21906,100.05631,255.38727,137.88809,495.24698,168.89505,193.16273,326.35193,0.74558204,0.25441796,0.64938539,0.35061461,1.2592881,0.42945752,217.74409,1.1128417,0.060401607,2.5028031,1.7650595,0.61510742,190.6875
mol3419,Nc1ccc(cc1)C=CC1=[N+]=C2C=CC=CC2=N1,225,11,0.45454547,0.83333331,6,3.2404358,7.9917469,682,23,6,30,40.828922,1.3609641,12,3,0.09375,6,32,6,4,0.125,20,0,9.7452803,8.2735023,5.7425032,4.559401,0,234.282,18,0,0,15,0,0,0,3,0,0,0,20,12.372033,9.957819,8.8096628,6.5993195,0,0.53921634,5.321928,94,1.3972473,1.1815749,-1.1815749,0.13764396,0.2558066,6.6995511,42.653858,23.937576,11.190562,0,0,0,70.18261,61.274521,0,5.6825762,5.6825762,0,6.6511192,0.94728178,0.63889819,0.052718248,0.052718248,0.36110178,0,221.62126,149.4734,12.333695,12.333695,84.481552,0,1.895,-0.89700001,1.895,-0.89700001,0.22110818,0.33667782,0.86646664,0.50549918,0.028429059,0.13353333,0.49450079,0.10510428,202.71417,118.26405,6.6511192,31.240784,115.69091,24.589664,0.22110818,0.33667782,13.005,5.9698215,3.3217993,8.4984856,3.7928009,2.0666294,1.7907258,37.701515,15.098484,7.1208825,2,0,0,1,11,11.365152,0,0,17.742489,160.29349,31.289217,0,2.8669,32.897186,3.8594465,0,0,3.185575,36.327808,0,158.78867,17.643185,2.7567475,7.6551399,0,33.57106,0,5.9423227,2.7567475,191.68585,21.50263,0,50.740002,0.70173812,233.95496,333.85959,3.825,5.3200407,-117.19563,-690.27643,151.80943,-8.6080999,7.8777699,-5.2650199,137.73416,35.594975,-1.2783523,28.389212,2.2088964,-4.398715,-5.1562786,47.240299,69.896278,29.45706,29.667564,2.3110523,-117.33706,-688.38354,119.61984,-8.9144297,8.30198,-5.4774399,0.28895047,3947.2432,4.1046629,1.4601113,-106.04774,-672.18701,129.40144,-8.3639402,8.9513798,-5.93823,486.0546,257.31226,228.74234,455.57843,30.476147,303.62845,270.37344,28.569912,33.255013,0.52938962,0.47061038,0.93729889,0.062701076,0.62467974,0.55626148,267.82501,0.97942698,0.0053257504,4.3583956,1.3202647,0.31806585,239.20312
mol3421,O=C1C2Cc3ccccc3CC2C(=O)C2Cc3ccccc3CC12,225.5,11,0.45454547,0.83333331,6,3.166868,8.8909397,1206,47,12,44,53.668934,1.2197485,20,0,0,12,48,2,0,0,34,0,13.573127,12.75663,8.9315224,8.5232744,0,316.39999,24,0,0,22,0,0,0,0,2,0,0,28,16.258783,14.258784,11.720346,10.565646,0,0.46012789,5.8073549,140,1.3847303,1.3154647,-1.3154647,0.10751213,0.22559115,51.184631,34.123089,16.917038,0,0,0,0,43.639412,98.03923,0,0,0,27.133842,0,0.89988887,0.62283868,0.10011112,0.10011112,0.37716129,0,243.9034,168.81248,27.133842,27.133842,102.22476,0,1.318,-1.3099999,1.318,-1.3099999,0.10698027,0.22671756,0.89988887,0.62283868,0.10011112,0.10011112,0.37716129,0,243.9034,168.81248,27.133842,27.133842,102.22476,0,0.10698027,0.22671756,16.193878,6.3106575,2.6441207,12.098514,4.6503162,1.929216,2.3442461,53.659859,23.78014,9.3990183,2,0,0,0,20,27.133842,0,0,0,207.37025,16.917038,0,3.20048,0,11.375222,47.724434,0,30.385485,75.473625,0,141.14548,0,0,9.1674004,47.724434,0,17.643185,12.7423,0,216.61909,11.375222,0,34.139999,0.70498323,271.03723,448.80499,2.392,0.42466104,-161.8856,-1226.6826,-39.780891,-9.3967695,9.3967695,0.30436,64.096962,5.0257158,-2.6509876,50.772202,0.056326356,-3.6055701,0.015560526,6.0444655,0.052963458,2.1826873,53.423191,0.55937552,-162.14935,-1212.1566,-23.20928,-9.4186602,9.4186602,0.0094799995,0.083482273,5120.0093,4.0226951,0.38796392,-151.86913,-1205.597,-37.007801,-9.4909296,9.4909296,0.18826,546.43372,334.98734,211.44638,498.46921,47.964508,441.51331,276.99475,123.54095,164.51855,0.61304295,0.38695705,0.91222262,0.087777361,0.80799061,0.50691372,329.02835,0.98552585,0.022569416,3.9939435,1.5773939,0.60001493,321.04688
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mol3426,O=C(NN)c1c[nH0+]([O-])ccc1C,225.8,6,0.5,1,3,2.407438,6.87676,192,16,6,21,37.302967,1.7763319,9,4,0.19047619,6,21,1,4,0.19047619,14,0,6.5731111,4.2320509,3.3524549,1.9106836,1,167.168,12,0,0,7,0,0,0,3,2,0,0,12,9.1378279,4.8533711,5.6470656,2.5605135,0,0.65002245,4.5849624,56,2.5190039,1.643172,-1.643172,0.16541412,0.33483103,25.051062,4.2653861,27.977337,42.110844,0,12.949531,0,20.956217,0,0,0,10.389583,17.442276,16.965525,0.67577541,0.36917874,0.25151843,0.32422459,0.63082123,0.072706155,120.36085,65.753601,44.797382,57.746914,112.35416,12.949531,1.6440001,-1.643,1.6440001,-1.643,0.16545013,0.33475351,0.67577541,0.36917874,0.25151843,0.32422459,0.63082123,0.072706155,120.36085,65.753601,44.797382,57.746914,112.35416,12.949531,0.16545013,0.33475351,10.083333,4.296875,2.4930749,7.3753104,3.043287,1.721254,1.8704321,23.225138,11.094863,4.3238087,3,0,0,2,6,30.532444,0,0,9.4210396,90.233032,12.949531,21.480953,-0.76808,54.70948,5.2587838,0,26.836138,30.233366,0,0,52.071899,0,33.326015,4.1792598,27.908802,0,44.724369,6.37115,32.774666,52.071899,5.2587838,33.326015,80.580002,0.8018508,178.10776,208.47768,-0.285,3.4782288,-98.814964,-480.39954,24.00009,-9.1033001,9.1033001,-0.90592003,30.783207,3.7531974,-2.2370121,19.406073,0.011705894,-14.077278,0.54249609,1.9274137,0.44113454,5.1423211,21.643085,3.5632224,-99.083832,-478.1915,28.5868,-9.0504303,9.0504303,-1.08073,1.2572634,1055.2454,2.5124657,2.8451779,-88.44104,-463.95447,9.4807301,-9.3580103,9.3580103,-1.13397,351.14459,236.24588,114.89872,254.01555,97.129059,388.38821,188.77859,121.34716,199.60962,0.67278802,0.32721198,0.72339296,0.27660701,1.1060635,0.53760928,184.88911,1.091598,0.057954017,2.2318859,1.6293347,0.53729618,153.14062
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mol3445,O(C)c1ccccc1C=C(C#N)c1[nH0]c2ccccc2[nH0]1C,227,10,0.5,1,5,3.1683803,8.6392822,1040,35,15,37,54.332878,1.4684561,15,6,0.15384616,16,39,1,7,0.17948718,21,1,12.446041,10.696153,6.9096708,4.7320509,0,289.33798,22,0,0,18,0,0,0,3,1,0,0,24,15.526733,12.53517,10.740713,6.857738,0,0.46637034,5.5849624,114,1.6384889,1.5153338,-1.5153338,0.10027085,0.22920705,63.241043,75.250793,20.299505,11.190562,0,0,0,49.019615,61.274521,0,17.742489,5.6825762,0,2.503756,0.97326517,0.44487521,0.026734821,0.026734821,0.55512476,0,298.01852,136.22296,8.1863317,8.1863317,169.9819,0,1.518,-1.515,1.518,-1.515,0.10013175,0.2290429,0.97326517,0.44487521,0.026734821,0.026734821,0.55512476,0,298.01852,136.22296,8.1863317,8.1863317,169.9819,0,0.10013175,0.2290429,16.84375,7.7134986,3.5916824,11.095073,4.9696903,2.2770543,2.5063217,45.783894,22.274105,8.730423,2,0,0,0,14,23.425066,0,0,0,236.55093,35.551941,0,4.0052838,10.999887,18.684622,0,47.661102,5.513495,35.383869,0,148.61932,17.643185,38.140617,8.7473001,0,60.743866,0,27.358669,7.4738488,141.14548,17.643185,68.281059,50.84,0.70632571,306.20486,409.63821,3.6760001,3.0069711,-149.54828,-1014.8862,111.59679,-8.8142405,8.8142405,-0.61403,66.803444,10.057218,1.0062798,43.697559,0.039346006,-2.4966273,0.39475819,4.0355535,0.18747263,8.5790091,42.69128,3.0821373,-149.79251,-1009.6797,79.001411,-8.7949495,8.7949495,-0.51569003,0.34078944,4218.3906,3.8183053,2.8496685,-136.21341,-991.91272,88.034691,-8.8528404,8.8528404,-0.71886998,551.42603,353.07266,198.35338,534.52753,16.898483,535.96429,300.50537,154.71927,235.45891,0.64029014,0.35970986,0.96935493,0.030645058,0.97196043,0.54496044,320.27374,1.0056279,0.028871883,3.8340168,1.9425435,0.65146571,287.71875
mol3446,O=C(N)NN=C(C)C(=O)Nc1ccc(OC)cc1,227,12,0.5,1,6,3.3306487,8.0009861,716,22,6,32,55.888397,1.7465124,14,9,0.28125,6,32,3,10,0.3125,23,0,10.05871,6.809401,5.0778766,2.5713673,0,250.258,18,0,0,11,0,0,0,4,3,0,0,18,13.543606,7.7151785,8.5240755,3.5436769,0,0.50325835,5.1699252,82,2.2211308,2.0760696,-2.0760696,0.16073279,0.16889192,44.493366,38.316223,6.6995511,34.476051,0,12.949531,17.440542,67.767296,0,0,9.4210396,17.442276,13.566921,9.2917662,0.739977,0.43216112,0.14823912,0.260023,0.56783885,0.11178387,201.17352,117.4893,40.300964,70.69104,154.37526,30.390074,2.0739999,-2.0769999,2.0739999,-2.0769999,0.16104147,0.16899374,0.739977,0.43216112,0.14823912,0.260023,0.56783885,0.11178387,201.17352,117.4893,40.300964,70.69104,154.37526,30.390074,0.16104147,0.16899374,16.055555,8.2268429,6.1440001,11.822047,5.9386692,4.3702898,3.9004014,35.501102,19.796898,6.5727286,3,0,0,3,6,36.554882,0,0,32.846104,128.30086,54.75145,0,0.67790002,61.785305,30.856237,23.862217,0,0,52.046875,0,70.572739,0,65.188408,6.7451801,47.724434,27.662895,17.888229,5.2434282,53.664684,70.572739,12.845488,68.709885,105.81,0.782251,271.86456,319.92032,0.19400001,4.0533271,-146.94722,-842.29407,-40.22617,-8.5975399,8.5975399,-0.23124,53.353565,14.983016,-5.6736374,27.806805,0.094346248,-6.7238507,1.5794728,2.326395,3.5217259,6.5635295,33.480442,4.1260343,-147.38708,-836.05402,-51.519718,-8.7735205,8.7735205,-0.055100001,0.78404373,3879.9993,3.9375114,4.6233201,-132.15974,-820.35187,-49.581268,-8.6842804,8.6842804,-0.43160999,487.81107,320.18039,167.63065,382.47842,105.33264,664.05414,348.16885,152.54976,315.88531,0.65636152,0.34363848,0.78407085,0.21592918,1.3612938,0.71373713,272.20679,1.0864545,0.029019361,3.8411789,1.7020317,0.65434754,230.34375
mol3447,O=[N+]([O-])c1cc(NC(=O)C)c(cc1C=Cc1ccccc1)C=Cc1ccccc1,227,14,0.5,1,7,3.5596733,9.4471655,2366,41,18,49,71.888229,1.4671068,20,8,0.15686275,18,51,4,10,0.19607843,29,0,15.909563,13.737604,9.0903139,7.7974348,0,384.435,29,0,0,24,0,0,0,2,3,0,0,31,20.639618,16.35516,14.024878,11.142997,0,0.3796615,5.9541965,144,1.5923929,1.9991485,-1.9991485,0.14014152,0.16289474,43.79874,81.182304,0,8.6190128,12.949531,6.6995511,0,31.135427,159.31375,0,0,0,47.497971,0.13689101,0.8280648,0.60839218,0.12172456,0.17193519,0.39160782,0.050210621,324.04922,238.08405,47.634861,67.283943,153.24913,19.649082,1.998,-2.0009999,1.998,-2.0009999,0.14014015,0.16291854,0.8280648,0.60839218,0.12172456,0.17193519,0.39160782,0.050210621,324.04922,238.08405,47.634861,67.283943,153.24913,19.649082,0.14014015,0.16291854,23.658689,12.142772,7.5711999,15.927549,8.0488548,4.9612498,4.420639,60.181862,24.73814,11.398189,1,0,0,1,22,13.566921,0,0,5.6825762,295.20654,60.279682,0,5.8940001,0,30.35515,23.862217,50.935009,12.7423,0,0,211.71822,70.572739,38.839512,11.81401,30.947832,0,50.935009,12.7423,23.524246,211.71822,75.83152,33.326015,74.919998,0.71862739,391.33316,534.95734,6.4099998,4.04703,-204.58374,-1539.4116,86.242989,-8.9050503,8.9050503,-0.96907002,102.17005,10.368923,-3.9656885,59.463474,0.34528238,-4.3219256,1.3806298,5.5966763,0.61951166,25.015066,63.429161,5.5383544,-204.93428,-1518.5328,82.004646,-9.3043604,9.3043604,-0.99265999,0.89720857,8466.5996,4.6929188,4.0240655,-188.733,-1509.942,58.717831,-9.11063,9.11063,-1.08327,685.40607,381.05338,304.35269,586.12976,99.276306,761.34467,609.00977,76.700676,152.3349,0.55595273,0.44404727,0.85515696,0.14484304,1.1107936,0.8885386,419.80673,0.99481803,0.014028981,4.2381663,2.7547626,0.50198537,386.4375
mol3448,O=C(O)C1NC(C)(C)C=2=Nc3ccccc3C=2C1,227.5,8,0.5,1,4,2.7325435,8.0762062,534,31,0,33,50.558678,1.5320811,15,4,0.11428571,0,35,5,4,0.11428571,30,0,10.396534,8.5938578,6.0414467,4.6278272,0,243.286,18,0,0,14,0,0,0,2,2,0,0,20,12.913849,9.4996357,8.4880009,5.7550015,0,0.53921634,5.321928,102,1.8378959,1.487043,-1.487043,0.18632661,0.22197364,36.331627,31.172441,15.318564,0,10.324173,14.708499,0,60.66011,36.764713,0,0,0,19.386389,7.7675405,0.77547783,0.53597462,0.11682422,0.22452217,0.46402541,0.10769795,180.24745,124.57875,27.153929,52.1866,107.85531,25.032671,1.444,-1.4400001,1.444,-1.4400001,0.19182825,0.22916667,0.77547783,0.51786065,0.11682422,0.22452217,0.48213935,0.10769795,180.24745,120.36845,27.153929,52.1866,112.06561,25.032671,0.19182825,0.22916667,13.005,4.528616,2.1768708,9.891531,3.3842685,1.6056472,1.8597553,38.445896,19.336105,6.7111878,4,0,0,3,12,5.6825762,0,0,0,155.67555,21.408051,32.816418,1.62069,18.01075,10.502212,27.844185,29.367195,0,23.156679,0,70.572739,18.868406,66.652031,6.9239502,23.862217,16.78553,47.377945,10.353119,0,89.441139,10.502212,66.652031,61.689999,0.73947018,232.43405,329.00043,1.3049999,4.587976,-132.33545,-846.76794,5.7049999,-9.2860403,8.6173401,-5.46422,118.86609,40.398647,1.5501827,26.651846,3.8669641,-8.585042,-10.644475,50.877277,76.492546,7.7158279,25.101664,5.065568,-132.67101,-842.80927,-9.2512703,-9.2605305,8.7024403,-5.5437698,0.81107014,2279.4309,3.0609388,4.3676133,-121.44773,-831.09784,-19.07168,-9.4636602,8.7685699,-5.6282701,446.702,285.80893,160.89305,340.66953,106.03247,408.42099,229.59439,124.91589,178.82658,0.63982016,0.36017984,0.76263267,0.23736735,0.914303,0.51397663,262.61636,1.0206689,0.11598942,2.548614,1.8921592,0.8679871,238.35938
mol3449,S=C(Nc1ccccc1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,227.5,10,0.5,1,5,3.2007303,8.9017506,1295,38,12,51,68.673065,1.3465307,27,12,0.23076923,12,52,1,12,0.23076923,39,0,16.213409,14.041451,8.6513634,7.3153839,0,341.51898,24,0,0,21,0,0,0,1,1,0,1,25,18.120956,15.413849,10.998037,9.0268402,0,0.42571631,5.643856,126,2.1063349,1.4241899,-1.4241899,0.15260372,0.25225076,83.476501,38.316223,40.003525,0,10.324173,0,0,64.320847,149.25078,0,0,0,0.13689101,7.7675405,0.95368707,0.56269825,0.020082576,0.046312924,0.43730173,0.026230348,375.36786,221.47606,7.9044313,18.228603,172.12042,10.324173,1.428,-1.423,1.428,-1.423,0.15196079,0.2522839,0.95368707,0.56269825,0.020082576,0.046312924,0.43730173,0.026230348,375.36786,221.47606,7.9044313,18.228603,172.12042,10.324173,0.15196079,0.2522839,20.313601,7.7091413,5.25,17.009705,6.402534,4.3344979,4.5377173,59.765411,31.316589,10.414467,2,0,0,2,18,31.384512,0,0,5.6825762,293.73578,23.833683,13.566921,5.5468001,25.385227,18.7241,0,0,9.5567245,0,0,123.50229,0,253.1483,10.72725,0,25.385227,0,14.800153,20.767498,123.50229,0.71334887,245.14812,64.349998,0.67887074,393.59647,503.06924,5.8080001,4.0573058,-163.99463,-1321.3081,5.5585399,-8.3495703,8.3495703,-0.59704,107.03519,14.104156,-0.98509163,64.076591,0.031592358,5.0645442,1.8861632,10.509777,0.2066005,16.426916,65.061684,2.9532554,-165.81451,-1309.6469,37.536369,-8.6347904,8.6347904,-0.55338001,0.35877535,5436.7227,3.9898922,5.2175293,-153.76926,-1299.9669,4.31078,-8.4870501,8.4870501,-1.02801,633.89386,439.73117,194.16267,622.79852,11.095336,627.9361,276.29349,245.56851,351.64264,0.69369847,0.30630156,0.98249656,0.017503461,0.99060136,0.4358671,397.94818,0.94130987,0.12396383,3.5365958,2.3950899,1.2451823,362.8125
mol3452,BrC(c1ccccc1)=C(Br)c1ccccc1,227.5,9,0.44444445,0.80000001,5,2.9087234,7.6952562,448,22,12,26,33.689182,1.2957377,10,2,0.074074075,12,27,1,3,0.11111111,14,0,11.701425,7.7735028,6.5353284,4.5713673,0,338.04199,16,0,2,14,0,0,0,0,0,0,0,17,11.380469,9.3804693,7.7876935,6.6329932,0,0.56510133,5.0874629,78,1.8527932,0.69914615,-0.69914615,0.089219205,0.088282295,4.5044155,42.653858,0,0,0,0,0,91.666779,122.54904,0,0,0,0,0,1,0.81957555,0,0,0.18042445,0,261.37408,214.21582,0,0,47.158276,0,0.69999999,-0.70200002,0.69999999,-0.70200002,0.088571429,0.088319086,1,0.81957555,0,0,0.18042445,0,261.37408,214.21582,0,0,47.158276,0,0.088571429,0.088319086,12.456747,6.0743804,3.25,11.830418,5.7479973,3.0669899,4.2500753,37.407928,13.51207,7.5523753,0,0,0,0,16,0,0,0,0,254.25613,0,0,5.3021998,0,0,0,0,6.37115,0,0,182.54205,0,91.908188,7.7551999,0,0,0,6.37115,6.110209,176.43184,0,91.908188,0,0.98046964,261.37408,344.77557,6.2639999,2.2260005,-114.28053,-644.59454,75.947128,-9.5921297,9.5921297,-0.21013001,52.694649,2.0309978,0.91691166,32.271275,0.00014793515,-0.27376723,-0.45131019,3.907474,0.040240079,14.936064,31.354362,2.4590082,-113.83573,-641.75,68.503708,-9.53755,9.53755,-0.38499001,0.31876644,2875.9702,2.9168015,2.119288,-109.20243,-631.16211,78.758682,-9.7721701,9.7721701,-0.88529998,460.41257,189.228,271.18457,460.41257,0,132.45959,190.37158,81.956589,57.91198,0.41099659,0.58900344,1,0,0.28769761,0.4134804,278.0437,1.2903136,0.35653251,2.2833755,1.6121595,1.3634113,261.98438
mol3453,[Cl+3]([O-])([O-])([O-])[O-].O=C(Nc1ccccc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1,227.5,12,0.91666669,11,1,3.390569,9.2714367,1874,40,24,50,81.585281,1.6317056,18,5,0.096153848,24,52,1,5,0.096153848,27,0,17.398338,13.314955,10.600764,7.6367512,0,451.862,32,0,0,24,1,0,0,1,6,0,0,34,22.97648,16.062267,15.292827,11.082483,0,0.35236704,6.0874629,160,2.4335113e-08,2.6006327,-2.6006327,0.1400505,0.12386879,6.6995511,103.64699,0,8.6190128,0,12.949531,16.917038,73.529427,110.29414,14.74075,0,67.279411,13.566921,0.13689101,0.74123472,0.65256959,0.18904544,0.25876531,0.34743041,0.069719858,317.52988,279.54752,80.983223,110.84979,148.83212,29.86657,2.605,-2.6029999,2.605,-2.6029999,0.13973129,0.12370342,0.74123472,0.65256959,0.18904544,0.25876531,0.34743041,0.069719858,317.52988,279.54752,80.983223,110.84979,148.83212,29.86657,0.13973129,0.12370342,26.602076,13.185255,9.6523666,19.659245,9.6421423,7.0063677,5.9236636,62.334274,28.723726,12.049069,5,0,2,1,21,78.342575,0,17.244507,5.6825762,290.11078,36.56612,0,5.6718001,0,23.269535,100.00406,0,27.047791,9.5073462,0,317.20291,0,2.7567475,11.11282,133.37363,0,0,3.185575,38.036289,299.93414,5.2587838,0,110.52,0.80206829,428.37964,563.37097,7.3039999,16.696678,-251.60965,-1893.4852,318.72238,-9.6470804,9.6470804,-3.3164799,80.077568,7.2061071,-9.4258585,58.644493,0.031390414,-40.525688,0.54370075,7.0138893,9.2495737,6.6379852,68.070351,18.221767,-251.18228,-1871.6505,391.61584,-9.5117397,9.5117397,-3.4340601,5.000762,10011.546,4.7070374,18.34321,-232.12619,-1878.4839,20.806971,-9.6812201,9.6812201,-3.5791299,707.79242,330.56885,377.22357,551.91016,155.88223,861.13184,981.91296,46.654716,120.78108,0.46704209,0.53295791,0.7797628,0.22023723,1.2166446,1.3872894,458.13113,1.12155,0.096632048,4.0700998,2.7077847,1.2652189,402.89062
mol3457,P(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2ccccc2c1,227.5,12,0.5,1,6,3.4107687,9.6543131,2532,54,30,52,56.977482,1.0957208,21,3,0.052631579,33,57,0,3,0.052631579,24,0,17.965996,16.624355,11.958613,9.9461527,1,412.47198,31,0,0,30,0,0,0,0,0,1,0,36,20.622746,20.045395,15.348469,14.348469,0,0.38402861,6.1699252,174,1.2065014,1.4815674,-1.4815674,0.1203373,0.042088173,0,89.573105,0,10.23774,0,0,0,13.251238,268.54013,0,0,0,0,0,1,0.73844272,0,0,0.26155731,0,381.60223,281.79138,0,0,99.810844,0,1.48,-1.479,1.48,-1.479,0.12027027,0.041920215,1,0.73844272,0,0,0.26155731,0,381.60223,281.79138,0,0,99.810844,0,0.12027027,0.041920215,21.527779,9.7001152,4.5370369,15.142599,6.7365341,3.1214967,3.290601,70.432655,28.567347,13.406531,0,0,0,0,31,0,0,0,0,366.65451,0,0,6.9043999,1.0692306,0,0,0,0,0,0,385.94467,0,23.648579,13.7666,0,0,0,0,16.507017,370.50687,0,23.648579,13.59,0.68322003,381.60223,603.71765,8.2819996,1.3119104,-184.49155,-1591.306,156.4166,-8.2559996,8.2559996,-0.38820001,110.83418,5.0011601,1.6135222,86.86821,0.0050641419,-1.330539,-0.43859872,10.510381,0.59150761,8.8879585,85.254692,1.5158806,-185.87605,-1568.2722,120.3778,-8.5626497,8.5626497,-0.47336,0.054920457,7974.6069,4.3970094,0.88122016,-173.29309,-1537.1309,142.67218,-8.4603901,8.4603901,-0.50874001,693.88123,365.08191,328.79935,693.88123,0,540.32123,486.29422,36.282555,54.026978,0.52614462,0.47385535,1,0,0.77869409,0.70083207,431.30542,0.96611798,0.14878766,3.5056703,3.1071472,1.3522424,426.9375
mol3458,ClCc1c(C)ccc2c1ccc(C)c2CCl,228,7,0.42857143,0.75,4,2.6171043,7.7355042,396,28,10,30,38.60078,1.2866926,14,4,0.12903225,11,31,0,4,0.12903225,20,0,10.991402,8.7236147,6.3820415,4.7784739,1,253.172,16,0,0,14,2,0,0,0,0,0,0,17,11.706742,9.7067423,7.6850705,6.2708569,0,0.56510133,5.0874629,82,2.1526115,0.70380557,-0.70380557,0.088631146,0.1710248,64.678902,17.061544,0,0,0,0,0,50.746593,49.019615,59.163895,0,0,0,0,1,0.66036373,0,0,0.33963627,0,240.67055,158.9301,0,0,81.740448,0,0.704,-0.70200002,0.704,-0.70200002,0.08806818,0.17094018,1,0.66036373,0,0,0.33963627,0,240.67055,158.9301,0,0,81.740448,0,0.08806818,0.17094018,12.456747,5.1041665,2.2041523,11.533457,4.7001209,2.0213749,3.3880403,38.335102,16.144897,7.1357398,0,0,0,0,16,0,0,0,0,230.70541,0,0,5.4670401,0,0,0,0,12.7423,0,0,75.718666,0,183.31619,7.2946,0,0,0,12.7423,5.1459289,108.93961,0,144.94931,0,0.76599067,240.67055,330.51575,5.1680002,0.016431676,-118.52261,-700.66412,1.26955,-8.7237997,8.7237997,-0.69608003,51.052887,2.8686013,0.11464833,39.695789,0.0066943741,-0.88113302,0.20085099,7.3579307,0.022904102,0.92301977,39.581142,0.012206555,-116.97839,-691.97498,5.28477,-8.9491901,8.9491901,-1.0553,0.00044406136,2555.4658,3.177073,0.066603303,-108.77296,-687.00714,3.56934,-8.8312998,8.8312998,-0.80954999,451.67532,207.82043,243.85489,451.67532,0,146.30559,171.18613,36.034458,24.880548,0.46011022,0.53988975,1,0,0.3239176,0.37900263,268.9071,1.0258315,0.038508609,2.8721554,1.7738523,0.56362063,246.79688
mol3459,O=[N+]([O-])c1cccc(c1)C1NC(=O)NC(C)=C1C(=O)OCC,228,10,0.5,1,5,3.0736475,8.6603317,1005,35,6,37,64.47892,1.7426735,15,7,0.18421052,6,38,4,7,0.18421052,28,0,12.082314,8.5938578,6.6343021,4.1058245,0,305.29001,22,0,0,14,0,0,0,3,5,0,0,23,16.275656,9.5769854,10.434759,5.2507834,0,0.4530769,5.523562,110,2.1270211,2.1634517,-2.1634517,0.14837366,0.15114495,56.801674,54.191528,0,17.238026,0,21.408051,17.440542,39.703896,24.509808,0,0,13.566921,47.497971,2.7775381,0.6520552,0.43388861,0.21631531,0.3479448,0.56611139,0.13162948,192.44493,128.05614,63.842426,102.69102,167.07982,38.848595,2.1630001,-2.1630001,2.1630001,-2.1630001,0.14840499,0.15117891,0.6520552,0.43388861,0.21631531,0.3479448,0.56611139,0.13162948,192.44493,128.05614,63.842426,102.69102,167.07982,38.848595,0.14840499,0.15117891,18.340265,8.203125,4.5211182,13.690819,6.0314279,3.2877698,3.7534175,41.951897,22.806105,7.7112713,2,0,0,2,11,27.133842,0,0,11.365152,159.25401,81.982948,0,1.8813,36.0215,19.661037,34.862103,71.861267,3.185575,5.9423227,0,70.572739,3.9819686,93.270996,7.69488,65.809937,0,86.956512,13.109866,2.7567475,70.572739,33.501678,66.652031,113.25,0.81628144,295.13596,374.00089,1.696,4.7938004,-182.93573,-1228.7759,-74.857132,-9.5848103,9.5848103,-1.16565,46.912766,10.622186,-8.261591,29.684151,0.19058102,-8.8845396,0.91483676,3.2126491,0.84598881,2.2883608,37.945744,4.7259812,-183.46619,-1216.2511,-67.959419,-9.7967997,9.7967997,-1.24165,1.2570337,3221.2156,3.2482812,4.7415133,-166.62328,-1201.5667,-99.049339,-9.3701897,9.3701897,-1.2921,501.77612,303.77744,197.99869,337.70032,164.07582,657.07062,428.27115,105.77876,228.79945,0.60540432,0.39459565,0.67300993,0.3269901,1.3094896,0.85351044,310.7388,1.1396068,0.2962257,2.4266205,2.0811534,1.3207275,267.89062
mol3460,NC=1=Nc2ccccc2N=1,228,5,0.40000001,0.66666669,3,2.1091723,6.3333778,108,11,0,16,24.083853,1.5052408,6,1,0.05882353,0,17,4,1,0.05882353,13,0,5.2811785,3.809401,3.0104525,1.8273503,0,132.146,10,0,0,7,0,0,0,3,0,0,0,11,6.9746914,4.5604777,4.8601732,2.6498299,0,0.76016748,4.4594316,52,2.0176353,0.93746859,-0.93746859,0.28351137,0.30228406,0,30.460646,17.238026,0,0,15.681574,0,24.509808,24.509808,0,0,11.365152,6.6511192,0,0.74161291,0.51401532,0.13814449,0.25838709,0.48598471,0.1202426,96.718285,67.035889,18.016272,33.697845,63.380245,15.681574,0.889,-0.88700002,0.889,-0.88700002,0.18897638,0.38669673,0.94900078,0.51401532,0.050999206,0.050999206,0.48598471,0,123.76501,67.035889,6.6511192,6.6511192,63.380245,0,0.18897638,0.38669673,6.6942148,2.5599999,1.2409972,4.3433628,1.569375,0.7257185,0.68163645,19.620758,8.5392418,3.6916502,3,0,0,1,5,11.365152,0,0,0,78.91555,13.399102,17.742489,0.41369,32.897186,5.513495,0,3.1243138,0,33.57106,0,70.572739,0,0,4.0580401,0,33.57106,3.1243138,0,32.897186,70.572739,5.513495,0,50.740002,0.75113231,130.41614,175.92906,0.149,1.4588835,-69.245766,-312.35345,105.89418,-8.9387102,8.1064796,-5.0721698,40.364811,30.305916,-3.7235186,9.2920914,6.5411215e-05,-1.7351913,-1.4669652,2.2332346,0.27252892,0.00046883314,13.01561,0.97293472,-69.363434,-313.49689,73.946663,-9.0623302,8.4429998,-5.3429799,0.29871359,589.16156,2.1114957,1.9519378,-60.987095,-300.33414,83.482872,-8.8519497,8.2764502,-5.3165302,302.2348,179.21922,123.01558,240.64928,61.585526,168.10764,115.51163,56.203651,52.596008,0.59298009,0.40701988,0.79623282,0.20376715,0.55621535,0.38219169,144.2104,1.0236436,1.0752015e-06,2.3283002,1.2567383,0.0024142591,129.09375
mol3461,N1=CC(C)(C)c2ccccc12,228,5,0.40000001,0.66666669,3,2.0962405,6.6357594,135,15,6,22,26.834467,1.2197485,11,2,0.086956523,6,23,1,2,0.086956523,16,0,6.8339648,6.3867512,3.847831,3.3660254,0,145.205,11,0,0,10,0,0,0,1,0,0,0,12,7.8973413,7.1902347,5.2003069,4.2920585,0,0.71860999,4.5849624,60,2.1387148,0.58428627,-0.58428627,0.13543272,0.44269872,42.33823,28.026482,0,0,0,0,0,14.463444,74.260063,0,0,0,5.6825762,0,0.96551222,0.572954,0.034487762,0.034487762,0.427046,0,159.08823,94.40609,5.6825762,5.6825762,70.364716,0,0.58399999,-0.58499998,0.58399999,-0.58499998,0.13527398,0.44273505,0.96551222,0.572954,0.034487762,0.034487762,0.427046,0,159.08823,94.40609,5.6825762,5.6825762,70.364716,0,0.13527398,0.44273505,7.6388888,2.5,1.2098299,5.4812407,1.726912,0.80746067,0.86051095,26.034723,13.345277,4.5886359,1,0,0,0,9,5.6825762,0,0,0,144.55893,6.6995511,0,2.6801,0,0,17.214357,0,3.185575,16.78553,0,70.572739,0,69.408775,4.7620001,0,16.78553,0,3.185575,2.7567475,70.572739,0,83.866386,12.36,0.65365702,164.7708,222.14249,3.0320001,2.194016,-71.012749,-381.45944,50.405369,-9.1772003,9.1772003,-0.17253999,33.775383,13.15566,0.048945595,16.778854,5.6834659e-05,0.78558689,-1.1295367,2.4143083,0.020824529,2.5560398,16.72991,1.9821397,-71.147255,-380.06976,39.177792,-9.0862103,9.0862103,-0.33285001,0.35585377,688.38556,2.1773341,2.1674588,-65.739052,-372.1579,36.7453,-9.3955297,9.3955297,-0.29672,340.67236,221.57475,119.09762,320.80945,19.862936,129.39966,69.672104,102.47713,59.727547,0.65040421,0.34959576,0.94169492,0.0583051,0.37983608,0.20451352,180.82803,0.86697638,0.19785634,2.1195588,1.3102529,0.94280189,167.48438
mol3465,S(C)C=1[nH0]2[nH0]c(N)c(N=Nc3ccc(F)cc3)c2N=C(N)C=1C#N,229,13,0.46153846,0.85714287,7,3.3965235,8.8669443,1370,40,11,35,64.16819,1.8333769,11,7,0.1891892,11,37,3,8,0.21621622,22,1,13.250093,7.809401,7.8636713,3.0713673,0,342.362,24,0,0,14,0,1,0,8,0,0,1,26,17.26722,9.154336,11.545244,4.3745747,0,0.43739632,5.7004399,126,1.6113509,2.1469193,-2.1469193,0.087391458,0.17813127,12.796158,23.761095,68.633095,46.318703,0,0,0,69.743355,0,38.602695,27.163528,17.591211,6.6511192,6.6511192,0.90282393,0.52342469,0.097176082,0.097176082,0.47657531,0,287.01862,166.40303,30.89345,30.89345,151.50905,0,2.145,-2.145,2.145,-2.145,0.087645687,0.17808858,0.90282393,0.52342469,0.097176082,0.097176082,0.47657531,0,287.01862,166.40303,30.89345,30.89345,151.50905,0,0.087645687,0.17808858,18.781065,8.1314831,3.9077277,13.46473,5.7382441,2.7263203,3.2193296,44.231724,19.468277,8.7041693,5,0,0,2,10,51.688183,0,0,35.484978,157.81664,55.646404,0,3.120584,65.794373,20.767498,0,47.661102,0,84.988297,0,80.815659,0,57.348991,9.1489801,0,114.57059,0,19.787321,53.309448,103.46992,2.3279202,63.910713,130.73,0.85469842,317.91208,400.56467,2.039,3.161665,-185.34074,-1192.2238,172.81976,-8.2344303,8.2344303,-1.1344301,60.007484,16.252705,-0.69969833,31.483049,0.027762709,-4.7612524,-1.1221793,4.2770171,1.2469125,9.0891285,32.182747,2.0430973,-186.80457,-1194.4901,112.40167,-9.0897799,9.0897799,-1.57019,0.32502645,6268.1748,4.2788572,3.3080492,-162.5322,-1149.8341,145.57829,-8.7660103,8.7660103,-1.73774,566.53644,303.32751,263.20895,504.96777,61.56868,650.63751,564.58319,40.118565,86.054321,0.53540689,0.46459314,0.8913244,0.10867558,1.1484478,0.99655229,334.8266,1.2004803,0.029957559,3.8677986,2.0564754,0.66944832,285.1875
mol3466,Nc1[nH0][nH0]2c(N=C(C)C=C2C)c1N=Nc1cc[nH0]cc1,229,10,0.5,1,5,3.151515,8.3399954,826,30,11,33,50.602089,1.5333966,13,5,0.14285715,11,35,3,6,0.17142858,21,0,11.147383,7.8867512,6.0916877,3.3213673,0,267.29599,20,0,0,13,0,0,0,7,0,0,0,22,14.112519,8.9996357,9.6478672,4.4543605,0,0.49991596,5.4594316,106,1.577994,1.531973,-1.531973,0.12078659,0.18501873,72.483246,28.026482,17.238026,29.080677,0,0,0,74.260063,0,18.842079,9.4210396,5.6825762,12.333695,0,0.93261617,0.45083743,0.067383826,0.067383826,0.54916257,0,249.35162,120.53946,18.016272,18.016272,146.82843,0,1.529,-1.529,1.529,-1.529,0.12099411,0.18508829,0.93261617,0.45083743,0.067383826,0.067383826,0.54916257,0,249.35162,120.53946,18.016272,18.016272,146.82843,0,0.12099411,0.18508829,14.917356,6.405827,3.2766211,9.9317951,4.1642365,2.0929365,2.0679173,39.24831,19.491692,7.3516335,5,0,0,1,7,39.628269,0,0,17.742489,146.8414,49.179329,0,3.2425001,32.897186,37.981853,0,0,0,50.111546,0,90.115013,0,76.821365,7.7768402,0,85.336655,0,0,12.926083,120.25546,2.7567475,66.652031,93.809998,0.76306689,267.36789,350.29169,1.096,6.2021947,-142.57312,-903.58771,181.42001,-8.5689297,8.5689297,-0.97636002,49.033142,10.899475,-0.079477921,31.175138,0.012526003,-1.5399776,-0.83074939,3.1169281,0.86214447,4.6598253,31.254616,5.9349523,-142.84154,-904.80487,129.9895,-8.9010296,8.9010296,-1.1599801,0.32621413,3588.481,3.6640306,5.6101637,-124.60245,-875.25226,134.61404,-8.6782598,8.6782598,-1.08118,514.18457,358.8396,155.34497,473.85934,40.325218,548.66571,237.52246,203.49461,311.14328,0.69788092,0.30211908,0.92157441,0.078425571,1.0670599,0.46194008,289.14148,1.0386729,0.033842672,3.6312795,1.9980841,0.66802394,257.34375
mol3467,O=[N+]([O-])C=1C=CC=2C(=NC(c3ccccc3)=C=2OC(=O)c2ccccc2)C=1,229,12,0.5,1,6,3.3604882,9.2440825,1803,43,12,40,62.532742,1.5633185,13,5,0.11627907,12,43,7,5,0.11627907,24,0,14.032974,11.505553,8.2077427,6.559401,0,357.345,27,0,0,21,0,0,0,2,4,0,0,30,18.802753,13.811191,13.13103,9.4326534,0,0.41024774,5.9068904,144,1.4644027,1.9586954,-1.9586954,0.1528461,0.13471608,28.926888,59.47805,21.857622,0,0,21.408051,0,36.764713,100.24777,0,0,5.6825762,50.001724,0,0.76233017,0.59406954,0.17167047,0.23766986,0.40593049,0.065999389,247.27504,192.69678,55.684299,77.092354,131.67061,21.408051,1.862,-1.859,1.862,-1.859,0.16433942,0.13878429,0.76233017,0.61333776,0.17167047,0.23766986,0.38666227,0.065999389,247.27504,198.94676,55.684299,77.092354,125.42063,21.408051,0.16433942,0.13878429,20.280001,9.212018,4.6094184,13.375742,5.9692936,2.9476724,2.9571753,51.036308,19.661692,9.9310112,2,0,0,0,17,19.249496,0,0,0,216.16408,79.700478,0,3.9366,0,17.587828,10.999887,50.935009,30.233366,29.502806,0,229.36139,0,0,9.9592896,41.94772,16.78553,50.935009,19.088427,0,229.36139,10.502212,0,84.480003,0.77607358,324.3674,460.45245,5.2659998,9.7050591,-197.56201,-1389.521,85.770973,-9.3541899,9.0171604,-5.9307599,196.40544,74.136787,-3.6959388,50.011059,2.0956857,-6.6821017,-2.3495727,39.251675,58.178951,33.259815,53.706997,9.7164917,-197.91646,-1379.9644,67.975906,-9.2877998,8.9684,-5.82129,1.3608218,6125.6084,4.1402898,9.1628857,-181.31067,-1360.9039,54.516411,-9.4381304,9.1236696,-6.0218401,600.57941,311.64133,288.93805,478.98779,121.59158,610.81702,565.74072,22.703259,45.076263,0.51890111,0.48109886,0.79754287,0.20245713,1.0170462,0.94199157,358.17822,1.0972021,0.085920975,3.4297013,2.5259404,1.0053236,325.6875
mol3468,N#CC(=Cc1c[nH0]ccc1)C1N=C2C=CC=CC2=N1,229,10,0.5,1,5,3.1185942,8.1921778,727,26,6,28,39.473255,1.409759,9,3,0.1,6,30,5,4,0.13333334,18,1,9.9850063,8.1961527,5.7831492,4.1487174,0,245.265,19,0,0,15,0,0,0,4,0,0,0,21,13.07914,9.957819,9.3645048,6.0244045,0,0.51875818,5.3923173,98,1.5406574,1.2629397,-1.2629397,0.18773128,0.20798656,33.491833,74.295624,0,0,11.190562,0,0,51.228157,36.764713,0,17.742489,11.365152,5.6825762,0,0.88319755,0.50786948,0.070514768,0.11680246,0.49213052,0.046287689,213.52281,122.78309,17.047728,28.238291,118.97801,11.190562,1.2640001,-1.2640001,1.2640001,-1.2640001,0.1875,0.20806962,0.88319755,0.50786948,0.070514768,0.11680246,0.49213052,0.046287689,213.52281,122.78309,17.047728,28.238291,118.97801,11.190562,0.1875,0.20806962,13.959184,6.6352043,3.3659606,8.470788,3.9012744,1.9303849,1.7393088,36.801136,14.458863,7.2165961,4,0,0,0,13,34.790218,0,0,0,187.16562,13.399102,0,2.4996741,0,22.299025,0,51.214245,3.185575,36.756634,0,140.28783,17.643185,0,7.4219999,0,81.415947,3.5531414,22.972897,0,140.28783,23.156679,0,61.400002,0.73095006,241.76111,335.54276,1.265,4.2850275,-124.29408,-740.97394,212.82968,-9.5435896,9.5131397,-6.2704101,53.814819,18.0217,0.38602531,26.194244,0.025246417,-5.5357914,-1.1497087,2.5836856,0.25894159,8.1396503,25.80822,4.8840947,-124.3931,-738.70624,171.59834,-9.5514498,9.4837904,-6.1897001,0.65189797,3083.6521,3.5458055,6.2585306,-110.98515,-720.11469,190.68771,-9.8512497,9.4285698,-6.3418198,477.93863,273.54929,204.38934,415.4259,62.51273,345.7663,258.34814,69.159935,87.418152,0.57235229,0.42764768,0.86920345,0.13079657,0.72345334,0.54054666,268.9173,1.0217379,0.094810277,3.5631957,1.2823156,1.0971534,240.04688
mol3469,Brc1ccc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(Br)c1,229,9,0.44444445,0.80000001,5,2.9858601,8.9227285,1177,47,6,28,58.022865,2.0722451,4,6,0.21428572,6,28,1,6,0.21428572,21,0,13.969901,5.7320509,7.1069593,2.7380338,0,496.94897,24,0,2,11,0,9,0,1,1,0,0,24,19.137829,6.4307213,10.553549,3.5050015,0,0.41381684,5.5849624,128,3.2562006,2.3269114,-2.3269114,0.18091062,0.13922626,4.5044155,19.495708,0,8.6190128,0,12.949531,27.136505,80.389565,43.624847,0,107.17772,0,13.566921,0.13689101,0.8306371,0.77108026,0.043147869,0.1693629,0.22891977,0.12621504,263.81128,244.89594,13.703812,53.789848,72.705177,40.086037,2.3269999,-2.3280001,2.3269999,-2.3280001,0.18091963,0.13917525,0.8306371,0.77108026,0.043147869,0.1693629,0.22891977,0.12621504,263.81128,244.89594,13.703812,53.789848,72.705177,40.086037,0.18091963,0.13917525,22.041666,6.9575,4.0655999,21.898556,6.9103069,4.0371752,6.3052392,35.042171,19.397827,6.952323,1,0,0,1,20,13.566921,0,0,5.6825762,273.49384,19.649082,0,5.9699998,0,46.548084,23.862217,0,0,0,0,59.039761,0,229.30595,7.25177,23.862217,134.64102,23.278547,0,26.877707,52.929554,5.2587838,91.908188,29.1,1.4008938,317.6011,354.73709,4.7782798,1.923077,-306.3732,-1745.6368,-440.79416,-9.6058102,9.6058102,-1.12711,41.881844,7.8691869,-17.728449,16.032101,0.00016466565,-3.6275117,0.32757279,2.1064241,2.3413696,15.546394,33.760548,2.2895355,-303.63669,-1724.3585,-397.48587,-9.7205095,9.7205095,-1.37761,0.28424978,7495.1802,3.8836057,2.367914,-281.55533,-1677.5095,-451.49887,-9.6897202,9.6897202,-1.17529,488.64429,65.895523,422.74875,462.59851,26.045767,153.33888,984.15912,356.85324,830.82025,0.13485377,0.86514622,0.94669789,0.053302102,0.31380472,2.0140605,297.65079,1.8206385,0.091570452,2.9904039,1.3985834,0.90491444,272.95312
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mol3488,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=NNc1c[nH0]ccc1,230,13,0.46153846,0.85714287,7,3.4083242,9.2298851,1793,47,12,41,71.033348,1.7325207,14,5,0.11363637,12,44,5,6,0.13636364,27,0,14.171367,10.118802,8.0084743,4.5713673,0,362.349,27,0,0,18,0,0,0,6,3,0,0,30,18.965891,11.853006,13.075387,6.4663267,0,0.41024774,5.9068904,146,1.459991,2.5281203,-2.5281203,0.11612482,0.14174296,71.735214,58.189251,6.6995511,23.937576,10.324173,25.899061,0,36.764713,36.764713,0,22.717434,3.8753545,32.816418,7.7675405,0.76093423,0.41691828,0.1317348,0.23906578,0.58308172,0.10733096,256.80844,140.70618,44.459312,80.682549,196.78484,36.223236,2.529,-2.527,2.529,-2.527,0.11625148,0.14166996,0.76093423,0.41691828,0.1317348,0.23906578,0.58308172,0.10733096,256.80844,140.70618,44.459312,80.682549,196.78484,36.223236,0.11625148,0.14166996,20.280001,8.7885342,4.0247245,13.693445,5.8363724,2.6398325,2.9600017,50.021103,21.840899,9.5804358,6,0,0,3,11,51.658497,0,0,18.842079,173.76653,61.155785,13.566921,1.281,21.012543,50.704819,47.724434,25.385227,3.185575,69.408775,0,145.53125,0,5.513495,10.02732,47.724434,50.111546,46.39777,6.37115,28.645151,140.28783,16.031063,32.897186,119.28,0.80394202,337.491,450.71533,1.179,7.2678561,-203.62347,-1476.6626,79.902344,-8.6593599,8.6593599,-1.04207,104.0415,29.073599,2.3916574,55.620171,0.056358483,-8.736227,0.97236246,4.4810967,0.95704669,13.837921,53.228512,7.0860415,-204.03874,-1468.2194,37.144539,-8.8788996,8.8788996,-1.08488,0.98428071,5612.8823,3.9357674,7.0650039,-182.0957,-1436.9314,41.609089,-8.7025204,8.7025204,-1.1527801,585.86847,375.9024,209.96603,455.00772,130.86073,950.65723,530.58417,165.93637,420.07303,0.64161575,0.35838428,0.77663803,0.22336197,1.6226462,0.90563703,354.96198,1.1361128,0.13093856,3.493222,2.2304833,1.2640375,318.9375
mol3492,S1c2ccccc2N=C(C)C2=C1c1ccccc1N(c1ccccc1)C2=O,230.5,11,0.45454547,0.83333331,6,3.145992,9.2645111,1583,54,18,43,63.28746,1.4718014,16,2,0.04255319,18,47,3,2,0.04255319,26,0,15.532974,13.005553,9.6122875,7.0653839,0,368.45999,27,0,0,23,0,0,0,2,1,0,1,31,18.380104,15.38854,13.237184,10.02684,0,0.41972107,5.9541965,152,1.4679466,1.5684426,-1.5684426,0.16970883,0.17618361,23.373899,84.456764,0,0,0,12.949531,0,80.022194,117.79985,0,0,0,19.249496,0,0.9046948,0.64250535,0.056976166,0.095305204,0.35749465,0.038329035,305.65271,217.07155,19.249496,32.199028,120.7802,12.949531,1.568,-1.572,1.568,-1.572,0.16964285,0.17557251,0.9046948,0.64250535,0.056976166,0.095305204,0.35749465,0.038329035,305.65271,217.07155,19.249496,32.199028,120.7802,12.949531,0.16964285,0.17557251,18.992716,8.0246916,3.4380164,13.433377,5.5938835,2.3707554,2.7831388,57.05069,24.029312,10.96946,2,0,0,0,19,19.249496,0,0,0,267.46579,39.747734,0,5.7463002,3.1243138,8.0155315,23.862217,0,3.185575,21.521839,0,230.91212,0,73.815796,11.2019,23.862217,16.78553,4.6750479,6.37115,9.8209763,229.36139,8.0155315,65.545555,32.669998,0.73960292,337.85175,498.18625,5.1079998,3.9944997,-177.39159,-1407.8553,111.74889,-8.6256504,8.6256504,-1.1365,124.93414,10.622436,-0.93695891,74.002357,0.1624025,-1.650311,2.2139359,7.269999,0.18663971,30.663017,74.939316,4.0587177,-179.05937,-1397.2878,84.406532,-8.8566399,8.8566399,-1.18568,0.61079001,4963.3579,3.6702247,4.0639086,-163.62552,-1375.6855,92.966011,-8.8345098,8.8345098,-1.30791,600.25928,323.64859,276.61069,569.17133,31.08791,507.48099,434.83197,47.037914,72.64901,0.53918135,0.46081868,0.94820923,0.051790804,0.84543633,0.72440696,362.52487,1.0651057,0.22254528,3.2523026,2.1671636,1.5342642,345.9375
mol3493,ClC1=C(Cl)C(=O)C(NCc2ccccc2)=C(Cl)C1=O,230.5,10,0.5,1,5,3.0800962,8.1948414,718,31,6,27,49.521358,1.8341244,8,3,0.10714286,6,28,4,3,0.10714286,18,0,11.812035,7.0938582,6.4768786,3.7642369,0,316.57098,19,0,0,13,3,0,0,1,2,0,0,20,13.991199,8.2840929,9.0197449,5.2247448,0,0.5023343,5.321928,96,1.9078233,1.4147613,-1.4147613,0.15444039,0.20123142,21.723097,28.026482,22.178253,0,16.917038,0,0,2.2085397,150.02036,0,0,0,27.270733,0,0.83533192,0.66891491,0.10162583,0.16466807,0.33108512,0.063042238,224.15672,179.49963,27.270733,44.187771,88.844872,16.917038,1.416,-1.414,1.416,-1.414,0.1539548,0.20155586,0.83533192,0.66891491,0.10162583,0.16466807,0.33108512,0.063042238,224.15672,179.49963,27.270733,44.187771,88.844872,16.917038,0.1539548,0.20155586,15.39,6.6352043,3.3659606,14.087061,6.0420103,3.0526671,4.4796929,37.458344,12.581656,7.6341572,2,0,0,1,13,27.133842,0,0,5.6825762,203.85561,23.61659,0,3.3340001,18.01075,11.375222,47.724434,0,3.185575,13.258567,0,88.215919,0,135.88551,7.5111699,47.724434,0,18.01075,16.444141,0,106.6555,11.375222,117.44593,46.169998,0.92921287,268.34451,340.68729,3.8629999,4.3805757,-162.24741,-887.58582,-6.4794898,-9.0773401,9.0773401,-1.92255,51.744789,10.76957,2.1830587,37.17902,0.0068414528,-1.8759626,0.68292952,2.506964,0.17658843,0.59946424,34.995964,4.7906394,-159.92656,-877.39703,-6.9270601,-9.4963598,9.4963598,-1.97918,0.25134158,4495.811,3.7684996,2.863389,-145.77083,-867.62164,-15.39255,-8.8902502,8.8902502,-1.8786,492.2666,180.88251,311.38409,417.20386,75.062737,256.12961,440.29712,130.5016,184.1675,0.36744824,0.63255173,0.84751606,0.15248391,0.52030671,0.89442819,282.52573,1.224128,0.084173128,3.3775749,1.2730484,0.97992253,258.60938
mol3498,O=[N+]([O-])c1ccc([nH0]2[nH0]c(c3ccccc3)c([N+](=O)[O-])c2)cc1,231,12,0.5,1,6,3.3442605,8.7476101,1225,35,17,33,58.642365,1.7770414,10,4,0.11428571,17,35,2,4,0.11428571,16,0,11.695351,8.2735023,6.6036487,4.5207257,0,310.26898,23,0,0,15,0,0,0,4,4,0,0,25,16.396976,9.957819,11.058551,6.5244045,0,0.45137304,5.643856,120,1.5968082,1.7732655,-1.7732655,0.17838001,0.14568014,26.718348,57.409481,16.745916,6.6995511,0,6.6995511,6.6995511,24.509808,61.274521,0,9.4210396,0,67.862099,0,0.71390915,0.57410061,0.23891751,0.28609082,0.42589936,0.047173318,202.77866,163.06746,67.862099,81.2612,120.9724,13.399102,1.773,-1.772,1.773,-1.772,0.17822899,0.14559819,0.71390915,0.57410061,0.23891751,0.28609082,0.42589936,0.047173318,202.77866,163.06746,67.862099,81.2612,120.9724,13.399102,0.17822899,0.14559819,17.811199,7.9200001,4.1587901,11.605891,5.0500321,2.6082692,2.5482664,40.67593,15.42407,8.0535326,1,0,0,0,13,9.4210396,0,0,0,172.84056,94.660301,0,3.3557,0,32.610809,0,101.87002,0,0,0,184.70209,0,5.513495,8.2308798,14.171232,18.439579,101.87002,0,14.212565,176.00302,0,0,109.46,0.83477366,284.03986,371.68039,3.325,1.9197047,-180.29475,-1118.6799,143.07719,-9.7472897,9.7472897,-1.91784,62.344704,8.2395144,-3.1627195,43.230465,0.021025831,-3.6362069,1.6778657,4.313612,0.3850351,4.8622189,46.393185,2.0364003,-180.6626,-1113.722,133.79718,-9.6371202,9.6371202,-1.9881099,0.49486226,5408.479,4.1751146,1.6950955,-162.47896,-1089.8086,88.157921,-9.7838497,9.7838497,-2.1065199,521.08325,255.24831,265.83496,354.87863,166.20462,452.55524,471.05954,10.586655,18.504303,0.4898417,0.5101583,0.68104017,0.31895983,0.86848933,0.90400052,301.3566,1.1332086,0.026100455,3.8052244,1.7990143,0.61475819,273.79688
mol3500,Clc1ccc(N=Nc2sc([nH0]c2C)C(C#N)=Cc2ccc(O)cc2)cc1,231,16,0.5,1,8,3.6938307,9.0785522,1918,36,17,39,69.314346,1.7772909,13,7,0.17073171,17,41,2,9,0.21951219,21,1,15.290858,10.696153,8.8034172,5.4700847,0,380.85901,26,0,0,19,1,0,0,4,1,0,1,28,18.518297,12.68987,12.546045,7.7347484,0,0.41210872,5.8073549,132,1.4268872,1.601581,-1.601581,0.13568673,0.22467306,25.991518,71.130249,20.299505,0,30.084791,0,0,106.74055,54.091755,0,36.584568,0,5.6825762,7.7675405,0.87852073,0.58840078,0.037531048,0.1214793,0.41159922,0.083948255,314.83813,210.86699,13.450116,43.534908,147.50606,30.084791,1.598,-1.6,1.598,-1.6,0.13579474,0.22499999,0.87852073,0.58840078,0.037531048,0.1214793,0.41159922,0.083948255,314.83813,210.86699,13.450116,43.534908,147.50606,30.084791,0.13579474,0.22499999,20.727041,9.9722996,5.9972839,15.386757,7.3079958,4.3545122,4.3248596,52.390308,20.211691,10.577879,5,0,0,1,16,42.267143,0,0,0,250.26379,39.208847,13.566921,6.3164039,25.385227,16.78553,0,47.661102,6.8718963,33.326015,0,147.83165,17.643185,112.6821,10.44098,0,106.55613,0,28.717072,10.372503,141.14548,17.643185,103.75235,81.629997,0.80955303,358.37305,470.4559,5.323,2.1237614,-187.50929,-1217.3051,132.01846,-9.1611404,9.1611404,-1.52442,58.386086,6.1842699,-1.5601655,38.966076,0.017053876,-4.1962662,-0.501697,4.1158915,0.15560046,9.6044922,40.526241,3.4818907,-188.36891,-1214.326,95.54538,-9.2467604,9.2467604,-1.6294399,0.38781202,11636.91,5.5276017,2.8493097,-168.79575,-1185.5481,131.98567,-9.3166304,9.3166304,-1.68915,652.14825,346.15912,305.98917,559.49182,92.656479,553.16223,489.58267,40.169941,63.57959,0.53079814,0.46920183,0.85792112,0.14207886,0.84821546,0.75072294,380.92059,1.1009474,0.033723406,5.3389645,1.3686738,0.98044384,345.9375
mol3501,O=C(N)NN=Cc1ccccc1,231,8,0.5,1,4,2.8430476,6.8023958,233,11,6,21,34.954453,1.6644977,9,4,0.19047619,6,21,2,5,0.23809524,13,0,6.396914,4.4641018,3.4239638,2.1993587,0,163.17999,12,0,0,8,0,0,0,3,1,0,0,12,8.8115549,5.3973413,5.7876935,3.2247448,0,0.65002245,4.5849624,52,2.0019696,1.2984506,-1.2984506,0.2569859,0.27003837,0,42.33823,0,25.857038,0,0,17.440542,2.2085397,61.274521,0,9.4210396,17.442276,0,6.6511192,0.77258289,0.53110516,0.13192225,0.2274171,0.46889484,0.095494859,141.09937,96.99749,24.093395,41.533936,85.635811,17.440542,1.298,-1.299,1.298,-1.299,0.25731894,0.27020785,0.77258289,0.53110516,0.13192225,0.2274171,0.46889484,0.095494859,141.09937,96.99749,24.093395,41.533936,85.635811,17.440542,0.25731894,0.27020785,10.083333,5.6122451,4.5918369,6.8251495,3.6469812,2.8887732,2.074266,24.183138,10.796863,4.6220479,2,0,0,2,7,22.987961,0,0,27.163528,101.55052,17.440542,0,0.68879998,50.785416,4.8299561,17.214357,0,3.185575,16.663008,0,88.215919,0,23.862217,4.6755099,23.862217,16.663008,17.888229,3.185575,32.897186,88.215919,4.8299561,17.214357,67.480003,0.7468006,182.6333,218.50545,1.319,3.056433,-90.552376,-427.01965,25.92687,-8.93822,8.93822,-0.29297,25.216787,4.7424626,-4.811749,15.684061,0.00030811335,-4.8434958,0.60183316,1.2759355,0.87146211,2.9121873,20.49581,3.3832915,-90.750031,-426.96826,20.24048,-9.0017796,9.0017796,-0.43590999,0.4500044,1527.8458,3.0598936,3.096077,-80.897453,-412.33704,23.935049,-8.8795404,8.8795404,-0.54044002,371.16324,218.16142,153.00182,294.25815,76.905098,283.17352,198.74936,65.159615,84.424179,0.58777755,0.41222242,0.79279977,0.20720021,0.76293528,0.53547692,192.36617,1.0125576,5.927798e-05,2.9538174,1.390294,0.022742087,161.15625
mol3502,O=C1N2N(C(=O)c3ccccc13)C1C=CC2C1,231,7,0.42857143,0.75,4,2.5483587,7.9200087,431,30,6,27,43.056965,1.5947024,10,0,0,6,30,3,0,0,21,0,9.0368328,7.3259091,5.7157063,4.143847,1,226.235,17,0,0,13,0,0,0,2,2,0,0,20,11.568549,8.4138489,8.2708569,5.4494896,0,0.58005506,5.321928,102,1.6885928,1.3522471,-1.3522471,0.20281824,0.19640502,8.5307722,44.832088,0,0,0,25.899061,0,33.211121,49.019615,0,0,0,27.133842,0,0.71884704,0.57979435,0.14384957,0.28115299,0.42020565,0.13730341,135.5936,109.36458,27.133842,53.032902,79.261925,25.899061,1.352,-1.355,1.352,-1.355,0.20266272,0.19630997,0.71884704,0.57979435,0.14384957,0.28115299,0.42020565,0.13730341,135.5936,109.36458,27.133842,53.032902,79.261925,25.899061,0.20266272,0.19630997,10.88,3.7460978,1.3611112,7.3808432,2.4731281,0.87917328,1.0737511,33.351929,15.48807,6.119741,2,0,0,0,11,27.133842,0,0,0,128.47565,25.899061,0,1.2103,0,16.521151,7.9639373,0,54.095581,0,0,105.85911,18.868406,0,6.0114002,47.724434,6.0035834,0,14.335087,0,124.72751,10.517568,0,40.619999,0.78110206,188.6265,289.63562,1.566,0.40663743,-123.67938,-751.29749,77.404312,-8.9578104,8.9578104,-0.73111999,70.023712,40.323158,0.8704285,34.692017,0.020067235,-2.6919594,-0.32790193,3.4182639,0.080907822,-8.1018934,33.82159,0.5838784,-123.97379,-751.48853,32.81876,-9.1490498,9.1490498,-0.89506,0.078197636,1666.1636,2.7138069,0.41083086,-112.8955,-732.75024,25.119711,-9.1448803,9.1448803,-0.90283,405.24942,232.82303,172.42639,329.18442,76.06501,314.77673,233.63776,60.396645,81.138985,0.57451785,0.42548212,0.81230074,0.18769924,0.77674818,0.57652831,224.93069,1.0535574,0.085592404,2.7526255,1.4516343,0.80531311,214.73438
mol3503,[O-]c1[nH0]c(O)cc(C)c1C#N.[N+]1CCCCC1,231.5,6,0.5,1,3,2.1744554,6.9645877,173,18,6,34,53.712429,1.5797774,17,3,0.088235296,6,34,0,3,0.088235296,27,1,9.9401236,7.612884,5.7423983,3.8273504,0,235.287,17,0,0,12,0,0,0,3,2,0,0,17,12.673362,8.2591486,8.1470661,4.4687619,0,0.52255934,5.0874629,76,9.4155297e-09,1.881072,-1.881072,0.18429206,0.24211764,51.338005,73.193825,20.299505,0,0,0,17.238026,59.31506,0,0,17.742489,0,0,27.017036,0.83371758,0.39104623,0.10151287,0.16628243,0.60895377,0.064769559,221.88889,104.07458,27.017036,44.255062,162.06937,17.238026,1.885,-1.881,1.885,-1.881,0.18408488,0.24189261,0.83371758,0.39104623,0.10151287,0.16628243,0.60895377,0.064769559,221.88889,104.07458,27.017036,44.255062,162.06937,17.238026,0.18408488,0.24189261,15.058824,8.1632652,5.4444447,11.739145,6.2563334,4.1162553,4.3202357,37.359482,21.522518,6.5975842,3,1,1,1,10,36.991985,13.566921,5.6825762,5.6825762,157.95802,25.899061,13.566921,0.84480399,43.395977,16.78553,42.683342,84.54026,6.37115,0,0,17.643185,56.605217,38.140617,6.0996699,42.683342,91.24086,0,27.787497,0,74.248398,36.879158,33.326015,96.580002,0.72480094,266.14395,324.62292,1.915,4.110765,-131.49007,-791.02832,-48.219551,-9.3167105,9.3167105,-0.42675,20.887722,7.8257089,-21.604239,18.319689,0.00043065421,-21.489584,-0.3594723,3.815047,14.915168,-8.7136803,39.923927,4.3522587,-131.91017,-774.03809,-66.418999,-9.2599697,9.2599697,-0.62006998,2.8725519,2725.1931,3.4032958,11.519746,-119.57817,-784.77722,-41.861889,-7.6754599,7.6754599,0.15211999,474.7547,331.32565,143.42903,428.13644,46.618248,624.54889,269.79001,187.89662,354.75885,0.69788814,0.30211186,0.90180558,0.098194391,1.3155191,0.56827241,275.76489,0.99414855,0.047795989,3.4471996,1.5350927,0.75363696,236.67188
mol3508,O=C(ON=C(C)C(C)=COC(=O)c1ccccc1)c1ccccc1,231.5,15,0.46666667,0.875,8,3.6862442,8.8362236,1636,32,12,41,61.462143,1.4990766,17,9,0.21428572,12,42,4,11,0.26190478,26,0,13.43106,11.350853,7.3184223,5.8600426,0,323.34799,24,0,0,19,0,0,0,1,4,0,0,25,17.363596,13.242276,11.575387,8.1959419,0,0.42571631,5.643856,114,1.613157,1.7181598,-1.7181598,0.18468501,0.16379379,30.009396,72.12368,0,0,0,14.708499,14.708499,88.723511,73.529427,10.885262,5.9023595,0,29.637598,0,0.82642651,0.61334753,0.087110929,0.17357348,0.38665244,0.086462542,281.17365,208.67815,29.637598,59.054596,131.55008,29.416998,1.72,-1.719,1.72,-1.719,0.18430233,0.16346714,0.82642651,0.61334753,0.087110929,0.17357348,0.38665244,0.086462542,281.17365,208.67815,29.637598,59.054596,131.55008,29.416998,0.18430233,0.16346714,20.313601,10.871094,7.0387812,14.003207,7.3617668,4.705687,4.2953477,49.083481,24.33252,9.2677622,3,0,0,0,16,38.019104,0,0,0,245.58594,44.522667,0,3.9800999,0,18.247675,22.218651,0,54.095581,22.585438,0,196.13287,0,66.652031,9.0580997,69.943085,19.399862,0,9.5567245,0,196.13287,18.247675,66.652031,64.959999,0.73330086,340.22824,440.94858,4.1240001,3.4037986,-180.05052,-1171.1914,-36.723228,-9.2960701,9.2960701,-0.56334001,75.661217,12.64365,1.2428714,51.156563,0.005299631,-0.89960098,1.7275368,3.4818735,0.36925486,6.646296,49.913692,3.0277867,-180.50967,-1163.5953,-39.314449,-9.33953,9.33953,-0.63383001,0.56414187,7961.8848,4.962184,3.6537862,-166.80876,-1149.559,-38.672932,-9.3811102,9.3811102,-0.62246001,620.8811,336.58447,284.29663,533.79657,87.084541,578.92529,488.7059,52.28783,90.219368,0.54210776,0.45789224,0.85974038,0.14025961,0.93242538,0.78711677,362.43921,1.0274189,0.023363257,5.069109,1.6917678,0.77481556,314.71875
mol3509,[Cl+3]([O-])([O-])([O-])[O-].[o+]1ccc(cc1c1ccccc1)c1ccccc1,231.5,10,0.89999998,9,1,3.0307386,8.107338,637,25,18,36,56.915073,1.5809743,13,2,0.054054055,18,37,0,2,0.054054055,19,0,12.680688,9.5055532,7.8121924,5.5207257,0,332.73898,23,0,0,17,1,0,0,0,5,0,0,24,16.708897,11.501789,10.932653,8.0244045,0,0.43892586,5.5849624,112,1.5729004e-08,1.7974213,-1.7974213,0.20201287,0.12289505,12.254904,65.648079,0,4.2653861,0,0,26.963404,28.926888,98.03923,14.74075,0,67.279411,0,0,0.70374894,0.65694571,0.21149196,0.29625106,0.34305432,0.084759109,223.87523,208.98628,67.279411,94.242813,109.13177,26.963404,1.799,-1.798,1.799,-1.798,0.20177877,0.12291435,0.70374894,0.65694571,0.21149196,0.29625106,0.34305432,0.084759109,223.87523,208.98628,67.279411,94.242813,109.13177,26.963404,0.20177877,0.12291435,19.326389,9.4746094,7.6124568,14.747302,7.1341782,5.674346,4.5743427,44.778309,21.63969,8.6553946,4,0,2,0,17,64.77565,0,17.244507,0,233.12679,8.458519,0,4.4194999,0,0,100.00406,0,0,9.5073462,0,246.63019,0,0,7.6732998,109.51141,0,0,0,15.005546,231.62465,0,0,81.419998,0.81854212,318.11804,406.50198,6.4349999,31.020866,-186.90083,-1114.1117,327.24036,-9.4742899,9.4742899,-3.66998,60.025043,1.9108586,0.15271835,46.312351,0.0069916709,-63.750614,-0.29447383,5.2983589,13.835606,6.790957,46.159634,31.772856,-186.38293,-1107.7583,395.89566,-9.0411797,9.0411797,-3.72891,7.2074037,7431.9282,4.7260566,31.692835,-173.05501,-1111.3099,35.35046,-10.85778,10.85778,-3.9375501,581.06451,268.41727,312.64725,402.49405,178.57048,482.88269,562.13977,44.229965,79.257065,0.46194059,0.53805941,0.69268388,0.30731609,0.83103108,0.96743083,337.40912,1.1547799,0.060094263,4.1962953,1.7183498,1.0286853,288.14062
mol3519,O=C1OC2=C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)C(c2ccccc2)C1(C)C,232.5,14,0.5,1,7,3.4519205,9.8222532,2780,73,6,71,85.249191,1.2006929,38,6,0.078947365,6,76,3,6,0.078947365,67,0,20.56431,19.3006,13.043675,12.173104,1,446.63098,33,0,0,30,0,0,0,0,3,0,0,38,23.172998,20.465891,15.659504,13.688307,0,0.36513498,6.2479277,200,1.3203696,1.974172,-1.974172,0.13849691,0.19829774,127.96158,43.221149,0,0,10.324173,14.708499,0,102.82162,113.23331,0,0,0,16.070677,7.7675405,0.88793874,0.55007672,0.054661199,0.11206129,0.44992331,0.057400092,387.23767,239.89316,23.838217,48.870888,196.21541,25.032671,1.973,-1.974,1.973,-1.974,0.13836797,0.19807498,0.88793874,0.55007672,0.054661199,0.11206129,0.44992331,0.057400092,387.23767,239.89316,23.838217,48.870888,196.21541,25.032671,0.13836797,0.19807498,23.401663,8,3.3298647,20.096001,6.8357296,2.8349433,4.1627522,80.544136,44.415867,12.979504,2,0,0,1,28,13.566921,0,0,0,347.06253,25.670774,13.566921,6.5409002,25.385227,7.7454643,41.330753,0,16.417963,11.614578,4.4107962,105.85911,132.07884,133.30406,12.91748,34.862103,25.385227,13.232388,25.679598,0,237.93794,7.7454643,133.30406,46.529999,0.68266225,436.10855,654.24884,5.0739999,3.0041792,-230.95424,-2267.4124,-96.725121,-9.0877304,9.0877304,0.193,122.42349,35.475204,-0.35623354,71.002724,0.33303094,-5.920805,0.91244817,12.742432,0.11320154,1.9576522,71.358955,3.4515822,-231.53378,-2242.7817,-53.814449,-9.3663101,9.3663101,-0.046810001,0.6486994,9426.7178,4.5941567,2.7789276,-217.78014,-2241.0935,-104.1914,-9.2285805,9.2285805,0.04098,698.73828,483.64041,215.0979,606.89966,91.838646,954.22247,424.60324,268.54251,529.61926,0.69216245,0.30783758,0.86856502,0.13143496,1.3656365,0.60767138,476.00861,0.96594971,0.095617115,4.2011418,1.9514363,1.2990777,462.375
mol3522,O=C1Oc2ccccc2C(N)=C1,233,6,0.5,1,3,2.2977209,6.8838658,179,17,6,19,30.529814,1.6068323,7,1,0.050000001,6,20,2,1,0.050000001,12,0,6.2805982,4.8867512,3.5557482,2.6547005,0,161.16,12,0,0,9,0,0,0,1,2,0,0,13,8.552042,5.8449349,5.7708569,3.7996597,0,0.68129086,4.7004399,62,2.0482566,1.0359896,-1.0359896,0.28289244,0.29108498,21.162994,29.78545,17.238026,0,0,14.708499,0,12.254904,36.764713,0,0,0,16.070677,6.6511192,0.75794637,0.46393618,0.14693694,0.24205361,0.53606385,0.095116682,117.20609,71.741409,22.721796,37.430294,82.894966,14.708499,1.035,-1.036,1.035,-1.036,0.28309178,0.29150578,0.75794637,0.46393618,0.14693694,0.24205361,0.53606385,0.095116682,117.20609,71.741409,22.721796,37.430294,82.894966,14.708499,0.28309178,0.29150578,8.5917158,3.3950617,1.7013233,5.5901208,2.1112351,1.0205671,0.98350495,23.211552,9.8664494,4.4422002,1,0,0,1,6,13.566921,0,0,17.742489,81.251015,32.370327,0,0.9052,43.897076,7.7454643,23.862217,0,3.185575,0,0,90.972672,0,5.2434282,4.42414,23.862217,10.999887,0,8.4290028,35.653934,88.215919,7.7454643,0,52.32,0.77157575,154.63638,208.87126,1.582,6.4938993,-90.880371,-437.46094,-33.63068,-9.1443701,9.1443701,-0.72337002,42.841927,17.258648,-0.55357939,23.836332,0.00056374545,-3.4882507,0.045556061,1.9332258,0.057052702,-0.23240075,24.389912,5.1953564,-91.08252,-436.41379,-39.00338,-9.2158499,9.2158499,-0.92451,0.69569945,900.04242,2.3632131,5.5186057,-83.398254,-426.55807,-40.5732,-9.2260904,9.2260904,-0.91099,332.07269,200.1315,131.94119,253.021,79.051704,207.13611,136.69107,68.190315,70.44503,0.60267377,0.39732623,0.76194459,0.23805542,0.62376738,0.41162997,169.29042,1.0611358,2.1545706e-05,2.1659694,1.648772,0.010053856,151.875
mol3528,Sc1[nH0][nH0]c([nH0]1N=Cc1ccccc1)C(F)(F)F,233,9,0.44444445,0.80000001,5,3.0297318,8.0367422,629,24,11,25,50.470753,2.0188301,7,4,0.15384616,11,26,1,5,0.1923077,14,0,9.7284899,5.4641018,5.2397518,2.4493587,1,272.254,18,0,0,10,0,3,0,4,0,0,1,19,13.173362,6.4746914,8.4821815,3.5134201,0,0.52150291,5.2479277,92,1.8613783,1.4832824,-1.4832824,0.30618083,0.1235504,0,42.33823,7.7810974,0,13.166624,11.190562,9.0455017,2.2085397,61.274521,45.205067,45.146946,0,0,0,0.85927242,0.64811659,0,0.14072758,0.35188338,0.14072758,203.95441,153.83507,0,33.402691,83.522018,33.402691,1.483,-1.483,1.483,-1.483,0.30613622,0.12339852,0.85927242,0.64811659,0,0.14072758,0.35188338,0.14072758,203.95441,153.83507,0,33.402691,83.522018,33.402691,0.30613622,0.12339852,14.409972,5.9698215,3.75,10.925925,4.4464226,2.7563243,2.6989601,31.23855,16.84145,6.2975154,3,0,0,0,12,28.263119,0,0,0,177.70644,24.357187,0,2.5513,0,35.102585,17.214357,0,5.513495,63.463196,7.7595162,88.215919,0,44.880341,6.1827998,0,96.645935,8.4525948,5.513495,0,88.215919,0,63.321468,81.870003,0.94508702,237.35709,288.07294,3.43876,5.8195224,-166.99388,-883.84802,1.01843,-9.1116505,9.1116505,-1.19612,41.570778,4.4811568,5.0883303,26.093533,0.086053744,-2.832799,0.37307802,1.4785329,0.70909917,9.058423,21.005203,6.5307837,-167.8824,-881.65991,-44.618889,-9.8231497,9.8231497,-1.25011,0.36411542,2815.864,3.2160196,6.1328983,-149.44427,-843.73877,-26.43524,-9.4651098,9.4651098,-1.54512,445.98434,165.77126,280.2131,421.20404,24.780327,245.83878,415.55603,114.44185,169.71725,0.37169746,0.62830251,0.94443679,0.055563219,0.55122733,0.93177265,249.15799,1.2855434,0.09761817,2.9613879,1.5782207,0.92525327,211.78125
mol3531,O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCC[nH0]1c[nH0]c2c1[nH0]c[nH0]c2N,233.5,14,0.5,1,7,3.7094581,9.2914953,2363,43,15,42,78.961365,1.8800324,14,9,0.20454545,16,44,3,9,0.20454545,25,0,14.309945,8.5080719,7.9993644,3.4820509,0,386.328,28,0,0,15,0,0,0,8,5,0,0,30,20.258783,9.6983061,13.363081,4.4494896,0,0.38983503,5.9068904,144,1.4075137,2.9389894,-2.9389894,0.094696201,0.11974211,76.486771,56.552597,64.895836,19.809576,0,26.348633,0,8.701313,0,0,0,17.047728,88.080139,0.13689101,0.6324259,0.31828809,0.29398677,0.3675741,0.68171191,0.073587306,226.44609,113.96607,105.26476,131.61339,244.09341,26.348633,2.9360001,-2.938,2.9360001,-2.938,0.09468665,0.1198094,0.6324259,0.31828809,0.29398677,0.3675741,0.68171191,0.073587306,226.44609,113.96607,105.26476,131.61339,244.09341,26.348633,0.09468665,0.1198094,22.68,10.346939,5.7956104,15.823056,7.1142836,3.9437106,4.0203466,48.545101,24.714897,9.3224545,4,0,0,2,11,30.614649,0,0,23.425066,163.67863,123.2914,0,1.3114001,50.90794,71.685699,0,120.30959,27.047791,0,0,90.360062,18.868406,26.280993,9.6641397,38.033447,52.25568,119.88077,3.185575,11.700862,156.70578,23.698362,0,190.36,0.87555337,358.05948,441.23865,0.97406,3.5666032,-232.53815,-1550.6268,91.842262,-8.8584404,8.8584404,-2.1098001,54.590382,13.555081,-12.153215,37.576797,0.037171725,-12.50384,2.1062601,3.9020343,0.85907757,-2.5869615,49.730011,4.0356898,-233.1017,-1534.0376,80.82476,-9.2055702,9.2055702,-2.1557901,0.95311439,10524.803,5.2195001,4.1772742,-206.09691,-1507.4574,29.558041,-8.9158201,8.9158201,-2.16117,624.19775,389.85129,234.34647,368.17111,256.02664,1144.6034,688.50995,155.50482,456.09344,0.62456375,0.37543625,0.58983088,0.41016909,1.8337191,1.1030318,373.71814,1.2065091,0.073655263,4.6091986,1.6499176,1.2509136,320.20312
mol3533,O=C(O)C=Cc1ccc(OC)c(O)c1,233.5,9,0.44444445,0.80000001,5,2.9315512,7.2746582,335,17,6,24,35.600536,1.4833558,10,6,0.25,6,24,2,7,0.29166666,16,0,7.5976753,5.8867512,3.9124277,2.6487174,0,194.18599,14,0,0,10,0,0,0,0,4,0,0,14,10.552042,6.8449349,6.630229,3.7828231,0,0.59167278,4.8073549,64,2.2659676,1.4645679,-1.4645679,0.19393131,0.24393257,37.25256,34.123089,16.917038,0,20.648346,14.708499,0,38.973251,12.254904,0,0,0,13.566921,18.038837,0.67569989,0.40116492,0.15306678,0.32430011,0.59883511,0.17123331,139.52084,82.833916,31.605757,66.962601,123.64954,35.356846,1.464,-1.464,1.464,-1.464,0.19398907,0.24385247,0.67569989,0.40116492,0.15306678,0.32430011,0.59883511,0.17123331,139.52084,82.833916,31.605757,66.962601,123.64954,35.356846,0.19398907,0.24385247,12.071428,5.7777777,3.96,8.7816219,4.0894785,2.7442997,2.5651612,27.475929,13.80607,5.0969081,3,0,0,3,7,0,0,0,0,116.90944,34.129295,40.700764,1.4986,36.385113,7.7454643,23.862217,25.385227,3.185575,35.383869,0,70.572739,17.643185,10.486856,5.1328602,23.862217,36.385113,25.385227,13.672431,0,70.572739,25.388649,35.383869,66.760002,0.7780835,206.48344,249.5696,1.91,5.7972789,-117.03872,-590.61053,-125.34779,-9.0756502,9.0756502,-0.61532003,51.07737,15.170548,-0.63103074,25.976173,0.1124715,-7.7971916,0.35199535,1.8379357,0.31985664,7.6282473,26.607203,5.599792,-117.44001,-586.01422,-130.68736,-8.9345903,8.9345903,-0.57367998,0.85088408,1689.2656,2.9494431,5.6164346,-108.96862,-579.04401,-125.75834,-9.1402397,9.1402397,-0.63112003,382.99136,256.50259,126.48875,256.00443,126.98692,375.51981,185.17953,130.01384,190.34026,0.66973472,0.33026531,0.66843396,0.33156604,0.98049158,0.48350841,209.40724,1.0704482,0.084418043,2.7855136,1.2974136,0.80932492,181.40625
mol3538,Clc1ccc(cc1)C=NC=1N=NC(N=1)C(F)(F)F,234,11,0.45454547,0.83333331,6,3.2664323,7.9920931,695,22,6,23,46.458115,2.0199182,5,3,0.125,6,24,4,4,0.16666667,14,0,9.4433928,5.3867512,5.0701685,2.3600423,0,273.625,18,0,0,10,1,3,0,4,0,0,0,19,13.173362,6.3449349,8.4485083,3.3299165,0,0.52150291,5.2479277,92,1.6731522,1.3041952,-1.3041952,0.36808214,0.16619135,21.265661,21.326929,11.190562,0,0,15.681574,9.0455017,26.718348,72.93383,0,41.408482,5.6825762,0,0,0.8649981,0.65145826,0.025227474,0.13500193,0.34854171,0.10977445,194.84383,146.74324,5.6825762,30.409653,78.510231,24.727076,1.447,-1.449,1.447,-1.449,0.30545956,0.15044859,0.79009074,0.65145826,0.050454948,0.20990926,0.34854171,0.15945432,177.97069,146.74324,11.365152,47.282791,78.510231,35.917641,0.30545956,0.15044859,14.409972,5.9698215,4.2666669,10.834617,4.4067569,3.1067889,2.652529,29.184965,13.455035,5.9621868,4,0,0,0,12,30.207232,0,0,0,164.61513,26.872137,0,3.2992001,0,10.761308,17.214357,0,3.185575,66.897072,0,74.073341,0,84.028984,6.2739,0,111.77741,7.7595162,3.185575,3.5006065,70.572739,3.0017917,56.363003,49.439999,0.98419291,225.25348,278.01968,5.8787599,6.4072146,-173.55806,-815.50024,4.6749201,-10.4,9.3389597,-6.3640199,41.264809,15.005578,3.3154275,24.899874,0.0018942534,-0.57790929,-0.54479825,1.8572081,0.26141694,0.04505166,21.584448,6.6742101,-172.08589,-814.92279,-39.61306,-10.52588,9.6828403,-6.6436501,0.27748284,5246.0708,4.3786397,7.3874955,-153.75111,-781.04315,-23.317881,-10.12827,9.3907299,-6.55479,447.19296,134.01378,313.1792,393.4968,53.696178,193.91794,453.79663,179.16541,259.87869,0.29967776,0.70032227,0.87992615,0.12007384,0.43363371,1.0147669,238.13943,1.2997848,0.0076260865,3.754673,1.2351133,0.32788607,210.51562
mol3545,O=C1C(C)C2(O)CC(OC(=O)C)C3C1(C2O)C(O)CC1C(C)(C)CCC(OC(=O)C)C31C,234.2,9,0.44444445,0.80000001,5,2.9949741,9.7963352,2225,77,0,68,93.791077,1.3792804,36,13,0.18309858,0,71,3,13,0.18309858,68,0,19.752762,16.369879,11.619565,9.3875351,1,452.54398,32,0,0,24,0,0,0,0,8,0,0,35,24.016144,16.601931,14.645313,9.6255684,0,0.3597711,6.129283,190,1.9561912,2.9910817,-2.9910817,0.086695261,0.13062386,169.89287,36.681259,0,8.458519,30.972517,29.416998,0,26.103939,74.990707,0,0,0,40.700764,28.310133,0.709557,0.38180688,0.15489697,0.29044303,0.61819309,0.13554604,316.12729,170.10555,69.010895,129.40041,275.42215,60.389515,2.9909999,-2.9920001,2.9909999,-2.9920001,0.086593114,0.13068181,0.709557,0.38180688,0.15489697,0.29044303,0.61819309,0.13554604,316.12729,170.10555,69.010895,129.40041,275.42215,60.389515,0.086593114,0.13068181,25.103674,7.75,3.1517932,23.00156,7.0802727,2.8734889,5.0892911,72.660545,46.061451,11.38207,6,0,0,3,21,40.700764,0,0,0,280.14438,42.88303,40.700764,1.374,76.155678,21.178539,119.46102,0,13.232388,0,0,0,75.473625,199.95609,11.20114,93.586426,76.155678,13.232388,25.874598,0,75.473625,21.178539,199.95609,130.36,0.7605297,445.52771,595.0379,1.289,7.2027726,-265.78723,-2612.0845,-247.24162,-6.7629199,6.7629199,-1.94678,324.79852,165.45073,-3.3828099,90.12455,0.18719962,-6.8939338,2.8308089,27.661972,1.6355444,39.096718,93.396675,6.4670506,-266.71188,-2550.4124,-163.78656,-6.2679601,6.2679601,-2.5960901,1.5435165,5592.6938,3.5154436,9.6081572,-249.13031,-2583.1633,-238.7784,-7.9941702,7.9941702,-2.17219,603.91711,421.84659,182.0705,417.65967,186.25743,1261.7432,544.75494,239.77609,716.98822,0.69851738,0.30148259,0.69158447,0.30841556,2.0892656,0.90203595,441.09567,1.0516636,0.32549584,2.7200191,2.2741349,1.551832,430.3125
mol3546,Clc1c(Cl)c(Cl)c2C(=O)c3cc(ccc3C(=O)c2c1Cl)C=NO,234.5,11,0.45454547,0.83333331,6,3.0756638,8.7798624,1058,47,12,28,51.63805,1.8442161,5,2,0.06666667,12,30,3,3,0.1,15,0,14.055899,7.809401,7.660943,4.5267091,0,389.021,23,0,0,15,4,0,0,1,3,0,0,25,16.886387,9.1792803,10.879116,6.2079082,0,0.45137304,5.643856,126,1.8740288,1.4533604,-1.4533604,0.1696846,0.19717187,4.4170794,56.303524,0,16.917038,10.324173,0,0,26.718348,130.58269,10.885262,0,0,38.299984,0,0.83486342,0.70126545,0.1300738,0.16513661,0.29873452,0.035062794,245.82394,206.48628,38.299984,48.624157,87.961815,10.324173,1.4529999,-1.4529999,1.4529999,-1.4529999,0.16999312,0.19752237,0.83486342,0.70126545,0.1300738,0.16513661,0.29873452,0.035062794,245.82394,206.48628,38.299984,48.624157,87.961815,10.324173,0.16999312,0.19752237,17.811199,6.7188368,2.8061225,16.330757,6.1349626,2.5542653,4.3560257,41.959965,9.0620346,8.8337831,4,0,0,1,17,38.019104,0,0,0,215.17447,16.917038,16.965525,4.9889002,0,11.375222,42.818459,0,63.652306,19.399862,0,66.931976,0,156.59457,9.1371803,47.724434,19.399862,25.604103,15.927875,14.002426,52.929554,11.375222,173.80893,66.730003,1.0071462,294.44809,386.26068,5.5320001,2.426311,-201.61407,-1179.1677,-11.39512,-9.9706202,9.9706202,-1.7966,85.006615,10.507862,-0.4955872,57.61462,0.095934846,-4.9912834,3.2298889,4.5911775,0.10747175,8.9671326,58.11021,3.3976524,-198.47273,-1164.7164,-25.11742,-10.0449,10.0449,-1.9054199,0.44055185,6089.874,3.9565589,1.960379,-180.44818,-1152.3263,-20.283979,-9.41187,9.41187,-1.68536,517.96661,178.82912,339.13751,431.32034,86.646294,259.83871,492.76682,160.3084,232.9281,0.34525219,0.65474778,0.83271837,0.16728161,0.50165141,0.95134854,307.74582,1.3442038,0.014353746,3.4800193,1.6388215,0.41693109,289.40625
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mol3554,S=C1NC(=O)C(=Cc2oc(cc2)c2ccccc2OC)C(=O)N1,235,12,0.5,1,6,3.3705504,8.7380953,1255,35,11,35,62.505356,1.7858673,12,4,0.10810811,11,37,4,5,0.13513513,22,0,12.89919,9.0414515,7.1066256,4.0653839,0,328.34799,23,0,0,16,0,0,0,2,4,0,1,25,16.396976,10.568549,11.079719,5.7828231,0,0.45137304,5.643856,120,1.5365119,2.2050164,-2.2050164,0.11883387,0.20649454,27.206198,64.279007,50.51009,17.238026,0,25.899061,0,61.274521,24.509808,0,0,0,27.133842,5.2812943,0.80775446,0.38967049,0.10686361,0.19224556,0.61032951,0.08538194,245.01764,118.19946,32.415134,58.314198,185.13239,25.899061,2.204,-2.2049999,2.204,-2.2049999,0.11887477,0.20634921,0.80775446,0.38967049,0.10686361,0.19224556,0.61032951,0.08538194,245.01764,118.19946,32.415134,58.314198,185.13239,25.899061,0.11887477,0.20634921,17.811199,7.9200001,4.1587901,13.222939,5.793788,3.0084293,3.330909,44.469517,21.326485,8.7439194,3,0,0,2,10,58.518353,0,0,11.365152,150.73497,69.448753,0,1.6415,47.021389,10.802089,47.724434,0,5.4488211,48.07679,0,114.4935,17.643185,50.435455,8.7557402,57.231777,10.999887,36.0215,13.877824,8.6343956,105.85911,28.445272,80.575897,112.66,0.82401651,303.33185,398.4726,1.251,6.4511318,-177.81714,-1160.2244,-25.97171,-8.7268295,8.7268295,-1.67724,56.923965,16.44842,-7.588973,29.127792,0.12592798,-6.9222069,0.6694904,2.9142036,0.59722537,7.6381307,36.716766,6.3495612,-179.72472,-1154.6973,-54.499371,-8.7208996,8.7208996,-1.5348001,0.22757792,5490.52,4.0892115,7.026526,-163.17502,-1132.8495,-37.23959,-8.8822403,8.8822403,-1.94388,543.66412,374.66354,169.00056,460.76544,82.898674,825.75848,372.64627,205.66298,453.11221,0.68914527,0.31085473,0.84751856,0.15248142,1.5188762,0.6854347,323.43433,1.1198653,0.020940321,3.804471,1.9062759,0.55053627,293.20312
mol3556,S=C1N=NC(N1[nH0]1cccc1)=C=1C=CC(F)=CC=1,235,9,0.44444445,0.80000001,5,2.92594,8.0526428,584,25,5,26,47.191883,1.8150724,8,1,0.035714287,5,28,6,2,0.071428575,17,0,10.010365,6.6188021,5.683547,3.0713673,0,259.28799,18,0,0,12,0,1,0,4,0,0,1,20,12.53517,7.9662552,8.7540197,4.4663267,0,0.53921634,5.321928,96,1.6714709,1.1549788,-1.1549788,0.16585951,0.23930612,33.491833,47.289711,40.405357,11.190562,0,0,0,73.529427,0,21.050619,0,11.908636,0,0,0.95014513,0.44580901,0.049854849,0.049854849,0.55419099,0,226.9575,106.48868,11.908636,11.908636,132.37746,0,1.154,-1.155,1.154,-1.155,0.16637781,0.23896104,0.95014513,0.44580901,0.049854849,0.049854849,0.55419099,0,226.9575,106.48868,11.908636,11.908636,132.37746,0,0.16637781,0.23896104,13.005,5.5510206,2.6592798,9.0904999,3.7903538,1.7844642,1.9142339,34.311344,15.048656,6.887454,3,0,0,0,11,50.226589,0,0,0,158.588,24.357187,0,2.8617001,3.0017917,2.0610921,0,0,0,46.735306,0,140.28783,0,60.152142,7.0030999,0,50.062698,3.0017917,13.409292,0,140.28783,0.28452146,45.192028,64.980003,0.83754355,238.86613,309.58151,3.651,4.193912,-136.46394,-786.37427,183.83315,-9.1044598,8.6721897,-5.7399902,73.429176,42.340496,0.38783965,26.898693,0.00035320161,-6.1299267,-2.9128871,6.5356202,0.09461692,0.5669027,26.510853,3.7510474,-137.8654,-787.72778,121.23004,-9.4081297,8.95403,-5.8691101,0.71342522,2674.2939,3.2115402,4.8313084,-122.05994,-757.85809,145.13271,-9.4686804,9.2590704,-6.2774801,440.55472,256.46106,184.09364,404.04208,36.512611,295.95605,212.62816,72.367416,83.327904,0.58213216,0.41786784,0.91712129,0.082878724,0.67178053,0.48263738,255.74068,1.1195056,0.091912061,2.6023304,1.7538468,0.7889486,231.60938
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mol3563,O=C1C=C2CCC3C(CCC4(C)C3(O)CCC4(O)C(=O)COC(=O)C)C2(C)CC1,236,14,0.5,1,7,3.4119952,9.4285088,2030,65,0,61,82.223274,1.3479226,32,9,0.140625,0,64,4,9,0.140625,60,0,17.623432,15.096012,10.83179,9.2794046,1,404.50299,29,0,0,23,0,0,0,0,6,0,0,32,21.242277,15.53517,13.477634,9.8373356,0,0.38828552,6,170,1.6127998,2.3901019,-2.3901019,0.10854366,0.16218534,142.61441,12.796158,14.951293,16.917038,20.648346,14.708499,0,73.164093,39.703896,0,0,0,40.700764,18.038837,0.76132393,0.43528342,0.14899325,0.23867606,0.56471658,0.089682795,300.14688,171.60759,58.739597,94.096443,222.63574,35.356846,2.392,-2.391,2.392,-2.391,0.10827759,0.1622752,0.76132393,0.43528342,0.14899325,0.23867606,0.56471658,0.089682795,300.14688,171.60759,58.739597,94.096443,222.63574,35.356846,0.10827759,0.1622752,22.203125,7.266643,3.0328474,19.585484,6.3799281,2.6535759,4.3087578,66.629379,39.772625,10.639694,5,0,0,2,20,40.700764,0,0,0,259.18588,34.129295,27.133842,2.4965,50.770454,19.120686,82.58654,20.926258,8.8215923,3.185575,0,17.643185,150.94725,99.978043,10.47596,82.58654,50.770454,8.8215923,3.185575,0,168.59042,40.046944,99.978043,100.9,0.74149519,394.24335,545.52344,1.824,6.1833358,-230.2186,-2028.5167,-246.77693,-10.19071,10.19071,-0.16689,110.31795,29.053812,-1.4297125,54.682484,0.28020951,-9.3030062,0.74765211,12.511619,0.92199695,13.04217,56.112198,5.7684588,-230.95067,-1998.7164,-182.25487,-10.31448,10.31448,-0.39227,1.2299912,7295.395,4.2468171,6.2271299,-216.02568,-2000.9648,-248.18394,-10.32815,10.32815,-0.24552,608.86279,423.15628,185.7065,444.06171,164.80107,1012.1898,444.02426,237.44977,568.16559,0.69499451,0.30500552,0.72932971,0.27067029,1.6624268,0.72926819,405.64078,1.0467488,0.15589926,3.6174228,1.6222932,1.4283061,386.4375
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mol3566,s1cccc1C(=O)C=1SC(=NC(=O)c2ccccc2)N(N=1)c1ccc(OC)cc1,236,13,0.46153846,0.85714287,7,3.4921675,9.4482679,2288,43,17,44,77.86319,1.769618,15,7,0.14893617,17,47,4,8,0.17021276,26,0,16.944078,11.928204,10.320271,5.4373927,0,421.50101,29,0,0,21,0,0,0,3,3,0,2,32,20.216969,14.104083,14.152199,7.857738,0,0.38828552,6,152,1.4036734,2.1488152,-2.1488152,0.13016117,0.16190816,31.471582,74.873474,0,41.602856,8.458519,12.949531,0,97.47464,61.274521,14.230966,15.103616,0,27.133842,2.503756,0.86812544,0.56247509,0.076567642,0.13187456,0.43752491,0.055306911,336.03165,217.72134,29.637598,51.045647,169.35596,21.408051,2.1500001,-2.1489999,2.1500001,-2.1489999,0.13023256,0.16193579,0.86812544,0.56247509,0.076567642,0.13187456,0.43752491,0.055306911,336.03165,217.72134,29.637598,51.045647,169.35596,21.408051,0.13023256,0.16193579,22.203125,10.543388,5.4375181,16.343765,7.6697202,3.9210579,4.3224864,58.467896,28.090105,11.645926,4,0,0,0,17,42.237457,0,0,0,273.25079,60.912113,0,4.4747,14.001679,12.76138,0,0,52.26841,68.832405,0,209.89104,0,71.497406,11.7357,47.724434,44.448425,3.0017917,9.7874041,2.7567475,209.89104,12.76138,98.881096,71.330002,0.8138808,387.0773,517.89032,6.0830002,6.0812464,-210.79062,-1555.5497,88.087952,-8.5469198,8.5469198,-1.0541199,90.000114,29.434546,-1.3486214,49.815502,0.13381331,-1.1222721,-0.82391059,6.1666427,0.5305745,5.2735195,51.164124,5.935102,-214.15833,-1550.7777,35.287319,-8.9922895,8.9922895,-1.01642,0.78361678,8273.2246,4.4303508,6.1446433,-193.16275,-1516.2567,68.4562,-8.6429796,8.6429796,-1.26322,683.63446,378.99188,304.64255,595.27844,88.355988,814.83258,654.67688,74.349327,160.1557,0.55437797,0.44562203,0.87075549,0.12924449,1.1919127,0.95764172,411.36887,1.1238621,0.13930455,3.5366495,3.1370976,1.3200023,375.04688
mol3571,O=[N+]([O-])c1ccc(cc1)C=1OC(=O)C(N=1)=Cc1ccccc1,236,13,0.46153846,0.85714287,7,3.4509828,8.5899286,1165,31,12,32,52.78072,1.6493975,10,3,0.088235296,12,34,4,4,0.11764706,18,0,11.300923,8.7735023,6.4577422,4.809401,0,294.26599,22,0,0,16,0,0,0,2,4,0,0,24,15.526733,10.53517,10.63103,6.932653,0,0.46637034,5.5849624,114,1.4670581,1.6714636,-1.6714636,0.19061877,0.15455292,26.718348,46.681892,6.6995511,12.949531,0,6.6995511,14.708499,38.973251,61.274521,0,0,5.6825762,50.001724,0,0.71488404,0.57669437,0.20594111,0.28511599,0.42330563,0.079174876,193.29709,155.93207,55.684299,77.092354,114.45737,21.408051,1.673,-1.671,1.673,-1.671,0.19067544,0.15439856,0.71488404,0.57669437,0.20594111,0.28511599,0.42330563,0.079174876,193.29709,155.93207,55.684299,77.092354,114.45737,21.408051,0.19067544,0.15439856,16.84375,7.7134986,4.3083901,11.113024,4.9781899,2.736289,2.5146704,40.235931,16.382071,7.9020095,2,0,0,0,13,19.249496,0,0,0,166.53006,77.491936,0,2.9393001,0,19.645681,34.862103,50.935009,6.37115,19.542276,0,158.78867,17.643185,2.7567475,8.0144396,41.94772,16.78553,50.935009,9.1278973,2.7567475,158.78867,30.203249,0,84.480003,0.80190885,270.38943,366.95691,3.881,5.6589141,-168.06813,-1000.9708,40.77145,-9.7445898,9.7445898,-1.8693,64.750824,16.635975,-1.5012504,38.900692,0.0074128113,-3.4725955,0.35732275,3.1751113,0.22212504,5.6743064,40.401943,5.6946492,-168.42067,-995.50061,25.0562,-9.6610403,9.6610403,-1.8996201,1.0966541,5828.2139,4.450386,5.5761638,-153.67764,-976.91467,9.2040796,-9.8402205,9.8402205,-1.92646,519.5224,276.69797,242.82446,371.27365,148.24876,462.91568,405.75967,33.873501,57.156013,0.53260064,0.46739939,0.71464413,0.28535587,0.8910408,0.7810244,293.99619,1.1160311,0.032662351,4.4145451,1.2061871,0.79782867,263.67188
mol3572,O=C(Nc1ccccc1CCCCc1ccccc1NC(=O)C)C,236,13,0.46153846,0.85714287,7,3.5721238,8.8533087,1578,31,12,48,67.60054,1.4083445,24,11,0.22448979,12,49,2,11,0.22448979,35,0,14.263726,12.447229,8.2700558,6.8618073,0,324.42398,24,0,0,20,0,0,0,2,2,0,0,25,17.363596,13.949383,11.558551,8.7708569,0,0.42571631,5.643856,114,1.6865599,1.8271661,-1.8271661,0.1215769,0.17848685,110.60986,34.123089,0,17.238026,25.899061,0,0,63.73214,73.529427,0,0,0,27.133842,0.27378201,0.8487922,0.46709466,0.077743471,0.15120782,0.53290534,0.073464341,299.23254,164.66919,27.407623,53.306686,187.87004,25.899061,1.826,-1.8279999,1.826,-1.8279999,0.12157722,0.17833698,0.8487922,0.46709466,0.077743471,0.15120782,0.53290534,0.073464341,299.23254,164.66919,27.407623,53.306686,187.87004,25.899061,0.12157722,0.17833698,20.313601,10.871094,7.4243975,15.176374,8.0108957,5.4170241,5.0656819,55.00703,29.472967,9.7846575,2,0,0,2,16,27.133842,0,0,11.365152,252.93591,39.298164,0,4.1687398,0,46.53907,47.724434,0,6.37115,37.736813,0,141.14548,37.736813,72.165527,9.8133402,47.724434,0,0,6.37115,41.534996,216.61909,10.517568,66.652031,58.200001,0.68413699,352.53922,474.20914,3.5039999,0.18583864,-171.13013,-1216.8617,-48.953999,-8.7474804,8.7474804,0.20822001,62.948582,9.8287745,-5.487165,46.307667,0.011410322,-3.5362806,1.2112104,6.0952435,1.5967461,-0.50572497,51.794834,0.34422231,-171.51291,-1208.5372,-26.79566,-8.75599,8.75599,0.037439998,0.057354085,7615.7578,4.8450704,0.33953056,-158.364,-1193.6718,-53.055698,-8.7226,8.7226,0.071730003,642.46814,438.33658,204.13161,560.39874,82.069427,800.40259,373.15256,234.20497,427.25,0.68226969,0.31773031,0.87225914,0.12774085,1.2458245,0.58081096,381.26038,0.94938892,0.087073252,4.1851196,2.0766623,1.2349524,341.71875
mol3578,s1cccc1C(=O)C=1SC2=NC(=O)c3ccccc3N2N=1,236.5,10,0.5,1,5,3.1040807,8.4916801,886,34,11,28,52.896599,1.8891642,7,2,0.064516127,11,31,4,2,0.064516127,16,0,12.149079,7.5414519,7.8031983,3.532692,0,313.36099,21,0,0,14,0,0,0,3,2,0,2,24,14.396976,8.9911995,10.237184,5.0580783,0,0.49641782,5.5849624,118,1.4646966,1.5939906,-1.5939906,0.17675456,0.17902401,4.2653861,34.500408,0,41.602856,8.458519,12.949531,0,48.455029,49.019615,14.230966,15.103616,0,27.133842,0,0.81017542,0.6019991,0.10610772,0.18982457,0.3980009,0.08371684,207.17787,153.94307,27.133842,48.541893,101.7767,21.408051,1.596,-1.594,1.596,-1.594,0.17669173,0.17879549,0.81017542,0.6019991,0.10610772,0.18982457,0.3980009,0.08371684,207.17787,153.94307,27.133842,48.541893,101.7767,21.408051,0.17669173,0.17879549,14.583333,5.8938775,2.592,10.740086,4.2686343,1.853202,2.1831188,40.011551,17.42845,8.2235174,4,0,0,0,11,42.237457,0,0,0,158.5499,49.949841,0,2.7795,3.0017917,12.76138,0,0,52.26841,33.448536,0,121.67512,0,66.253975,8.4363003,47.724434,33.448536,3.0017917,4.5439763,2.7567475,121.67512,12.76138,63.497231,62.099998,0.8853761,255.71976,353.92981,4.1570001,5.7865553,-153.30267,-945.19061,92.596611,-9.1669903,9.1669903,-1.26652,54.352345,22.990467,-0.68469781,26.560528,0.014458655,-2.1310995,-0.19742721,2.5968499,0.12170807,2.3874664,27.245226,5.5385075,-156.50539,-948.88611,43.556881,-9.2579699,9.2579699,-1.16292,0.66492844,3955.1731,3.5527143,5.346786,-139.15715,-912.97101,76.148033,-9.2161503,9.2161503,-1.39095,496.31693,227.29488,269.02203,398.53616,97.780746,362.76263,428.82111,41.72715,66.058487,0.4579632,0.54203683,0.80298728,0.19701272,0.73090929,0.86400664,280.13208,1.2117156,0.070971899,3.7406039,1.4540564,0.99651754,258.60938
mol3579,O=[N+]([O-])c1ccccc1C=1=NC(c2ccccc2)=C(N=1)c1ccccc1,236.5,10,0.40000001,0.66666669,6,3.2115827,9.146903,1577,41,12,40,60.580601,1.514515,14,3,0.069767445,12,43,7,4,0.093023255,24,0,13.741041,11.582904,8.1318998,6.6487174,0,340.362,26,0,0,21,0,0,0,3,2,0,0,29,17.93251,13.940947,12.737184,9.6161566,0,0.42228913,5.8579812,138,1.5009617,1.7549579,-1.7549579,0.16054203,0.1471903,14.463444,65.951981,13.399102,11.190562,0,6.6995511,0,36.764713,122.54904,2.2085397,0,11.365152,33.931049,0,0.83675987,0.64930445,0.14220694,0.16324012,0.35069552,0.02103317,266.52737,206.8185,45.2962,51.99575,111.70464,6.6995511,1.631,-1.6289999,1.631,-1.6289999,0.17657879,0.15837938,0.87244064,0.64237076,0.10652617,0.12755933,0.35762921,0.02103317,277.89252,204.60995,33.931049,40.6306,113.91318,6.6995511,0.17657879,0.15837938,19.322235,9,4.3795042,12.520611,5.7206497,2.745502,2.7548473,51.1991,19.200897,9.92904,2,0,0,0,18,11.365152,0,0,0,231.97258,65.220261,0,4.5025001,0,12.170284,0,50.935009,6.37115,38.288162,0,247.00458,0,2.7567475,10.24884,7.0856161,33.57106,50.935009,11.088251,2.7567475,247.00458,5.0846677,0,70.540001,0.74304438,318.52313,458.06415,5.2010002,4.5545192,-179.33345,-1299.9441,177.11235,-9.6327,8.4396296,-5.6346598,144.70377,50.053661,-0.44102007,52.732807,0.53286308,-4.8285379,-10.162785,32.402176,55.838173,19.145041,53.173824,4.7110105,-179.58041,-1292.6499,150.29462,-9.4734697,8.5302,-5.6402302,1.0608822,4976.6045,3.8238075,4.7529449,-163.54083,-1273.0168,141.68802,-9.6652298,8.6870098,-5.9496002,580.79199,300.07529,280.71667,503.00128,77.790688,526.63214,492.37704,19.358614,34.255081,0.5166657,0.4833343,0.86606103,0.13393898,0.90674829,0.84776837,349.00613,1.0450569,0.048056901,3.4547832,2.452651,0.75735354,325.6875
mol3580,O=C(Nc1ccc(cc1)c1ccc(N=Nc2ccccc2)cc1)C,236.5,16,0.5,1,8,3.7569568,8.8094921,1659,32,18,41,58.979313,1.4385198,17,6,0.13953489,18,43,2,7,0.1627907,23,0,13.308229,11.505553,7.6547556,6.3034182,0,315.37601,24,0,0,20,0,0,0,3,1,0,0,26,16.777811,13.656489,11.70351,8.9931669,0,0.43739632,5.7004399,120,1.310007,1.5353243,-1.5353243,0.14468254,0.2125707,38.243385,68.849121,0,8.6190128,12.949531,0,0,77.946503,85.784325,18.842079,0,0,13.566921,0.13689101,0.917974,0.60404402,0.04217365,0.08202599,0.39595598,0.03985234,298.28442,196.27672,13.703812,26.653343,128.66106,12.949531,1.534,-1.5369999,1.534,-1.5369999,0.14471969,0.21210149,0.917974,0.60404402,0.04217365,0.08202599,0.39595598,0.03985234,298.28442,196.27672,13.703812,26.653343,128.66106,12.949531,0.14471969,0.21210149,18.781065,9.6297579,6.046401,12.462758,6.2650895,3.8780026,3.2533455,50.637482,21.522518,9.6237125,3,0,0,1,16,32.409,0,0,5.6825762,239.33595,33.048183,0,5.7273998,0,23.269535,23.862217,0,0,33.326015,0,235.73254,0,41.596256,9.6799698,23.862217,33.326015,0,0,32.652142,229.36139,5.2587838,33.326015,53.82,0.70218456,324.93777,449.13547,5.1630001,3.5413852,-161.88942,-1072.5322,92.449059,-8.5705299,8.5705299,-0.48212001,71.06884,4.7905807,-3.8600292,49.959511,0.023254041,-1.9304717,-0.13701367,5.1861753,0.4346869,11.246336,53.819538,3.1090636,-162.12555,-1064.6245,73.14682,-8.6233501,8.6233501,-0.56871998,0.51177114,8947.5479,5.326448,3.3007841,-147.85582,-1048.9622,75.701714,-8.6095505,8.6095505,-0.56308001,628.78326,367.94489,260.83841,585.87689,42.906422,564.42749,400.90863,107.1065,163.51886,0.58516967,0.41483036,0.93176275,0.068237215,0.89765024,0.63759428,358.34558,0.97592419,0.018897826,5.5704775,1.2251039,0.76576996,323.15625
mol3581,O=C1C(C)C2CC(O)C3C11C2OC(OC1CC1C(C)(C)CCC(O)C31C)(C)C,236.8,8,0.375,0.60000002,5,2.8145432,9.4077826,1500,71,0,64,82.231133,1.2848614,36,8,0.11764706,0,68,1,8,0.11764706,67,0,18.066401,15.947229,11.131721,9.5315466,0,392.53598,28,0,0,23,0,0,0,0,5,0,0,32,20.438793,16.02458,12.870534,9.6148796,0,0.40790597,6,178,1.7399036,2.1930392,-2.1930392,0.095666423,0.17849688,127.96158,36.681259,8.458519,1.1085443,20.648346,0,0,72.300606,74.990707,0,0,0,13.566921,20.542593,0.85446769,0.48211682,0.090654328,0.14553232,0.51788318,0.054878,321.50122,181.40083,34.109512,54.757858,194.85825,20.648346,2.1949999,-2.194,2.1949999,-2.194,0.095671982,0.17821331,0.85446769,0.48211682,0.090654328,0.14553232,0.51788318,0.054878,321.50122,181.40083,34.109512,54.757858,194.85825,20.648346,0.095671982,0.17821331,19.933594,5.6177287,2.1823347,19.284231,5.4278493,2.1066766,3.7382824,68.494545,44.145451,10.368121,5,0,0,2,22,18.574432,0,0,0,283.46146,8.458519,27.133842,2.9158001,50.770454,5.6876111,71.736588,0,17.643185,0,0,0,75.473625,199.95609,10.32686,45.861992,50.770454,17.643185,25.874598,0,75.473625,5.6876111,199.95609,75.989998,0.7191506,376.25909,545.83276,3.26,2.262212,-218.71046,-2133.9448,-216.21109,-9.8491697,9.8491697,0.90763998,158.93179,42.85778,-9.5261965,58.418194,0.022841059,-0.76167583,1.2162068,16.674055,3.8817196,39.742722,67.944389,2.6706421,-219.42604,-2088.2185,-136.68964,-10.34721,10.34721,0.68888003,0.19752477,4261.9468,3.2950671,2.4340656,-205.9436,-2100.6431,-204.26852,-10.09737,10.09737,0.81435001,568.88123,412.78043,156.10081,496.83533,72.045914,906.05304,342.48517,256.67963,563.56787,0.72560036,0.27439964,0.87335509,0.12664491,1.5926927,0.60203284,393.44424,1.0157813,0.26007292,2.8458576,2.0066485,1.4513118,386.4375
mol3587,Clc1cc(Cl)c(NN=C(c2sc3ccccc3[nH0]2)C(=O)N)cc1Cl,237,12,0.5,1,6,3.3797874,8.8757353,1395,37,15,33,66.577431,2.017498,9,5,0.14285715,16,35,2,6,0.17142858,17,0,14.970552,7.9641018,8.5448627,3.9820509,0,399.689,24,0,0,15,3,0,0,4,1,0,1,26,17.26722,9.4387932,11.452397,5.6161566,0,0.43739632,5.7004399,126,1.5525542,1.8153136,-1.8153136,0.14887089,0.20081255,8.6756124,52.550659,0,52.317207,0,12.949531,0,40.949314,125.51055,0,13.296394,0,19.249496,6.6511192,0.88303429,0.61916888,0.0779787,0.11696571,0.38083112,0.038987011,293.29974,205.65688,25.900616,38.850147,126.49301,12.949531,1.8150001,-1.816,1.8150001,-1.816,0.14876033,0.20099118,0.88303429,0.61916888,0.0779787,0.11696571,0.38083112,0.038987011,293.29974,205.65688,25.900616,38.850147,126.49301,12.949531,0.14876033,0.20099118,18.781065,8.1314831,4.4114585,17.044237,7.3469348,3.9731679,5.2176208,47.043137,15.656863,9.8280888,3,0,0,2,14,28.670536,0,0,27.163528,221.10127,41.723797,0,4.6368999,32.897186,42.689289,23.862217,0,0.92957383,16.663008,0,119.25085,0,151.48036,10.14661,23.862217,33.448536,0,0.92957383,66.933914,105.85911,8.0155315,148.72362,80.370003,0.94329673,332.14987,423.71503,4.6420002,3.4600015,-195.40015,-1212.707,72.546028,-8.8191795,8.8191795,-1.21099,74.488968,16.43152,-1.4954734,47.888329,0.0086702518,-2.795455,0.72926581,4.6079903,9.3606853,4.8231902,49.383804,3.7047987,-194.53741,-1210.5092,54.248199,-9.2769403,9.2769403,-1.26351,0.59110963,8186.1113,4.5256162,3.2854702,-173.1194,-1178.2701,69.87838,-8.5213604,8.5213604,-1.4234999,581.89575,253.63542,328.26035,528.04187,53.853893,460.34827,596.12079,74.624916,135.77248,0.43587777,0.56412226,0.90745097,0.092549041,0.79111814,1.024446,343.6944,1.2400666,0.0012216204,4.2384734,1.8946955,0.1481418,322.3125
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mol3601,OC1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3CC(O)C2(O)C1,238,15,0.46666667,0.875,8,3.5509346,9.5103636,2351,63,0,78,89.046326,1.1416196,48,13,0.16049382,0,81,0,13,0.16049382,81,0,20.238617,18.896976,13.11165,12.371646,0,420.67798,30,0,0,27,0,0,0,0,3,0,0,33,21.896976,18.896976,14.026346,12.371646,0,0.37824166,6.044394,172,1.5297174,2.1455345,-2.1455345,0.098015897,0.18256009,192.11292,18.34063,0,0,30.972517,0,0,60.909191,119.84233,0,0,0,0,23.30262,0.87816489,0.45805433,0.052308992,0.12183513,0.54194564,0.069526136,391.20505,204.05414,23.30262,54.275139,241.42606,30.972517,2.148,-2.148,2.148,-2.148,0.097765364,0.18249534,0.87816489,0.45805433,0.052308992,0.12183513,0.54194564,0.069526136,391.20505,204.05414,23.30262,54.275139,241.42606,30.972517,0.097765364,0.18249534,23.168043,8.0939837,3.5702479,23.168043,8.0939837,3.5702479,6.2507257,81.93206,52.473934,12.144884,3,0,0,3,27,0,0,0,0,351.10397,0,40.700764,5.5542998,76.155678,0,12.937299,0,26.464777,0,0,0,207.55246,166.63008,12.19264,0,76.155678,26.464777,12.937299,0,207.55246,0,166.63008,60.689999,0.6537686,445.48019,643.46619,6.724,1.3881246,-220.45673,-2207.9329,-236.06625,-10.2295,10.2295,2.97612,109.35082,22.803076,-0.70870334,56.347183,0,-0.68800533,0.51810914,13.760745,1.088661,15.92171,57.055885,1.7116417,-221.20291,-2172.1956,-142.38458,-10.58502,10.58502,2.6603,0.44243878,9266.501,4.6933508,1.078905,-209.20554,-2186.4585,-216.24034,-10.61522,10.61522,2.63657,695.48407,543.0766,152.40747,590.08051,105.40359,1166.5286,327.37125,390.66916,839.15735,0.78086132,0.21913868,0.84844571,0.15155429,1.6772901,0.47070989,483.33679,0.91231716,0.074207895,4.3572049,2.0267956,1.1869516,461.10938
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mol3605,O=C1N(CCCCCCCC)C(=O)c2cc3c(OC)c4cc5c(cc4c(OC)c3cc21)C(=O)N(CCCCCCCC)C5=O,238,26,0.5,1,13,4.1959581,10.600204,7559,81,14,88,124.58791,1.4157717,44,20,0.2173913,16,92,4,20,0.2173913,72,0,26.552813,23.208897,16.291739,12.723615,0,600.75598,44,0,0,36,0,0,0,2,6,0,0,48,31.37974,24.810825,21.37014,14.6802,0,0.284639,6.5849624,232,1.2465743,3.19786,-3.19786,0.081911057,0.10841553,230.23724,68.40506,0,0,0,51.798122,0,66.422241,124.50848,0,0,0,54.267685,5.0075121,0.81507701,0.41656113,0.098685682,0.18492299,0.58343887,0.086237304,489.57303,250.20593,59.275196,111.07332,350.44043,51.798122,3.204,-3.1960001,3.204,-3.1960001,0.081772782,0.10857321,0.81507701,0.41656113,0.098685682,0.18492299,0.58343887,0.086237304,489.57303,250.20593,59.275196,111.07332,350.44043,51.798122,0.081772782,0.10857321,35.310764,16.403978,7.2323999,27.716509,12.799413,5.6198387,8.0626144,99.710892,59.725109,17.18792,4,0,0,0,30,54.267685,0,0,0,441.33701,73.722672,0,7.9232001,21.999775,27.283762,0,36.879158,108.19116,70.767738,0,80.864594,226.42087,77.138885,17.204399,95.448868,28.248404,0,23.229156,10.291858,296.99359,57.914291,137.41977,93.220001,0.71146071,600.64636,844.39801,9.0620003,2.729491,-327.47641,-3018.1978,-186.80363,-9.0681496,9.0681496,-1.91029,96.664146,34.648624,-4.5102954,66.668884,0.07317283,-3.2875514,-0.058875754,10.075326,0.40370703,-14.742988,71.179184,2.3324995,-328.47665,-2983.8916,-210.98027,-8.9615698,8.9615698,-1.97642,0.62769717,35809.969,7.720633,2.4818935,-304.92749,-2980.2688,-220.20268,-9.0873499,9.0873499,-1.97498,1048.9404,791.15125,257.78915,876.50604,172.43434,2534.8486,823.8941,533.36212,1710.9546,0.75423855,0.24576148,0.83561093,0.16438907,2.4165802,0.78545368,665.70325,0.97736049,0.030258847,8.711585,2.1965556,1.5153863,614.67188
mol3607,Nc1[nH0]c[nH0]c2c1[nH0]([nH0]c2C)C,238,5,0.40000001,0.66666669,3,2.1544609,6.9005852,172,18,9,21,32.448215,1.5451531,9,3,0.13636364,10,22,0,3,0.13636364,12,0,6.9435549,4.5773501,3.5967138,1.25,0,163.18399,12,0,0,7,0,0,0,5,0,0,0,13,8.7151785,5.0165076,5.6983771,1.5773503,0,0.68129086,4.7004399,64,2.1664181,1.1934615,-1.1934615,0.1114431,0.23876525,48.831005,6.6995511,67.330002,0,0,0,0,18.747677,0,0,9.4210396,11.365152,6.6511192,0,0.89342356,0.27321032,0.10657644,0.10657644,0.72678965,0,151.02928,46.18499,18.016272,18.016272,122.86056,0,1.191,-1.194,1.191,-1.194,0.11167087,0.23869346,0.89342356,0.27321032,0.10657644,0.10657644,0.72678965,0,151.02928,46.18499,18.016272,18.016272,122.86056,0,0.11167087,0.23869346,8.5917158,3.0470915,1.3313609,5.9037867,2.0135272,0.85287791,0.99061954,23.821136,13.798863,4.3949614,3,0,0,1,3,20.786192,0,0,17.742489,88.098427,31.289217,0,0.61312002,32.897186,52.010635,0,0,2.7567475,0,0,21.073803,0,68.551125,4.5734401,0,52.010635,0,2.7567475,6.6161942,49.682716,0,66.223206,69.620003,0.77219683,169.04555,211.32437,-0.27241001,3.7607524,-89.005135,-460.65393,104.04773,-8.6985302,8.6985302,-0.32227001,25.088512,7.6820731,0.50195575,16.583145,6.2198749e-05,-2.1937413,0.051355015,0.77035034,0.58635092,0.0015268946,16.08119,3.1069601,-89.225533,-459.67245,60.050301,-9.1173296,9.1173296,-0.59267998,0.11725271,853.9585,2.2875974,3.6335208,-77.104591,-441.7493,68.412743,-8.7251196,8.7251196,-0.70153999,341.14291,266.60098,74.541946,304.92273,36.220173,317.52176,89.003082,192.05902,228.51868,0.78149348,0.2185065,0.89382696,0.10617302,0.93075877,0.26089677,182.3665,1.0539687,0.03231835,2.1732521,1.7765298,0.39069214,154.82812
mol3608,O=C(N)NN=C(C)c1cccc(c1)C(=NNC(=O)N)C,238,12,0.5,1,6,3.3687997,8.3258905,927,25,6,36,61.587975,1.710777,16,10,0.27777779,6,36,4,12,0.33333334,26,0,11.175025,7.309401,5.7013931,3.3213673,0,276.29999,20,0,0,12,0,0,0,6,2,0,0,20,15.120955,8.2925291,9.3967543,4.4543605,0,0.4689956,5.321928,92,2.379421,2.2528315,-2.2528315,0.14812064,0.15564032,25.592316,30.460646,0,51.714077,0,0,34.881084,54.167339,36.764713,0,18.842079,34.884552,0,13.302238,0.7236681,0.5254696,0.1602972,0.27633193,0.4745304,0.11603472,217.54117,157.96092,48.18679,83.067871,142.64813,34.881084,2.2509999,-2.2550001,2.2509999,-2.2550001,0.14837849,0.1556541,0.7236681,0.5254696,0.1602972,0.27633193,0.4745304,0.11603472,217.54117,157.96092,48.18679,83.067871,142.64813,34.881084,0.14837849,0.1556541,18.049999,9.1065092,7.0255103,13.050102,6.4615674,4.9167585,4.2162056,39.992687,19.407312,7.3423839,4,0,0,4,8,45.975922,0,0,54.327057,126.46796,48.280186,0,0.47119999,101.57083,15.173408,0,0,6.37115,33.326015,0,70.572739,0,114.37646,7.6302199,47.724434,33.326015,35.776459,6.37115,65.794373,70.572739,15.173408,66.652031,134.96001,0.77395105,300.60904,356.9993,0.62099999,4.5315042,-157.71472,-959.88898,32.77515,-8.7485905,8.7485905,-0.04795,56.883991,13.937295,-8.2202587,24.113695,0.011044251,-10.253951,1.8332947,2.1789813,1.2181115,14.809682,32.333954,4.5684557,-158.13622,-960.90179,14.42685,-9.1049004,9.1049004,-0.07841,0.629134,4887.3608,4.2057819,4.8247857,-139.94243,-931.54785,19.613871,-8.8120098,8.8120098,-0.28003001,540.46869,332.72223,207.74646,397.27206,143.19662,748.9577,468.46826,124.97576,280.48947,0.61561793,0.38438204,0.73505104,0.26494899,1.385756,0.86678153,306.68851,1.0684067,0.029990118,3.9576976,1.9067445,0.6853804,258.60938
mol3609,O=C1c2ccccc2C(=O)C2(O)C3(OC4CC(=O)OC4C12O)OC(C)CC=C3,238.2,9,0.44444445,0.80000001,5,2.8979609,9.4019928,1550,67,6,46,68.586639,1.4910139,18,3,0.059999999,6,50,4,3,0.059999999,40,0,14.954283,11.610366,9.106081,6.727016,1,386.35599,28,0,0,20,0,0,0,0,8,0,0,32,19.896976,12.775657,13.243654,8.171504,0,0.40790597,6,170,1.6823673,2.9474807,-2.9474807,0.089964584,0.12728478,34.27478,51.994717,9.8098574,0,38.673927,14.708499,0,39.703896,61.274521,0,0,0,40.700764,23.046349,0.6271984,0.52429086,0.20289525,0.37280163,0.47570917,0.16990638,197.05777,164.72552,63.747112,117.12954,149.46178,53.382427,2.944,-2.9460001,2.944,-2.9460001,0.090013586,0.12729125,0.6271984,0.52429086,0.20289525,0.37280163,0.47570917,0.16990638,197.05777,164.72552,63.747112,117.12954,149.46178,53.382427,0.090013586,0.12729125,19.933594,6.4976859,2.3951247,15.982201,5.1644082,1.891873,2.9478076,53.618275,28.299726,9.2954502,7,0,0,2,17,45.708275,0,0,0,186.77759,34.129295,27.133842,0.30340001,50.770454,19.120686,76.26783,0,54.095581,0,0,105.85911,37.736813,33.326015,9.1407604,104.58631,50.770454,0,25.777098,0,143.59592,19.120686,33.326015,119.36,0.83634537,314.18732,461.95749,0.866,6.5102558,-232.86871,-1879.4408,-237.72585,-10.39362,10.39362,-1.2475899,92.166641,16.33099,4.213037,55.614933,0.028997293,-6.6858664,1.6786488,7.796339,1.7161061,10.716731,51.401897,6.3586898,-233.58327,-1855.2415,-224.99602,-10.20242,10.20242,-1.2961,1.0894153,4316.0244,3.3423207,5.4717975,-216.58432,-1846.3065,-239.20326,-10.42632,10.42632,-1.23311,553.05914,333.54733,219.51183,380.97946,172.07971,981.96338,646.68182,114.03551,335.28152,0.60309523,0.3969048,0.68885839,0.31114158,1.7755123,1.1692815,348.6098,1.1711085,0.2280518,2.5404859,2.4224935,1.2132032,329.90625
mol3610,Clc1cc2c(cc1Cl)c1cc(Cl)c(Cl)cc21,238.5,8,0.375,0.60000002,5,2.7521224,7.7038746,408,26,12,20,27.419012,1.3709506,4,0,0,12,22,0,0,0,10,0,10.844975,6.309401,6.077188,3.809401,0,289.97598,16,0,0,12,4,0,0,0,0,0,0,18,11.447229,7.4472294,7.5753875,5.2659864,0,0.58587331,5.1699252,92,1.735631,0.49492547,-0.49492547,0.12906246,0.16571344,0,35.14053,0,0,0,0,0,57.853775,118.32779,0,0,0,0,0,1,0.83371103,0,0,0.16628896,0,211.3221,176.18156,0,0,35.14053,0,0.49599999,-0.49599999,0.49599999,-0.49599999,0.12903225,0.16532259,1,0.83371103,0,0,0.16628896,0,211.3221,176.18156,0,0,35.14053,0,0.12903225,0.16532259,11.111111,3.75,1.5925,11.694448,3.9608912,1.6865263,2.8950272,32.507172,6.0528278,6.7693276,0,0,0,0,16,0,0,0,0,208.47491,0,0,6.0528002,0,0,0,0,0,0,0,97.317467,0,156.59457,7.2272,0,0,0,0,26.744726,70.572739,0,156.59457,0,0.98708016,211.3221,293.77148,6.3660002,0.012328828,-133.69041,-639.40405,96.338501,-8.8733301,8.8733301,-1.2417099,72.690544,40.690754,-0.22730099,31.438936,3.0068734e-06,-0.29103282,-5.0872555,5.6480689,0.0097614815,3.3281944e-05,31.666237,0.044283181,-130.35358,-631.42242,70.593033,-9.2042398,9.2042398,-1.55393,6.5969689e-05,4064.124,3.7437122,0.014035669,-119.12617,-621.82318,85.3452,-8.6912899,8.6912899,-1.16961,437.43097,89.046669,348.38431,437.43097,0,44.167145,172.79861,259.33765,128.63147,0.20356736,0.79643267,1,0,0.1009694,0.39503059,241.58817,1.1995646,5.4357243e-09,2.7054546,1.5517514,0.00019946604,241.73438
mol3612,O=C(N)NN=C(C)C1=CCC2(C)C(CCC3C=4CCC(C)(C)C=4CCC32)C1,238.5,14,0.5,1,7,3.5264313,9.1905537,1851,51,0,62,80.838455,1.303846,35,8,0.12307692,0,65,4,9,0.13846155,61,0,17.399067,15.466255,10.737055,9.5470419,0,369.55298,27,0,0,23,0,0,0,3,1,0,0,30,19.396976,15.982763,12.720999,10.249802,0,0.41024774,5.9068904,154,1.4339855,1.8327749,-1.8327749,0.18206859,0.19131176,132.22696,10.964937,0,25.857038,0,0,17.440542,90.566727,72.915016,0,9.4210396,17.442276,0,6.6511192,0.89169365,0.51369894,0.062827371,0.10830636,0.48630106,0.045478996,341.95172,196.99617,24.093395,41.533936,186.48949,17.440542,1.835,-1.831,1.835,-1.831,0.18201634,0.19169852,0.89169365,0.51369894,0.062827371,0.10830636,0.48630106,0.045478996,341.95172,196.99617,24.093395,41.533936,186.48949,17.440542,0.18201634,0.19169852,20.280001,7.3562698,3.5446153,17.800102,6.4227839,3.0827315,4.2343044,67.919754,39.220245,10.819943,2,0,0,2,21,22.987961,0,0,27.163528,273.1615,24.140093,0,5.3098998,50.785416,7.5867038,0,0,13.232388,26.219732,0,17.643185,150.94725,157.16628,11.02311,23.862217,16.663008,31.120617,9.5567245,32.897186,168.59042,7.5867038,133.30406,67.480003,0.67294651,383.48566,549.15656,3.3599999,3.2449906,-189.45622,-1678.3445,-28.038321,-8.9676504,8.9676504,0.49735999,75.950119,20.965788,-7.3842478,41.420593,0.018259147,-6.1021271,0.68973953,8.2727671,0.86759424,4.582973,48.80484,3.0533538,-189.96068,-1658.5408,-0.1165,-9.4803104,9.4803104,0.18603,0.51777023,7434.4307,4.4852381,3.7214546,-175.45695,-1650.5824,-30.111679,-8.9841404,8.9841404,0.18785,644.40314,483.88278,160.52034,569.0993,75.303818,887.92487,293.91275,323.36243,594.01215,0.75090075,0.24909927,0.88314176,0.11685824,1.3779029,0.45610076,422.97589,0.94700265,0.120713,4.1350408,1.5806485,1.4366693,390.23438
mol3613,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1c1[nH0]c2ccccc2[nH0]c1C)c1[nH0]c2ccccc2[nH0]c1C,238.5,14,0.5,1,7,3.4932792,9.9269714,3157,63,26,50,84.643936,1.6928787,16,6,0.11111111,28,54,2,6,0.11111111,24,0,18.089777,13.773502,10.275765,7.309401,0,452.42999,34,0,0,24,0,0,0,6,4,0,0,38,23.982399,15.999271,16.329407,10.087354,0,0.34983629,6.2479277,188,1.392025,2.4620709,-2.4620709,0.11647504,0.10491615,25.592316,120.97832,0,0,0,13.399102,0,98.769875,49.019615,0,0,22.730305,67.862099,0,0.73894548,0.5984208,0.22741817,0.26105455,0.40157923,0.033636369,294.36014,238.3819,90.5924,103.9915,159.96974,13.399102,2.4619999,-2.46,2.4619999,-2.46,0.1165719,0.10487805,0.73894548,0.5984208,0.22741817,0.26105455,0.40157923,0.033636369,294.36014,238.3819,90.5924,103.9915,159.96974,13.399102,0.1165719,0.10487805,25.641273,10.77551,5.2176199,17.082014,7.0823798,3.3969243,3.558274,62.716686,25.283312,12.259203,4,0,0,0,16,22.730305,0,0,0,229.375,134.8576,0,5.34024,0,81.313354,0,101.87002,5.513495,0,0,196.89304,0,72.165527,12.62888,14.171232,67.14212,101.87002,5.513495,25.974688,176.43184,0,66.652031,143.2,0.80330276,398.35162,563.21228,4.9570599,5.8063231,-251.80576,-2051.6506,177.64066,-9.7774696,9.7774696,-1.8051,117.53492,12.569583,-6.5949402,70.369759,0.17633197,-5.524353,2.1900861,8.2927608,1.0422868,23.936396,76.964706,5.9933715,-252.21971,-2041.4678,156.27835,-9.6597795,9.6597795,-1.92142,1.23296,9198.6826,4.5090718,6.1614628,-226.8098,-2005.1688,117.6313,-9.8367996,9.8367996,-1.82506,692.77081,343.99384,348.77698,521.90704,170.86382,846.91284,857.99139,4.7831373,11.07853,0.49654782,0.50345218,0.7533617,0.24663828,1.2225007,1.2384924,429.89761,1.139667,0.14799607,4.2179503,1.8512102,1.6226562,396.98438
mol3618,BrC(c1ccccc1)C(Br)c1ccccc1,239,9,0.44444445,0.80000001,5,2.9087234,7.6952562,448,22,12,28,36.283421,1.2958364,12,3,0.10344828,12,29,0,3,0.10344828,17,0,11.856125,7.9282031,6.9998379,4.7320509,1,340.05798,16,0,2,14,0,0,0,0,0,0,0,17,11.380469,9.3804693,7.7876935,6.6329932,0,0.56510133,5.0874629,78,1.8477472,0.82729203,-0.82729203,0.075019956,0.098585024,8.5307722,42.653858,0,0,0,0,0,4.4170794,209.79874,0,0,0,0,0,1,0.8071419,0,0,0.19285811,0,265.40045,214.21582,0,0,51.184631,0,0.82800001,-0.824,0.82800001,-0.824,0.074879229,0.099514566,1,0.8071419,0,0,0.19285811,0,265.40045,214.21582,0,0,51.184631,0,0.074879229,0.099514566,12.456747,6.0743804,3.25,12.453877,6.0728831,3.2491598,4.726934,38.741516,15.698484,7.5897279,0,0,0,0,16,0,0,0,0,254.25613,0,0,5.4498,0,0,0,0,6.37115,0,0,176.43184,8.5606508,91.908188,7.6441998,0,0,0,14.931801,0,176.43184,0,91.908188,0,0.96971774,265.40045,350.67728,5.6279998,2.9031549,-115.50668,-670.13513,53.710979,-9.6105003,9.6105003,-0.24038,43.65493,2.9960065,0.99066901,33.805389,0.001868184,-0.4676674,0.2620098,4.4466982,0.061055224,2.1429603,32.81472,3.4503114,-115.09516,-667.42145,52.08176,-9.6072502,9.6072502,-0.43189999,0.31270143,2978.2881,2.9594216,3.277468,-110.58636,-662.23346,49.955421,-9.7885103,9.7885103,-0.85548002,470.85156,197.40704,273.44455,470.85156,0,163.45303,225.3183,76.037498,61.865269,0.41925535,0.58074468,1,0,0.34714341,0.4785336,282.46854,1.2897015,0.31617275,2.4051948,1.5981383,1.3524228,263.67188
mol3621,O=C1NN=C(C)C1=NNc1ccccc1C(=O)O,239,8,0.5,1,4,2.9631257,8.0420341,630,25,6,28,50.578022,1.8063579,10,5,0.1724138,6,29,4,6,0.20689656,19,0,9.4675388,6.309401,5.1036325,3.0773504,0,246.226,18,0,0,11,0,0,0,4,3,0,0,19,13.120955,7.2925286,8.5922241,4.22718,0,0.52150291,5.2479277,90,1.8501492,1.8631504,-1.8631504,0.15737171,0.17575113,19.495708,25.969635,0,23.937576,10.324173,27.65803,0,43.257484,24.509808,0,22.717434,3.8753545,27.133842,7.7675405,0.67563891,0.54622155,0.16385926,0.32436106,0.45377845,0.16050179,159.88765,129.26146,38.776737,76.758942,107.38512,37.982204,1.862,-1.862,1.862,-1.862,0.15735768,0.17561762,0.67563891,0.54622155,0.16385926,0.32436106,0.45377845,0.16050179,159.88765,129.26146,38.776737,76.758942,107.38512,37.982204,0.15735768,0.17561762,14.409972,6.43787,3.5261707,10.011409,4.3673625,2.3500609,2.4290807,32.833931,14.16807,6.2884641,5,0,0,4,6,32.409,0,0,18.842079,94.850967,47.756683,27.133842,0.6584,17.888229,36.405972,23.862217,25.385227,27.047791,33.326015,0,70.572739,0,36.082764,6.5710702,47.724434,33.326015,43.273457,3.185575,20.644976,70.572739,18.517742,33.326015,103.15,0.82666796,236.64659,297.85358,1.0190001,4.2684546,-144.49786,-828.40527,2.6591599,-8.99014,8.99014,-1.16758,75.296959,33.682304,2.2740953,29.507462,0.19991453,-7.5620737,-0.65752476,2.3875229,2.3906567,10.177279,27.233368,2.5839777,-144.88594,-822.24384,-29.097,-9.4302597,9.4302597,-1.2215,0.63306582,2618.4326,3.2610221,5.0293541,-129.44305,-806.33539,-19.22595,-8.8466902,8.8466902,-1.28605,430.21844,234.84306,195.37538,295.12119,135.09726,437.2778,363.78894,39.46769,73.488838,0.54586935,0.45413065,0.68597984,0.31402016,1.0164088,0.84559125,246.73798,1.1180973,0.020324606,2.9976645,1.7737193,0.42736021,220.21875
mol3623,O=C(N=C1N(c2cc3N(C(=NC(=O)C)C(=Cc3cc2C=C1c1ccccc1)c1ccccc1)C(=O)C)C(=O)C)C,239,14,0.5,1,7,3.6076527,10.404996,4787,73,18,66,100.71858,1.5260391,26,10,0.14285715,18,70,8,12,0.17142858,44,0,22.504751,19.082903,12.683332,9.6307678,0,530.58398,40,0,0,32,0,0,0,4,4,0,0,44,28.551313,21.982399,19.150774,13.208381,0,0.30726835,6.4594316,216,1.4620401,2.7560289,-2.7560289,0.088909477,0.098904036,135.00951,73.11451,0,22.381124,51.798122,0,0,53.436695,122.54904,0,11.365152,0,54.267685,0,0.79755414,0.46117294,0.10357974,0.20244586,0.53882706,0.098866127,417.85602,241.61858,54.267685,106.0658,282.30325,51.798122,2.7550001,-2.756,2.7550001,-2.756,0.088929221,0.099056602,0.79755414,0.46117294,0.10357974,0.20244586,0.53882706,0.098866127,417.85602,241.61858,54.267685,106.0658,282.30325,51.798122,0.088929221,0.099056602,31.425619,13.749023,6.8992767,20.89876,9.0395508,4.5,4.7228851,81.264618,38.855381,15.20029,6,0,0,0,24,65.632835,0,0,0,352.20395,87.578354,0,5.3908,6.2486277,25.690975,95.448868,0,12.7423,33.57106,0,218.08936,35.286369,138.81755,15.762,95.448868,33.57106,6.2486277,12.7423,11.884645,211.71822,60.977345,133.30406,99.480003,0.73625189,523.92181,720.65552,5.5580001,6.2222395,-284.46078,-2639.1431,55.561939,-8.5803699,8.5803699,-1.10238,167.97444,18.867958,-9.9383421,81.980469,0.8142733,-0.78540456,2.9307721,9.8546486,1.3710057,53.526318,91.918816,5.9731922,-285.02618,-2611.0664,5.7788601,-8.6808996,8.6808996,-1.12497,1.1100696,13942.083,5.1260962,5.582715,-260.76837,-2591.1445,-13.45222,-8.5065098,8.5065098,-1.19726,811.24139,525.2157,274.93127,695.35791,115.88354,1446.9692,757.71057,250.28444,689.25867,0.64742219,0.33890191,0.85715282,0.14284717,1.7836481,0.93401366,537.2829,1.0402652,0.051575772,4.8750205,2.5141916,1.1071318,510.04688
mol3624,O=[N+]([O-])c1ccc(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)cc1,239,13,0.46153846,0.85714287,7,3.5139229,8.8493738,1472,37,15,36,61.587975,1.710777,12,6,0.15789473,16,38,2,7,0.18421052,19,1,12.671367,9.1188021,6.9999337,4.1487174,0,320.31198,24,0,0,16,0,0,0,6,2,0,0,26,17.104084,10.828063,11.596556,6.0244045,0,0.43739632,5.7004399,124,1.4742992,1.8790604,-1.8790604,0.14433995,0.1728936,67.244209,51.550224,20.299505,26.509127,0,6.6995511,0,49.019615,24.509808,0,31.038883,5.6825762,33.931049,0,0.85366368,0.45557338,0.12516764,0.14633629,0.54442662,0.021168651,270.17136,144.18193,39.613625,46.313175,172.30261,6.6995511,1.883,-1.8789999,1.883,-1.8789999,0.14391927,0.17296435,0.85366368,0.45557338,0.12516764,0.14633629,0.54442662,0.021168651,270.17136,144.18193,39.613625,46.313175,172.30261,6.6995511,0.14391927,0.17296435,18.781065,8.5895061,4.4114585,12.152913,5.4422464,2.7528241,2.7557979,44.365517,18.994484,8.7109222,3,0,0,1,11,32.846104,0,0,9.4210396,184.69496,78.61937,0,3.1804841,0,46.415215,0,98.596107,2.3279202,16.663008,0,145.43375,0,38.410683,8.9864101,7.0856161,66.406982,50.935009,18.929667,27.689997,141.14548,2.7567475,32.897186,111.82,0.79118842,316.48456,404.84918,2.96,6.6828251,-177.29716,-1139.8889,187.23914,-8.8790102,8.8790102,-1.51353,71.97287,15.038754,1.9726005,48.920135,0.0065505067,-4.1334939,0.65489787,3.5408404,0.53224093,3.8116946,46.947533,6.7364993,-177.58685,-1137.8834,161.49205,-9.0126305,9.0126305,-1.34855,1.3772976,6666.0977,4.5619364,7.2691956,-157.62372,-1106.5835,144.61542,-9.0496702,9.0496702,-1.56244,557.56506,314.58969,242.97537,462.53549,95.029541,592.37238,456.55072,71.614311,135.82164,0.56422061,0.43577942,0.82956332,0.1704367,1.0624274,0.81882954,325.55347,1.0800257,0.0032854881,4.2956247,1.9532806,0.24622169,296.57812
mol3627,O=C1N=C(C=C2=CC=NC=C12)c1ccccc1,239,9,0.44444445,0.80000001,5,2.8853006,7.8777628,500,26,6,26,38.379139,1.4761207,9,1,0.035714287,6,28,6,1,0.035714287,16,0,8.9988279,7.6961522,5.316453,4.1487174,1,221.239,17,0,0,14,0,0,0,2,1,0,0,19,11.664926,9.2507124,8.3433371,5.9494896,0,0.56150466,5.2479277,90,1.6453509,1.0126187,-1.0126187,0.15328126,0.25863847,35.700371,47.296566,0,12.949531,0,0,0,26.718348,61.274521,0,5.6825762,13.566921,5.6825762,0,0.90784043,0.54064339,0.092159562,0.092159562,0.45935664,0,189.6219,112.92494,19.249496,19.249496,95.946465,0,1.168,-1.169,1.168,-1.169,0.24571918,0.22668947,0.81863672,0.48197135,0.11936565,0.18136328,0.51802862,0.061997626,170.98981,100.67004,24.932074,37.881603,108.20137,12.949531,0.24571918,0.22668947,12.055402,5.3254437,2.5599999,7.5938139,3.2461984,1.5197569,1.4500604,33.643139,13.436863,6.5654802,3,0,0,0,12,24.932074,0,0,0,157.88409,19.649082,0,2.2225001,0,6.7903099,41.076572,0,3.185575,39.942207,0,140.71664,0,0,6.79005,23.862217,33.57106,0,9.5567245,0,140.71664,6.7903099,17.214357,41.790001,0.73296881,208.87141,301.8396,1.74,5.9061074,-114.80799,-659.92664,88.19165,-9.8202,9.0996199,-5.9850302,142.7645,50.113907,0.53105909,44.897816,0.00017754352,-5.7761469,0.87272978,46.499367,64.161209,0.38049313,44.366756,5.5660281,-114.94019,-656.53607,70.054031,-9.5713301,9.0811396,-5.85955,0.81824994,2316.7068,3.2359717,5.2638841,-104.6357,-643.64996,67.983719,-9.7431498,9.0516195,-6.0070701,422.82083,244.25464,178.56619,372.34711,50.473717,247.42996,180.88754,65.688454,66.542404,0.57767886,0.42232117,0.8806262,0.11937377,0.58518863,0.42781135,232.32719,1.01044,5.0241306e-06,3.2440195,1.5753404,0.0072713308,218.95312
mol3628,[S+2]1([O-])([O-])Cc2cccc3cccc(C1)c32,239,6,0.33333334,0.5,4,2.4185035,7.5539055,312,25,10,25,37.857574,1.514303,10,0,0,11,27,0,0,0,16,0,8.9195566,6.878315,6.6771913,3.9451406,0,218.276,15,0,0,12,0,0,0,0,2,0,1,17,10.466255,7.9662552,7.1565967,5.4494896,0,0.61261392,5.0874629,86,1.8607286,1.4533353,-1.4533353,0.1337005,0.32900926,2.2085397,30.009396,17.061544,21.35475,0,0,0,26.718348,49.019615,0,6.5127993,0,0,32.016521,0.82684553,0.61799002,0.17315447,0.17315447,0.38201001,0,152.88499,114.26729,32.016521,32.016521,70.634232,0,1.451,-1.455,1.451,-1.455,0.13370089,0.32852232,0.82684553,0.61799002,0.17315447,0.17315447,0.38201001,0,152.88499,114.26729,32.016521,32.016521,70.634232,0,0.13370089,0.32852232,10.173011,3.5,1.7439446,8.5612736,2.9063432,1.4323598,1.6587999,32.291931,17.40807,6.010191,2,0,0,0,12,32.016521,0,0,0,139.25424,6.5127993,0,2.8010001,0,48.171688,6.8792672,0,6.37115,0,0,111.00504,0,34.467129,6.0685802,48.171688,0,0,6.37115,5.1459289,140.32623,0,6.8792672,34.139999,0.79390478,184.90152,274.93976,2.276,4.4932885,-108.75552,-629.7984,-16.615141,-8.9818497,8.9818497,-0.76963001,32.744671,3.5066719,-9.883894,22.316355,0.033613935,-23.039268,0.051685881,4.3270593,0.29506162,2.5092869,32.200249,7.5261045,-110.23076,-622.45972,101.3295,-9.2749395,9.2749395,-1.49628,2.1667967,1460.2106,2.5864539,5.2011204,-101.81626,-610.02081,-17.33712,-9.0795202,9.0795202,-0.90653002,379.53833,201.15776,178.38057,309.30664,70.231697,291.87991,259.54373,22.777184,32.33617,0.53000641,0.46999356,0.81495494,0.18504506,0.76903933,0.68384063,210.85223,1.1126773,0.069552712,2.1203816,1.9629489,0.559205,196.17188
mol3632,[I-].O=C(C[nH0+]1ccccc1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C,239.5,15,1,0,0,3.5451512,9.4102936,2180,57,6,66,88.60128,1.3424436,36,6,0.086956523,6,69,2,6,0.086956523,61,0,20.552952,16.714813,11.760276,10.465327,0,521.48297,30,0,0,26,0,0,1,1,2,0,0,33,20.225405,17.648054,13.915487,11.536042,0,0.37824166,6.044394,168,1.0142102e-07,2.5994766,-2.5994766,0.080704346,0.38469285,135.40985,26.231859,17.061544,33.491833,31.975018,0,0,69.610504,64.213699,0,0,0,13.566921,65.855591,0.75646383,0.46619782,0.1736327,0.24353614,0.53380215,0.069903456,346.01929,213.24672,79.422516,111.39753,244.17009,31.975018,2.6029999,-2.6010001,2.6029999,-2.6010001,0.080676146,0.38446751,0.75646383,0.46619782,0.1736327,0.24353614,0.53380215,0.069903456,346.01929,213.24672,79.422516,111.39753,244.17009,31.975018,0.080676146,0.38446751,23.168043,8.7412529,3.8655953,22.41514,8.4472675,3.7324886,6.3115559,77.81855,42.293453,13.292727,2,1,1,1,25,13.566921,58.088055,0,0,328.91858,8.458519,13.566921,1.7535,97.155403,5.6876111,30.330866,0,17.643185,3.185575,0,105.00145,150.94725,85.091606,11.30488,95.632393,25.385227,17.643185,9.6542244,0,274.38828,5.6876111,66.652031,41.18,0.83018595,457.41681,628.15204,5.8429999,2.1966124,-217.69897,-2012.3253,-49.346809,-8.0652399,8.0652399,0.099849999,108.16516,21.664492,-0.42957917,61.954536,0.094272174,-51.727306,0.93273354,11.335468,7.8795109,12.183656,62.384117,1.9017731,-217.93771,-1975.1156,-1.26714,-8.3377104,8.3377104,0.02761,4.5792112,12403.764,4.8770437,13.387968,-202.70952,-1962.6255,-50.623219,-5.5691099,5.5691099,-2.4929299,702.73175,497.92795,204.80383,556.48553,146.24622,1296.1064,532.69476,293.12411,763.41168,0.70856047,0.29143953,0.79188901,0.208111,1.8443829,0.75803429,493.6882,1.1434855,0.10720357,4.179244,1.7511171,1.3683664,456.04688
mol3633,O=[N+]([O-])c1ccc(cc1)C1=NN(c2ccccc2)C(=O)C1=NNc1ccccc1,239.5,13,0.46153846,0.85714287,7,3.5092399,9.4447222,2289,45,18,44,73.008438,1.6592827,15,5,0.10638298,18,47,4,6,0.12765957,25,0,15.096503,11.582904,8.7536478,6.3927345,0,385.383,29,0,0,21,0,0,0,5,3,0,0,32,20.216969,13.940947,14.13103,9.2659864,0,0.38828552,6,152,1.4080775,2.1168017,-2.1168017,0.14207475,0.12442732,33.4179,70.442986,6.6995511,15.318564,0,6.6995511,12.949531,73.529427,73.529427,0,22.717434,0,47.497971,0,0.81492114,0.59887779,0.13091969,0.18507889,0.40112224,0.054159194,295.65527,217.27425,47.497971,67.147049,145.52809,19.649082,2.1199999,-2.115,2.1199999,-2.115,0.14198112,0.12434988,0.81492114,0.59887779,0.13091969,0.18507889,0.40112224,0.054159194,295.65527,217.27425,47.497971,67.147049,145.52809,19.649082,0.14198112,0.12434988,22.203125,10.543388,5.4375181,14.803585,6.9185343,3.526248,3.5316935,54.867893,21.252106,10.670098,3,0,0,1,16,32.409,0,0,9.4210396,227.5555,80.378334,0,3.8138001,3.0017917,35.746124,23.862217,50.935009,3.185575,33.326015,0,247.00458,0,8.2702427,11.10611,30.947832,33.326015,53.936798,3.185575,26.158472,247.00458,10.772279,0,102.88,0.77892959,362.80234,494.75974,4.7919998,5.9829793,-211.74844,-1530.5259,164.29913,-8.7797203,8.7797203,-1.65054,108.41305,31.579712,0.87930518,66.409409,0.002175174,-4.8400574,1.385473,5.2020259,1.5710585,3.8342547,65.530098,5.4444065,-212.11731,-1523.1475,132.51497,-8.9911003,8.9911003,-1.2943,1.065208,8118.9956,4.5899177,6.4321389,-190.99306,-1495.4691,123.70328,-8.7655697,8.7655697,-1.77783,641.36316,328.14224,313.22095,526.72504,114.63814,695.66156,662.46228,14.921298,33.199257,0.5116325,0.4883675,0.8212586,0.17874138,1.0846609,1.0328972,384.73105,1.0512087,0.00025954354,3.7295151,3.1838939,0.06008381,366.60938
mol3634,S1CN(C[nH0]2c1[nH0][nH0]c2c1cccc([N+](=O)[O-])c1)c1ccccc1C,239.5,12,0.5,1,6,3.3654659,8.997859,1488,41,17,40,71.177254,1.7794313,15,4,0.093023255,17,43,1,4,0.093023255,25,0,14.310325,10.033015,8.7325878,4.3987174,0,353.40601,25,0,0,17,0,0,0,5,2,0,1,28,17.38854,11.53517,12.13103,6.1935067,0,0.43513325,5.8073549,136,1.4161966,1.7685691,-1.7685691,0.15368408,0.16288319,46.214058,88.064392,0,24.357187,0,6.6995511,0,33.211121,81.035141,18.842079,0,0,33.931049,0,0.87774926,0.50253373,0.10209292,0.12225076,0.49746627,0.020157842,291.72397,167.01938,33.931049,40.6306,165.33519,6.6995511,1.77,-1.766,1.77,-1.766,0.15367232,0.16308041,0.87774926,0.50253373,0.10209292,0.12225076,0.49746627,0.020157842,291.72397,167.01938,33.931049,40.6306,165.33519,6.6995511,0.15367232,0.16308041,18.367348,7.9349999,3.8399999,13.877055,5.9198718,2.8377478,3.2860155,49.925896,25.214106,9.5900373,2,0,0,0,15,18.842079,0,0,0,231.14822,71.68734,0,3.7274201,3.1243138,42.310722,0,67.739746,3.185575,0.69307917,0,146.65897,0,89.069801,9.6700401,7.0856161,35.225109,54.752399,3.185575,11.02699,159.15622,16.804737,65.545555,79.769997,0.80616355,332.35458,438.38004,4.5869999,10.185245,-184.13052,-1314.5155,162.23103,-8.67346,8.67346,-1.27271,81.609467,13.402918,-3.777956,42.721256,0.46226493,-6.0645027,0.76631337,4.3766704,0.29761565,19.880041,46.49921,10.393385,-185.98518,-1311.682,119.11772,-9.3383102,9.3383102,-1.44653,1.5273445,5717.0581,4.0220675,10.952866,-165.85545,-1279.4406,112.98928,-9.0862703,9.0862703,-1.3705601,571.53595,291.13834,280.39758,485.2258,86.31012,515.31488,495.18216,10.740749,20.132717,0.50939637,0.4906036,0.84898567,0.15101433,0.90163159,0.86640596,346.57388,1.1412848,0.15137576,3.4511132,1.8261625,1.342726,309.65625
mol3638,Cl.O=C1N(N=C(C)C1CC1C(=O)N(N=C1C)c1ccccc1)c1ccccc1,239.5,14,1,0,0,3.5060217,9.2133951,1878,44,12,49,80.643448,1.6457847,21,6,0.11764706,12,51,4,6,0.11764706,35,0,16.465406,12.63531,8.9424534,6.7925644,1,396.87799,28,0,0,21,1,0,0,4,2,0,0,30,18.965891,14.396976,13.058551,8.9375238,0,0.38983503,5.9068904,146,1.0477378e-07,2.0043612,-2.0043612,0.12800367,0.13477811,56.052963,56.052963,7.9733639,0,0,25.899061,0,95.216286,73.529427,36.07946,18.842079,0,27.133842,0,0.86634159,0.63209194,0.068385199,0.13365839,0.36790806,0.065273196,343.74652,250.80109,27.133842,53.032902,145.97835,25.899061,2.0090001,-2.0050001,2.0090001,-2.0050001,0.12792434,0.13466334,0.86634159,0.63209194,0.068385199,0.13365839,0.36790806,0.065273196,343.74652,250.80109,27.133842,53.032902,145.97835,25.899061,0.12792434,0.13466334,22.68,9.8712816,4.6944447,17.412861,7.4995189,3.5398946,4.6638598,59.146652,29.253347,11.108965,4,0,0,0,16,45.975922,0,0,0,278.29611,52.697266,0,4.2563,6.0035834,16.031063,47.724434,0,8.8215923,33.326015,0,176.43184,18.868406,124.66702,11.2636,47.724434,33.326015,14.825175,0,5.513495,195.30025,16.031063,119.15352,65.339996,0.76314414,396.77945,520.0564,4.2199998,3.6738675,-208.85619,-1519.4595,74.294853,-8.7109003,8.7109003,-0.14092,83.779671,25.495773,-3.3750863,41.100189,0.061903056,-1.5854005,0.02036183,7.732583,4.4455352,9.3688593,44.475273,3.2586319,-208.46826,-1500.8663,31.04706,-8.8492804,8.8492804,-0.20252,0.52040446,52761.898,11.530064,3.2886889,-189.1682,-1485.8783,33.568741,-8.7803602,8.7803602,-0.37830001,748.53906,372.7894,375.74969,687.96246,60.576626,748.9339,753.37811,2.9603047,4.4442534,0.49802262,0.50197738,0.91907352,0.08092647,1.0005274,1.0064647,424.71857,1.1080657,0.033293456,7.705801,3.752316,1.4060385,358.17188
mol3639,O=C1NC(C)=C(C(=O)OC)C(N1)c1ccc2OCOc2c1,239.8,9,0.44444445,0.80000001,5,2.987323,8.5201092,865,34,6,35,59.309326,1.6945522,14,5,0.13513513,6,37,3,5,0.13513513,28,0,11.55775,8.5165081,6.3602786,3.3153841,0,290.27499,21,0,0,14,0,0,0,2,5,0,0,23,14.982763,9.4472294,10.096556,4.3770099,0,0.48250595,5.523562,112,1.7365216,2.2378528,-2.2378528,0.14344072,0.14612067,44.493366,43.742973,16.917038,38.439301,0,14.708499,17.440542,45.466026,12.254904,0,0,13.566921,13.566921,7.7850504,0.75010228,0.34517956,0.13010915,0.24989772,0.65482044,0.11978857,201.31361,92.639824,34.918892,67.067932,175.74171,32.14904,2.2379999,-2.2390001,2.2379999,-2.2390001,0.14343163,0.14604734,0.75010228,0.34517956,0.13010915,0.24989772,0.65482044,0.11978857,201.31361,92.639824,34.918892,67.067932,175.74171,32.14904,0.14343163,0.14604734,15.879017,6.6299357,3.2,12.336587,5.0809422,2.4266896,2.9848325,40.185101,24.288898,7.3170581,2,0,0,2,9,27.133842,0,0,11.365152,151.91745,63.276901,0,1.3117,58.021278,12.57542,34.862103,22.984112,3.185575,41.326191,0,52.929554,3.9819686,67.675087,7.1800399,58.724319,21.999775,36.0215,23.596722,0,52.929554,35.559532,68.709885,85.889999,0.81189996,268.38153,357.52557,1.0880001,3.1658075,-173.46164,-1122.2698,-132.58733,-9.0724802,9.0724802,-0.22075,48.956249,11.755097,-5.4799924,27.10688,0.14045814,-7.4853778,0.3045353,3.1614008,0.80654645,6.4878788,32.586872,3.0682895,-174.01212,-1116.4076,-151.3152,-9.0522499,9.0522499,-0.37088001,0.47645155,3202.6226,3.3216057,3.1984639,-159.00417,-1099.5757,-148.26031,-9.1701498,9.1701498,-0.32754999,492.71661,342.83752,149.87909,377.30219,115.41443,767.27039,335.57928,192.95844,431.6911,0.69581074,0.30418923,0.76575899,0.23424099,1.5572245,0.68107969,289.97556,1.1187955,0.13830796,2.9059632,1.8881093,1.0807213,259.45312
mol3640,O=C1c2ccc(C)cc2C(=O)c2ccc(C)cc12,240,9,0.44444445,0.80000001,5,2.7640269,8.072238,535,33,12,30,38.187168,1.2729056,12,2,0.0625,12,32,2,2,0.0625,18,0,10.280599,9.4641018,5.884316,5.4760675,0,236.26999,18,0,0,16,0,0,0,0,2,0,0,20,12.861443,10.861443,8.575387,7.4206867,0,0.53921634,5.321928,100,1.8321105,1.0629164,-1.0629164,0.18299712,0.26964608,34.426476,25.592316,0,16.917038,0,0,0,90.932053,24.509808,0,0,0,27.133842,0,0.87638992,0.64951348,0.1236101,0.1236101,0.35048652,0,192.37769,142.5757,27.133842,27.133842,76.935829,0,1.064,-1.064,1.064,-1.064,0.18327068,0.26973686,0.87638992,0.64951348,0.1236101,0.1236101,0.35048652,0,192.37769,142.5757,27.133842,27.133842,76.935829,0,0.18327068,0.26973686,13.005,4.8355556,2.1768708,8.7209339,3.1583741,1.3942435,1.5302206,37.765514,15.034484,7.0171409,2,0,0,0,14,27.133842,0,0,0,166.9191,16.917038,0,3.07884,0,11.375222,0,0,66.837883,0,0,105.85911,0,66.652031,6.9222999,47.724434,0,0,19.113449,0,105.85911,11.375222,66.652031,34.139999,0.71592176,219.51154,330.02209,3.6340001,0.019723084,-123.7517,-757.90717,-21.60606,-9.8064098,9.8064098,-1.33043,53.417915,4.9732828,-0.58717179,44.470863,6.7636422e-05,-1.6073153,1.3288118,2.8261504,0.19942567,-0.18126224,45.058037,0.11108105,-123.95926,-752.87903,-25.603319,-9.7590904,9.7590904,-1.28692,0.0028179507,2382.5366,3.1755247,0.041701321,-115.67269,-743.70264,-32.19363,-9.8792295,9.8792295,-1.34179,453.95139,249.4335,204.51787,405.43686,48.514507,265.39725,217.60701,44.915638,47.790237,0.54947186,0.45052814,0.8931284,0.1068716,0.58463806,0.47936195,250.46442,0.97569233,0.0082956664,3.5764804,1.5358974,0.32574782,242.15625
mol3641,Oc1[nH0]c2ccc(C)cc2c(C)c1,240,7,0.42857143,0.75,4,2.4423878,7.1126966,226,19,10,24,33.931606,1.4138168,11,3,0.12,11,25,0,3,0.12,14,0,7.7038283,6.809401,4.2362046,3.5653841,0,173.215,13,0,0,11,0,0,0,1,1,0,0,14,9.4222851,7.7151785,6.1647038,4.7708569,0,0.64772749,4.8073549,68,2.0515599,0.88420832,-0.88420832,0.24758312,0.3893522,27.800856,23.761095,0,12.949531,10.324173,0,0,78.677147,12.254904,0,0,5.6825762,0,7.7675405,0.86734414,0.58243185,0.075048991,0.13265583,0.41756815,0.057606842,155.44353,104.38216,13.450116,23.774288,74.835655,10.324173,0.88599998,-0.884,0.88599998,-0.884,0.24717833,0.38914028,0.86734414,0.58243185,0.075048991,0.13265583,0.41756815,0.057606842,155.44353,104.38216,13.450116,23.774288,74.835655,10.324173,0.24717833,0.38914028,9.5510206,3.6300001,1.92,6.7601585,2.4868608,1.279125,1.293198,28.596724,13.345277,5.2647233,2,0,0,1,9,5.6825762,0,0,0,128.6765,19.649082,13.566921,2.55724,25.385227,16.78553,0,0,6.37115,0,0,75.289841,0,71.466629,5.2881799,0,42.170757,0,11.185751,4.7171016,70.572739,0,66.652031,33.119999,0.69510609,179.21782,249.19217,2.8729999,3.8227668,-90.489304,-486.80569,-1.08323,-8.8132601,8.8132601,-0.51599002,35.991676,2.6040299,-1.4766403,29.777084,0.00039677919,-3.2041495,0.34113553,3.4611368,0.15929262,-0.1921052,31.253725,3.2845793,-90.696228,-485.39844,-17.29812,-8.7945404,8.7945404,-0.64903003,0.63367975,1182.2878,2.6125755,3.5906732,-83.642319,-475.95282,-16.17638,-8.8624201,8.8624201,-0.63617003,375.3136,222.03955,153.27403,310.60669,64.706909,196.72705,135.49425,68.765526,61.232803,0.59161079,0.40838924,0.82759243,0.17240758,0.52416712,0.36101609,201.69792,0.92892241,0.020223456,2.5639484,1.7030189,0.36461705,186.46875
mol3642,Cl.O=C1NC2C(N1)C1(C)CCC2C1(C)C,240,6,1,0,0,2.2612796,7.3557191,244,26,0,34,52.209366,1.5355695,19,3,0.085714288,0,35,1,3,0.085714288,34,0,10.279258,7.6462646,5.537293,4.2558188,0,230.739,15,0,0,11,1,0,0,2,1,0,0,16,10.137828,7.7236147,6.4661622,4.2558188,0,0.59002918,5,88,3.9736431e-08,1.3662708,-1.3662708,0.23183899,0.24390046,59.715405,14.822693,7.9733639,17.238026,0,0,17.440542,17.402626,56.243034,36.07946,0,13.566921,0,0.27378201,0.8700707,0.51324117,0.057488542,0.12992932,0.4867588,0.072440781,209.47461,123.56582,13.840703,31.281246,117.19003,17.440542,1.37,-1.365,1.37,-1.365,0.23138686,0.24395604,0.8700707,0.51324117,0.057488542,0.12992932,0.4867588,0.072440781,209.47461,123.56582,13.840703,31.281246,117.19003,17.440542,0.23138686,0.24395604,11.484375,3.0178571,1.090319,11.863564,3.125078,1.1312876,2.4716372,37.211067,23.468933,6.1274943,1,0,0,2,11,13.566921,0,0,11.365152,176.61867,17.440542,0,2.2945001,36.0215,4.8299561,7.9639373,0,4.4107962,0,0,0,37.736813,176.34175,6.0820398,23.862217,0,40.432297,7.9639373,0,37.736813,4.8299561,152.47954,41.130001,0.76055884,240.75586,303.38086,2.523,5.7809525,-120.52295,-741.96698,-59.002838,-9.88451,9.88451,0.57260001,314.95651,196.16513,-5.4862204,61.650558,0.23752841,-2.8133419,0.56626171,44.4245,3.6712883,12.355627,67.048157,4.8424582,-119.8776,-729.13892,34.927391,-6.9575601,6.9575601,-2.60201,0.6835534,2338.5754,3.1835756,7.0638638,-109.84671,-726.7489,-75.504013,-9.8130302,9.8130302,0.27462,444.15216,262.08865,182.06351,417.64603,26.50614,359.06146,248.51669,80.025154,110.54478,0.59008753,0.40991247,0.94032192,0.059678059,0.80841994,0.5595305,249.65102,1.0661538,0.19573498,2.3825281,1.5301419,1.0540768,216.42188
mol3644,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccccc1O,240,12,0.5,1,6,3.3011227,9.2457895,1713,49,12,42,68.680527,1.6352506,15,5,0.11111111,12,45,5,6,0.13333334,28,0,14.301503,11.196153,8.1791534,5.7320509,0,361.35699,27,0,0,20,0,0,0,3,4,0,0,30,19.129028,13.137464,12.986071,8.1161566,0,0.41024774,5.9068904,148,1.5284797,2.4224298,-2.4224298,0.11310343,0.14829937,40.451927,66.422142,6.6995511,8.6190128,20.648346,25.899061,0,36.764713,73.529427,0,9.4210396,3.8753545,27.133842,15.535081,0.72211397,0.49629763,0.13893835,0.27788603,0.5037024,0.1389477,241.90781,166.25945,46.544277,93.091682,168.74004,46.547409,2.4200001,-2.421,2.4200001,-2.421,0.11322314,0.14828584,0.72211397,0.49629763,0.13893835,0.27788603,0.5037024,0.1389477,241.90781,166.25945,46.544277,93.091682,168.74004,46.547409,0.11322314,0.14828584,20.280001,8.3935947,3.7732427,13.836246,5.6348677,2.5027485,2.8876081,51.709896,20.954105,9.7814713,5,0,0,3,14,36.554882,0,0,9.4210396,185.01007,56.215202,27.133842,2.2070999,46.39777,13.274315,47.724434,25.385227,6.37115,55.931343,0,146.3889,17.643185,8.0001755,10.10623,47.724434,42.048233,46.39777,17.985727,8.0001755,141.14548,30.9175,32.897186,102.23,0.78230429,334.99948,461.9136,2.799,7.0496564,-202.33525,-1484.4603,0.97930998,-8.77036,8.77036,-0.89792001,100.30012,26.964762,-0.58513361,52.621799,0.060873929,-9.0625162,0.41213563,4.7408724,0.56330919,15.499674,53.206936,7.2103405,-202.80693,-1471.8154,-44.76268,-8.8649998,8.8649998,-0.89951003,0.87359858,5358.269,3.8507385,7.0989118,-184.71097,-1452.8228,-34.81155,-8.7048302,8.7048302,-0.95393002,587.22571,352.33801,234.88766,438.95636,148.26932,852.65802,568.66302,117.45036,283.995,0.60000443,0.39999554,0.74750882,0.25249118,1.4520108,0.96838921,353.45242,1.1196731,0.20040719,3.6512802,1.6815662,1.6345636,322.73438
mol3648,S=C1SCC(=O)N1c1ccccc1,240,6,0.5,1,3,2.4645982,7.1089563,233,17,6,20,36.257751,1.8128877,7,1,0.047619049,6,21,2,1,0.047619049,13,0,8.3988094,5.0938582,5.2299519,2.2642369,0,209.293,13,0,0,9,0,0,0,1,1,0,2,14,9.2591486,5.9746914,6.2876935,3.2247448,0,0.64772749,4.8073549,66,1.9846071,0.92326456,-0.92326456,0.26225653,0.30875158,25.881998,32.004307,31.384512,0,12.949531,0,0,24.509808,36.764713,19.760618,0,0,13.566921,0,0.86527729,0.48064679,0.068929762,0.13472272,0.51935321,0.06579297,170.30595,94.602058,13.566921,26.516451,102.22034,12.949531,0.92400002,-0.92400002,0.92400002,-0.92400002,0.26190478,0.30844155,0.86527729,0.48064679,0.068929762,0.13472272,0.51935321,0.06579297,170.30595,94.602058,13.566921,26.516451,102.22034,12.949531,0.26190478,0.30844155,9.5510206,4.0221605,1.92,8.7376966,3.6503038,1.7307209,2.4534805,28.209551,14.010449,5.7223034,2,0,0,0,7,44.951431,0,0,0,116.58765,30.300756,0,1.5953,3.1243138,5.2587838,23.862217,17.233564,0,0,0,88.215919,0,80.16832,5.8986001,23.862217,0,3.1243138,0,2.7567475,88.215919,22.492348,77.411568,52.400002,0.85677677,196.8224,244.2795,1.671,1.5439255,-93.814133,-488.77356,32.936951,-9.0408602,9.0408602,-1.2072099,42.896233,4.4752669,-1.3723722,22.032347,0.11148836,-1.7027445,0.63550711,2.6060903,0.12652636,13.035534,23.404718,1.4420201,-96.932495,-492.22067,16.997141,-9.3832598,9.3832598,-0.98515999,0.4042367,1458.2891,2.6396384,2.621366,-86.754219,-471.84384,36.694901,-9.2315302,9.2315302,-1.80181,380.38074,224.25645,156.12428,344.39349,35.987221,207.21295,144.25883,68.132172,62.954124,0.58955789,0.41044214,0.90539157,0.094608419,0.54475147,0.37924853,204.32239,1.1783894,0.059535239,2.4986775,1.392736,0.60967344,177.60938
mol3651,O=C1Nc2cc(ccc2CC1)CCC(=O)O,240,9,0.44444445,0.80000001,5,3.0016077,7.6703572,466,21,6,29,45.001293,1.5517688,13,4,0.13333334,6,30,2,4,0.13333334,22,0,8.8241882,7.0604777,5.2841024,4.1522474,0,219.23999,16,0,0,12,0,0,0,1,3,0,0,17,11.543606,7.8364987,7.6478672,5.0993195,0,0.56510133,5.0874629,80,1.7980793,1.4489169,-1.4489169,0.17937601,0.22862588,58.225266,12.796158,0,8.6190128,23.273705,14.708499,0,34.074608,24.509808,0,0,0,27.133842,7.9044313,0.65433329,0.44319412,0.16586532,0.34566671,0.55680585,0.17980139,138.22485,93.622688,35.038273,73.020477,117.62264,37.982204,1.449,-1.449,1.449,-1.449,0.17943409,0.2284334,0.65433329,0.44319412,0.16586532,0.34566671,0.55680585,0.17980139,138.22485,93.622688,35.038273,73.020477,117.62264,37.982204,0.17943409,0.2284334,12.456747,5.5576558,3.495199,9.3843403,4.1005316,2.5386178,2.4050488,33.294308,16.787691,5.9864283,3,0,0,3,9,13.566921,0,0,5.6825762,115.07654,34.357582,27.133842,1.5884399,0,31.014997,47.724434,25.385227,6.37115,37.736813,0,52.929554,37.736813,2.7567475,5.9349499,47.724434,0,25.385227,6.37115,20.767498,128.40317,13.004248,0,66.400002,0.75936234,211.24533,288.71591,0.95499998,4.0259013,-125.09458,-694.03546,-119.05028,-9.0438004,9.0438004,-0.18324,26.350056,3.5820687,-4.7194948,23.054953,0.24216966,-5.5544705,0.10803892,1.954445,0.57126427,-2.59162,27.774448,3.9463615,-125.44889,-689.0495,-115.80944,-9.0513096,9.0513096,-0.42397001,0.71304107,2658.5713,3.4822845,3.848073,-115.63768,-679.33783,-123.9865,-8.9418697,8.9418697,-0.27989,427.36542,274.10675,153.25867,270.88931,156.47612,397.18069,222.07181,120.8481,175.1089,0.64138734,0.35861269,0.63385874,0.36614126,0.92937022,0.51962978,237.39868,1.0498586,0.081871241,3.066148,1.3922033,0.87732154,208.82812
mol3652,O=C1N(C(=O)c2ccccc21)c1[nH0][nH]c2ccccc21,240,9,0.44444445,0.80000001,5,2.920022,8.3711786,729,35,15,29,46.993877,1.6204785,9,1,0.03125,16,32,2,1,0.03125,14,0,10.329726,8.1188021,6.1809826,4.4047008,0,263.25598,20,0,0,15,0,0,0,3,2,0,0,23,13.68987,9.6983061,9.7708569,6.2996597,0,0.51481563,5.523562,114,1.560933,1.6118507,-1.6118507,0.1660201,0.1705866,2.2085397,45.239719,0,19.809576,0,25.899061,0,49.019615,49.019615,0,9.4210396,0,31.009195,0,0.75431007,0.5978139,0.13387594,0.2456899,0.40218607,0.11181396,174.71811,138.46947,31.009195,56.908257,93.156898,25.899061,1.614,-1.613,1.614,-1.613,0.16604708,0.17048977,0.75431007,0.5978139,0.13387594,0.2456899,0.40218607,0.11181396,174.71811,138.46947,31.009195,56.908257,93.156898,25.899061,0.16604708,0.17048977,13.648394,5.3252597,2.1176472,8.7991657,3.3453271,1.3051612,1.4718044,37.305138,14.394863,7.3282557,3,0,0,1,11,36.554882,0,0,9.4210396,133.09358,43.789177,0,2.3635001,3.1243138,27.180574,16.663008,0,54.095581,0,0,145.86258,0,2.3279202,7.3675699,47.724434,16.663008,19.787321,6.37115,7.0450215,141.14548,10.517568,0,66.059998,0.78695059,231.62636,334.5267,3.158,2.437943,-143.19078,-887.14246,81.090424,-8.5074596,8.5074596,-1.12349,55.364796,20.23028,-2.2761774,31.688114,0.0030493201,-3.7895739,0.24675305,3.1671572,0.68661052,0.029443273,33.964291,2.9137776,-143.46382,-885.58209,25.222481,-8.7646799,8.7646799,-1.13439,0.42673019,2922.6416,3.3319514,2.4559457,-129.55186,-864.50269,33.327541,-8.5422897,8.5422897,-1.21251,458.34689,249.77501,208.57188,383.04742,75.299469,403.13687,336.42645,41.203121,66.710411,0.5449475,0.45505247,0.83571512,0.16428488,0.87954533,0.73399961,257.5163,1.0740348,6.0403705e-05,3.5583713,1.6314824,0.027655598,245.10938
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mol3669,O=C1Nc2cc3NC(=O)C(Cc3cc2CC1C(=O)OCC)C(=O)OCC,242,14,0.5,1,7,3.478267,9.1009607,1697,45,6,46,75.076866,1.6321057,20,8,0.16666667,6,48,4,8,0.16666667,38,0,14.587318,11.137828,8.5493135,5.7472181,1,360.366,26,0,0,18,0,0,0,2,6,0,0,28,18.84457,12.016144,12.439091,6.6802001,0,0.41210872,5.8073549,136,1.6426982,2.5553403,-2.5553403,0.10750213,0.1272539,56.052963,64.025673,0,17.238026,25.899061,29.416998,0,71.569962,12.254904,0,0,0,54.267685,5.2812943,0.65814644,0.42669952,0.17722563,0.34185356,0.57330048,0.16462791,221.14153,143.37384,59.548977,114.86504,192.63272,55.316059,2.5539999,-2.553,2.5539999,-2.553,0.10767423,0.12730122,0.65814644,0.42669952,0.17722563,0.34185356,0.57330048,0.16462791,221.14153,143.37384,59.548977,114.86504,192.63272,55.316059,0.10767423,0.12730122,20.727041,9,4.54321,16.235571,6.9762168,3.4952626,4.3562641,52.027859,30.848141,9.2429218,4,0,0,2,12,54.267685,0,0,11.365152,175.00198,73.722672,0,1.03434,0,62.029995,117.44864,41.852516,15.192742,37.736813,0,35.286369,0,72.165527,9.13554,117.44864,0,8.8215923,6.37115,41.534996,73.023178,67.861015,66.652031,110.8,0.79579061,336.00656,452.84024,0.23199999,1.6183492,-213.25375,-1501.2584,-227.48209,-8.9954205,8.9954205,-0.51694,49.978497,10.892256,-7.8516793,33.504784,0.58975494,-9.4727755,0.43739107,2.8686705,0.74244833,1.6856408,41.356464,1.444917,-213.91534,-1486.3279,-222.92125,-9.0867205,9.0867205,-0.65793997,0.60563123,7740.6553,4.6346502,1.5872568,-196.3914,-1472.9612,-233.95309,-8.9142199,8.9142199,-0.60495001,609.58014,399.83762,209.74249,451.57224,158.0079,1021.1853,535.4726,190.09514,485.71271,0.65592301,0.34407699,0.74079221,0.25920776,1.6752274,0.87842858,365.28018,1.1036187,0.046079542,4.60637,1.7270952,0.98881006,326.53125
mol3670,O=C1Nc2c(C)cccc2C(O)=C1C=C1C(=O)NN=C1C,242,9,0.44444445,0.80000001,5,3.041081,8.5064583,875,36,6,34,56.754887,1.6692613,13,4,0.11111111,6,36,5,5,0.1388889,25,0,11.520325,8.8094015,6.4004359,4.5713673,0,283.28699,21,0,0,15,0,0,0,3,3,0,0,23,15.1459,10.02458,9.9860706,6.121027,0,0.48250595,5.523562,114,1.7144499,1.9149778,-1.9149778,0.14288823,0.18716362,27.800856,43.336246,0,17.238026,10.324173,25.899061,0,51.958797,36.764713,0,9.4210396,3.8753545,27.133842,7.9044313,0.71284163,0.52380949,0.14872025,0.28715837,0.47619051,0.13843811,186.51968,137.05818,38.913628,75.136864,124.59836,36.223236,1.914,-1.914,1.914,-1.914,0.14315569,0.18704285,0.71284163,0.52380949,0.14872025,0.28715837,0.47619051,0.13843811,186.51968,137.05818,38.913628,75.136864,124.59836,36.223236,0.14315569,0.18704285,15.879017,6.2456746,2.933454,10.94616,4.217732,1.9497304,2.1984749,40.774307,17.447691,7.5938077,4,0,0,3,10,36.554882,0,0,15.103616,130.88504,47.756683,13.566921,1.64832,17.888229,31.285065,47.724434,25.385227,6.37115,23.034157,0,75.816162,0,69.408775,7.8692198,47.724434,16.663008,43.273457,12.7423,26.010927,70.572739,13.274315,66.652031,90.790001,0.78422683,261.65652,361.23093,1.546,8.4382811,-159.54391,-1035.7466,-6.7085099,-8.9112797,8.9112797,-1.19464,71.450745,25.779774,-2.5357659,31.169851,0.042694282,-9.5318413,0.054159179,3.2101648,0.48689672,11.194103,33.705616,8.0704794,-159.94711,-1028.7163,-43.93417,-9.0138998,9.0138998,-1.2591799,0.97671509,3367.8137,3.447948,8.204072,-145.00365,-1012.0472,-37.222809,-8.8398895,8.8398895,-1.26455,484.45068,279.67712,204.77354,350.99142,133.45923,535.30206,391.93655,74.903595,143.36548,0.57730776,0.42269224,0.72451431,0.27548569,1.104967,0.80903292,285.91644,1.091862,0.0971542,3.2721872,1.5624962,1.0199267,259.45312
mol3673,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1cccc(c1)C(=O)O)C,242.5,13,0.46153846,0.85714287,7,3.4762168,9.5451155,2362,53,18,48,72.980453,1.520426,18,7,0.13725491,18,51,4,8,0.15686275,29,0,16.110905,13.505553,9.282897,7.309401,0,398.418,30,0,0,24,0,0,0,2,4,0,0,33,21.250347,15.965891,14.469234,10.343337,0,0.37824166,6.044394,160,1.492015,2.3932779,-2.3932779,0.12171657,0.14973412,17.213238,92.915283,0,0,20.648346,27.65803,0,92.2771,85.784325,0,0,0,32.816418,15.535081,0.74884129,0.58831805,0.12563796,0.25115868,0.41168192,0.12552072,288.18994,226.41293,48.351498,96.657875,158.43489,48.306377,2.395,-2.3940001,2.395,-2.3940001,0.12150313,0.14954051,0.74884129,0.58831805,0.12563796,0.25115868,0.41168192,0.12552072,288.18994,226.41293,48.351498,96.657875,158.43489,48.306377,0.12150313,0.14954051,23.168043,10.29244,5.0101776,15.512913,6.7877164,3.2686787,3.5099084,59.650272,24.893726,11.308163,5,0,0,3,17,19.249496,0,0,0,241.54449,62.914753,40.700764,5.1248002,3.1243138,15.760995,23.862217,50.770454,30.233366,19.971104,0,234.60483,0,41.596256,11.57491,47.724434,16.78553,53.894768,9.5567245,13.513671,229.36139,15.760995,33.326015,90.199997,0.748411,384.84781,532.35187,4.2379999,10.137785,-217.41573,-1666.9092,-26.797251,-9.0104904,9.0104904,-1.0209,127.13032,12.138773,-1.2816031,70.036186,0.33219656,-6.4686131,2.2328355,6.5816545,0.70551598,35.808674,71.317787,9.5930681,-217.85507,-1655.6555,-52.763641,-9.0204601,9.0204601,-1.0014499,1.0992864,8246.7344,4.5495825,9.4869022,-200.2836,-1633.6838,-59.478901,-8.9322395,8.9322395,-1.0337,655.84607,360.6524,295.1937,495.44745,160.39862,863.76245,706.69366,65.45871,157.0688,0.54990405,0.45009598,0.75543255,0.24456748,1.3170202,1.0775298,406.83099,1.0587424,0.061390698,4.1175637,2.3218386,1.0202148,376.3125
mol3675,Clc1cccc(c1Cl)C1NC(=O)NC(C)=C1C(=O)OCC,243,9,0.44444445,0.80000001,5,2.9288135,8.5362692,854,35,6,35,64.164078,1.8332595,14,6,0.16666667,6,36,3,6,0.16666667,27,0,13.00904,8.5165081,7.1020899,4.0284739,0,329.18298,21,0,0,14,2,0,0,2,3,0,0,22,15.568549,9.4472294,9.9515963,5.1009536,0,0.46827638,5.4594316,106,2.1887748,1.842941,-1.842941,0.17417799,0.1774074,32.291866,54.937603,0,17.238026,0,14.708499,17.440542,51.958797,83.673698,0,0,13.566921,13.566921,2.7775381,0.79461104,0.54786754,0.098991722,0.20538899,0.45213246,0.10639726,240.09999,165.54388,29.911381,62.060421,136.61653,32.14904,1.8430001,-1.844,1.8430001,-1.844,0.17417255,0.17733189,0.79461104,0.54786754,0.098991722,0.20538899,0.45213246,0.10639726,240.09999,165.54388,29.911381,62.060421,136.61653,32.14904,0.17417255,0.17733189,17.355371,7.5130072,3.8548484,15.555686,6.6951313,3.4200087,4.9593978,42.941101,21.296898,8.1789236,2,0,0,2,13,27.133842,0,0,11.365152,207.62088,41.352348,0,3.3325,36.0215,12.57542,34.862103,20.926258,3.185575,5.9423227,0,59.930767,3.9819686,168.81154,8.0994396,58.724319,0,36.0215,13.109866,7.0012131,52.929554,33.501678,144.94931,67.43,0.86171138,302.16043,382.01074,2.904,4.3533549,-178.13126,-1149.6057,-89.680481,-9.3877401,9.3877401,-0.34683001,44.265648,8.1799517,-6.1821527,29.477976,0.12881544,-4.6598582,0.54628712,3.4750035,0.98675466,2.4576163,35.66013,4.8673577,-176.84512,-1136.5032,-93.291672,-9.6799402,9.6799402,-0.69729,0.63236058,3674.7256,3.3411331,3.8982053,-161.04309,-1124.7646,-101.30933,-9.1834202,9.1834202,-0.45411,517.84979,271.50421,246.34558,441.47824,76.371552,500.38226,454.26126,25.158632,46.121014,0.52429146,0.47570857,0.85252178,0.14747819,0.96626914,0.87720656,318.94882,1.1611392,0.24182366,2.4615588,2.1927319,1.2104856,283.5
mol3676,Clc1ccc(cc1)C=C1C(=O)NC(=O)NC1=O,243,10,0.5,1,5,3.0133562,7.8625665,534,24,6,24,45.578979,1.8991241,7,1,0.039999999,6,25,4,2,0.079999998,15,0,9.2453899,5.8867512,5.0780368,2.8987174,0,250.64099,17,0,0,11,1,0,0,2,3,0,0,18,12.413849,6.9996357,8.0585508,4.1161566,0,0.54234898,5.1699252,86,1.8613346,1.6659918,-1.6659918,0.19776461,0.16472344,4.5197463,21.326929,2.2085397,17.238026,0,25.899061,17.440542,38.973251,54.091755,0,0,13.566921,27.407623,0,0.62135339,0.60195851,0.18401268,0.37864661,0.39804146,0.19463393,138.35825,134.03955,40.974545,84.314148,88.632843,43.339603,1.663,-1.666,1.663,-1.666,0.19783524,0.16446579,0.62135339,0.60195851,0.18401268,0.37864661,0.39804146,0.19463393,138.35825,134.03955,40.974545,84.314148,88.632843,43.339603,0.19783524,0.16446579,13.432098,5.7600002,3.4844444,10.090631,4.2427969,2.5265267,2.5183823,30.813551,12.266449,6.1914039,3,0,0,2,9,40.700764,0,0,11.365152,117.56125,43.339603,0,1.1157,36.0215,15.347524,47.724434,0,3.185575,3.185575,0,74.073341,17.643185,63.01086,6.14504,71.586647,0,36.0215,6.37115,3.5006065,70.572739,32.990707,39.148643,75.269997,0.88476717,222.67239,283.2847,1.479,1.8104709,-141.05656,-742.86102,-61.190609,-9.7827501,9.7827501,-1.26574,34.906601,9.0832748,-13.079218,14.111591,0.0014998155,-7.9038363,0.46571329,1.4385248,0.60027647,9.8059978,27.190809,1.9901919,-140.51131,-735.18152,-79.203491,-9.9756298,9.9756298,-1.30062,0.20051159,3070.3916,3.5000224,1.9040909,-127.19246,-722.49066,-80.914452,-9.5661297,9.5661297,-1.31423,425.67551,200.10692,225.56859,284.50543,141.17007,332.7778,375.79727,25.46167,43.019463,0.47009262,0.52990735,0.6683622,0.33163777,0.78176403,0.88282567,232.46548,1.2224526,0.11960612,2.921031,1.1963944,1.0102128,205.03125
mol3678,O=[N+]([O-])c1ccc(C=Cc2cccc(c2)C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1,243,18,0.5,1,9,3.9806268,9.8578892,4063,53,18,48,84.667732,1.7639111,14,8,0.16,18,50,6,10,0.2,26,0,17.137745,12.082904,9.4738226,7.1188021,0,462.37399,34,0,0,22,0,0,0,4,8,0,0,36,24.827698,14.518297,16.150774,10.198639,0,0.33644459,6.1699252,172,1.4458524,2.6188078,-2.6188078,0.10868638,0.098643087,24.509808,104.75443,0,0,0,26.798204,0,65.691597,61.274521,0,0,0,135.7242,0,0.61188936,0.627316,0.32411534,0.38811064,0.37268397,0.063995294,256.23035,262.69031,135.7242,162.5224,156.06244,26.798204,2.619,-2.618,2.619,-2.618,0.10882016,0.098548509,0.61188936,0.627316,0.32411534,0.38811064,0.37268397,0.063995294,256.23035,262.69031,135.7242,162.5224,156.06244,26.798204,0.10882016,0.098548509,28.569445,13.5168,8.2580643,19.032738,8.8841372,5.3764014,4.9732194,58.871101,20.328897,11.596895,0,0,0,0,22,0,0,0,0,246.26521,162.5224,0,5.6602001,0,28.342464,0,203.74004,12.7423,0,0,176.43184,70.572739,11.02699,12.37996,28.342464,0,203.74004,12.7423,11.02699,176.43184,70.572739,0,183.28,0.85571074,418.75275,540.33911,6.961,3.3460021,-276.89105,-1932.7394,128.4528,-9.6142797,9.6142797,-2.0947399,106.38659,12.687748,-14.879249,59.498322,0.076270953,-14.855963,2.9783392,6.2464619,0.77815527,24.899445,74.377571,3.6757581,-277.46039,-1913.703,171.35893,-9.8217402,9.8217402,-1.9919,1.1735969,18672.896,6.3549066,3.5374658,-251.80331,-1886.1455,79.823868,-9.9620199,9.9620199,-2.03179,709.53705,298.60437,410.93271,386.96298,322.5741,782.04486,1075.8218,112.32835,293.77701,0.42084393,0.5791561,0.54537386,0.45462614,1.1021903,1.5162306,439.19858,1.1797606,0.0079400698,5.526576,1.9995015,0.492457,391.92188
mol3679,Clc1ccc(OC(=O)c2c(Cl)c(Cl)c(c(Cl)c2Cl)C(=O)Oc2ccc(Cl)cc2)cc1,243.5,17,0.47058824,0.8888889,9,3.7156878,9.5067005,2605,51,18,38,65.472908,1.7229713,8,6,0.15000001,18,40,2,6,0.15000001,20,0,19.055157,10.618802,10.269159,5.6427345,0,524.99799,30,0,0,20,6,0,0,0,4,0,0,32,21.999271,12.585057,14.184448,7.932653,0,0.37005648,6,156,1.5997382,1.8393886,-1.8393886,0.16402079,0.14889674,9.0394926,73.536194,0,0,0,0,29.416998,98.03923,177.49168,0,0,0,32.141354,0,0.85331547,0.73313785,0.076588131,0.14668453,0.26686212,0.070096388,358.1066,307.67227,32.141354,61.558353,111.99268,29.416998,1.836,-1.842,1.836,-1.842,0.16448802,0.14875136,0.85331547,0.73313785,0.076588131,0.14668453,0.26686212,0.070096388,358.1066,307.67227,32.141354,61.558353,111.99268,29.416998,0.16448802,0.14875136,24.638672,10.744802,5.8800001,24.126303,10.513526,5.7504067,8.4550838,56.822346,17.013657,11.908684,2,0,0,0,22,27.133842,0,0,0,335.49521,51.341549,0,8.2032003,21.999775,15.490929,0,0,54.095581,0,0,162.14911,0,245.37872,12.1343,47.724434,21.999775,0,16.858006,21.003639,141.14548,15.490929,234.89186,52.599998,0.99602705,419.66495,527.0921,8.6359997,1.9414214,-268.54056,-1745.9302,-80.148239,-9.6983299,9.6983299,-1.53699,97.539902,12.130708,-5.0291929,52.464779,0.075479068,-2.5556345,1.3432144,4.8069029,0.14837077,26.718819,57.493973,1.9470873,-263.8187,-1722.0212,-97.319199,-9.7847204,9.7847204,-1.9691401,0.24198312,14648.316,5.2822022,2.1922793,-241.3582,-1711.1479,-91.941788,-9.4744396,9.4744396,-1.2927999,688.50989,175.84555,512.66437,622.51086,65.999062,322.85242,944.32776,336.81882,621.47528,0.25540018,0.74459982,0.90414214,0.095857829,0.46891472,1.3715528,432.74963,1.323872,0.029331829,5.1122742,1.4838393,0.87555557,396.5625
mol3680,Brc1ccc([N+](=O)[O-])c2c(cccc12)C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],243.5,13,0.46153846,0.85714287,7,3.581022,9.4217415,2370,49,16,39,76.305122,1.9565415,10,6,0.14634146,17,41,4,7,0.17073171,20,0,15.898458,9.1961527,8.6614609,5.1814094,0,460.19998,29,0,1,17,0,0,0,5,6,0,0,31,21.129028,10.982763,13.790602,7.3409014,0,0.3796615,5.9541965,150,1.5724261,2.2137625,-2.2137625,0.13406898,0.1166915,31.179094,81.681938,6.6995511,8.6190128,0,20.098654,0,68.134659,36.764713,0,3.8753545,9.4210396,101.79314,0,0.64343047,0.59736228,0.30199322,0.3565695,0.40263772,0.054576285,236.95432,219.98891,111.21419,131.31284,148.27824,20.098654,2.2130001,-2.2130001,2.2130001,-2.2130001,0.13420697,0.11658382,0.64343047,0.59736228,0.30199322,0.3565695,0.40263772,0.054576285,236.95432,219.98891,111.21419,131.31284,148.27824,20.098654,0.13420697,0.11658382,23.658689,10.543388,5.6266351,17.680918,7.7915282,4.1237535,4.7503924,49.949928,16.65007,10.184789,1,0,0,1,17,9.4210396,0,0,9.4210396,211.35425,128.59135,0,4.8462,0,39.145077,17.214357,152.80502,3.185575,16.663008,0,149.34651,0,56.981083,10.99939,21.256849,16.663008,152.80502,3.185575,37.116253,141.14548,0,63.168449,161.85001,0.9877426,368.26715,465.91086,5.7849998,10.412301,-243.36981,-1645.1819,144.21693,-9.43431,9.43431,-1.93665,106.33215,17.084448,-11.291542,62.014992,0.09343227,-8.535615,2.6663768,9.1592655,2.6841707,15.313633,73.306534,10.414044,-243.56619,-1642.1165,166.92632,-9.8205996,9.8205996,-1.93701,1.9864541,12118.344,5.1315475,10.163652,-220.4416,-1609.3467,104.0774,-9.4742804,9.4742804,-1.9884599,623.20337,246.7019,376.50143,386.75632,236.44704,545.95129,833.19769,129.79955,287.2464,0.395861,0.60413897,0.62059408,0.37940592,0.8760404,1.3369596,375.68533,1.3550862,0.035813835,4.2383161,1.8223107,0.802082,339.60938
mol3681,Clc1cc(Cl)c(NN=C2C(=O)N(C)C(=O)N(C)C2=C)cc1Cl,243.5,11,0.45454547,0.83333331,6,3.2175574,8.6246138,1069,39,6,33,65.550652,1.9863834,11,4,0.11764706,6,34,4,6,0.17647059,24,0,13.921625,7.8618073,7.1034102,2.5082538,0,361.616,22,0,0,13,3,0,0,4,2,0,0,23,16.601931,9.0330153,10.234959,3.5436769,0,0.4530769,5.523562,114,1.957338,1.7986131,-1.7986131,0.18456614,0.16417795,72.069695,44.019886,0,15.318564,0,12.949531,17.440542,24.509808,111.04711,0,13.296394,13.566921,13.566921,0,0.82970273,0.52100289,0.080328643,0.17029724,0.47899711,0.089968592,280.26144,175.98715,27.133842,57.523914,161.79822,30.390074,1.803,-1.798,1.803,-1.798,0.18413755,0.16407119,0.82970273,0.52100289,0.080328643,0.17029724,0.47899711,0.089968592,280.26144,175.98715,27.133842,57.523914,161.79822,30.390074,0.18413755,0.16407119,18.340265,7.2664361,3.7530863,16.902678,6.6696172,3.4346719,5.1242905,42.758724,19.821278,8.4850702,3,0,0,1,11,36.554882,0,0,9.4210396,231.12944,50.488728,0,3.5311,0,36.982346,23.862217,0,0,85.214127,0,45.788189,0,176.1657,8.8618698,47.724434,22.911634,0,2.7567475,31.146795,35.286369,12.845488,215.34109,65.010002,0.9247672,337.78537,391.03461,3.358,3.5655291,-190.92526,-1162.8605,29.14893,-8.9989796,8.9989796,-1.00247,73.169472,15.781221,0.017977914,44.12851,0.2786496,-3.1382732,0.74515146,3.8077006,0.59341294,8.4282427,44.110531,3.8634984,-188.72383,-1157.282,16.95126,-9.5260401,9.5260401,-1.20541,0.64162052,6275.8931,4.1659489,3.586962,-168.87953,-1131.1104,-5.0679898,-8.8788795,8.8788795,-1.04582,548.10022,263.0589,285.04132,479.10626,68.993973,474.2952,512.50427,21.982414,38.209087,0.47994673,0.52005327,0.87412161,0.12587839,0.86534393,0.93505579,327.61365,1.2386761,0.038630493,3.5400767,1.8715768,0.6957894,291.9375
mol3682,O=C(O)C1NC(C)C2=NC3=CCC=CC3=C2C1,244,8,0.5,1,4,2.743798,7.8978043,470,28,0,30,46.995285,1.5665095,13,3,0.09375,0,32,5,3,0.09375,27,0,9.4738836,7.6712084,5.6961474,4.2438526,0,229.25899,17,0,0,13,0,0,0,2,2,0,0,19,11.991199,8.5769854,8.1647034,5.3770099,0,0.56150466,5.2479277,94,1.77346,1.3800075,-1.3800075,0.20078593,0.23919019,43.201721,37.871994,8.6190128,0,10.324173,14.708499,0,29.65753,36.764713,0,0,0,19.386389,7.7675405,0.74946612,0.44923413,0.13035873,0.25053388,0.55076587,0.12017515,156.11497,93.576172,27.153929,52.1866,114.7254,25.032671,1.378,-1.38,1.378,-1.38,0.20101596,0.23913044,0.74946612,0.44923413,0.13035873,0.25053388,0.55076587,0.12017515,156.11497,93.576172,27.153929,52.1866,114.7254,25.032671,0.20101596,0.23913044,12.055402,4.5918369,2.0618014,9.0090914,3.3633821,1.4861548,1.7824128,35.35231,17.149691,6.282774,4,0,0,3,10,5.6825762,0,0,0,126.26711,28.107601,32.816418,1.23059,18.01075,10.502212,31.826153,25.385227,0,25.913427,18.868406,52.929554,18.868406,33.326015,6.4622502,23.862217,16.78553,43.395977,17.091835,18.868406,71.797958,10.502212,33.326015,61.689999,0.75272697,208.30157,304.57126,0.63999999,4.3649669,-125.58576,-757.17639,8.3300695,-9.2652798,8.5915098,-5.4374199,102.76781,36.386143,1.5422177,20.874947,2.8832943,-5.4616804,-3.4586365,28.100227,52.17091,17.981836,19.332729,5.0475984,-125.90313,-753.18579,-13.18658,-9.2678699,8.6803503,-5.5366101,0.75148344,2228.8708,3.1180227,4.4683361,-114.96207,-739.8053,-13.13126,-9.39118,8.7004299,-5.55655,435.05859,259.23007,175.82852,325.23062,109.82797,369.14362,250.02817,83.401543,119.11546,0.59585094,0.40414906,0.74755591,0.25244409,0.84849173,0.5747,245.50948,1.0370778,0.049107984,2.7277021,1.8712102,0.60446757,221.0625
mol3683,O=C1OC(=NC1=Cc1cccc2ccccc21)C,244,9,0.44444445,0.80000001,5,2.9431615,8.0462885,596,26,10,29,42.224342,1.4560118,11,2,0.064516127,11,31,3,3,0.096774191,17,0,9.8825121,8.6188021,5.7083035,4.6487174,0,237.258,18,0,0,15,0,0,0,1,2,0,0,20,12.53517,10.120955,8.7371836,6.5268402,0,0.53921634,5.321928,96,1.6171756,1.2010237,-1.2010237,0.26505601,0.21487266,31.543835,34.123089,6.6995511,12.949531,0,0,14.708499,18.880524,85.784325,0,0,5.6825762,16.070677,0,0.83898014,0.5582788,0.096065193,0.16101983,0.44172123,0.064954646,189.98085,126.41811,21.753254,36.461754,100.02451,14.708499,1.2,-1.201,1.2,-1.201,0.26499999,0.21482098,0.83898014,0.5582788,0.096065193,0.16101983,0.44172123,0.064954646,189.98085,126.41811,21.753254,36.461754,100.02451,14.708499,0.26499999,0.21482098,13.005,5.5510206,2.8049672,8.7209339,3.6256845,1.796527,1.7566308,36.438725,16.219276,6.9625087,2,0,0,0,12,19.249496,0,0,0,162.50203,36.861336,0,3.1559,0,12.560065,34.862103,0,3.185575,19.542276,0,128.64822,17.643185,33.326015,7.1125998,34.862103,16.78553,0,5.9423227,5.1459289,123.50229,30.203249,33.326015,38.66,0.73108774,226.44261,324.5274,3.5039999,1.773715,-126.50905,-758.74664,20.820629,-8.8374395,8.8374395,-0.90477002,51.984238,10.968057,-0.17369756,30.838312,0.0018391544,-0.5107348,-0.44392633,4.0623951,0.12512526,6.55756,31.012011,1.6762413,-126.76287,-757.46362,-8.6137104,-8.7621698,8.7621698,-0.93545002,0.42127317,2398.9849,3.1798258,1.3645113,-116.84995,-742.82916,-0.081050001,-8.9486704,8.9486704,-0.96530002,451.05051,271.63696,179.41353,378.69888,72.351631,325.96436,215.47565,92.223442,110.48872,0.60223186,0.39776817,0.83959305,0.16040695,0.72267818,0.47771958,256.27124,1.0376186,0.062201358,3.2222297,1.6701609,0.80363053,228.65625
mol3684,Brc1ccc(NC(=O)C(=NNC(=O)N)C)cc1,244,11,0.45454547,0.83333331,6,3.2283745,7.8398414,602,20,6,28,53.332909,1.9047468,11,7,0.25,6,28,3,8,0.2857143,19,0,10.614423,5.809401,5.4474845,2.5713673,0,299.12799,17,0,1,10,0,0,0,4,2,0,0,17,12.836499,6.7151785,7.9860711,3.5436769,0,0.52255934,5.0874629,78,2.2199316,1.8133706,-1.8133706,0.18401781,0.19335893,21.747917,17.061544,6.6995511,34.476051,0,12.949531,17.440542,67.767296,43.624847,0,9.4210396,17.442276,13.566921,6.7880106,0.74650204,0.58966142,0.14051762,0.25349796,0.41033858,0.11298033,200.79825,158.61038,37.797207,68.187279,110.37514,30.390074,1.812,-1.813,1.812,-1.813,0.18432671,0.19360177,0.74650204,0.58966142,0.14051762,0.25349796,0.41033858,0.11298033,200.79825,158.61038,37.797207,68.187279,110.37514,30.390074,0.18432671,0.19360177,15.058824,7.4380164,5.9281664,12.700833,6.2017841,4.8978777,4.6334019,33.988724,15.891277,6.6710405,3,0,0,3,7,36.554882,0,0,32.846104,138.51949,43.789177,0,1.5051,50.785416,30.856237,23.862217,0,0,16.663008,0,73.627838,0,105.89907,6.9323802,47.724434,16.663008,17.888229,0,56.719791,70.572739,12.845488,79.280106,96.580002,0.95319152,268.98553,313.81729,1.036,1.9092681,-141.05206,-757.90472,-4.6138601,-8.9668303,8.9668303,-0.46259001,40.899712,9.3410826,-5.7600546,21.971079,0.012434581,-5.0798907,1.0036561,1.7569064,1.757033,6.8145523,27.731133,1.6514133,-141.10388,-755.61572,-9.1817799,-8.9772501,8.9772501,-0.52831,0.2173287,5370.8696,4.2373447,1.613211,-127.62334,-737.69067,-9.0050297,-8.9664698,8.9664698,-0.69023001,487.43436,234.75818,252.67618,377.67563,109.75873,425.38184,458.1019,17.917986,32.720066,0.4816201,0.51837987,0.77482355,0.22517644,0.87269562,0.93982273,272.09482,1.2986157,0.029949877,3.2909973,1.741062,0.56954104,230.34375
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mol3690,Br.N(C)(C)C1CCCCC(N(C)C)CCCC1,244.5,9,1,0,0,2.9321461,7.6963134,458,22,0,48,59.195145,1.2332321,31,6,0.12765957,0,47,0,6,0.12765957,47,0,13.827302,10.811555,6.9382453,4.6329932,0,307.32001,17,0,1,14,0,0,0,2,0,0,0,16,11.966255,10.811555,7.6090608,4.6329932,0,0.50210387,5,72,1.1920929e-07,1.1303335,-1.1303335,0.09963984,0.27019614,134.25349,0,6.7010193,0,0,0,0,127.76001,34.805252,50.81604,0,0,0,0,1,0.60220075,0,0,0.39779922,0,354.33582,213.3813,0,0,140.95451,0,1.133,-1.131,1.133,-1.131,0.099735215,0.26967287,1,0.60220075,0,0,0.39779922,0,354.33582,213.3813,0,0,140.95451,0,0.099735215,0.26967287,17,9,6.4793386,19.553787,10.444757,7.5726113,12.013798,50.560581,39.139416,8.126462,2,0,0,0,15,0,0,0,0,330.8826,0,0,3.9393001,0,6.2486277,7.9639373,0,0,131.58875,0,0,150.94725,58.95583,8.1925001,0,6.2486277,0,7.9639373,0,150.94725,0,190.54459,6.48,0.73139727,354.33582,420.18204,4.77,1.3400545,-129.5696,-946.99835,-31.5797,-9.0497303,9.0497303,1.1454099,51.042145,21.511303,0.44043055,32.199814,0,1.5924369,1.4389354,8.3162041,2.924335,-12.42411,31.759382,0.88594246,-129.74937,-933.36621,12.94918,-9.4736004,9.4736004,0.42539999,0.15066402,7392.8921,4.9046922,1.4693213,-122.13879,-939.98615,-36.695999,-9.0416403,9.0416403,-0.22752,584.49341,354.87955,229.61386,581.74493,2.7484293,402.07852,259.69327,125.26567,142.38524,0.60715747,0.39284253,0.99529773,0.0047022421,0.68790942,0.44430488,354.18347,0.99652833,0.1364899,3.3530495,1.4286795,1.2387687,308.39062
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mol3701,S1c2[nH0][nH0]c([nH0]2NC1c1ccc([N+](=O)[O-])cc1)c1c[nH0]ccc1,245.8,13,0.46153846,0.85714287,7,3.4382286,8.7207508,1263,35,17,33,62.43298,1.8919085,10,3,0.083333336,17,36,1,3,0.083333336,18,0,12.473462,7.6961522,7.6354008,3.6040592,0,326.34,23,0,0,14,0,0,0,6,2,0,1,26,15.811191,9.1209555,11.220346,5.1161566,0,0.46357921,5.7004399,126,1.3270651,1.7332629,-1.7332629,0.15643524,0.15148108,60.210178,42.416508,13.741035,11.190562,13.166624,6.6995511,0,51.228157,19.760618,18.842079,0,3.8753545,39.613625,0,0.77433145,0.47487995,0.15490602,0.22566853,0.52512008,0.07076253,217.38913,133.31982,43.488979,63.355156,147.42445,19.866175,1.735,-1.734,1.735,-1.734,0.15619597,0.15167244,0.77433145,0.47487995,0.15490602,0.22566853,0.52512008,0.07076253,217.38913,133.31982,43.488979,63.355156,147.42445,19.866175,0.15619597,0.15167244,16.467455,7.0869246,3.3833141,12.044794,5.1038265,2.4080048,2.672806,42.41193,18.42807,8.4462624,3,0,0,1,13,24.524654,0,0,9.4210396,172.33133,64.987785,0,2.4638,0,76.861961,0,50.935009,3.185575,0.69307917,0,145.80132,2.3471277,34.976288,8.4420099,7.0856161,51.888115,51.628086,5.5327024,26.158472,140.28783,0,32.21954,101.45,0.86329156,280.74429,378.01828,2.312,5.8865619,-173.4075,-1124.3167,199.82043,-8.9832602,8.9832602,-1.62853,61.991848,12.501925,0.48691711,38.707638,0.01033213,-4.1086488,-0.31212732,5.546864,0.67010421,5.5372176,38.220718,5.9015918,-175.21045,-1123.9218,150.88251,-9.4806204,9.4806204,-1.6322401,1.2342054,5070.0938,3.9416027,6.1563225,-154.06073,-1089.5151,157.34259,-9.4267597,9.4267597,-1.76836,521.58673,273.34848,248.23824,405.61707,115.96967,474.25961,430.4451,25.110247,43.814514,0.52407104,0.47592899,0.77765983,0.22234014,0.90926319,0.82526088,307.63403,1.1864213,0.090864554,3.5486758,1.6517662,1.0697039,275.0625
mol3704,Nc1[nH0][nH0]2c(N=C(C)C=C2C)c1N=Nc1c[nH0]ccc1,246,10,0.5,1,5,3.151515,8.3399954,826,30,11,33,50.602089,1.5333966,13,5,0.14285715,11,35,3,6,0.17142858,21,0,11.147383,7.8867512,6.0916877,3.3213673,0,267.29599,20,0,0,13,0,0,0,7,0,0,0,22,14.112519,8.9996357,9.6478672,4.4543605,0,0.49991596,5.4594316,106,1.577994,1.5688089,-1.5688089,0.1179505,0.18067445,55.737335,38.072845,23.937576,29.080677,0,0,0,74.260063,0,18.842079,9.4210396,5.6825762,12.333695,0,0.93261617,0.45083743,0.067383826,0.067383826,0.54916257,0,249.35162,120.53946,18.016272,18.016272,146.82843,0,1.566,-1.568,1.566,-1.568,0.11813538,0.1804847,0.93261617,0.45083743,0.067383826,0.067383826,0.54916257,0,249.35162,120.53946,18.016272,18.016272,146.82843,0,0.11813538,0.1804847,14.917356,6.405827,3.2766211,9.9317951,4.1642365,2.0929365,2.0679173,39.24831,19.491692,7.3516335,5,0,0,1,7,39.628269,0,0,17.742489,146.8414,49.179329,0,3.2425001,32.897186,37.981853,0,0,0,50.111546,0,90.115013,0,76.821365,7.7768402,0,85.336655,0,0,12.926083,120.25546,2.7567475,66.652031,93.809998,0.76306689,267.36789,350.29169,1.095,5.7918448,-142.57425,-903.87976,179.21196,-8.40763,8.40763,-0.95204997,50.2883,10.997717,1.4004388,32.497513,0.027612211,-2.1917908,-0.73216033,3.29826,0.70218027,4.1993589,31.097075,5.5794759,-142.84215,-905.57983,120.68165,-8.7562504,8.7562504,-1.10633,0.44276229,3606.0032,3.6729653,5.4219379,-124.60227,-875.79218,134.70753,-8.6017599,8.6017599,-1.06897,512.1524,352.48737,159.66504,472.55966,39.592743,551.99518,250.35477,192.82233,301.64044,0.68824703,0.31175297,0.92269343,0.077306569,1.0777948,0.48882866,288.32196,1.0438064,0.020643363,3.6691978,2.0309968,0.52718294,256.07812
mol3705,Clc1ccc(Cl)c(NN=C(C#N)c2[nH0]c3ccccc3[nH0]2C)c1,246,11,0.45454547,0.83333331,6,3.3157701,8.7513514,1234,36,15,34,57.310349,1.6855985,11,5,0.1388889,16,36,1,6,0.16666667,18,1,13.598093,9.0414515,7.4617386,4.0653839,0,344.20499,23,0,0,16,2,0,0,5,0,0,0,25,16.396976,10.698306,11.096556,5.857738,0,0.45137304,5.643856,120,1.5555036,1.5594267,-1.5594267,0.12616198,0.20833138,40.554592,54.476101,20.299505,26.509127,0,0,0,61.274521,83.673698,0,31.038883,5.6825762,0,0,0.98243457,0.56155986,0.017565433,0.017565433,0.43844011,0,317.82645,181.66968,5.6825762,5.6825762,141.83932,0,1.561,-1.558,1.561,-1.558,0.12620115,0.20860077,0.98243457,0.56155986,0.017565433,0.017565433,0.43844011,0,317.82645,181.66968,5.6825762,5.6825762,141.83932,0,0.12620115,0.20860077,17.811199,7.9200001,3.9837031,13.642914,5.987494,2.9818122,3.5516026,45.354725,17.485277,9.1130171,3,0,0,1,13,32.846104,0,0,9.4210396,233.06181,37.988766,0,4.6316838,0,39.329597,0,47.661102,2.3279202,16.663008,0,134.79178,0,113.95123,9.3909702,0,66.406982,0,18.929667,31.934464,123.50229,2.7567475,111.19447,66,0.83371073,323.509,412.85901,4.244,1.1829488,-172.4893,-1093.139,174.67776,-8.5391102,8.5391102,-0.97352999,69.859657,15.074474,5.3618736,46.869331,0.0034449166,-2.7352178,0.37647694,3.9695437,0.44728553,3.5663874,41.507458,1.4742432,-170.95944,-1087.8296,139.52113,-8.7713299,8.7713299,-1.0762,0.27018109,6335.1606,4.2901278,1.3465255,-152.03979,-1062.1583,144.07333,-8.6326303,8.6326303,-1.12561,563.4837,265.91794,297.5658,557.77521,5.7085223,415.0979,463.60751,31.647865,48.509621,0.47191769,0.52808231,0.98986924,0.010130767,0.73666352,0.82275224,329.49942,1.1025585,0.0031523264,4.0988412,1.9293146,0.23013182,312.1875
mol3710,O(C1=NC(=Nc2[nH0]c3ccccc3[nH0]21)c1ccccc1)c1ccccc1,246.5,11,0.45454547,0.83333331,6,3.2367067,9.139905,1573,42,21,40,59.335487,1.4833872,14,3,0.06818182,22,44,2,3,0.06818182,20,0,13.780006,11.582904,8.3194265,5.8987174,0,338.37,26,0,0,21,0,0,0,4,1,0,0,30,17.346724,13.940947,12.882143,8.6161566,0,0.43230852,5.9068904,144,1.331548,1.8232127,-1.8232127,0.14420982,0.15167862,2.2085397,81.573029,0,11.190562,15.681574,17.440542,0,49.019615,122.54904,0,11.365152,5.6825762,2.503756,0,0.87059337,0.59872031,0.025645249,0.1294066,0.40127969,0.10376135,277.90594,191.12013,8.1863317,41.308449,128.09424,33.122116,1.824,-1.824,1.824,-1.824,0.1441886,0.15186404,0.87059337,0.59872031,0.025645249,0.1294066,0.40127969,0.10376135,277.90594,191.12013,8.1863317,41.308449,128.09424,33.122116,0.1441886,0.15186404,18.055555,8.1632652,3.8058028,11.699816,5.188798,2.38585,2.3349221,51.497101,23.160898,10.010234,3,0,0,0,15,17.047728,0,0,0,223.52747,68.674057,0,4.4113002,10.999887,25.398315,0,0,3.185575,33.57106,0,251.29286,0,7.1425209,10.2275,0,63.255569,0,8.4290028,6.187367,247.00458,6.7136936,0,51.77,0.73362041,319.21439,461.23306,5.3889999,4.9733973,-174.52251,-1284.7729,167.17091,-8.6476002,8.6476002,-1.03864,77.303764,16.489286,-7.5171919,50.708702,0.015766516,-1.3447976,0.66688132,4.290338,0.2003831,5.1327858,58.225895,5.0826473,-174.77835,-1280.5183,98.484627,-8.5788298,8.5788298,-0.99835998,0.29075396,4961.8379,3.8293526,4.7419295,-157.98314,-1253.6829,112.92252,-8.7798004,8.7798004,-1.14538,590.57733,326.29422,264.28314,547.05646,43.520882,595.16064,482.05246,62.01107,113.10819,0.55250037,0.44749963,0.92630792,0.073692098,1.0077606,0.8162393,349.0672,1.0088832,0.052263569,3.3974593,2.658952,0.77670085,335.39062
mol3716,O=C(C)c1c([nH0]c2cc3[nH0]c(C)c(c(C)c3cc2c1C)C(=O)C)C,247,10,0.5,1,5,3.1534805,8.8958721,1227,47,14,44,63.337868,1.439497,20,8,0.17391305,16,46,2,8,0.17391305,28,0,14.865624,13.1547,7.957376,6.6547008,0,320.392,24,0,0,20,0,0,0,2,2,0,0,26,17.75663,14.342417,11.218122,8.4304285,0,0.43739632,5.7004399,132,1.8062541,1.3202113,-1.3202113,0.12277582,0.22139378,99.010208,21.929874,0,16.917038,0,0,0,141.41295,0,0,0,0,38.498993,0,0.87884599,0.566172,0.121154,0.121154,0.433828,0,279.27008,179.91194,38.498993,38.498993,137.85712,0,1.323,-1.319,1.323,-1.319,0.12244898,0.22137983,0.87884599,0.566172,0.121154,0.121154,0.433828,0,279.27008,179.91194,38.498993,38.498993,137.85712,0,0.12244898,0.22137983,18.781065,6.9575,3.2410715,13.365939,4.871953,2.2431841,2.7132597,52.339859,26.420139,9.5065622,4,0,0,0,14,38.498993,0,0,0,221.31892,43.715244,0,4.4218798,0,44.946281,0,0,65.980225,0,0,44.72057,0,199.95609,9.6000996,47.724434,33.57106,0,18.255795,9.4342031,35.286369,11.375222,199.95609,59.919998,0.70797926,317.76907,452.54431,3.1919999,5.7727647,-168.67793,-1236.8053,-4.5401602,-8.7897797,8.7897797,-1.34481,85.826965,8.3847666,-1.9605134,53.268276,0.013735438,-2.9374189,1.4385302,6.7061133,0.083148457,16.015543,55.22879,4.9340858,-169.04265,-1228.7925,-19.81431,-8.8247004,8.8247004,-1.53046,1.032946,5217.8882,4.0355854,5.5180774,-155.67049,-1214.0018,-35.041561,-8.8443499,8.8443499,-1.48725,571.6615,345.18271,226.47881,492.27664,79.384857,456.67673,298.72556,118.7039,157.95117,0.6038236,0.39617643,0.8611331,0.1388669,0.79885858,0.52255666,347.44193,1.007225,0.039456237,3.9906194,1.8819575,0.79268044,318.09375
mol3718,O=C1NN(c2ccccc2)C(=O)C1N=Nc1ccc(C)cc1,247,13,0.46153846,0.85714287,7,3.4090564,8.5987835,1143,32,12,36,58.814331,1.6337314,14,4,0.10526316,12,38,3,5,0.13157895,23,0,11.93164,9.2735023,6.8202753,4.809401,1,294.314,22,0,0,16,0,0,0,4,2,0,0,24,15.526733,10.828063,10.647867,6.6935067,0,0.46637034,5.5849624,114,1.487951,1.8556679,-1.8556679,0.15199539,0.14469603,12.796158,56.052963,0,8.6190128,3.1459606,25.899061,0,67.767296,63.483059,0,18.842079,0,31.009195,0,0.79119915,0.62966734,0.10781503,0.20880088,0.37033269,0.10098585,227.56056,181.10162,31.009195,60.054218,106.51315,29.045023,1.8559999,-1.8559999,1.8559999,-1.8559999,0.15193966,0.14493534,0.79119915,0.62966734,0.10781503,0.20880088,0.37033269,0.10098585,227.56056,181.10162,31.009195,60.054218,106.51315,29.045023,0.15193966,0.14493534,16.84375,7.7134986,4.1103301,11.586589,5.2025943,2.7328961,2.7400143,43.499104,19.860897,8.2419205,4,0,0,1,12,45.975922,0,0,9.4210396,180.59299,39.298164,0,2.5253201,20.89002,10.517568,51.706402,0,3.185575,33.326015,0,158.78867,0,38.839512,8.1553698,47.724434,33.326015,20.89002,7.1675434,5.513495,158.78867,10.517568,33.326015,74.129997,0.75972873,287.61478,387.39352,2.8280001,2.0807552,-160.69083,-1035.3761,88.537132,-9.0084896,9.0084896,-0.29706001,61.497955,10.80737,2.2534072,39.67907,0.019028284,-4.6741214,0.49954048,3.730994,0.25512913,6.7619519,37.425663,1.3722703,-161.0425,-1034.2493,46.98016,-8.9630604,8.9630604,-0.38172001,0.19284603,4948.7207,4.1005397,1.524802,-145.04837,-1009.3497,45.734589,-9.0753298,9.0753298,-0.31617999,545.37927,289.52518,255.85411,456.85599,88.523285,537.3587,474.86523,33.671062,62.493488,0.53086942,0.46913061,0.83768493,0.1623151,0.98529363,0.87070638,312.13925,1.0490724,0.050642274,4.351685,1.6129024,0.97929609,280.54688
mol3720,O=C1OC(=NC1=Cc1cccc(c1)C=C1N=C(OC1=O)c1ccccc1)c1ccccc1,247,18,0.5,1,9,3.906754,9.6782637,3367,47,18,48,71.866768,1.4972243,16,4,0.07692308,18,52,6,6,0.11538462,28,0,16.765024,14.237604,9.9166069,7.7974348,0,420.42398,32,0,0,26,0,0,0,2,4,0,0,36,21.915638,17.087212,15.653,11.232313,0,0.36708876,6.1699252,172,1.0857561,2.3323779,-2.3323779,0.13660407,0.11022109,4.4170794,68.246178,13.399102,25.899061,0,0,29.416998,41.181789,159.31375,0,0,11.365152,32.141354,0,0.81077528,0.63314587,0.11289235,0.18922471,0.36685413,0.076332353,312.45697,244.00204,43.506508,72.923508,141.37842,29.416998,2.3329999,-2.332,2.3329999,-2.332,0.13673382,0.11020583,0.81077528,0.63314587,0.11289235,0.18922471,0.36685413,0.076332353,312.45697,244.00204,43.506508,72.923508,141.37842,29.416998,0.13673382,0.11020583,23.728395,11.16,5.9917355,15.646478,7.2509937,3.8525522,3.5453908,61.836689,25.879313,11.986346,4,0,0,0,20,38.498993,0,0,0,261.77008,73.722672,0,4.3755999,0,25.120131,69.724205,0,12.7423,39.084553,0,247.00458,35.286369,0,12.0538,69.724205,33.57106,0,18.255795,0,247.00458,60.406498,0,77.32,0.75447589,385.38046,557.23981,6.0229998,3.6485312,-227.21054,-1644.9348,48.52961,-9.2045498,9.2045498,-1.24472,97.711182,28.513481,0.94563067,55.840458,0.045828506,1.5423439,-0.65454644,4.3884478,0.28080007,9.5775089,54.894829,3.4858131,-227.63457,-1635.2709,-7.3389702,-9.1599903,9.1599903,-1.18229,0.81142086,14394.868,5.8514042,2.9570847,-209.11461,-1614.9919,8.9442196,-9.2765703,9.2765703,-1.29915,721.21735,386.08347,335.13391,600.07495,121.14241,900.73273,781.53229,50.949535,119.2004,0.53532189,0.46467811,0.83203065,0.16796935,1.248906,1.0836294,425.4614,1.0761993,0.047382597,6.0381355,1.6662048,1.3143537,390.65625
mol3722,O=C(Nc1cccc(N=[N+]([O-])c2cccc(NC(=O)c3ccccc3)c2)c1)c1ccccc1,247,19,0.47368422,0.89999998,10,3.994967,9.7668524,3792,48,24,53,82.174904,1.5504699,20,8,0.14285715,24,56,3,9,0.16071428,29,0,17.511477,14.392304,10.202138,7.9641018,0,436.47098,33,0,0,26,0,0,0,4,3,0,0,36,23.045395,17.346724,16.080521,11.565646,0,0.3512581,6.1699252,168,1.1941917,2.4663908,-2.4663908,0.10392617,0.13060986,49.025539,76.776947,0,17.238026,6.6995511,25.899061,0,85.784325,112.85795,0,26.386564,0,27.133842,0.27378201,0.85982329,0.5897007,0.064025193,0.14017673,0.41029933,0.076151535,368.06937,252.43646,27.407623,60.006237,175.63913,32.598614,2.4679999,-2.4649999,2.4679999,-2.4649999,0.10372771,0.13062881,0.85982329,0.5897007,0.064025193,0.14017673,0.41029933,0.076151535,368.06937,252.43646,27.407623,60.006237,175.63913,32.598614,0.10372771,0.13062881,26.074074,13.347222,8,17.431965,8.8011436,5.2223244,4.649128,65.901863,26.71814,12.682526,4,0,0,2,20,53.520405,0,0,11.365152,288.96997,55.261078,0,6.1169,0,50.463135,0,26.836138,54.095581,16.663008,0,317.57733,0,11.02699,12.70498,51.648499,16.663008,26.836138,6.37115,47.048492,317.57733,10.517568,0,99.309998,0.73968732,428.07559,590.07495,5.257,4.6198468,-233.62721,-1762.0631,108.18676,-8.7416096,8.7416096,-0.76708001,107.48277,10.511105,-4.1580758,76.83387,0.079520717,-9.2044353,2.2933452,6.3602018,0.56918222,11.404724,80.991943,7.3382401,-234.00482,-1756.1106,106.36233,-8.6728201,8.6728201,-0.95831001,0.91291821,15654.522,5.988833,4.9216027,-213.08923,-1726.1554,73.101601,-8.6115599,8.6115599,-0.97390002,764.79156,430.13757,334.65399,692.26575,72.525803,1061.5795,824.92212,95.483574,236.65742,0.5624246,0.43757543,0.90516919,0.094830811,1.3880638,1.0786234,456.76691,1.0366713,0.082868695,5.8334646,1.9298867,1.679275,421.03125
mol3725,Br.Br.N(C)(C)C1CCCCC(N(C)C)CCCC1,247.5,9,1,0,0,2.9321461,7.6963134,458,22,0,50,64.889839,1.2977968,32,6,0.125,0,48,0,6,0.125,48,0,15.948623,10.811555,6.9382453,4.6329932,0,388.23199,18,0,2,14,0,0,0,2,0,0,0,16,11.966255,10.811555,7.6090608,4.6329932,0,0.46506983,5,72,0,1.2429597,-1.2429597,0.090611339,0.24571331,134.25349,0,13.402039,0,0,0,0,127.76001,34.805252,101.63208,0,0,0,0,1,0.64148474,0,0,0.35851526,0,411.85287,264.19736,0,0,147.65553,0,1.2460001,-1.244,1.2460001,-1.244,0.09069021,0.24517685,1,0.64148474,0,0,0.35851526,0,411.85287,264.19736,0,0,147.65553,0,0.09069021,0.24517685,20.320312,10.88,7.9338841,26.315018,14.304783,10.548118,20.912811,54.277374,41.522625,9.1674585,2,0,0,0,16,0,0,0,0,386.30029,0,0,4.8973999,0,6.2486277,7.9639373,0,0,131.58875,0,0,150.94725,117.91166,9.1963997,0,6.2486277,0,7.9639373,0,150.94725,0,249.50041,6.48,0.8393302,411.85287,462.5498,6.0700002,3.8214035,-145.50226,-1018.1915,-37.610641,-9.1311598,9.1311598,1.18571,55.160316,23.047743,-0.26001886,32.468262,0,2.5272088,1.5305938,11.019488,4.7251811,-12.905767,32.728279,2.5938792,-145.42815,-993.62756,23.19631,-9.6246901,9.6246901,0.45651001,0.41058096,23216.262,7.7330441,7.0850477,-138.14804,-1019.54,-40.17733,-9.2249498,9.2249498,-0.13451,696.43927,358.0329,338.40637,695.1474,1.2918539,446.10898,420.97754,19.62652,25.131456,0.5140906,0.48590937,0.99814504,0.0018549412,0.64055693,0.60447127,406.77988,1.2335839,0.06131123,4.5864406,1.5405974,1.1356534,314.71875
mol3728,s1c2cc([N+](=O)[O-])ccc2[nH0]c1N,248,7,0.42857143,0.75,4,2.5692792,7.0889034,237,17,9,18,37.042637,2.0579243,5,2,0.10526316,10,19,1,2,0.10526316,8,0,7.2450695,3.7320509,4.2874227,1.7380339,0,195.202,13,0,0,7,0,0,0,3,2,0,1,14,9.4222851,4.4307213,6.1647038,2.4663265,0,0.64772749,4.8073549,68,1.9598564,1.1312963,-1.1312963,0.23949923,0.26151031,24.509808,36.690369,17.238026,19.760618,0,6.6995511,0,16.439505,0,0,0,5.6825762,40.582169,0,0.68398887,0.37412453,0.27603832,0.31601113,0.62587547,0.039972831,114.63832,62.70425,46.264744,52.964294,104.89837,6.6995511,1.131,-1.13,1.131,-1.13,0.23961097,0.26194692,0.68398887,0.37412453,0.27603832,0.31601113,0.62587547,0.039972831,114.63832,62.70425,46.264744,52.964294,104.89837,6.6995511,0.23961097,0.26194692,9.5510206,3.6300001,1.92,7.2715116,2.6943789,1.3945788,1.5070928,23.457966,9.662035,4.8386111,1,0,0,1,6,5.6825762,0,0,17.742489,75.398735,60.496777,0,1.7867,32.897186,23.871145,0,50.935009,0,0,0,55.819481,0,34.535183,5.0686798,7.0856161,16.78553,50.935009,0,6.1474218,85.826744,0,31.277687,84.730003,0.93036968,167.60262,209.81123,1.8329999,6.9395137,-104.82323,-495.74393,57.06039,-9.4140301,9.4140301,-1.38252,27.207104,9.2190914,-3.1312656,15.904164,0.0002608822,-7.2044649,-0.029151917,2.1103649,0.39138165,0.0023741613,19.035431,6.0312858,-106.50154,-497.18399,55.530499,-9.7231903,9.7231903,-1.63702,0.95649201,1519.4259,2.7899578,6.291388,-93.793159,-476.12454,44.802559,-9.5436296,9.5436296,-1.59571,350.84775,223.0975,127.75025,238.06195,112.78581,252.32329,144.35779,95.34726,107.9655,0.63588125,0.36411875,0.67853349,0.32146654,0.71918172,0.4114542,183.20575,1.2371686,7.3605161e-06,2.7089999,1.3137134,0.0073495898,157.78125
mol3729,ClC(c1cccc(c1)C(Cl)C(Cl)c1ccc(C#N)cc1[N+](=O)[O-])C(Cl)c1ccc(C#N)cc1[N+](=O)[O-],248,18,0.5,1,9,3.87221,10.046417,4277,63,18,50,94.850739,1.8970149,14,10,0.1923077,18,52,2,10,0.1923077,30,2,21.040325,13.082904,11.862141,7.6188021,1,564.21198,36,0,0,24,4,0,0,4,4,0,0,38,26.568186,15.413485,17.081825,10.382143,0,0.32203031,6.2479277,184,1.6318425,2.3434336,-2.3434336,0.1181768,0.11023202,28.926888,116.65218,0,0,0,13.399102,0,53.436695,49.019615,118.32779,35.484978,0,67.862099,0,0.83179545,0.67092717,0.14046943,0.16820456,0.32907286,0.027735133,401.84814,324.13116,67.862099,81.2612,158.97818,13.399102,2.3380001,-2.3429999,2.3380001,-2.3429999,0.11847733,0.11011524,0.83179545,0.67092717,0.14046943,0.16820456,0.32907286,0.027735133,401.84814,324.13116,67.862099,81.2612,158.97818,13.399102,0.11847733,0.11011524,30.540167,13.875172,7.3587961,25.281807,11.421015,6.033113,8.0206633,67.903099,20.816898,13.781167,2,0,0,0,28,35.484978,0,0,0,356.39804,81.2612,0,8.1483679,0,14.171232,0,197.19221,19.113449,0,0,176.43184,18.903311,162.10808,13.68848,14.171232,62.118713,101.87002,71.220253,5.513495,176.43184,0,156.59457,139.22,0.91145647,483.10934,619.0224,7.823,5.7329879,-297.53076,-2250.3784,122.51661,-10.20024,10.20024,-1.72119,98.074448,10.194092,-5.0535731,60.489895,0.027129168,-10.129397,1.3455312,10.742777,1.4405096,15.275021,65.543472,5.8073778,-294.48395,-2215.9392,146.98021,-10.25792,10.25792,-1.8763601,1.832575,17124.533,5.5091958,5.6421704,-266.28909,-2194.676,110.69772,-10.33927,10.33927,-1.76826,774.97455,271.02078,503.95377,629.35504,145.61952,633.64655,1180.7637,232.933,547.11713,0.34971571,0.65028429,0.81209767,0.18790233,0.81763536,1.5236161,509.36673,1.2136037,0.038248505,5.117496,1.921671,1.0008402,464.90625
mol3730,Cl.Oc1c(OC)cccc1Cc1c[nH0]cc2c(O)c(OC)ccc12,249,12,1,0,0,3.276222,8.7567415,1182,40,16,42,68.360031,1.6276197,18,8,0.18604651,17,43,0,8,0.18604651,26,0,14.131441,10.748559,7.1275139,4.9391575,0,347.798,24,0,0,18,1,0,0,1,4,0,0,25,16.396976,12.275657,11.151397,6.7659864,0,0.42571631,5.643856,120,9.7012766e-08,2.0721836,-2.0721836,0.1049345,0.17229746,102.92777,55.45002,41.807442,0,20.648346,0,0,31.135427,36.764713,36.07946,0,0,5.6825762,20.542593,0.86647183,0.37091324,0.074707419,0.13352819,0.62908679,0.058820769,304.16483,130.20477,26.225168,46.873512,220.83357,20.648346,2.0710001,-2.072,2.0710001,-2.072,0.1047803,0.1722973,0.86647183,0.37091324,0.074707419,0.13352819,0.62908679,0.058820769,304.16483,130.20477,26.225168,46.873512,220.83357,20.648346,0.1047803,0.1722973,20.313601,9.087347,4.2332363,16.268379,7.2027869,3.3304114,4.8824029,50.170273,25.249725,9.5566492,3,0,0,2,15,5.6825762,0,0,0,256.76968,38.841591,27.133842,4.0559702,72.770226,16.78553,0,0,6.37115,89.636139,0,127.79057,0,73.475204,9.4389601,0,89.555756,0,27.344862,5.1459289,141.51305,0,123.26923,71.809998,0.77782929,351.03833,447.13922,4.322,5.2649522,-191.42328,-1277.8658,-114.61007,-8.40028,8.40028,-0.54053003,84.894485,15.039965,-0.10397607,59.268959,0.0012747783,-3.5386162,1.1232435,8.5432129,4.1929407,0.91783071,59.372936,4.3750978,-191.05609,-1267.3982,-111.72353,-8.3452997,8.3452997,-0.62035,1.3705301,7879.6357,4.759809,4.8158765,-176.18793,-1256.2268,-111.19874,-8.5353403,8.5353403,-0.60235,613.58649,392.83261,220.75389,529.47919,84.107315,813.55634,457.40207,172.07872,356.1543,0.64022368,0.35977632,0.86292511,0.13707492,1.3259033,0.74545652,370.52026,1.0776602,0.059021238,4.3279757,1.6263163,1.0514508,322.73438
mol3735,Clc1ccc(C=C(C#N)c2[nH0]c3ccccc3[nH]2)c(Cl)c1,249.5,11,0.45454547,0.83333331,6,3.2264125,8.4850798,953,31,15,30,47.922504,1.5974169,9,3,0.09375,16,32,1,4,0.125,14,1,12.281016,8.6188021,6.9474483,4.6427345,0,314.17499,21,0,0,16,2,0,0,3,0,0,0,23,14.819627,10.405413,10.169035,6.6742344,0,0.48250595,5.523562,110,1.5612674,1.267787,-1.267787,0.13204511,0.26607314,9.0394926,49.730728,31.490068,8.6190128,0,0,0,63.483059,95.928604,0,17.742489,5.6825762,0,0.13689101,0.97935283,0.64918119,0.020647176,0.020647176,0.35081878,0,276.03345,182.97362,5.8194671,5.8194671,98.879303,0,1.268,-1.267,1.268,-1.267,0.13170347,0.26598263,0.97935283,0.64918119,0.020647176,0.020647176,0.35081878,0,276.03345,182.97362,5.8194671,5.8194671,98.879303,0,0.13170347,0.26598263,15.879017,7.0507812,3.6734693,11.909276,5.2058377,2.6796803,2.9522743,41.821136,13.318863,8.5304632,3,0,0,2,15,17.742489,0,0,0,219.38792,24.589664,11.365152,4.9864841,0,16.78553,16.78553,47.661102,5.513495,0,0,137.97736,17.643185,78.297287,8.6719704,0,47.844887,16.78553,22.115242,14.475062,123.50229,17.643185,78.297287,52.470001,0.82587528,281.85294,380.41455,4.5510001,1.1266099,-153.4102,-911.58722,129.67525,-8.96877,8.96877,-0.93112999,46.584209,2.8611634,-0.46364507,34.652096,0.0011557273,-2.2941265,-0.024832074,3.3312929,0.14239311,5.7633343,35.115742,1.6427215,-151.80687,-905.08197,102.76371,-8.9022303,8.9022303,-0.97213,0.54055095,5430.126,4.1573744,1.2264587,-136.67531,-887.888,112.28286,-9.0796099,9.0796099,-1.0327801,528.63483,221.45967,307.17514,513.6651,14.969717,280.81085,389.19092,85.715469,108.38004,0.41892752,0.58107245,0.97168231,0.028317692,0.53120011,0.73621881,306.0058,1.1098526,0.056825638,3.9975638,1.2305514,0.9529444,283.07812
mol3736,O=[N+]([O-])c1ccc2[nH0](c3ccc(C)cc3)c([nH0]c2c1)C=Cc1ccc(NC(=O)C)cc1,249.5,15,0.46666667,0.875,8,3.730258,9.6122408,2897,48,21,51,80.061142,1.5698264,20,8,0.14814815,22,54,3,9,0.16666667,29,0,17.071939,14.005553,9.7023649,7.2914519,0,412.44901,31,0,0,24,0,0,0,4,3,0,0,34,21.957455,16.38854,14.901887,10.20351,0,0.36875206,6.0874629,164,1.345961,2.2194915,-2.2194915,0.12312691,0.14704493,82.248901,72.877151,11.190562,8.6190128,12.949531,6.6995511,0,94.485641,63.483059,0,0,5.6825762,47.497971,0.13689101,0.82022232,0.52057481,0.13136552,0.17977768,0.47942519,0.048412155,332.90433,211.28613,53.317436,72.966515,194.58472,19.649082,2.2190001,-2.221,2.2190001,-2.221,0.12302839,0.14678073,0.82022232,0.52057481,0.13136552,0.17977768,0.47942519,0.048412155,332.90433,211.28613,53.317436,72.966515,194.58472,19.649082,0.12302839,0.14678073,24.134949,10.950521,6.1186266,16.316496,7.2980323,4.0351739,3.8412356,62.381859,28.038139,11.830971,2,0,0,1,18,19.249496,0,0,5.6825762,272.77243,91.568901,0,5.3709202,0,49.039772,23.862217,50.935009,8.69907,0,0,201.12006,35.286369,72.165527,12.21351,30.947832,18.684622,50.935009,8.69907,30.569267,194.07503,40.545151,66.652031,92.739998,0.744066,405.87085,554.31775,5.5310001,9.2396498,-222.51451,-1676.1638,103.81184,-8.67805,8.67805,-1.00463,96.531143,11.063339,-8.9341822,59.704445,0.12615624,-6.9476519,1.5700397,6.4556131,0.34544349,17.611547,68.638626,8.3868036,-222.92232,-1662.2117,84.716072,-9.0314398,9.0314398,-0.86194003,1.0611225,11355.068,5.246984,8.9642906,-202.83598,-1641.5665,53.72805,-8.6864204,8.6864204,-1.06529,707.3526,419.76672,287.58588,567.95691,139.39569,931.4624,638.72821,132.18086,292.73416,0.5934335,0.4065665,0.80293322,0.19706675,1.316829,0.9029842,433.32748,1.0323726,0.019323634,4.6997824,2.7118068,0.65331429,399.51562
mol3737,O=Nc1[nH0]2C=CC=Nc2[nH0]c1c1ccc2ccccc2c1,249.5,10,0.5,1,5,3.1010826,8.4954424,887,35,15,31,48.360806,1.5600259,10,2,0.05882353,16,34,3,2,0.05882353,15,0,10.970605,8.7735023,6.5226636,4.4820509,0,274.28299,21,0,0,16,0,0,0,4,1,0,0,24,14.23384,10.53517,10.364505,6.4494896,0,0.49641782,5.5849624,116,1.4583309,1.287087,-1.287087,0.18414296,0.20619448,35.700371,42.653858,6.6995511,0,26.872137,0,0,39.812149,73.529427,16.965525,0,11.365152,0,0,0.84922093,0.55864853,0.044815592,0.15077904,0.44135144,0.10596345,215.36089,141.67224,11.365152,38.237289,111.92592,26.872137,1.286,-1.2869999,1.286,-1.2869999,0.18429238,0.2059052,0.84922093,0.55864853,0.044815592,0.15077904,0.44135144,0.10596345,215.36089,141.67224,11.365152,38.237289,111.92592,26.872137,0.18429238,0.2059052,14.583333,6.2456746,2.6988754,9.1411896,3.8133569,1.6146108,1.6599342,40.02993,16.510071,7.901135,4,0,0,0,13,39.215939,0,0,0,173.69258,33.57169,0,4.2877998,0,18.684622,17.214357,24.098869,0,36.610088,0,152.23372,17.214357,4.2270131,8.4105997,0,55.294712,24.098869,0,15.315264,141.14548,17.214357,17.214357,59.610001,0.76173705,253.59818,360.07571,3.717,2.3623888,-144.38652,-914.6601,148.72406,-8.7357597,8.7357597,-1.37775,63.147251,9.627903,-0.57386589,44.634048,0.017188625,-3.1586709,-0.17883976,4.5924368,0.13906382,4.4545145,45.207912,2.6680992,-144.56511,-912.23462,110.44225,-8.5851297,8.5851297,-1.33312,0.10485328,3753.2629,3.6991765,2.7579038,-129.57875,-889.54962,124.23128,-8.8098602,8.8098602,-1.44635,480.35614,256.77231,223.58385,424.08188,56.274273,330.20917,287.75241,33.188454,42.456764,0.53454566,0.46545434,0.88284886,0.11715115,0.68742573,0.59903973,274.73105,1.0835872,0.02418204,3.8458145,1.5097271,0.5980463,253.125
mol3741,Clc1ccccc1C=N[nH0]1c(S)[nH0][nH0]c1CC[nH0]1c2ccccc2[nH0]c1C,250,14,0.5,1,7,3.5803854,9.2066164,2004,41,20,44,74.507729,1.6933573,17,7,0.14893617,21,47,1,8,0.17021276,25,0,16.269182,11.110366,9.2979774,5.2969289,1,396.90601,27,0,0,19,1,0,0,6,0,0,1,30,18.802753,12.819627,13.13103,7.1935067,0,0.41024774,5.9068904,144,1.2849469,1.7708788,-1.7708788,0.11807557,0.18483146,58.479626,68.533493,18.971661,11.190562,13.166624,0,0,55.51239,90.856468,45.205067,9.4210396,5.6825762,0,0,0.9500047,0.54818791,0.015072366,0.049995292,0.45181209,0.034922928,358.17032,206.67754,5.6825762,18.849201,170.34196,13.166624,1.772,-1.772,1.772,-1.772,0.11794583,0.18453725,0.9500047,0.54818791,0.015072366,0.049995292,0.45181209,0.034922928,358.17032,206.67754,5.6825762,18.849201,170.34196,13.166624,0.11794583,0.18453725,20.280001,9.212018,4.6094184,15.717289,7.0646863,3.5073771,4.1125083,56.455482,27.88452,11.016035,4,0,0,0,16,33.945694,0,0,0,279.97867,48.946854,0,4.0678902,0,53.787209,17.214357,0,7.8414154,82.331604,0,148.93436,0,90.914238,11.0438,0,70.450218,0.69307917,7.8414154,7.7888803,178.45346,0,135.79613,99.690002,0.79969412,377.0195,496.32227,5.0739999,8.0394011,-193.89215,-1459.0653,209.59633,-8.65516,8.65516,-1.15582,57.023853,8.8366385,-1.2495337,39.571457,0.13322894,-3.1294436,0.69165641,3.7151017,0.33220127,4.0757718,40.820992,8.6602345,-194.84601,-1454.98,136.54623,-8.6018496,8.6018496,-1.39836,0.59332055,7333.6069,4.2984805,8.909832,-172.84111,-1422.3795,158.38429,-8.6024504,8.6024504,-1.51126,636.95709,330.46124,306.49585,615.42932,21.527775,585.57733,543.11066,23.965399,42.466686,0.51881242,0.48118758,0.96620214,0.033797842,0.9193356,0.85266441,401.7301,1.0826401,0.10703391,3.8689871,1.9718833,1.2657793,366.60938
mol3745,O=C(Nc1cc2N(C(=O)c3ccccc3)C(Cc2cc1C=Cc1ccccc1)c1ccccc1)c1ccccc1,250,15,0.46666667,0.875,8,3.694119,10.40351,5187,65,30,68,89.224236,1.3121212,28,8,0.10958904,30,73,3,9,0.12328767,40,0,21.904573,20.140863,13.372256,11.758595,0,520.63196,40,0,0,36,0,0,0,2,2,0,0,45,27.312979,24.028522,19.669836,16.698639,0,0.31237534,6.4918532,214,1.2011169,2.5515187,-2.5515187,0.10168368,0.12602551,12.947851,123.17971,0,8.6190128,0,25.899061,0,91.064896,220.58827,0,0,0,27.133842,0.13689101,0.89565742,0.66511804,0.053517196,0.10434257,0.33488196,0.050825372,456.39975,338.92389,27.270733,53.169796,170.64565,25.899061,2.5550001,-2.5510001,2.5550001,-2.5510001,0.10136987,0.12622501,0.89565742,0.66511804,0.053517196,0.10434257,0.33488196,0.050825372,456.39975,338.92389,27.270733,53.169796,170.64565,25.899061,0.10136987,0.12622501,30.044445,14.650364,7.3948789,20.402266,9.8417521,4.9303665,5.0198507,85.834206,35.165794,16.051928,2,0,0,1,32,27.133842,0,0,5.6825762,415.16315,39.298164,0,8.1489697,3.1243138,28.528318,0,0,66.837883,18.868406,0,388.15005,39.268337,5.513495,16.24567,47.724434,0,3.1243138,23.095419,23.524246,407.01846,45.803936,0,49.41,0.69224656,509.56955,752.09039,8.5,3.7321663,-262.16901,-2500.0085,108.61471,-8.2183704,8.2183704,-0.38712001,155.55482,26.440723,-0.56632483,90.96122,0.25026757,-2.1567943,1.490519,9.5128002,1.7126442,26.899296,91.52755,3.4284656,-262.49866,-2471.3586,89.859093,-8.5638504,8.5638504,-0.27989,0.39453897,13180.896,5.031611,3.1723325,-243.08795,-2458.9324,80.956017,-8.3519802,8.3519802,-0.39985999,838.14807,464.8309,373.31717,795.75635,42.391716,1187.6429,952.33209,91.513718,235.31082,0.55459279,0.44540718,0.94942218,0.050577838,1.4169847,1.1362337,556.6994,0.99603766,0.086795717,4.1596589,3.2325621,1.2254817,522.70312
mol3746,O=C(Nc1ccccc1CCc1ccccc1NC(=O)C)C,250,11,0.45454547,0.83333331,6,3.3233581,8.6264458,1141,29,12,42,60.980122,1.4519076,20,9,0.20930232,12,43,2,9,0.20930232,29,0,12.849512,11.033015,7.2700558,5.8618073,0,296.37,22,0,0,18,0,0,0,2,2,0,0,23,15.949383,12.53517,10.558551,7.7708569,0,0.4530769,5.523562,106,1.833728,1.7210463,-1.7210463,0.12907334,0.18949229,93.548317,34.123089,0,17.238026,25.899061,0,0,46.329514,73.529427,0,0,0,27.133842,0.27378201,0.83240849,0.46299312,0.086167157,0.16759153,0.53700686,0.08142437,264.76837,147.26656,27.407623,53.306686,170.80849,25.899061,1.722,-1.722,1.722,-1.722,0.12891985,0.18931475,0.83240849,0.46299312,0.086167157,0.16759153,0.53700686,0.08142437,264.76837,147.26656,27.407623,53.306686,170.80849,25.899061,0.12891985,0.18931475,18.340265,9.333333,6.2040815,13.312138,6.6623597,4.3751779,4.0313749,48.819859,25.10014,8.8489113,2,0,0,2,14,27.133842,0,0,11.365152,221.31892,39.298164,0,3.38854,0,46.53907,47.724434,0,6.37115,37.736813,0,141.14548,0,72.165527,8.8899403,47.724434,0,0,6.37115,41.534996,178.88228,10.517568,66.652031,58.200001,0.69676608,318.07504,425.35077,2.6199999,0.80904078,-157.61502,-1083.8632,-33.08569,-8.7894497,8.7894497,0.15449999,63.354317,9.3081646,-5.7446752,43.708931,0.020768054,-2.8964088,1.2903804,6.0237722,1.9074495,3.0023022,49.453606,2.934782,-157.95699,-1079.214,-23.422951,-8.8215303,8.8215303,-0.02602,0.077217557,4870.5688,4.0538974,0.69084078,-145.39606,-1063.6986,-42.929611,-8.7517004,8.7517004,0.019470001,584.39984,386.01083,198.38899,500.57855,83.821281,664.71069,341.62585,187.62186,323.08484,0.66052526,0.33947477,0.85656857,0.1434314,1.1374245,0.58457553,341.39252,0.98115456,0.15962563,3.3796551,2.1138389,1.3502796,302.0625
mol3749,[S+2]([O-])([O-])(Oc1cc(N)ccc1C=Cc1ccc(N)cc1O[S+2]([O-])([O-])c1ccccc1)c1ccccc1,250,17,0.47058824,0.8888889,9,3.831023,10.061364,4268,57,24,58,99.934196,1.7230034,22,10,0.16393442,24,61,1,11,0.18032786,36,0,20.445986,14.392304,13.418462,8.2081184,0,522.60199,36,0,0,26,0,0,0,2,6,0,2,39,25.760939,17.346724,17.137796,11.882143,0,0.3281796,6.2854023,190,1.3629601,2.7304125,-2.7304125,0.10902596,0.11069903,79.335754,76.776947,57.501617,0,0,8.3692026,0,53.436695,122.54904,0,0,64.033043,9.8901939,13.302238,0.80297667,0.54248571,0.17977417,0.19702333,0.45751429,0.017249161,389.60007,263.21121,87.225479,95.594681,221.98352,8.3692026,2.7260001,-2.73,2.7260001,-2.73,0.10931768,0.11062271,0.80297667,0.54248571,0.17977417,0.19702333,0.45751429,0.017249161,389.60007,263.21121,87.225479,95.594681,221.98352,8.3692026,0.10931768,0.11062271,28.994083,12.901786,8.0126028,23.519951,10.399959,6.4302926,6.7946258,73.241447,39.514553,13.962085,4,0,0,2,22,64.033043,0,0,35.484978,297.33917,63.231903,0,4.5567999,82.885201,96.343376,17.166298,0,6.37115,3.1014678,0,282.29095,35.286369,16.000351,13.91484,96.343376,17.090828,3.1014678,16.858006,5.513495,348.08533,35.286369,17.166298,138.78,0.81113446,485.19473,644.28528,5.224,0.40652922,-275.53528,-2329.5435,-86.9701,-7.9416699,7.9416699,-0.98883998,101.57119,17.910624,-6.9603229,61.614883,0.05778151,-9.9892836,0.66721982,5.6980243,1.223562,15.622652,68.575211,1.3027245,-278.56329,-2299.7007,205.55878,-8.6491003,8.6491003,-1.90223,0.046184894,12744.431,4.9382682,0.9841001,-254.76559,-2273.793,-85.969337,-8.2087297,8.2087297,-0.80324,761.48798,422.09976,339.38824,615.06366,146.42432,1150.6439,926.52997,82.711494,224.11397,0.55430913,0.44569087,0.80771291,0.19228709,1.5110466,1.2167361,513.76105,1.1241019,0.031870291,4.1665969,3.118432,0.7438314,464.90625
mol3755,Clc1ccc(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C(F)(F)F)cc1,251,12,0.5,1,6,3.3664963,8.8699703,1357,38,11,34,66.186821,1.9466712,10,5,0.1388889,11,36,3,6,0.16666667,22,0,12.967957,7.8867512,7.0365338,3.6487174,0,354.72299,24,0,0,14,1,3,0,6,0,0,0,26,17.482763,9.0769854,11.253038,4.982182,0,0.43739632,5.7004399,130,1.6238768,1.9214941,-1.9214941,0.22607069,0.14751212,24.015455,28.026482,23.937576,29.080677,0,0,9.0455017,80.022194,29.581947,18.842079,45.146946,5.6825762,6.6511192,0,0.92874372,0.61968899,0.041107856,0.071256258,0.38031104,0.030148402,278.65335,185.92686,12.333695,21.379198,114.10569,9.0455017,1.919,-1.918,1.919,-1.918,0.22615945,0.14754952,0.92874372,0.61968899,0.041107856,0.071256258,0.38031104,0.030148402,278.65335,185.92686,12.333695,21.379198,114.10569,9.0455017,0.22615945,0.14754952,18.781065,7.3188691,4.2332363,14.089994,5.4169025,3.1026745,3.1801717,41.75893,18.92107,8.1516027,4,0,0,1,12,33.945694,0,0,17.742489,187.32402,49.179329,0,5.0696001,32.897186,28.955841,0,0,0,50.111546,0,94.473274,0,127.52434,8.5704403,0,113.43147,7.7595162,0,16.426689,121.11311,2.7567475,72.474655,80.919998,0.92195725,300.03256,384.74994,3.5567601,1.9442049,-216.7108,-1293.1428,20.14645,-8.7312002,8.7312002,-1.4223599,52.393162,11.555264,2.7584851,35.434731,0.021996994,-2.4403131,-0.75414127,3.2351949,1.0856755,2.9001172,32.676247,2.8676622,-215.3172,-1291.2493,-28.909451,-9.1383104,9.1383104,-1.73015,0.4042311,7263.8252,4.5252028,2.0524299,-191.74634,-1247.4801,-21.946711,-8.809,8.809,-1.63651,563.48108,250.6062,312.87485,537.47632,26.004736,480.9133,600.09399,62.268665,119.18069,0.44474643,0.55525357,0.95384985,0.046150152,0.85346842,1.0649763,322.27481,1.2530922,0.035156149,3.8247972,1.9829316,0.71714842,283.07812
mol3756,Brc1ccc(OC)c(c1)C=C1Sc2[nH0]c3ccccc3[nH0]2C1=O,251,11,0.45454547,0.83333331,6,3.2713223,8.7488203,1179,38,15,34,61.433121,1.8068565,11,3,0.081081077,16,37,2,4,0.10810811,19,0,14.518432,9.6188021,8.5339899,4.3927345,0,387.25699,23,0,1,17,0,0,0,2,2,0,1,26,15.974327,11.275657,11.169035,6.2659864,0,0.46357921,5.7004399,128,1.4165682,1.5188466,-1.5188466,0.17884357,0.22867639,29.458405,72.961472,0,13.166624,0,12.949531,0,93.290039,68.134659,0,0,5.6825762,13.566921,2.503756,0.88867104,0.58764756,0.069785938,0.11132893,0.41235247,0.041542992,277.0112,183.17795,21.753254,34.702785,128.53603,12.949531,1.521,-1.5190001,1.521,-1.5190001,0.17882971,0.22843976,0.88867104,0.58764756,0.069785938,0.11132893,0.41235247,0.041542992,277.0112,183.17795,21.753254,34.702785,128.53603,12.949531,0.17882971,0.22843976,16.467455,6.7188368,3.0178328,13.441977,5.4305496,2.4209867,3.1737967,47.008724,21.769278,9.5021992,2,0,0,0,14,19.249496,0,0,0,234.1572,50.477531,0,4.4397001,10.999887,23.943405,0,0,27.047791,37.627682,0,130.84567,17.643185,83.417061,9.5612497,23.862217,29.684509,0.69307917,9.9797373,7.3433785,123.50229,22.901968,113.5575,44.119999,0.91580147,311.71399,422.8613,4.9380002,3.6401246,-170.28836,-1119.5129,73.125771,-8.5571003,8.5571003,-0.97973001,62.840942,19.071917,-1.9609921,34.050617,0.0057120877,-3.3270478,-0.10342643,3.946485,0.20522417,5.8696342,36.011612,3.8810866,-171.80649,-1117.4135,21.085051,-8.8351002,8.8351002,-0.89374,0.27558878,6267.4395,4.0229573,3.4538896,-157.51588,-1095.3784,47.102901,-8.9094105,8.9094105,-1.10818,573.83063,282.01196,291.81866,526.04578,47.784859,428.94022,443.27255,9.8066883,14.332335,0.49145508,0.50854492,0.91672653,0.083273456,0.74750316,0.77247977,333.07373,1.2540199,0.11941888,3.7441363,1.6099654,1.2938626,308.8125
mol3759,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CNC(=O)NC1=O,251,15,0.46666667,0.875,8,3.6213756,10.068931,3694,83,0,40,77.774765,1.9443691,4,10,0.25,0,40,4,10,0.25,36,0,15.727491,6.5773501,7.9024205,2.5386751,0,573.159,36,0,0,13,0,17,0,3,3,0,0,36,29.137829,7.0165076,15.553549,2.7802567,0,0.30954343,6.1699252,200,3.4612505,4.8471065,-4.8471065,0.094971426,0.065105595,16.745916,4.2653861,6.6995511,25.857038,0,12.949531,55.067947,0,0,0,202.44681,13.566921,27.270733,0.27378201,0.70113426,0.66702038,0.11258977,0.29886574,0.33297959,0.18627597,256.01471,243.55824,41.111435,109.12891,121.58537,68.017479,4.8449998,-4.848,4.8449998,-4.848,0.09494324,0.065181516,0.70113426,0.66702038,0.11258977,0.29886574,0.33297959,0.18627597,256.01471,243.55824,41.111435,109.12891,121.58537,68.017479,0.09494324,0.065181516,34.027779,9.8779297,5.1579232,27.302757,7.8730769,4.0918908,5.9710197,40.722172,29.677828,7.12082,3,0,0,3,26,40.700764,0,0,17.047728,247.42419,50.039154,0,3.7927999,54.032253,35.875549,47.724434,0,0,2.7567475,0,17.214357,0,278.18414,7.3584099,71.586647,254.32193,74.56028,2.7567475,0,17.214357,15.347524,0,87.300003,1.372857,365.14362,417.49359,6.0422001,5.6479011,-500.82571,-3508.9299,-851.90131,-9.9650097,9.9650097,-1.20944,63.920666,19.143263,2.0235579,22.75705,0.32382345,1.4898527,1.2369455,2.5913951,3.3430274,17.868191,20.733492,4.7001734,-496.78644,-3413.2886,-815.72211,-10.38527,10.38527,-1.87001,0.67257482,9541.1406,4.0800228,4.8650002,-453.52756,-3363.3218,-920.66821,-10.09639,10.09639,-1.69695,568.58911,149.80475,418.78433,437.45575,131.13333,725.80402,2030.2665,268.97958,1304.4624,0.26346752,0.73653251,0.76937062,0.23062935,1.2765001,3.5707095,356.23172,1.8384291,0.11597209,3.7477255,1.5760281,1.2762758,311.76562
mol3761,O=[N+]([O-])c1ccc(cc1)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,251,13,0.46153846,0.85714287,7,3.5698037,8.9716797,1684,37,12,35,65.351173,1.8671763,10,7,0.19444445,12,36,4,7,0.19444445,20,0,12.447937,7.7485585,6.7309146,4.1569715,0,346.255,25,0,0,14,0,0,0,4,7,0,0,26,18.560114,9.1209555,11.773765,5.8240647,0,0.41335541,5.7004399,124,1.8039167,2.2943845,-2.2943845,0.121301,0.15167519,62.211941,64.93602,0,8.6190128,0,33.048183,0,2.2085397,24.509808,0,0,0,115.36006,0.13689101,0.52240968,0.45723915,0.37133649,0.47759032,0.54276085,0.10625385,162.48532,142.2153,115.49696,148.54514,168.81516,33.048183,2.2939999,-2.2920001,2.2939999,-2.2920001,0.12118571,0.15183246,0.52240968,0.45723915,0.37133649,0.47759032,0.54276085,0.10625385,162.48532,142.2153,115.49696,148.54514,168.81516,33.048183,0.12118571,0.15183246,21.301775,9.7962961,6.2823148,14.595744,6.5969753,4.1757336,3.8515108,41.32193,16.318069,8.104537,1,0,0,1,13,13.566921,0,0,5.6825762,147.46014,134.84132,0,2.6076,18.01075,26.515633,0,152.80502,30.233366,0,0,123.50229,0,26.70982,8.4222403,45.119064,0,170.81578,6.37115,8.2702427,141.94186,5.2587838,0,166.56,0.90672523,311.03046,381.87424,2.9089999,2.1750681,-216.39728,-1317.8567,34.106701,-10.96232,10.96232,-2.2130699,61.924419,12.020895,-13.881385,43.450024,0.0039032951,-17.541286,2.9895718,4.9391475,1.6240361,-1.4791232,57.331409,2.3624244,-216.91103,-1306.0066,76.896851,-10.68899,10.68899,-2.39411,0.81866592,7779.9268,4.7401242,2.3290138,-195.49092,-1282.0836,-7.0855198,-10.49271,10.49271,-2.2404599,557.37299,270.02402,287.34894,260.42935,296.9436,619.43512,658.60376,17.324909,39.168644,0.48445842,0.51554155,0.46724433,0.53275567,1.1113477,1.1816213,321.40411,1.2379376,0.049657483,4.0497575,1.6241356,0.90244633,279.70312
mol3764,[I-].N(=Cc1ccccc1)c1cc2[N+](CC)(CC)C(Cc2cc1C=Cc1ccccc1)c1ccccc1,252,14,1,0,0,3.6254039,10.001946,3697,59,24,69,86.558174,1.2544663,33,9,0.125,24,72,2,11,0.15277778,46,0,23.175566,19.745676,12.646868,11.0508,0,584.54498,36,0,0,33,0,0,1,2,0,0,0,39,24.089365,22.882257,17.230642,15.037938,0,0.3281796,6.2854023,186,1.4165416e-07,2.6247323,-2.6247323,0.053836748,0.38099125,78.450836,135.45346,14.110898,0,0,0,0,54.167339,208.33337,0,0,0,5.6825762,58.088055,0.88495004,0.588633,0.11504994,0.11504994,0.41136703,0,490.5159,326.27133,63.77063,63.77063,228.0152,0,2.6229999,-2.6240001,2.6229999,-2.6240001,0.053755242,0.38109756,0.88495004,0.588633,0.11504994,0.11504994,0.41136703,0,490.5159,326.27133,63.77063,63.77063,228.0152,0,0.053755242,0.38109756,28.994083,13.875172,6.6045709,23.00721,10.933189,5.1786561,6.9872823,87.634171,40.035831,16.312437,1,1,1,0,31,5.6825762,58.088055,0,0,453.62756,13.399102,0,5.3515701,69.871078,0,17.214357,36.879158,15.927875,35.653934,0,299.93414,39.268337,72.165527,15.1382,69.871078,16.78553,0,19.909843,5.513495,318.80255,72.165527,83.866386,12.36,0.78112108,554.28656,748.34106,9.8319998,7.7531466,-235.69728,-2203.5305,216.02766,-6.63059,6.63059,-0.32885,125.5127,19.854448,4.969903,86.941826,0.048246477,-49.187504,1.2253162,12.865401,6.0746517,4.5774522,81.971924,15.752745,-235.65263,-2192.407,250.72113,-5.83463,5.83463,-0.93981999,6.0827317,18111.086,5.566257,17.535721,-218.08365,-2181.2053,147.95691,-4.2823801,4.2823801,-1.40083,879.80298,478.49033,401.31265,770.22803,109.57493,1255.0801,1053.0443,77.177689,202.03577,0.54386079,0.45613921,0.87545514,0.12454485,1.4265468,1.1969093,586.13483,1.0724366,0.084614292,4.520782,2.7654428,1.3150293,545.0625
mol3765,O=[N+]([O-])c1ccc(c(NC(=O)c2ccccc2)c1)C(=O)O,252,10,0.5,1,5,3.1412194,8.5062332,942,31,12,31,53.448196,1.7241353,10,6,0.1875,12,32,3,6,0.1875,17,0,10.646222,7.6188021,5.8693275,4.1487174,0,286.24298,21,0,0,14,0,0,0,2,5,0,0,22,15.405413,9.1209555,9.9860706,5.9494896,0,0.46827638,5.4594316,104,1.9545867,2.0150633,-2.0150633,0.14552085,0.16249578,26.718348,47.059212,0,8.6190128,10.324173,34.357582,0,36.764713,36.764713,0,0,0,61.064888,7.9044313,0.57840973,0.52860111,0.25584269,0.4215903,0.47139886,0.1657476,155.92599,142.49875,68.969322,113.65108,127.07833,44.681755,2.017,-2.0120001,2.017,-2.0120001,0.14526525,0.16252485,0.57840973,0.52860111,0.25584269,0.4215903,0.47139886,0.1657476,155.92599,142.49875,68.969322,113.65108,127.07833,44.681755,0.14526525,0.16252485,17.355371,8.0222225,4.7333822,11.705837,5.2937498,3.0711286,2.9508464,37.517929,14.76407,7.331224,3,0,0,3,11,13.566921,0,0,5.6825762,134.91307,74.988182,27.133842,2.5453,0,38.100616,0,76.320236,54.095581,0,0,141.14548,0,5.513495,7.4450898,54.810047,0,76.320236,6.37115,23.524246,141.14548,13.004248,0,112.22,0.83265555,269.57706,343.77118,2.506,5.3076715,-170.95123,-1025.6478,-57.36351,-9.9287996,9.9287996,-1.6368099,69.187683,9.503253,-3.5539899,44.046921,0.034545634,-10.827993,2.0287051,3.6981511,0.71238917,9.8761072,47.600914,3.6682358,-171.36531,-1015.0968,-50.484459,-10.00399,10.00399,-1.67854,1.0811676,3809.9658,3.6483216,5.3449078,-156.20741,-1001.707,-75.905487,-9.7795095,9.7795095,-1.64105,477.2757,226.96918,250.30652,278.42404,198.85165,457.79681,503.61673,23.337355,45.819912,0.47555149,0.52444851,0.58336103,0.41663897,0.95918739,1.0551904,277.85818,1.1658108,0.027093899,3.3861988,1.7483876,0.55737591,245.53125
mol3766,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C)C=Cc1ccccc1NC(=O)C,252,12,0.5,1,6,3.4130981,9.0032434,1564,38,12,40,68.422371,1.7105592,15,8,0.19512194,12,41,4,9,0.21951219,25,0,13.554471,10.118802,7.2743688,5.3927345,0,341.323,25,0,0,17,0,0,0,3,5,0,0,26,18.560114,11.698306,11.790602,7.4206867,0,0.41335541,5.7004399,124,1.9534293,2.0165377,-2.0165377,0.14115608,0.161587,53.248085,56.642601,0,8.6190128,12.949531,13.399102,0,57.720928,49.019615,0,0,0,81.429016,0.13689101,0.67609257,0.56520516,0.24482152,0.32390741,0.43479484,0.079085886,225.25024,188.30646,81.56591,107.91454,144.85834,26.348633,2.0150001,-2.016,2.0150001,-2.016,0.1414392,0.16170634,0.67609257,0.56520516,0.24482152,0.32390741,0.43479484,0.079085886,225.25024,188.30646,81.56591,107.91454,144.85834,26.348633,0.1414392,0.16170634,21.301775,9.7962961,6,14.759716,6.6747284,4.0367603,3.9406838,47.231895,20.528105,8.9811373,1,0,0,1,15,13.566921,0,0,5.6825762,199.96654,100.91028,0,3.9402201,0,37.440765,23.862217,101.87002,9.5567245,0,0,105.85911,35.286369,74.922272,9.4161501,38.033447,0,101.87002,9.5567245,26.280993,105.85911,40.545151,66.652031,120.74,0.80243695,333.16479,425.35803,4.0370002,5.8684273,-199.40363,-1337.8293,38.001511,-9.2423601,9.2423601,-1.58245,86.141029,18.194418,-10.455146,37.590584,0.072624981,-3.0906382,1.4915956,4.4739027,1.0528634,24.317909,48.045727,5.9439659,-199.87479,-1328.0291,55.311699,-9.4956903,9.4956903,-1.68407,1.2280788,6009.708,4.1960816,5.8458028,-181.86635,-1309.5043,2.21716,-9.2024498,9.2024498,-1.65922,574.42346,286.9913,287.43219,367.65387,206.76962,578.28748,579.46326,0.44088539,1.1758163,0.49961624,0.50038373,0.64003974,0.35996026,1.0067267,1.0087737,348.39447,1.103768,0.023746254,3.7553504,2.13659,0.57869273,309.23438
mol3769,[S+2]([O-])([O-])([O-])OC.[S+2]([O-])([O-])([O-])OC.[nH0+]1(C)c(ccc2ccccc12)C=Cc1ccc([N+](C)(C)C)cc1,252.5,13,0.84615386,5.5,2,3.4354651,8.8349648,1392,42,16,65,112.20526,1.7262348,30,11,0.16923077,17,65,1,12,0.18461539,47,0,22.038107,15.428204,12.746256,5.4700847,0,526.63098,35,0,0,23,0,0,0,2,8,0,2,35,26.863596,17.372032,16.069828,7.9158163,0,0.31599712,6.129283,170,1.978726e-08,3.1123543,-3.1123543,0.069115095,0.10106219,64.565567,205.11087,29.93824,0,13.399102,0,0,137.98817,24.509808,0,0,0,96.049568,9.8901939,0.79475701,0.46166831,0.18219879,0.20524302,0.53833169,0.023044229,462.11267,268.43774,105.93977,119.33887,313.01376,13.399102,3.1129999,-3.1110001,3.1129999,-3.1110001,0.069065213,0.10125361,0.79475701,0.41951552,0.18219879,0.20524302,0.58048445,0.023044229,462.11267,243.92795,105.93977,119.33887,337.52359,13.399102,0.069065213,0.10125361,33.028572,14.8104,13.385621,29.203138,13.045709,11.758555,10.885018,74.899788,56.116211,13.625364,2,6,2,0,20,105.93977,96.049568,0,0,401.03372,53.124187,0,2.5766001,1.8990928,144.51506,36.69199,0,5.9423227,169.4593,0,181.14894,35.286369,35.653934,13.37534,163.50499,0,0,5.9423227,7.4738488,176.43184,35.286369,221.95764,124.76,0.80015987,581.45154,658.15717,3.7579999,172.16426,-291.23978,-2021.5566,-92.115562,-6.9786501,6.9786501,-4.5922198,135.16205,21.740713,20.794338,94.204132,0.040417165,-190.66731,1.9056721,10.307162,17.117859,6.9639473,73.409798,174.14236,-294.48138,-1988.9164,284.28207,-6.7891002,6.7891002,-4.79354,39.463562,63972.516,11.021571,170.18848,-270.00006,-1966.6439,-105.28023,-6.3584399,6.3584399,-4.7874398,972.82422,562.07092,391.57452,734.34955,238.47464,1749.7268,1218.1884,170.49643,531.53851,0.57777238,0.40251315,0.75486356,0.24513641,1.7986054,1.2522184,568.38245,1.2026113,0.0089044832,10.666682,1.2615288,1.0065463,437.90625
mol3773,Clc1ccc(NN=C(C#N)C2=NC(=O)C=3C=CC=CC=3=N2)cc1,253,13,0.46153846,0.85714287,7,3.4254341,8.7361698,1280,35,6,32,55.861034,1.7456573,9,4,0.11764706,6,34,7,5,0.14705883,20,1,12.449799,8.6188021,6.9850359,4.3987174,0,322.73499,23,0,0,16,1,0,0,5,1,0,0,25,16.233841,10.405413,11.169035,6.357738,0,0.45137304,5.643856,118,1.4999541,1.6520936,-1.6520936,0.17427224,0.16009055,11.219297,36.331627,20.299505,15.318564,11.190562,12.949531,0,73.529427,60.791306,0,42.404037,0,13.566921,0,0.87329668,0.63941932,0.045587651,0.12670335,0.36058068,0.081115693,259.89377,190.29169,13.566921,37.707016,107.30909,24.140093,1.65,-1.653,1.65,-1.653,0.17454545,0.15970962,0.87329668,0.63941932,0.045587651,0.12670335,0.36058068,0.081115693,259.89377,190.29169,13.566921,37.707016,107.30909,24.140093,0.17454545,0.15970962,17.811199,8.3927336,4.5454545,12.183543,5.632587,3.0066023,2.9836898,42.643139,15.176863,8.6366224,5,0,0,1,12,52.095604,0,0,9.4210396,183.0777,44.238747,0,2.811784,0,29.763206,23.862217,47.661102,0,53.41964,0,144.64609,0,41.905392,9.0132704,23.862217,81.293419,0,19.787321,24.145582,141.14548,11.874978,39.148643,89.970001,0.82208347,297.60077,392.58176,3.704,4.9697776,-168.93716,-1030.769,170.75145,-8.8810902,9.1823902,-6.2760201,112.27213,16.10606,2.3695276,48.847706,0.022217916,-5.6179066,-0.65457535,41.255222,38.426167,6.6955042,46.47818,5.6687298,-168.27451,-1029.6586,131.71562,-9.1047297,9.1672897,-6.2357101,0.52237231,6598.1553,4.5215592,4.4290528,-149.64612,-1000.7467,147.12071,-8.9172802,9.2322798,-6.3120499,558.20819,233.49054,324.71762,502.99652,55.211632,385.2594,536.75824,91.227074,151.49883,0.41828579,0.58171421,0.90109134,0.098908678,0.69017154,0.9615736,317.21646,1.1661608,0.068902321,4.2264457,1.4357439,1.1094104,276.75
mol3774,O=C(Nc1ccc(cc1)C=Cc1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1,253,21,0.47619048,0.90909094,11,4.1572266,9.6379004,3900,45,24,54,74.050491,1.3713053,22,8,0.14035088,24,57,3,9,0.15789473,30,0,17.363503,15.547006,10.283033,8.8747854,0,418.496,32,0,0,28,0,0,0,2,2,0,0,35,22.175152,18.760939,15.669836,12.882143,0,0.3597711,6.129283,162,1.0593494,2.2634549,-2.2634549,0.11324284,0.14232372,17.816181,85.307716,0,17.238026,0,25.899061,0,102.45631,147.05885,0,0,0,27.133842,0.27378201,0.87403417,0.65437949,0.064765297,0.1259658,0.34562051,0.061200507,369.87708,276.92279,27.407623,53.306686,146.26099,25.899061,2.2639999,-2.2639999,2.2639999,-2.2639999,0.11307421,0.14222614,0.87403417,0.65437949,0.064765297,0.1259658,0.34562051,0.061200507,369.87708,276.92279,27.407623,53.306686,146.26099,25.899061,0.11307421,0.14222614,25.103674,13.185255,8.0332413,16.699472,8.6453838,5.2137737,4.5116668,67.753448,27.286554,12.860804,2,0,0,2,24,27.133842,0,0,11.365152,325.00406,39.298164,0,6.3615999,0,46.53907,0,0,60.466732,0,0,317.57733,35.286369,5.513495,13.06024,47.724434,0,0,12.7423,41.534996,317.57733,45.803936,0,58.200001,0.69686794,423.18378,600.53845,6.4159999,0.053347915,-214.23148,-1573.7036,56.156551,-8.1722803,8.1722803,-0.41501001,105.77427,9.6688337,-2.4617598,75.437218,0.089449339,-5.0743904,1.9023342,6.0110946,0.38061845,12.665342,77.898979,2.114619,-214.50673,-1560.6608,54.029812,-8.6100903,8.6100903,-0.33915001,0.032056984,21217.033,7.1202736,0.069756716,-198.00421,-1546.1202,49.313629,-8.2585497,8.2585497,-0.50611001,774.05719,403.00873,371.04846,708.06128,65.995895,912.41174,840.05371,31.960272,72.358055,0.52064466,0.47935537,0.91474026,0.085259721,1.1787394,1.0852605,462.08752,0.99199051,0.0071593891,7.237637,1.3447524,0.6123994,421.875
mol3775,[O-][N+](=Nc1ccc(N=Nc2ccccc2)cc1)c1ccc(N=Nc2ccc(N=Nc3ccccc3)cc2)cc1,253,27,0.48148149,0.9285714,14,4.4935393,10.203305,7176,54,30,61,92.460762,1.5157503,22,8,0.12307692,30,65,4,12,0.18461539,31,0,20.687662,16.701706,12.056897,9.2854691,0,510.561,39,0,0,30,0,0,0,8,1,0,0,43,26.70225,20.175152,19.208643,13.531973,0,0.31356117,6.4262648,198,0.88447553,2.2039032,-2.2039032,0.10747159,0.088716619,31.209358,134.0358,0,0,6.6995511,0,0,147.05885,100.60304,56.526237,26.386564,0,0,0,0.98666805,0.65783471,0,0.013331925,0.34216532,0.013331925,495.81985,330.57468,0,6.6995511,171.9447,6.6995511,2.2019999,-2.204,2.2019999,-2.204,0.10762943,0.088929221,0.98666805,0.65783471,0,0.013331925,0.34216532,0.013331925,495.81985,330.57468,0,6.6995511,171.9447,6.6995511,0.10762943,0.088929221,30.457544,16.588648,10.344046,19.559851,10.517595,6.4981275,5.2749381,77.071449,29.628553,15.040709,8,0,0,0,22,82.912804,0,0,0,347.7869,56.160221,0,10.8585,0,3.9240644,0,26.836138,0,116.64105,0,388.15005,0,22.05398,15.01134,3.9240644,116.64105,26.836138,0,22.05398,388.15005,0,0,115.27,0.73648626,502.51941,693.23901,9.2950001,4.5639887,-264.91885,-2019.0275,349.77469,-9.1474705,9.1474705,-1.13179,113.51475,4.0249906,-5.4314485,78.076767,0.089147814,-1.6361135,0.42689368,8.0950413,0.54300886,22.801907,83.508217,4.2252746,-265.25452,-2025.7543,281.90775,-9.0257797,9.0257797,-1.24419,0.89638275,36021.629,8.3995857,4.6887317,-237.45221,-1983.1635,294.51147,-8.9901199,8.9901199,-1.23668,916.63812,497.2261,419.41205,907.50543,9.1327257,1094.8918,924.38416,77.814064,170.50775,0.54244536,0.45755464,0.99003673,0.0099632833,1.1944647,1.0084504,546.89258,1.0514498,0.009083339,8.7736616,1.3381755,0.83618742,485.57812
mol3779,O=C1N(C(=O)c2ccccc21)c1[nH0][nH]c2[nH0]cccc21,253.5,9,0.44444445,0.80000001,5,2.920022,8.3711786,729,35,15,28,47.302967,1.6893917,8,1,0.032258064,16,31,2,1,0.032258064,13,0,10.199589,7.5414519,6.0407801,3.782692,0,264.24399,20,0,0,14,0,0,0,4,2,0,0,23,13.68987,8.9911995,9.7708569,5.3914113,0,0.51481563,5.523562,114,1.560933,1.7126675,-1.7126675,0.15624756,0.15561974,16.745916,36.483322,0,31.000139,0,25.899061,0,49.019615,24.509808,0,9.4210396,5.6825762,31.009195,0,0.72759432,0.52070284,0.15968867,0.27240568,0.47929719,0.112717,167.17984,119.64223,36.691772,62.590836,110.12843,25.899061,1.715,-1.714,1.715,-1.714,0.15626822,0.15577596,0.72759432,0.52070284,0.15968867,0.27240568,0.47929719,0.112717,167.17984,119.64223,36.691772,62.590836,110.12843,25.899061,0.15626822,0.15577596,13.648394,5.3252597,2.1176472,8.7360535,3.3198056,1.2947626,1.4500999,35.978344,14.621656,7.1412444,4,0,0,1,10,42.237457,0,0,9.4210396,121.77609,48.280186,0,1.7585,3.1243138,43.966103,16.663008,0,54.095581,0,0,127.36174,0,2.3279202,7.1470699,47.724434,33.448536,19.787321,6.37115,6.6161942,123.07346,10.517568,0,78.949997,0.81193137,229.77068,325.45114,2.3335299,4.1982203,-146.00725,-892.13159,92.073807,-8.8097095,8.8097095,-1.2041301,53.634045,19.634127,-3.2856853,30.684999,0.00035157532,-3.9913857,0.55711389,2.7555478,0.49097246,0.0019066788,33.970684,4.7532701,-146.27792,-890.22974,36.635818,-8.9408703,8.9408703,-1.22496,0.70507169,2918.9802,3.3236327,3.9153893,-130.77728,-867.18872,39.826859,-8.6891003,8.6891003,-1.26765,449.04248,261.33557,187.70692,356.34244,92.700058,448.19049,321.72968,73.628639,126.46082,0.58198404,0.41801596,0.79356062,0.20643941,0.99810266,0.71647936,253.81743,1.1066363,3.2798466e-06,3.4730654,1.6276774,0.0062898421,238.78125
mol3784,FC(F)(F)C1=NNC(=O)C1=NNc1cccc([N+](=O)[O-])c1,254,10,0.5,1,5,3.2246063,8.4832811,978,30,6,27,58.533489,2.167907,6,4,0.14285715,6,28,4,5,0.17857143,18,0,10.00968,5.309401,5.3256207,2.5713673,0,301.18399,21,0,0,10,0,3,0,5,3,0,0,22,15.620955,6.2151785,9.7867126,3.588335,0,0.46827638,5.4594316,108,1.8693678,2.1438181,-2.1438181,0.2043763,0.12314332,31.209358,21.089579,0,30.637129,0,19.649082,9.0455017,12.254904,12.254904,0,58.44334,3.8753545,47.497971,0,0.67446399,0.54613775,0.20887105,0.32553604,0.45386225,0.11666498,165.88922,134.32648,51.373325,80.067909,111.63065,28.694584,2.1440001,-2.142,2.1440001,-2.142,0.20429105,0.1232493,0.67446399,0.54613775,0.20887105,0.32553604,0.45386225,0.11666498,165.88922,134.32648,51.373325,80.067909,111.63065,28.694584,0.20429105,0.1232493,17.355371,7.0507812,4.4875345,12.3142,4.9091597,3.0792651,2.8786845,31.177757,13.702242,6.1675262,3,0,0,2,9,32.409,0,0,18.842079,112.03342,73.678787,0,1.4108,17.888229,43.505638,23.862217,50.935009,0,33.326015,0,70.572739,0,50.393833,6.57868,30.947832,78.206352,76.582748,0,23.401724,70.572739,10.772279,0,111.67,1.0139096,245.95712,297.05212,1.95276,2.0422368,-208.51491,-1112.2616,-54.619862,-9.5749798,9.5749798,-1.79212,65.683136,27.30718,0.58625066,28.46167,0.0019028045,-10.714354,0.27767721,2.7745628,0.96425962,6.8601456,27.875418,1.896976,-208.06837,-1106.5525,-66.528938,-9.7596903,9.7596903,-1.9165601,0.94676566,4513.1738,3.871017,1.7843604,-185.83783,-1068.6602,-87.185783,-9.5395298,9.5395298,-1.9897799,457.60861,186.99333,270.6153,316.21356,141.39505,400.9137,579.65796,83.621948,178.74423,0.40863159,0.59136844,0.69101316,0.30898684,0.87610608,1.2667111,253.7542,1.359843,0.0078721913,3.3626904,1.7006072,0.29835594,221.48438
mol3789,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=Cc1cccc(OC)c1O)C=Cc1cccc(OC)c1O,254,16,0.5,1,8,3.7418618,9.9028711,3629,57,18,54,88.286263,1.6349308,20,12,0.21428572,18,56,4,14,0.25,34,0,18.166548,13.928204,9.81357,6.9641018,0,464.42999,34,0,0,24,0,0,0,2,8,0,0,36,24.827698,16.258783,16.260458,9.8989792,0,0.33644459,6.1699252,172,1.6363505,2.9488597,-2.9488597,0.096534707,0.12099415,54.412395,101.505,33.834076,0,20.648346,13.399102,0,61.274521,73.529427,0,0,0,67.862099,20.542593,0.72606248,0.49933973,0.19777001,0.27393752,0.50066024,0.076167502,324.55542,223.20863,88.404686,122.45213,223.79892,34.047447,2.948,-2.9460001,2.948,-2.9460001,0.096675709,0.12118126,0.72606248,0.49933973,0.19777001,0.27393752,0.50066024,0.076167502,324.55542,223.20863,88.404686,122.45213,223.79892,34.047447,0.096675709,0.12118126,28.569445,13.5168,7.2874198,20.39813,9.5447054,5.1060195,5.7262988,64.191856,28.208139,12.143089,2,0,0,2,20,0,0,0,0,277.90903,120.10279,27.133842,5.2722001,72.770226,14.171232,0,101.87002,12.7423,70.767738,0,141.14548,70.572739,26.487207,12.69244,14.171232,72.770226,101.87002,33.716011,5.513495,141.14548,70.572739,70.767738,150.56,0.80107194,447.00754,579.76062,6.342,8.9622583,-273.89856,-2089.366,-38.053391,-8.78759,8.78759,-1.6542799,132.3017,21.752342,-3.6610689,73.401047,0.064445421,-10.907307,2.807023,6.7286506,3.0855405,27.548187,77.062119,8.3936567,-274.62823,-2060.3857,-31.724159,-8.8041601,8.8041601,-1.56446,2.3412335,13640.459,5.4194393,8.3360786,-252.25407,-2058.6516,-61.91235,-8.7337704,8.7337704,-1.76072,748.14874,459.92914,288.2196,551.53119,196.61752,1355.8711,849.09491,171.70953,506.77615,0.61475629,0.38524371,0.7371946,0.2628054,1.8123015,1.134928,461.85056,1.114242,0.016168846,5.4782667,2.1863885,0.69659871,416.8125
mol3791,S1C2=C(N(c3ccccc3)C1=C(C(=O)C)C(=O)C)C(=O)c1ccccc1C2=O,254,10,0.5,1,5,3.0823662,9.3877163,1736,53,12,43,68.61853,1.5957798,15,5,0.10869565,12,46,6,6,0.13043478,28,0,16.001104,12.696153,9.4500961,6.7380338,0,389.431,28,0,0,22,0,0,0,1,4,0,1,31,19.999271,14.714814,13.413591,9.287694,0,0.39893496,5.9541965,154,1.6955903,1.9219477,-1.9219477,0.10740996,0.15201703,36.708946,60.15678,0,16.917038,16.917038,0,0,62.005161,105.54494,0,0,0,54.267685,0,0.79806763,0.6292389,0.1539432,0.2019324,0.37076107,0.047989205,281.33289,221.81779,54.267685,71.184723,130.6998,16.917038,1.92,-1.92,1.92,-1.92,0.10729167,0.15208334,0.79806763,0.6292389,0.1539432,0.2019324,0.37076107,0.047989205,281.33289,221.81779,54.267685,71.184723,130.6998,16.917038,0.10729167,0.15208334,21.240376,8.6257086,3.7647583,15.394655,6.1713886,2.6688175,3.3930857,55.929893,24.490105,10.776995,4,0,0,0,16,54.267685,0,0,0,231.66418,55.908794,0,3.6921999,3.1243138,22.750444,47.724434,0,54.095581,8.6149626,0,158.78867,0,101.62832,10.703,95.448868,0,3.1243138,14.986113,2.7567475,158.78867,22.750444,98.871574,71.519997,0.78905481,352.51761,493.54111,3.9219999,4.7024236,-203.92963,-1566.6808,-6.4601698,-8.2582598,8.2582598,-1.77741,112.48882,30.356564,-1.2787418,48.840164,0.3837449,-3.4522109,-5.8405795,8.3316545,1.3230668,30.417265,50.118908,5.2124128,-205.81578,-1558.7625,-35.698608,-8.7405701,8.7405701,-1.5804501,0.43711367,5467.354,3.7469106,4.7652655,-188.98132,-1532.7496,-32.3111,-8.4777098,8.4777098,-1.78093,590.01215,313.47314,276.539,478.05884,111.9533,601.86847,530.9549,36.934151,70.913567,0.53129947,0.46870053,0.81025255,0.18974745,1.020095,0.89990497,376.34833,1.1068294,0.083395526,3.434248,2.3348331,0.99175185,351.84375
mol3792,OC1CCC2(C)C3CCC4(C)C(CCC4(O)C(O)C)C3CCC2(C)C1,254.5,11,0.45454547,0.83333331,6,3.1145928,9.0151243,1278,59,0,63,74.285004,1.1791271,38,8,0.12121212,0,66,0,8,0.12121212,66,0,16.592354,15.250712,10.659056,9.9190512,0,350.543,25,0,0,22,0,0,0,0,3,0,0,28,18.250711,15.250712,11.573751,9.9190512,0,0.43513325,5.8073549,152,1.6681539,1.8689053,-1.8689053,0.11252303,0.20962407,140.75774,18.34063,0,0,30.972517,0,0,97.059494,56.243034,0,0,0,0,23.30262,0.85198069,0.4816381,0.063550979,0.14801933,0.51836193,0.084468342,312.40091,176.60515,23.30262,54.275139,190.07089,30.972517,1.875,-1.869,1.875,-1.869,0.112,0.20973782,0.85198069,0.4816381,0.063550979,0.14801933,0.51836193,0.084468342,312.40091,176.60515,23.30262,54.275139,190.07089,30.972517,0.112,0.20973782,18.367348,5.5104165,2.1797709,18.367348,5.5104165,2.1797709,4.0484695,66.464134,41.541866,9.8471003,3,0,0,3,22,0,0,0,0,283.45291,0,40.700764,3.892,76.155678,0,12.937299,0,13.232388,0,0,0,169.81564,133.30406,9.89814,0,76.155678,13.232388,12.937299,0,169.81564,0,133.30406,60.689999,0.67241383,366.67603,521.32031,4.467,1.0714966,-186.64262,-1727.8972,-187.97372,-10.08654,10.08654,3.05777,135.49535,29.39653,-0.97485012,58.286091,0,-0.85532659,0.92467642,15.438127,0.67910266,31.449917,59.260944,1.2518203,-187.25027,-1696.3798,-101.85356,-10.62397,10.62397,2.68701,0.3320505,5211.9946,3.8559494,0.98823583,-176.75359,-1703.8674,-173.95352,-10.25774,10.25774,2.6435399,558.02069,424.57806,133.44264,450.89395,107.12675,796.08386,249.4043,291.13541,546.67957,0.76086438,0.23913564,0.80802369,0.19197631,1.4266207,0.4469445,381.5051,0.93466449,0.11843614,3.4851153,1.6108081,1.1993868,375.04688
mol3794,O=C(N)NN=CC(=NNC(=O)N)C,254.5,9,0.44444445,0.80000001,5,3.049191,7.037127,314,11,0,23,41.703228,1.8131839,10,8,0.36363637,0,22,4,10,0.45454547,18,0,6.9429746,3.0773504,3.2032931,0.78867513,0,186.175,13,0,0,5,0,0,0,6,2,0,0,12,10.267585,3.4391575,6.0197444,0.98559856,0,0.5894835,4.5849624,52,3.2748437,2.0193455,-2.0193455,0.16524717,0.17363618,12.796158,27.710854,0,51.714077,0,0,34.881084,18.747677,0,0,18.842079,34.884552,0,13.302238,0.60978782,0.40293622,0.22635795,0.39021221,0.59706378,0.16385426,129.81085,85.776543,48.18679,83.067871,127.10217,34.881084,2.0179999,-2.02,2.0179999,-2.02,0.1655104,0.17376238,0.60978782,0.40293622,0.22635795,0.39021221,0.59706378,0.16385426,129.81085,85.776543,48.18679,83.067871,127.10217,34.881084,0.1655104,0.17376238,13,7.4081631,9.9173555,9.5579996,5.2919998,6.9120002,3.8908412,23.67193,12.84807,4.329412,4,0,0,4,2,45.975922,0,0,54.327057,49.707954,41.580635,0,-1.3153,101.57083,12.41666,17.214357,0,0,33.326015,0,0,0,81.050446,4.7039199,47.724434,33.326015,35.776459,0,65.794373,0,12.41666,50.540371,134.96001,0.85559839,212.87872,217.59625,-1.302,4.652988,-115.30304,-542.81226,-1.31341,-9.2193298,9.2193298,-0.20631,24.112663,13.364621,-10.706285,1.0391737,0.054971319,-5.6499,0.91134042,0.4393248,3.6485894,8.3032303,11.74546,4.2523179,-115.67245,-544.80524,-12.93385,-9.6032104,9.6032104,-0.34218001,0.36847705,2137.5513,3.3884227,4.4511013,-99.98864,-522.24146,-7.3549399,-9.0222502,9.0222502,-0.72296,395.19324,258.65433,136.53893,241.85742,153.33582,521.96442,275.80862,122.11539,246.15578,0.65450084,0.34549913,0.61199784,0.38800213,1.3207828,0.69790828,207.93517,1.1492283,0.018591426,3.1033351,1.420246,0.42314091,162
mol3796,Oc1cccc(O)c1Cc1c(O)cccc1O,255,8,0.5,1,4,2.7837698,7.8977685,500,26,12,29,41.756184,1.4398683,12,6,0.2,12,30,0,6,0.2,18,0,8.960063,7.1712084,5.0895677,4.1951408,0,232.235,17,0,0,13,0,0,0,0,4,0,0,18,12.413849,8.4138489,8.0922241,5.7828231,0,0.54234898,5.1699252,86,1.9876434,1.6776339,-1.6776339,0.12954327,0.21427086,21.649164,59.426395,0,0,41.296692,0,0,49.019615,24.509808,0,0,0,0,31.070162,0.68116373,0.4608483,0.13688993,0.31883627,0.53915167,0.18194632,154.60498,104.59959,31.070162,72.366852,122.37225,41.296692,1.675,-1.678,1.675,-1.678,0.12955225,0.21394518,0.68116373,0.4608483,0.13688993,0.31883627,0.53915167,0.18194632,154.60498,104.59959,31.070162,72.366852,122.37225,41.296692,0.12955225,0.21394518,13.432098,5.7600002,3.0625,9.936574,4.1733589,2.1822677,2.4393463,34.089516,13.118484,6.2535958,4,0,0,4,9,0,0,0,0,115.07654,33.834076,54.267685,2.0997701,101.54091,0,0,0,6.37115,18.868406,0,105.85911,0,20.973713,6.23492,0,101.54091,0,27.344862,0,124.72751,0,0,80.919998,0.76806974,226.97183,302.36185,2.714,2.3394704,-134.90591,-796.37598,-126.23346,-8.8648701,8.8648701,0.48859999,45.617664,3.5996392,0.075835921,36.663002,0.016540414,-6.6526604,0.64148772,3.8563159,0.11832533,0.84068036,36.587166,2.2463923,-135.32234,-791.82709,-137.9097,-8.6635103,8.6635103,0.33515,0.63881183,1899.3535,2.8598225,1.9659606,-125.7333,-781.73438,-126.16333,-8.8977604,8.8977604,0.42598,423.80951,275.43002,148.37949,280.11932,143.69017,461.34528,248.98079,127.05053,212.3645,0.64989108,0.35010892,0.66095573,0.33904424,1.0885676,0.58748275,244.78934,1.0836278,0.18565375,2.6748023,1.5437626,1.1525069,214.3125
mol3801,S1c2[nH0][nH0]c([nH0]2NC1(C)c1ccc([N+](=O)[O-])cc1)C(F)(F)F,255,11,0.45454547,0.83333331,6,3.2574308,8.6073246,1051,36,11,30,66.788445,2.2262814,8,4,0.125,11,32,1,4,0.125,20,0,11.773391,6.309401,6.7698479,2.8213673,0,331.27798,22,0,0,11,0,3,0,5,2,0,1,24,16.120956,7.1378284,10.205144,3.7103434,0,0.46637034,5.5849624,124,1.6493287,1.8835448,-1.8835448,0.24088676,0.13715075,37.305965,21.089579,8.6190128,0,13.166624,17.890114,9.0455017,45.466026,19.760618,18.842079,35.725906,3.8753545,33.931049,0,0.70569175,0.5953548,0.14281774,0.29430825,0.4046452,0.15149051,186.80919,157.60103,37.806404,77.908646,107.1168,40.102242,1.8839999,-1.883,1.8839999,-1.883,0.24097665,0.1370154,0.70569175,0.5953548,0.14281774,0.29430825,0.4046452,0.15149051,186.80919,157.60103,37.806404,77.908646,107.1168,40.102242,0.24097665,0.1370154,16.84375,5.8171744,3.1653478,13.397515,4.5730028,2.4672329,2.784858,36.369343,18.530657,7.1205196,2,0,0,1,13,18.842079,0,0,9.4210396,163.41103,64.987785,0,3.1222,0,60.076431,0,50.935009,5.513495,0.69307917,7.7595162,70.572739,0,113.18264,7.0925102,7.0856161,79.982925,59.387604,5.513495,20.644976,70.572739,0,65.545555,88.559998,1.002642,264.71783,330.40506,3.4637599,5.7149534,-209.75931,-1217.4521,9.2672901,-9.48592,9.48592,-1.84439,51.637691,12.880055,4.7922511,32.640091,0.017318422,-7.8524408,-2.1482568,7.2515612,0.52902591,0.9969244,27.847839,5.4506297,-210.79352,-1216.2706,-24.114161,-10.37079,10.37079,-1.82529,1.0788835,4757.9082,3.7897604,5.8742261,-187.62888,-1170.3832,-31.586081,-9.9457903,9.9457903,-1.97435,479.87411,175.34032,304.53381,368.29327,111.58085,330.34116,573.43713,129.19348,243.09599,0.36538815,0.63461185,0.76747894,0.23252109,0.68839127,1.1949741,282.86438,1.3492295,0.095923692,3.1065969,1.5849595,0.96216124,245.53125
mol3805,O1c2[nH0]c3ccccc3[nH0]c2Oc2ccccc12,256,9,0.44444445,0.80000001,5,2.9184971,8.0392256,569,30,16,26,40.908463,1.5734024,8,0,0,17,29,0,0,0,12,0,9.3297262,7.6188021,5.6156244,3.9047005,0,236.23,18,0,0,14,0,0,0,2,2,0,0,21,11.949383,9.1209555,8.8989792,5.6329932,0,0.55642158,5.3923173,102,1.4757867,1.3690097,-1.3690097,0.16425203,0.20818612,0,47.52219,16.917038,0,25.899061,0,0,49.019615,49.019615,0,0,11.365152,5.0075121,0,0.79354489,0.55878776,0.079964101,0.20645513,0.44121227,0.12649103,162.47845,114.4119,16.372663,42.271725,90.338295,25.899061,1.368,-1.37,1.368,-1.37,0.16447368,0.2080292,0.79354489,0.55878776,0.079964101,0.20645513,0.44121227,0.12649103,162.47845,114.4119,16.372663,42.271725,90.338295,25.899061,0.16447368,0.2080292,11.795918,4.8355556,2.1768708,7.9101439,3.1583741,1.3942435,1.3879552,33.778343,15.217656,6.6652045,2,0,0,0,8,11.365152,0,0,0,126.46796,61.222717,0,3.5278001,21.999775,33.57106,0,0,0,0,0,145.43375,0,20.116058,6.6128001,0,55.570835,0,20.116058,4.2882738,141.14548,0,0,44.240002,0.77417779,204.75018,305.1366,2.5455301,0.55481976,-128.09116,-748.61725,58.42012,-9.0095701,9.0095701,-0.86631,63.92046,7.8068142,5.2745934,51.428341,4.8753336e-05,-1.8546684,1.1139647,3.5710416,0.17306733,0.00025088561,46.153748,0.82374448,-128.33736,-749.19043,8.6814899,-8.8223495,8.8223495,-0.91172999,0.0062917313,2499.3564,3.2527192,0.47520205,-116.71448,-730.9751,22.97378,-9.0997496,9.0997496,-0.99831003,433.01718,228.87973,204.13747,358.44104,74.576164,313.10745,279.66833,24.742262,33.439137,0.52856958,0.47143039,0.82777554,0.17222449,0.7230832,0.64585966,225.82841,1.0545247,6.0680144e-08,3.6432438,1.4084089,0.00089745264,224.01562
mol3807,S(N)CC1=Cc2ccccc2OC1=O,256,8,0.5,1,4,2.6791985,7.3102765,295,20,6,23,40.29332,1.7518834,9,3,0.125,6,24,2,3,0.125,16,0,8.21245,5.5938582,5.1937585,3.0082538,1,207.25299,14,0,0,10,0,0,0,1,2,0,1,15,9.9662552,6.5520415,6.8088617,4.2079082,0,0.61744827,4.9068904,70,1.9436377,1.1338001,-1.1338001,0.26073644,0.24435034,23.625227,29.78545,17.238026,0,0,14.708499,0,24.509808,60.118137,0,0,0,25.114428,0,0.79588407,0.56249416,0.1287262,0.2041159,0.43750584,0.075389706,155.27664,109.74237,25.114428,39.822926,85.357201,14.708499,1.1339999,-1.133,1.1339999,-1.133,0.26102293,0.24448366,0.79588407,0.56249416,0.1287262,0.2041159,0.43750584,0.075389706,155.27664,109.74237,25.114428,39.822926,85.357201,14.708499,0.26102293,0.24448366,10.515555,4.6799998,2.3431952,8.2997494,3.6203835,1.7849011,2.1463056,29.205137,14.332863,5.6583381,2,0,0,1,9,13.566921,0,0,0,124.59753,25.670774,20.13512,1.3679,42.291321,7.7454643,23.862217,17.233564,3.185575,3.185575,0,70.572739,17.643185,37.224445,5.6700401,23.862217,10.999887,0,11.614578,31.291433,70.572739,42.622211,31.981016,52.32,0.81197733,195.09958,255.24481,1.877,4.5471959,-106.06066,-555.54095,-31.72625,-8.4294701,8.4294701,-0.94037002,37.946785,12.140334,-0.11914711,25.114628,0.0078793922,-4.7079229,0.29349473,1.8025626,0.27612737,-1.4121151,25.233774,4.1379561,-107.78429,-554.49438,-39.444099,-9.2581196,9.2581196,-1.0622801,0.67086422,1833.6849,2.9744861,3.8300395,-97.951286,-538.646,-39.72102,-9.0772495,9.0772495,-1.1324,399.91495,221.38052,178.53444,326.90128,73.01368,251.04552,202.27951,42.846092,48.766003,0.55356902,0.44643101,0.81742698,0.18257302,0.62774724,0.50580633,215.86446,1.1190578,0.032289274,3.1121824,1.3279614,0.5592348,185.20312
mol3812,O=C(NC1CCCCC(NC(=O)C)CCCC1)C,256.20001,11,0.45454547,0.83333331,6,3.203794,8.0202961,675,22,0,44,60.700588,1.3795588,26,6,0.13636364,0,44,2,6,0.13636364,42,0,11.628052,9.8115549,7.1185918,5.6329932,0,254.37399,18,0,0,14,0,0,0,2,2,0,0,18,13.380469,9.9662552,8.575387,5.7876935,0,0.50325835,5.1699252,80,2.3133478,1.5889688,-1.5889688,0.13723834,0.22245069,137.62576,8.5307722,0,17.238026,25.899061,0,0,34.805252,34.805252,0,0,0,27.133842,0.27378201,0.81381595,0.33885485,0.095726505,0.18618406,0.66114515,0.090457559,233.00507,97.018127,27.407623,53.306686,189.29362,25.899061,1.586,-1.59,1.586,-1.59,0.13745271,0.22201258,0.81381595,0.33885485,0.095726505,0.18618406,0.66114515,0.090457559,233.00507,97.018127,27.407623,53.306686,189.29362,25.899061,0.13745271,0.22201258,16.055555,8.9917355,7.9338841,14.444148,8.0360003,7.0560002,6.4485097,45.780617,31.659382,7.3497949,2,0,0,2,12,27.133842,0,0,11.365152,198.68396,25.899061,0,2.1301999,36.0215,10.517568,55.68837,0,0,0,0,0,150.94725,66.652031,7.21454,47.724434,0,36.0215,7.9639373,0,150.94725,10.517568,66.652031,58.200001,0.67483884,286.31177,376.94037,2.2219999,6.1372948,-139.06345,-972.4472,-108.18914,-9.9414902,9.9414902,1.4093699,42.123695,24.632439,-5.5293193,17.914577,0.00081015681,0.45523936,0.46885175,4.3386946,0.74241734,-5.2316751,23.443895,5.6320686,-139.56323,-960.52838,-81.101898,-10.20779,10.20779,1.2266901,0.94422525,3598.0969,3.7609718,5.9269371,-128.94911,-961.03485,-118.85294,-9.51161,9.51161,1.16561,494.50644,406.78024,87.726173,414.57803,79.928406,645.1535,139.4846,319.05408,505.66888,0.82259852,0.17740148,0.83836728,0.1616327,1.3046412,0.28206834,300.34399,0.91357666,0.096358478,3.3665249,1.3419399,1.0450252,278.4375
mol3814,Brc1[nH0]c(N)cc(N)c1C#N,256.5,6,0.5,1,3,2.2301922,6.6278219,146,15,6,16,28.880585,1.8050365,5,3,0.1875,6,16,0,3,0.1875,9,1,7.0904388,3.0773504,3.5575016,1.3273503,0,213.03799,11,0,1,6,0,0,0,4,0,0,0,11,8.4307213,3.7236147,5.1470656,1.8914115,0,0.68403846,4.4594316,52,2.5669193,1.0397207,-1.0397207,0.12200396,0.2895689,6.6995511,4.2653861,74.917877,0,0,0,0,55.879753,0,0,17.742489,5.6825762,6.6511192,6.6511192,0.89363647,0.5188365,0.10636354,0.10636354,0.48116353,0,159.50507,92.607056,18.984816,18.984816,85.88282,0,1.039,-1.04,1.039,-1.04,0.12223291,0.28942308,0.89363647,0.5188365,0.10636354,0.10636354,0.48116353,0,159.50507,92.607056,18.984816,18.984816,85.88282,0,0.12223291,0.28942308,9.090909,3.5999999,1.9753087,7.782414,3.0292165,1.6367083,2.143147,21.343966,7.4160352,4.3911276,2,0,0,2,4,23.425066,0,0,35.484978,81.941391,24.633333,0,0.953484,65.794373,16.78553,0,47.661102,3.185575,0,0,20.269461,0,51.038761,4.62008,0,47.844887,0,19.787321,7.7109447,83.437561,0,45.954094,88.720001,1.0465883,178.48987,203.55473,0.63099998,5.8560205,-87.483681,-380.8826,67.207191,-9.0542898,9.0542898,-0.39394999,39.4468,10.675589,-1.2600458,16.10767,8.3811356e-05,-2.6811054,-0.0012717751,1.3543969,0.43328726,11.310331,17.367716,5.3494682,-87.30722,-380.76791,60.940208,-9.5211897,9.5211897,-0.87106001,0.5026862,1244.5699,2.4170249,5.1340442,-77.592102,-366.77295,67.777443,-9.2083998,9.2083998,-0.83050001,344.86353,164.03546,180.82805,313.08951,31.774006,170.43285,188.06117,16.792582,17.628321,0.47565329,0.52434671,0.90786499,0.09213502,0.49420378,0.54532057,180.57843,1.3394667,8.5544087e-07,2.0997806,1.5748545,0.0019420881,159.04688
mol3815,O=C1C=C(NCCNc2[nH0]c[nH0]c3[nH0]([nH0]cc32)C)C(=O)c2ccccc12,257,14,0.5,1,7,3.5860054,9.0715656,1868,43,15,42,69.908905,1.6644977,16,6,0.13333334,16,45,3,6,0.13333334,26,0,14.061016,10.455666,8.1513615,4.4433756,1,348.366,26,0,0,18,0,0,0,6,2,0,0,29,18.095648,11.982763,12.647867,6.0412416,0,0.42228913,5.8579812,140,1.2237303,2.216157,-2.216157,0.092269301,0.12959597,96.153023,51.246323,53.930901,19.649082,8.458519,0,0,0,49.019615,0,9.4210396,11.365152,27.407623,0,0.8554076,0.29760614,0.11869776,0.1445924,0.70239383,0.025894646,279.41998,97.213432,38.772778,47.231297,229.43785,8.458519,2.2149999,-2.2149999,2.2149999,-2.2149999,0.092099324,0.12957111,0.8554076,0.29760614,0.11869776,0.1445924,0.70239383,0.025894646,279.41998,97.213432,38.772778,47.231297,229.43785,8.458519,0.092099324,0.12957111,19.322235,8.56633,4.0775623,13.29006,5.7959595,2.726527,2.9626403,50.552689,25.347313,9.5726185,5,0,0,2,13,47.920033,0,0,11.365152,205.25659,45.997715,0,1.6871001,18.01075,81.396606,0,36.879158,54.095581,2.7567475,0,126.50408,0,35.225109,9.6263399,47.724434,52.010635,18.01075,9.1278973,24.626945,122.21581,48.254379,32.897186,101.8,0.77603173,326.65128,448.90689,0.48353001,2.6860044,-190.94659,-1321.2551,102.1726,-9.0313797,9.0313797,-1.41951,64.921814,16.089685,-1.2348989,47.235374,0.0039851572,-1.7616248,1.4526415,2.7951214,0.85633069,-2.6549985,48.470272,2.671838,-191.32759,-1314.8635,60.357639,-9.2209101,9.2209101,-1.29311,0.23868224,8195.9365,4.8504434,2.5942957,-170.7328,-1288.4211,59.470268,-8.7444601,8.7444601,-1.3617001,606.89252,446.9144,159.97816,530.0213,76.871246,989.91534,354.35162,286.93622,635.56372,0.73639786,0.26360211,0.87333632,0.12666368,1.6311213,0.5838787,353.51917,1.0836699,0.030890131,4.7926998,1.6368527,0.84234518,321.46875
mol3816,Clc1ccc2O[P+]([O-])(OCC)C3(C(=O)OCC)C(c2c1)C1([P+]([O-])(Oc2ccc(Cl)cc2C31)OCC)C(=O)OCC,257,10,0.40000001,0.66666669,6,3.0984232,10.463326,3934,90,12,68,119.91082,1.7633945,28,14,0.19444445,12,72,2,14,0.19444445,58,0,25.48078,16.447229,16.67786,8.5365458,1,633.354,40,0,0,26,2,0,0,0,10,2,0,44,29.087212,17.84457,19.016405,10.159798,0,0.30726835,6.4594316,228,1.8284185,3.4382155,-3.4382155,0.093452454,0.094878212,115.71902,89.473488,0,0,0,0,56.750996,115.44186,96.659248,0,0,31.458273,36.465786,14.339456,0.75011241,0.52913952,0.14787401,0.24988762,0.47086048,0.1020136,417.29361,294.36462,82.263512,139.01451,261.94351,56.750996,3.4319999,-3.438,3.4319999,-3.438,0.093531467,0.094822571,0.75011241,0.52913952,0.14787401,0.24988762,0.47086048,0.1020136,417.29361,294.36462,82.263512,139.01451,261.94351,56.750996,0.093531467,0.094822571,31.425619,11.493061,4.2592473,31.043623,11.349727,4.2051921,8.8084164,84.070206,61.737797,15.353831,6,0,0,0,24,67.924057,0,0,0,377.7562,88.007492,0,4.6343999,58.710793,15.490929,83.567467,83.705032,6.37115,0,8.8215923,112.86032,0,251.68715,14.6142,128.435,13.843261,0,25.679598,7.0012131,105.85911,99.195961,241.20029,123.66,0.88655943,556.30811,714.39545,3.632,3.9225502,-343.60098,-3438.8774,-420.7243,-9.5078402,9.5078402,-0.59740001,62.09465,40.12587,-19.206072,20.655155,0.017254464,-0.9743548,-12.944182,13.475375,1.3617017,0.76517749,39.861225,4.4777503,-345.30444,-3373.1885,-342.95132,-9.4651699,9.4651699,-1.91126,0.88606024,10329.241,4.038415,2.8095534,-317.69244,-3335.3198,-405.70001,-8.8785801,8.8785801,-0.43573999,790.59546,443.96078,346.63464,721.3924,69.203018,1523.6735,1191.7299,97.326157,331.94357,0.56155246,0.43844756,0.91246724,0.087532781,1.927248,1.5073828,579.67291,1.1896065,0.41569859,3.0875185,2.6622491,1.9906679,532.40625
mol3817,O=C1OC2(Cc3c(C)c(C)c(C)c(C)c13)C(=O)c1ccccc1C2=O,257,10,0.5,1,5,3.0504737,9.0354414,1267,55,12,43,58.03207,1.349583,18,4,0.086956523,12,46,3,4,0.086956523,31,0,14.649501,13.016508,8.3050776,7.2844572,0,334.371,25,0,0,21,0,0,0,0,4,0,0,28,18.093494,14.386387,11.792235,9.2983828,0,0.43513325,5.8073549,146,1.68111,1.6961427,-1.6961427,0.17432487,0.17004545,72.833794,19.270084,0,0,16.917038,14.708499,0,86.033409,49.019615,0,0,0,43.204517,0,0.75220764,0.59028226,0.14306749,0.24779235,0.40971774,0.10472485,227.15691,178.25754,43.204517,74.830055,123.72942,31.625538,1.698,-1.693,1.698,-1.693,0.17432274,0.17011222,0.75220764,0.59028226,0.14306749,0.24779235,0.40971774,0.10472485,227.15691,178.25754,43.204517,74.830055,123.72942,31.625538,0.17432274,0.17011222,18.367348,6.2696295,2.4398236,13.339184,4.4876766,1.7274148,2.3944776,52.170273,24.467726,9.3517361,3,0,0,0,18,40.700764,0,0,0,214.34459,34.129295,0,3.4511499,0,19.120686,10.999887,0,97.071251,18.868406,0,70.572739,0,133.30406,9.2343502,82.58654,0,0,25.4846,0,89.441139,19.120686,133.30406,60.439999,0.74286157,301.98697,450.11212,3.8380001,5.7397256,-182.87051,-1376.0962,-88.15667,-9.2348804,9.2348804,-1.09111,93.244789,23.351357,1.5213436,55.081161,0.091004506,-4.2209563,-0.41070521,7.6180115,0.19227536,7.5139618,53.559818,5.4512997,-183.29684,-1362.9452,-92.70697,-9.4626999,9.4626999,-1.11964,0.85446465,4297.0586,3.5848529,5.3116012,-170.85576,-1353.0947,-113.08853,-9.3409996,9.3409996,-1.0874,547.51282,309.61032,237.90251,440.00204,107.51081,525.71832,402.76895,71.707809,122.94938,0.56548506,0.43451494,0.8036378,0.19636217,0.96019363,0.73563379,332.7406,1.0539669,0.12339464,3.554003,1.7521716,1.248435,317.25
mol3820,ClC1=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCCC1=CC=C1N(C)c2ccccc2C1(C)C.[Cl+3]([O-])([O-])([O-])[O-],257,16,0.9375,15,1,3.818887,9.9654541,4006,67,12,76,116.72519,1.5358578,36,9,0.11392405,12,79,5,12,0.15189873,62,0,25.34473,20.549524,14.890615,10.683174,0,583.55597,40,0,0,32,2,0,0,2,4,0,0,43,29.457455,22.802753,18.6359,13.570517,0,0.302118,6.4262648,218,3.1694238e-08,2.4408894,-2.4408894,0.086822428,0.10233767,134.2103,63.980789,23.238689,6.6995511,6.6995511,0,0,117.97341,165.11653,14.74075,0,64.77565,0,0,0.88036329,0.60693836,0.10842289,0.11963674,0.39306167,0.011213854,525.96002,362.60635,64.77565,71.475204,234.82889,6.6995511,2.4330001,-2.441,2.4330001,-2.441,0.087135226,0.10241704,0.88036329,0.60693836,0.10842289,0.11963674,0.39306167,0.011213854,525.96002,362.60635,64.77565,71.475204,234.82889,6.6995511,0.087135226,0.10241704,32.904274,12.928374,7.2239046,28.161819,11.018963,6.1391168,7.7578511,90.092545,49.247452,15.948405,4,0,2,0,30,64.77565,0,14.74075,0,480.23676,26.798204,0,7.6883001,3.1243138,4.6558404,100.00406,0,6.37115,78.422882,0,211.71822,56.605217,177.9662,15.29724,101.90315,0,3.1243138,18.999655,5.513495,268.32343,2.7567475,238.24709,74.529999,0.75351566,597.43524,774.4444,10.833,13.281662,-304.20416,-2829.1792,368.23569,-7.9426999,7.9426999,-2.05843,117.40797,43.468582,-9.3932972,62.404305,0.083461873,-29.38098,-2.834914,13.421616,0.60515273,0.86492324,71.7976,16.925486,-303.07779,-2775.9924,448.36679,-8.3098297,8.3098297,-2.4712801,3.5084076,20587.328,5.939621,15.228846,-280.66843,-2793.1538,39.490601,-7.9366798,7.9366798,-2.8580301,875.66071,499.10013,376.56061,773.15613,102.5046,1214.3105,919.18445,122.53952,295.12619,0.56996977,0.43003026,0.88294029,0.11705972,1.3867364,1.0497038,611.35254,1.0338145,0.071670517,5.6253705,2.0613286,1.5059876,564.46875
mol3823,O=C1C=C2CCC3C(CCC4(C)C(=O)CCC34O)C2(C)CC1,258,10,0.5,1,5,2.9325483,8.6528368,885,50,0,48,60.401257,1.2583596,26,3,0.05882353,0,51,3,3,0.05882353,48,0,13.652616,12.388906,8.8077059,8.1758509,0,302.414,22,0,0,19,0,0,0,0,3,0,0,25,15.750712,12.750712,10.311132,8.6564322,0,0.47938794,5.643856,134,1.6817547,1.4156675,-1.4156675,0.14848806,0.2735925,119.77189,4.2653861,8.458519,8.458519,10.324173,0,0,64.462784,39.703896,0,0,0,27.133842,7.7675405,0.84423596,0.47897267,0.12020595,0.15576406,0.52102733,0.035558105,245.12099,139.06805,34.901382,45.225555,151.27849,10.324173,1.418,-1.415,1.418,-1.415,0.14809591,0.27349824,0.84423596,0.47897267,0.12020595,0.15576406,0.52102733,0.035558105,245.12099,139.06805,34.901382,45.225555,151.27849,10.324173,0.14809591,0.27349824,15.5232,4.7619047,1.8554688,13.719677,4.1825848,1.6224122,2.6083505,53.182617,30.339382,8.4055471,3,0,0,1,17,27.133842,0,0,0,207.71896,16.917038,13.566921,3.2023001,25.385227,11.375222,47.724434,0,8.8215923,3.185575,0,17.643185,150.94725,66.652031,8.3176804,47.724434,25.385227,8.8215923,3.185575,0,168.59042,11.375222,66.652031,54.369999,0.70749336,290.34656,427.44427,1.697,4.6777492,-162.73924,-1310.6588,-126.19007,-10.0838,10.0838,-0.10224,76.261124,20.207535,-1.1362786,40.701969,0.20422053,-6.9650235,0.30573162,8.9304256,0.13093896,5.9112434,41.838249,4.0371132,-163.20505,-1292.3359,-83.930923,-10.25265,10.25265,-0.33184001,0.80550921,3408.2002,3.3570795,4.6000805,-153.26041,-1294.8499,-131.18597,-10.25418,10.25418,-0.18802001,491.02243,350.15198,140.87047,397.09033,93.932098,496.5155,199.33171,209.28149,297.18378,0.71310788,0.28689212,0.80870098,0.19129899,1.011187,0.40595236,315.82205,1.0053761,0.22701149,2.8180909,1.4578866,1.3426998,300.79688
mol3824,Brc1cccc2c(cccc12)C=NNC(=O)N,258,9,0.44444445,0.80000001,5,3.019433,7.8595238,542,24,10,27,47.388245,1.7551202,10,4,0.14285715,11,28,2,5,0.17857143,15,0,10.438225,6.5414519,5.7332945,3.5267091,0,292.13599,17,0,1,12,0,0,0,3,1,0,0,18,12.250712,7.8364987,8.1815405,5.0412416,0,0.54234898,5.1699252,84,1.8532189,1.3906714,-1.3906714,0.23994417,0.25213107,4.4607477,46.603619,0,25.857038,0,0,17.440542,60.296833,61.274521,0,9.4210396,17.442276,0,6.6511192,0.83349645,0.62171656,0.096586943,0.16650356,0.37828344,0.069916621,207.91379,155.08578,24.093395,41.533936,94.361946,17.440542,1.39,-1.391,1.39,-1.391,0.24028777,0.25233644,0.83349645,0.62171656,0.096586943,0.16650356,0.37828344,0.069916621,207.91379,155.08578,24.093395,41.533936,94.361946,17.440542,0.24028777,0.25233644,13.432098,6.25,3.4844444,10.85078,4.9762869,2.7424285,3.17627,34.93993,13.18007,6.9892058,2,0,0,2,12,22.987961,0,0,27.163528,167.65315,17.440542,0,2.6777999,50.785416,4.8299561,17.214357,0,3.185575,16.663008,0,114.06014,0,69.816307,7.2685099,23.862217,16.663008,17.888229,3.185575,41.098221,105.85911,4.8299561,63.168449,67.480003,0.9143244,249.44774,319.51022,3.335,4.1999574,-128.65573,-720.44971,57.030972,-9.0125198,9.0125198,-0.95643002,56.373451,8.7799444,-3.471772,31.405731,0.028737735,-5.9523158,0.63097143,4.4242611,0.59008414,11.103804,34.877502,4.1152215,-128.58351,-717.25439,47.633228,-9.0213099,9.0213099,-1.01266,0.51725954,3831.7812,3.6216612,4.5024099,-117.41885,-702.62964,55.999699,-9.0984201,9.0984201,-1.06724,459.57727,216.80989,242.76736,389.68365,69.893616,301.36575,337.68942,25.957476,36.323658,0.47175941,0.52824062,0.84791762,0.1520824,0.65574557,0.7347827,261.2814,1.2454505,0.11535427,2.896332,1.6205553,0.9837057,234.5625
mol3825,O=C1C(=C)C23OC(OC3C11C(C(OC(=O)C)C2)C2(C)C(OC(=O)C)CCC(C)(C)C2CC1OC(=O)C)(C)C,258.5,10,0.5,1,5,3.1141236,10.303117,3464,87,0,78,107.97347,1.3842753,40,14,0.17073171,0,82,5,15,0.18292683,77,0,23.67387,19.999636,13.570438,10.586388,1,532.63,38,0,0,29,0,0,0,0,9,0,0,42,28.214813,20.679279,17.430717,11.202919,0,0.32014427,6.3923173,228,1.7922341,3.1328828,-3.1328828,0.082774989,0.10905251,212.17601,40.307102,4.9049287,9.5670633,0,44.125496,0,63.599297,78.544304,0,0,0,54.267685,12.518781,0.78671211,0.40178034,0.12843287,0.21328786,0.59821963,0.08485499,409.09869,208.93005,66.786461,110.91196,311.0806,44.125496,3.1329999,-3.1340001,3.1329999,-3.1340001,0.082668371,0.10912572,0.78671211,0.40178034,0.12843287,0.21328786,0.59821963,0.08485499,409.09869,208.93005,66.786461,110.91196,311.0806,44.125496,0.082668371,0.10912572,29.490931,9.25,4.037024,26.16404,8.1789417,3.561197,5.6314249,84.929718,57.140282,13.563986,6,0,0,0,25,59.275196,0,0,0,369.47827,60.095287,0,3.6631999,0,28.924004,176.32291,0,8.8215923,3.185575,0,0,75.473625,298.70892,13.3346,150.4483,0,8.8215923,29.060171,0,75.473625,28.924004,298.70892,114.43,0.75552243,520.01068,704.98236,4.355,1.6305248,-309.91141,-3374.8945,-316.48126,-10.28342,10.28342,-0.14353,165.08426,55.569393,-11.549144,53.87365,0.079991825,-0.3496545,0.55571496,20.198362,0.31204417,34.807144,65.422798,1.6037961,-310.93625,-3301.6934,-236.95215,-10.62144,10.62144,-0.234,0.33022025,7438.2305,3.7369907,1.7258534,-290.33209,-3326.5378,-323.66376,-10.54268,10.54268,-0.21278,710.12463,494.24179,215.88281,589.89923,120.22535,1548.4596,676.57672,278.35901,871.88287,0.69599307,0.30400693,0.83069825,0.16930176,2.1805463,0.95275772,536.75592,1.0486132,0.56821352,2.711602,2.358464,2.044004,507.9375
mol3826,O=C(O)C(C)(C)C1=CC2=CCC3C4CCC(O)(C#C)C4(C)CCC3C2(C)CC1,258.5,13,0.46153846,0.85714287,7,3.4046481,9.3165455,1887,63,0,62,75.335144,1.2150829,34,9,0.13846155,0,65,3,10,0.15384616,61,1,17.716524,16.413849,10.847262,10.195924,0,382.54398,28,0,0,25,0,0,0,0,3,0,0,31,20.53517,17.53517,12.993801,11.339101,0,0.39893496,5.9541965,166,1.5557646,1.9409972,-1.9409972,0.13875858,0.19370854,123.6962,8.5307722,4.2653861,0,20.648346,14.708499,0,100.61309,80.022194,25.854858,0,0,13.566921,15.535081,0.84179598,0.57822347,0.071426235,0.15820399,0.42177653,0.086777754,342.98248,235.59215,29.102001,64.458847,171.8492,35.356846,1.9400001,-1.943,1.9400001,-1.943,0.13865979,0.19351518,0.84179598,0.57822347,0.071426235,0.15820399,0.42177653,0.086777754,342.98248,235.59215,29.102001,64.458847,171.8492,35.356846,0.13865979,0.19351518,21.240376,6.75,2.8503964,18.435507,5.8264127,2.450748,3.8361742,69.076965,38.127037,10.967946,3,0,0,3,24,0,0,0,0,316.16989,14.708499,40.700764,4.960608,25.385227,7.7454643,23.862217,42.415802,44.72057,6.37115,0,35.286369,132.07884,133.30406,11.03686,23.862217,25.385227,38.617615,23.401724,0,167.3652,39.233646,133.30406,57.529999,0.67868149,407.44135,563.65765,5.0079999,4.7396593,-200.76573,-1808.3167,-87.240547,-8.8256998,8.8256998,0.16469,245.04111,133.49028,-0.87922776,81.512718,0.13250172,-8.6176214,0.12901592,26.844913,0.31982085,3.3412278,82.310036,4.5390997,-201.29851,-1775.4734,-30.14135,-9.0788298,9.0788298,-0.099440001,0.87793571,7346.5923,4.3823018,4.8832736,-189.37721,-1781.7827,-93.662712,-8.9374599,8.9374599,0.0044100001,626.84216,404.87885,221.9633,519.15717,107.68502,785.46497,431.27469,182.91556,354.19028,0.6459024,0.3540976,0.82821029,0.17178969,1.2530507,0.68801165,419.00592,0.9555015,0.10582744,4.0581393,1.4905041,1.3201586,400.35938
mol3827,O=C1N(N=C(C1=CC1C(=O)N(N=C1C(=O)O)c1ccccc1)C(=O)O)c1ccccc1,258.5,14,0.5,1,7,3.5019062,9.6472826,2582,52,12,45,78.081978,1.7351551,14,7,0.14583333,12,48,7,8,0.16666667,29,0,15.744478,11.428204,9.0260773,6.0207257,0,418.36499,31,0,0,21,0,0,0,4,6,0,0,34,22.120592,13.551678,14.879918,8.4494896,0,0.36875206,6.0874629,166,1.4997286,2.9744451,-2.9744451,0.10495322,0.10977601,0,66.792274,6.6995511,6.6995511,20.648346,25.899061,29.416998,49.019615,85.784325,0,18.842079,0,54.267685,15.535081,0.61600262,0.58863568,0.18388283,0.38399741,0.41136435,0.20011458,233.8374,223.44879,69.802765,145.76717,156.15578,75.964409,2.977,-2.9760001,2.977,-2.9760001,0.1048035,0.10987903,0.61600262,0.58863568,0.18388283,0.38399741,0.41136435,0.20011458,233.8374,223.44879,69.802765,145.76717,156.15578,75.964409,0.1048035,0.10987903,24.134949,10.508121,5.0865054,16.48258,7.0772715,3.3909733,3.762958,55.507103,23.096897,10.712786,8,0,0,4,13,45.975922,0,0,0,178.31052,82.114265,54.267685,1.5038,6.0035834,31.52199,95.448868,50.770454,4.4107962,36.511589,0,194.07503,0,5.513495,10.95706,95.448868,33.326015,61.184834,3.185575,5.513495,194.07503,31.52199,0,139.94,0.82867891,379.60458,504.85776,2.059,2.245728,-243.97539,-1801.7002,-22.25712,-9.1174002,9.1174002,-1.67346,101.42631,40.834023,-3.5466609,49.975487,0.024572592,-8.5213966,-0.63148475,5.6004953,2.9018404,5.6232152,53.522148,3.5473666,-244.6127,-1787.1364,-89.832878,-9.3016796,9.3016796,-1.57003,0.20930299,8648.3154,4.5466142,2.2405095,-221.63806,-1762.5209,-78.401039,-9.1191702,9.1191702,-1.81651,646.69012,315.69986,330.9903,416.65094,230.03923,939.83844,985.02716,15.290455,45.188694,0.48817793,0.5118221,0.64428216,0.35571784,1.4533056,1.5231825,391.83948,1.1477778,0.072730064,4.7001672,1.6053733,1.2675651,364.5
mol3829,O=C1N=C(N=C=2C=CC=CC1=2)C(C#N)=Cc1ccccc1C,259,11,0.45454547,0.83333331,6,3.2134719,8.6323624,1054,35,6,34,50.140648,1.474725,12,4,0.11111111,6,36,7,5,0.1388889,22,1,11.946041,10.196153,6.8042088,5.4820509,0,286.314,22,0,0,18,0,0,0,3,1,0,0,24,15.526733,12.112519,10.685872,7.7684216,0,0.46637034,5.5849624,114,1.6106368,1.4180446,-1.4180446,0.20300221,0.18651406,12.796158,42.805553,20.299505,11.190562,0,12.949531,0,59.92947,80.228973,0,29.107641,0,13.566921,0,0.90626067,0.64634007,0.047960948,0.093739338,0.35365993,0.04577839,256.35788,182.83301,13.566921,26.516451,100.04131,12.949531,1.418,-1.4170001,1.418,-1.4170001,0.20310296,0.1863091,0.90626067,0.64634007,0.047960948,0.093739338,0.35365993,0.04577839,256.35788,182.83301,13.566921,26.516451,100.04131,12.949531,0.20310296,0.1863091,16.84375,7.7134986,3.9256198,10.565467,4.7191777,2.3584373,2.2663782,43.783516,17.376484,8.4957132,4,0,0,0,15,42.674564,0,0,0,200.81857,30.839645,0,3.056004,0,9.1182299,23.862217,47.661102,6.37115,39.942207,0,141.14548,17.643185,33.326015,8.6438999,23.862217,64.630417,0,29.344046,0,141.14548,26.761414,33.326015,65.580002,0.72547829,282.87433,394.65552,4.105,8.0304146,-147.71907,-963.41943,139.62199,-9.5579596,9.1881199,-6.28227,107.41273,8.2847672,-0.3073642,49.4533,0.013928132,-6.0287166,-0.26796234,42.557575,38.399151,7.3711238,49.760666,8.222436,-147.89067,-958.68976,110.38587,-9.5110102,9.0687904,-6.13234,0.87084824,4125.5664,3.7959502,7.9424639,-134.16284,-941.59302,117.77591,-9.6498203,9.2066898,-6.2928901,529.14221,262.69876,266.44348,478.21643,50.925797,372.50684,377.55042,3.7447214,5.0435715,0.49646151,0.50353849,0.90375781,0.096242167,0.70398241,0.71351403,305.70645,1.037722,0.09810444,3.801883,1.4071006,1.1908116,275.90625
mol3830,O=[N+]([O-])c1ccc(NN=C(C)c2ccccc2O)c([N+](=O)[O-])c1,259,12,0.5,1,6,3.3895738,8.7461395,1278,35,12,35,63.592747,1.8169357,12,7,0.19444445,12,36,3,8,0.22222222,21,0,11.9633,8.0414515,6.4137149,4.3153839,0,316.27298,23,0,0,14,0,0,0,4,5,0,0,24,16.982763,9.4138489,10.896754,6.0268402,0,0.43892586,5.5849624,114,1.8615568,2.0193484,-2.0193484,0.14697662,0.17787266,27.259602,65.326744,6.6995511,8.6190128,10.324173,13.399102,0,43.257484,36.764713,0,13.296394,0,67.862099,7.7675405,0.66945875,0.5620808,0.25161535,0.33054128,0.4379192,0.078925937,201.2235,168.94823,75.629639,99.352913,131.62819,23.723274,2.017,-2.016,2.017,-2.016,0.14724839,0.1780754,0.66945875,0.5620808,0.25161535,0.33054128,0.4379192,0.078925937,201.2235,168.94823,75.629639,99.352913,131.62819,23.723274,0.14724839,0.1780754,19.326389,8.909091,5.2349792,13.451441,6.0894542,3.5290971,3.5613883,41.051517,16.290483,7.9196939,2,0,0,2,11,9.4210396,0,0,9.4210396,150.33252,103.11882,13.566921,3.0446999,25.385227,34.816208,0,101.87002,3.185575,16.663008,0,123.50229,0,46.839687,8.3691301,14.171232,42.048233,101.87002,8.4290028,26.158472,123.50229,2.7567475,33.326015,136.25999,0.84575051,300.57642,373.95544,3.4519999,9.5294542,-189.90849,-1187.2986,52.422379,-9.1877499,9.1877499,-1.55239,78.860725,14.773161,-9.5905075,47.279804,0.018945668,-7.4659824,2.0724218,4.441957,2.5952044,10.274433,56.870312,8.2599316,-190.37238,-1183.7512,63.653511,-9.3942204,9.3942204,-1.50615,1.3584051,5482.7949,4.163609,9.1451378,-171.44583,-1158.6912,22.855391,-9.2274704,9.2274704,-1.58898,528.07269,267.70099,260.37173,329.49026,198.58244,539.95288,524.90942,7.3292403,15.043449,0.50693959,0.49306038,0.62394869,0.37605131,1.0224972,0.99400973,308.11304,1.1768981,0.037158821,3.7608912,1.811636,0.72497284,268.73438
mol3836,O=C1N(c2c[nH0][nH]c2)C(=O)c2ccccc21,259.5,7,0.42857143,0.75,4,2.6284871,7.7270098,393,25,11,23,39.581806,1.7209481,7,1,0.039999999,11,25,2,1,0.039999999,12,0,8.175025,5.9641018,4.75425,2.9047005,0,213.196,16,0,0,11,0,0,0,3,2,0,0,18,11.120955,7.1293921,7.7876935,4.1329932,0,0.58587331,5.1699252,88,1.7926149,1.4553154,-1.4553154,0.18311507,0.19423848,16.745916,53.454861,0,8.6190128,0,25.899061,0,24.509808,24.509808,0,9.4210396,0,31.009195,0,0.70691335,0.46068111,0.15970235,0.29308668,0.53931892,0.13338433,137.26045,89.449852,31.009195,56.908257,104.71885,25.899061,1.454,-1.457,1.454,-1.457,0.1829436,0.19423473,0.70691335,0.46068111,0.15970235,0.29308668,0.53931892,0.13338433,137.26045,89.449852,31.009195,56.908257,104.71885,25.899061,0.1829436,0.19423473,11.111111,4.3491125,1.7645429,7.1230021,2.6956899,1.066165,1.2000878,28.931551,12.208449,5.7087269,3,0,0,1,8,36.554882,0,0,9.4210396,108.25007,32.598614,0,1.2103,3.1243138,27.180574,16.663008,0,54.095581,0,0,105.00145,0,2.7567475,5.6169701,47.724434,16.663008,19.787321,6.37115,2.7567475,105.00145,10.517568,0,66.059998,0.81214589,194.1687,262.50949,1.319,4.1091995,-119.81446,-651.88696,54.70414,-8.8352003,8.8352003,-1.1974,35.746075,16.635618,-1.9394479,17.836855,8.3631552e-05,-4.0168719,0.033362105,1.2399898,0.067685887,0.00016695022,19.776302,4.2641487,-120.06953,-650.46893,13.95754,-8.8513203,8.8513203,-1.1890399,0.68702024,1778.3014,2.8881063,3.6254933,-107.68167,-631.46979,12.88199,-8.8317404,8.8317404,-1.2023799,388.34048,233.00327,155.33722,308.06824,80.27224,338.78674,226.32632,77.666039,112.46041,0.59999734,0.40000266,0.79329419,0.20670584,0.87239617,0.58280385,209.71559,1.1058062,6.0321376e-08,2.9867923,1.4560003,0.00073356845,192.79688
mol3840,Brc1ccc(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)cc1,260,14,0.5,1,7,3.4946849,9.3273373,2018,49,12,42,76.099213,1.811886,14,5,0.11111111,12,45,5,6,0.13333334,28,0,16.188114,10.618802,9.0514078,5.1487174,0,440.25699,28,0,1,19,0,0,0,5,3,0,0,31,19.836134,12.430357,13.469234,7.2828231,0,0.39893496,5.9541965,152,1.4370837,2.4116936,-2.4116936,0.12173084,0.14858572,47.195145,51.489697,6.6995511,23.937576,10.324173,25.899061,0,61.274521,80.389565,0,22.717434,3.8753545,27.133842,7.7675405,0.79658455,0.55100715,0.10517053,0.20341542,0.44899282,0.098244898,293.70349,203.15825,38.776737,74.999969,165.54521,36.223236,2.4119999,-2.4089999,2.4119999,-2.4089999,0.12189054,0.14860938,0.79658455,0.55100715,0.10517053,0.20341542,0.44899282,0.098244898,293.70349,203.15825,38.776737,74.999969,165.54521,36.223236,0.12189054,0.14860938,21.240376,9.0133333,4.2579994,16.100271,6.7570534,3.1670728,3.885371,53.731102,21.810898,10.515291,5,0,0,3,13,45.975922,0,0,18.842079,210.66156,61.155785,13.566921,2.7218001,21.012543,33.919292,47.724434,25.385227,3.185575,69.408775,0,149.444,0,51.46759,11.09022,47.724434,33.326015,46.39777,6.37115,31.700256,141.14548,16.031063,78.85128,106.39,0.90072912,368.70346,488.77847,3.21,5.7584238,-215.5325,-1555.4576,74.436531,-8.6120596,8.6120596,-0.99137002,104.26896,29.017038,1.2593387,55.169292,0.0470194,-7.5684175,0.60163051,4.897296,1.0030264,14.536685,53.909954,5.6117816,-215.68327,-1548.3796,31.515881,-8.82481,8.82481,-1.03627,0.7574504,9419.4023,4.6254988,5.4757762,-195.53081,-1518.7499,41.690441,-8.7087297,8.7087297,-1.0936,635.49506,319.49472,316.00037,520.12952,115.36558,770.62122,761.24487,3.4943388,9.3763456,0.50274932,0.49725071,0.81846344,0.18153654,1.2126313,1.1978769,383.74445,1.2710989,0.15153587,3.5846729,2.2148309,1.3954275,346.35938
mol3841,N#CC(=NNc1cc(C)ccc1C)c1[nH0]c2ccccc2[nH0]1C,260,11,0.45454547,0.83333331,6,3.3157701,8.7513514,1234,36,15,40,56.721966,1.4180491,17,7,0.16666667,16,42,1,8,0.19047619,24,1,13.330306,11.041451,7.3278451,5.0653839,0,303.36899,23,0,0,18,0,0,0,5,0,0,0,25,16.396976,12.698306,11.096556,7.0124388,0,0.45137304,5.643856,120,1.5555036,1.6027941,-1.6027941,0.12274805,0.20269448,68.326714,43.256805,20.299505,26.509127,0,0,0,78.677147,49.019615,0,31.038883,5.6825762,0,0,0.98239654,0.50933379,0.01760345,0.01760345,0.49066624,0,317.12781,164.41823,5.6825762,5.6825762,158.39215,0,1.607,-1.603,1.607,-1.603,0.12258867,0.20274486,0.98239654,0.50933379,0.01760345,0.01760345,0.49066624,0,317.12781,164.41823,5.6825762,5.6825762,158.39215,0,0.12258867,0.20274486,17.811199,7.9200001,3.9837031,11.896145,5.1832752,2.5670304,2.680913,48.51548,23.204519,9.0587034,3,0,0,1,13,32.846104,0,0,9.4210396,228.09241,37.988766,0,3.8891239,0,39.329597,0,47.661102,8.69907,16.663008,0,127.79057,0,102.30596,9.2683697,0,66.406982,0,25.300816,24.93325,123.50229,2.7567475,99.549217,66,0.70582855,322.81036,429.80551,3.6559999,1.473447,-154.78471,-1082.037,169.01028,-8.3965597,8.3965597,-0.75072002,69.739822,12.622268,4.5438175,49.407043,0.012290714,-3.2140269,0.2033934,4.0966291,0.52147985,3.3982008,44.863228,1.0982085,-155.01166,-1079.837,135.63326,-8.6332703,8.6332703,-0.86277002,0.26493594,5110.6392,4.1044221,1.0931121,-138.88811,-1054.1779,136.18637,-8.6077299,8.6077299,-0.99289,580.01471,349.32599,230.68874,568.75287,11.261838,561.36688,369.79404,118.63726,191.57283,0.6022709,0.3977291,0.98058355,0.019416468,0.96784931,0.63755977,341.28146,0.95879585,0.0076403497,4.0859766,2.2234583,0.35715151,316.40625
mol3842,Brc1ccc2OC=C(C=C3N(C)C(=NC3=O)NC(=O)C)C(=O)c2c1,260,12,0.5,1,6,3.3663006,8.8717613,1359,39,6,36,66.342865,1.8428572,12,5,0.13157895,6,38,6,6,0.15789473,26,0,14.378133,9.3867512,7.7298794,3.8540592,0,390.19299,24,0,1,16,0,0,0,3,4,0,0,26,17.430357,10.731687,11.363081,5.2684216,0,0.43739632,5.7004399,128,1.6144093,2.0975907,-2.0975907,0.1415551,0.15038826,72.039429,50.498875,6.6995511,17.077532,28.631105,12.949531,0,49.019615,43.624847,0,5.6825762,0,40.837654,2.503756,0.74232036,0.42986566,0.13151117,0.25767961,0.57013434,0.12616844,244.64243,141.66846,43.341408,84.922043,187.89603,41.580635,2.098,-2.096,2.098,-2.096,0.1415634,0.15028626,0.74232036,0.42986566,0.13151117,0.25767961,0.57013434,0.12616844,244.64243,141.66846,43.341408,84.922043,187.89603,41.580635,0.1415634,0.15028626,18.781065,7.7091413,4.0655999,14.574134,5.9116359,3.0910501,3.5898738,45.719517,23.158484,8.931675,4,0,0,1,11,46.383339,0,0,5.6825762,198.8945,67.700981,0,1.8293999,29.010639,21.228584,47.724434,0,27.047791,55.625038,0,93.32888,0,84.523537,9.0012197,71.586647,30.909731,18.01075,14.371325,3.0551045,90.273773,18.104271,112.1773,88.07,0.92816138,329.56448,420.39349,1.854,4.4938736,-193.65765,-1241.9862,-5.5332298,-9.2190104,9.2190104,-1.17793,79.903732,36.047142,-7.5866609,28.033915,0.26089391,-4.5880818,-0.20080753,2.4011855,0.65937024,13.361406,35.620575,4.9980512,-193.88033,-1234.4991,-54.77417,-9.3532696,9.3532696,-1.07649,0.60248053,9049.8672,4.8159432,5.1743231,-177.51038,-1212.5653,-52.649479,-9.1943998,9.1943998,-1.20687,564.98376,301.76517,263.21863,429.16849,135.81529,633.10333,551.70624,38.546528,81.397057,0.53411293,0.46588704,0.75961202,0.24038795,1.120569,0.97649926,335.75058,1.2600844,0.041807536,4.2324195,1.3954772,0.86539823,309.65625
mol3843,ON=C1c2ccccc2N=C1c1ccccc1,260,8,0.5,1,4,2.7871652,7.8952274,485,26,12,27,39.859715,1.4762857,10,2,0.068965517,12,29,2,3,0.10344828,15,0,9.0377932,7.6961522,5.3588543,4.4880338,0,222.24699,17,0,0,14,0,0,0,2,1,0,0,19,11.664926,9.2507124,8.3981781,6.4663267,0,0.56150466,5.2479277,90,1.7175207,1.1386701,-1.1386701,0.21659857,0.23305917,4.4170794,51.787575,6.6995511,0,10.324173,0,0,12.254904,98.03923,10.885262,0,5.6825762,11.166143,0,0.87137491,0.65336746,0.0797548,0.12862512,0.34663257,0.048870321,184.0836,138.02812,16.848719,27.172892,73.228378,10.324173,1.14,-1.137,1.14,-1.137,0.21666667,0.23306948,0.87137491,0.65336746,0.0797548,0.12862512,0.34663257,0.048870321,184.0836,138.02812,16.848719,27.172892,73.228378,10.324173,0.21666667,0.23306948,12.055402,5.3254437,2.2907231,7.874063,3.375355,1.4172159,1.5633974,34.309929,12.25207,6.6367626,3,0,0,1,11,16.567839,0,0,0,146.69353,20.098654,16.965525,2.9993,0,5.513495,25.604103,0,6.37115,36.18539,0,158.78867,0,2.7567475,6.8246799,0,36.18539,25.604103,6.37115,2.7567475,158.78867,5.513495,0,44.950001,0.72843504,211.2565,305.10202,2.957,1.7384548,-115.37674,-676.07135,100.64343,-8.8713999,8.8713999,-1.1594599,63.137104,23.32913,1.7948039,37.059692,3.8326729e-05,-2.9667337,-0.12714484,2.8741345,1.1356502,0.001250777,35.264889,1.6974528,-115.54894,-673.68127,72.986588,-8.7576904,8.7576904,-1.1795599,0.17905824,2184.29,3.1349976,1.8469012,-105.25465,-658.22675,92.40818,-8.9835596,8.9835596,-1.33257,436.40207,242.21878,194.18329,379.87579,56.526268,276.12939,220.78639,48.035492,55.34301,0.55503583,0.44496417,0.87047201,0.12952796,0.63274086,0.50592428,236.76936,0.98653126,7.200962e-06,3.2237267,1.746075,0.0086507443,225.28125
mol3847,[S+2]([O-])([O-])(O)c1cc([N+](=O)[O-])cc(c1)C(=O)Nc1ccccc1.Nc1ccccc1,260,10,0.69999999,2.3333333,3,3.1678944,8.7436266,1107,37,18,46,83.621696,1.817863,17,7,0.14893617,18,47,2,7,0.14893617,27,0,15.743318,10.505553,9.5450678,5.8034182,0,415.42599,29,0,0,19,0,0,0,3,6,0,1,30,21.440947,12.656489,13.663722,8.4158163,0,0.37091795,5.9068904,142,1.6781948e-08,2.6709635,-2.6709635,0.11398275,0.12060733,25.654007,84.265671,41.005714,8.6190128,0,19.649082,4.1846013,49.019615,73.529427,0,0,32.016521,57.706848,6.7880106,0.70096034,0.54433268,0.23981647,0.29903963,0.45566735,0.059223168,282.09344,219.06042,96.511383,120.34507,183.37808,23.833683,2.6719999,-2.6700001,2.6719999,-2.6700001,0.11377245,0.12059925,0.70096034,0.54433268,0.23981647,0.29903963,0.45566735,0.059223168,282.09344,219.06042,96.511383,120.34507,183.37808,23.833683,0.11377245,0.12059925,25.262222,12.142772,8.9451799,19.190767,9.1275425,6.6717482,6.0401573,55.787479,27.274519,10.749384,4,0,0,3,16,45.583443,0,0,23.425066,215.93161,78.492012,16.008261,2.7969,55.827938,78.52684,8.583149,50.935009,27.047791,1.5507339,0,229.36139,0,8.2702427,10.77506,79.119522,22.930752,52.485741,3.185575,26.280993,262.25858,5.2587838,8.583149,155.31,0.83061892,402.43851,500.14029,3.098,5.2581544,-234.16559,-1591.1359,-67.467369,-8.6463699,8.6463699,-1.90676,69.313728,13.663259,-15.961597,40.459209,0.039576139,-12.743097,1.3970821,4.5925808,6.8664169,9.1620235,56.420807,3.5734074,-235.94365,-1566.2042,95.597504,-8.8440599,8.8440599,-2.3771501,1.151516,13373.059,5.6737285,4.129003,-214.38956,-1551.9908,-85.50621,-8.7062502,8.7062502,-1.8368599,694.97308,361.36771,333.60535,473.54782,221.42523,965.57452,890.72632,27.762346,74.848206,0.5199737,0.4800263,0.68139017,0.3186098,1.3893697,1.2816702,423.5592,1.154412,0.035714813,5.4473,1.7005736,1.0294505,359.85938
mol3853,O=C1NC(C)=C(C(=O)N)C(N1)c1ccccc1,261,7,0.42857143,0.75,4,2.6901865,7.9145288,480,26,6,30,49.326565,1.6442188,13,4,0.12903225,6,31,3,4,0.12903225,22,0,9.3579483,6.9641018,5.2236323,3.4880338,0,231.25499,17,0,0,12,0,0,0,3,2,0,0,18,12.413849,7.9996357,8.0922241,4.72718,0,0.54234898,5.1699252,86,2.0973713,1.8613429,-1.8613429,0.17245549,0.1966349,19.495708,30.946815,0,34.476051,12.949531,0,17.440542,20.956217,61.274521,0,0,13.566921,13.566921,6.9249015,0.72172135,0.50211751,0.14705966,0.27827865,0.49788249,0.131219,167.14931,116.28948,34.058743,64.448814,115.30865,30.390074,1.862,-1.86,1.862,-1.86,0.17239527,0.1967742,0.72172135,0.50211751,0.14705966,0.27827865,0.49788249,0.131219,167.14931,116.28948,34.058743,64.448814,115.30865,30.390074,0.17239527,0.1967742,13.432098,5.7600002,3.0625,9.7758627,4.1009769,2.142355,2.3582699,34.69231,16.787691,6.3559799,2,0,0,3,9,27.133842,0,0,29.107641,119.56755,37.089626,0,0.89529997,68.918686,10.088739,23.862217,0,3.185575,5.9423227,0,88.215919,3.9819686,57.188232,6.2855802,47.724434,0,36.0215,13.109866,32.897186,88.215919,10.088739,33.326015,84.220001,0.75759095,231.59813,305.25046,0.38499999,2.8598943,-129.08415,-788.5556,-28.178539,-9.2269297,9.2269297,0.11713,37.978718,5.9264388,-7.1274233,20.246233,0.024578508,-7.1392965,0.19289711,2.2867582,0.77584296,9.3018131,27.373655,2.5067992,-129.394,-785.25024,-34.91803,-9.4321499,9.4321499,-0.075029999,0.40445065,1874.0011,2.8466847,2.6488037,-116.9205,-768.31573,-42.2047,-9.1013899,9.1013899,-0.096780002,436.90796,269.67188,167.2361,346.57224,90.335732,502.12903,311.05914,102.43577,191.06989,0.61722809,0.38277191,0.79323852,0.20676146,1.1492786,0.71195579,251.15567,1.056185,0.21860659,2.5233541,1.6133729,1.1798038,218.95312
mol3857,[Cl-].Oc1cc2CC[N+]Cc2cc1OC,261,7,1,0,0,2.5055313,7.1040564,232,19,6,28,46.083687,1.645846,14,3,0.10714286,6,28,0,3,0.10714286,22,0,8.8427267,6.276021,4.5142832,2.8618073,0,215.67999,14,0,0,10,1,0,0,1,2,0,0,14,9.2591486,6.8449349,6.3088617,3.6161563,0,0.59167278,4.8073549,66,4.5634806e-08,2.1244705,-2.1244705,0.16330722,0.47070551,44.438282,51.580799,30.109364,0,10.324173,0,17.238026,26.718348,0,0,0,0,0,51.43998,0.65925157,0.33710879,0.22186849,0.34074846,0.66289121,0.11887997,152.84679,78.158325,51.43998,79.002182,153.69064,27.562199,2.1259999,-2.1240001,2.1259999,-2.1240001,0.16321731,0.47080979,0.65925157,0.33710879,0.22186849,0.34074846,0.66289121,0.11887997,152.84679,78.158325,51.43998,79.002182,153.69064,27.562199,0.16321731,0.47080979,12.071428,5.1855955,2.5344,11.211292,4.7868567,2.3286445,3.8333464,31.819101,17.220898,5.8285456,1,1,1,1,8,0,41.168686,5.6825762,5.6825762,128.10001,19.420795,13.566921,-2.7093301,106.89735,0,0,18.439579,6.37115,54.252274,0,35.286369,0,28.926434,4.9064202,52.501492,54.395866,0,16.858006,0,72.594353,18.439579,35.383869,46.07,0.77895403,231.84897,276.88409,2.2420001,37.542316,-116.7082,-629.47266,6.1382699,-5.2666998,5.2666998,-1.9684,54.519154,10.184146,14.937531,43.082813,0.032132592,-123.99888,0.57515705,2.5996072,0.22863422,-1.9547056,28.145283,3.1480503,-116.38037,-609.49011,-83.712433,-8.9328403,8.9328403,-0.20847,15.76572,5780.7461,5.1771054,23.731752,-106.923,-625.08191,-42.280819,-7.7301698,7.7301698,-1.82333,509.57028,328.43695,181.13335,296.66653,212.90376,698.25696,384.72723,147.30359,313.52969,0.64453709,0.35546294,0.58218962,0.41781038,1.3702857,0.75500327,248.60274,1.1540439,0.025849454,3.5950465,1.4432964,0.57800317,186.89062
mol3863,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccc(N(C)C)cc1,262,14,0.5,1,7,3.5285218,9.4278488,2209,52,12,49,77.819839,1.5881599,20,7,0.13461539,12,52,5,8,0.15384616,35,0,16.301504,13.196153,9.0675974,5.7260675,0,388.427,29,0,0,22,0,0,0,4,3,0,0,32,20.706377,15.137464,13.879918,8.0993195,0,0.38828552,6,158,1.4534501,2.3752248,-2.3752248,0.1153508,0.15086737,70.535255,57.963623,6.6995511,8.6190128,10.324173,25.899061,0,97.705536,61.274521,0,9.4210396,3.8753545,27.133842,7.7675405,0.80631101,0.53504115,0.10014174,0.19368902,0.46495888,0.09354727,312.21854,207.17783,38.776737,74.999969,180.04068,36.223236,2.3699999,-2.3729999,2.3699999,-2.3729999,0.11561181,0.15086389,0.80631101,0.53504115,0.10014174,0.19368902,0.46495888,0.09354727,312.21854,207.17783,38.776737,74.999969,180.04068,36.223236,0.11561181,0.15086389,22.203125,9.2403803,4.3452711,15.588825,6.398931,2.9785914,3.4397178,58.861858,28.400141,10.863002,4,0,0,2,16,36.554882,0,0,9.4210396,252.80899,54.456234,13.566921,2.5675001,24.136856,13.274315,47.724434,25.385227,6.37115,121.72572,0,146.3889,17.643185,5.513495,11.37245,47.724434,16.663008,49.522083,12.7423,10.756924,141.14548,30.9175,98.691559,85.239998,0.74675578,387.21851,520.15265,3.0239999,5.9162021,-211.48941,-1634.3013,52.956829,-7.9619198,7.9619198,-0.91657001,119.4436,33.543182,-0.54236025,61.639973,0.054130882,-7.7265973,0.89104444,5.248898,0.74097347,18.066368,62.182331,5.4848418,-211.95995,-1620.8107,14.94222,-8.2726002,8.2726002,-0.94441998,0.97100252,7740.4595,4.464046,5.9436831,-192.63361,-1598.6829,7.6754498,-8.2737598,8.2737598,-1.01914,645.91583,401.77887,244.13698,539.68573,106.23013,952.21594,579.33704,157.64191,372.87891,0.62202978,0.37797025,0.83553565,0.16446434,1.4742105,0.89692342,397.63947,1.0558668,0.10773137,4.5579052,1.7714828,1.4960165,367.875
mol3865,N1=CC=NC(C1)c1ccc(cc1)C1N=CC=NC1,262,11,0.45454547,0.83333331,6,3.191179,8.0004902,657,25,6,32,45.394062,1.4185644,14,2,0.05882353,6,34,4,2,0.05882353,24,0,9.9765711,8.1877165,6.0635295,3.8818808,0,238.29399,18,0,0,14,0,0,0,4,0,0,0,20,12.208896,9.3804693,8.9326534,5.1161566,0,0.53921634,5.321928,92,1.4554269,1.4033161,-1.4033161,0.067775868,0.20496745,66.983665,92.391975,0,0,0,0,0,4.4170794,49.019615,0,0,0,22.730305,0,0.90349811,0.32336819,0.096501864,0.096501864,0.67663181,0,212.81233,76.167,22.730305,22.730305,159.37564,0,1.402,-1.402,1.402,-1.402,0.067760341,0.20542082,0.90349811,0.32336819,0.096501864,0.096501864,0.67663181,0,212.81233,76.167,22.730305,22.730305,159.37564,0,0.067760341,0.20542082,13.005,6.43787,3.3217993,9.0352964,4.3673625,2.213855,2.1922452,38.375103,20.584898,7.046206,4,0,0,0,14,22.730305,0,0,0,202.8472,0,0,2.2702,0,0,68.85743,36.879158,6.37115,67.14212,0,70.572739,7.9639373,0,7.5847998,0,67.14212,0,14.335087,0,70.572739,36.879158,68.85743,49.439999,0.71277463,235.54263,334.31885,1.012,0.70024353,-121.86101,-757.6015,124.28767,-9.3740997,9.3740997,-0.10994,60.020351,13.524429,4.629293,43.385212,0.044236805,0.1452456,0.66353941,4.9332581,4.2128444,-2.5303206,38.755917,1.0126979,-122.01798,-752.18384,118.27325,-9.2995396,9.2995396,-0.28920999,0.076645017,3494.707,3.8295596,0.60412419,-109.3233,-736.6106,106.42864,-9.5023403,9.5023403,-0.43516999,469.9158,349.37131,120.54449,413.23077,56.685043,489.81857,169.00337,228.82683,320.81522,0.74347639,0.25652358,0.87937194,0.12062808,1.042354,0.35964605,264.12738,1.0032772,0.031627838,3.7608376,1.3128712,0.66883552,237.51562
mol3866,N#Cc1c(C)c(C)c(C#N)c2ccccc12,262.5,7,0.42857143,0.75,4,2.5100949,7.7517185,384,29,10,26,33.689182,1.2957377,10,4,0.14814815,11,27,0,4,0.14814815,14,2,9.2038279,8.3094015,5.0245638,4.5773501,0,206.248,16,0,0,14,0,0,0,2,0,0,0,17,11.706742,9.7067423,7.7019072,6.2876935,0,0.56510133,5.0874629,82,2.2294428,0.74253476,-0.74253476,0.13472287,0.25701338,30.009396,21.478622,40.59901,0,0,0,0,41.912434,49.019615,0,35.484978,0,0,0,1,0.5785569,0,0,0.4214431,0,218.50406,126.41703,0,0,92.087029,0,0.74400002,-0.74199998,0.74400002,-0.74199998,0.13440861,0.2574124,1,0.5785569,0,0,0.4214431,0,218.50406,126.41703,0,0,92.087029,0,0.13440861,0.2574124,12.456747,5.1041665,2.0799999,7.7166314,3.0484786,1.2083824,1.4702491,33.507931,12.25207,6.4564605,2,0,0,0,14,35.484978,0,0,0,175.90112,0,0,3.2000079,0,0,0,95.322205,12.7423,0,0,75.718666,0,66.652031,6.2852001,0,62.118713,0,45.945793,5.1459289,70.572739,0,66.652031,47.580002,0.68610799,218.50406,300.60571,3.0339999,0.37801322,-101.57011,-601.52344,93.889481,-9.2075596,9.2075596,-1.3798,50.565884,1.7989475,0.96681529,42.007214,4.7098223e-05,-1.1178104,-0.19577397,7.1430721,0.40812024,-0.18762448,41.040398,0.23451653,-101.60446,-597.77893,98.745277,-9.1942997,9.1942997,-1.47253,0.051663078,1642.7515,2.8222213,0.34559658,-92.582932,-586.21155,99.157753,-9.3375702,9.3375702,-1.55063,413.09924,206.58557,206.51366,413.09924,0,153.69968,153.23314,0.071923777,0.46653861,0.50008708,0.49991295,1,0,0.37206477,0.37093541,229.93643,0.95299053,0.019244574,2.5249708,1.9316343,0.35027608,216.42188
mol3870,Clc1cccc(Cl)c1C=1C(=O)N=CN2N=C(Sc3ccccc3)C=CC2=1,263.5,13,0.46153846,0.85714287,7,3.4337387,9.1010122,1668,44,12,37,67.230515,1.817041,11,3,0.075000003,12,40,5,3,0.075000003,23,0,15.593274,10.350853,9.2653646,5.3153839,0,400.289,26,0,0,19,2,0,0,3,1,0,1,29,18.095648,12.396976,12.63103,7.6161566,0,0.42228913,5.8579812,140,1.4121197,1.5561957,-1.5561957,0.18086633,0.17036006,6.3931408,60.601444,34.177925,0,0,12.949531,0,73.529427,127.94413,0,15.103616,0,13.566921,0,0.92297685,0.66850632,0.039408237,0.077023119,0.33149368,0.037614886,317.74966,230.14409,13.566921,26.516451,114.12204,12.949531,1.556,-1.558,1.556,-1.558,0.18059126,0.17008986,0.92297685,0.66850632,0.039408237,0.077023119,0.33149368,0.037614886,317.74966,230.14409,13.566921,26.516451,114.12204,12.949531,0.18059126,0.17008986,19.322235,8.56633,4.2244897,15.610316,6.8579469,3.3600245,4.1174893,52.136723,19.403276,10.601929,3,0,0,0,19,28.670536,0,0,0,279.44116,28.324696,0,5.0752001,0,9.3824816,40.647747,0,3.185575,37.75602,0,186.61864,0,110.51683,10.8275,23.862217,36.450329,1.5507339,5.9423227,10.186788,176.43184,6.3806901,127.30236,45.029999,0.85766274,344.26614,466.72073,7.079,6.5838351,-193.53973,-1348.1136,126.73087,-8.9349298,8.9349298,-1.20392,79.264496,9.5622358,-1.9435711,50.513191,0.0041842735,-2.8185728,0.96190059,4.6140671,0.90794259,13.608915,52.45676,6.5152712,-193.53467,-1337.7234,82.909691,-9.1427898,9.1427898,-1.24875,0.77185726,6361.3276,3.9864569,5.931201,-174.18701,-1314.1279,107.70882,-9.0498695,9.0498695,-1.56257,598.99963,249.07664,349.92297,560.27594,38.723675,387.56326,545.17999,100.84631,157.6167,0.41582105,0.58417892,0.93535274,0.064647242,0.64701754,0.91015083,369.32678,1.1613625,0.11163662,3.8445644,1.7006137,1.2845484,344.67188
mol3871,O=[N+]([O-])c1cccc(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C)c1,264,11,0.45454547,0.83333331,6,3.333334,8.7430506,1242,36,11,36,63.057129,1.7515869,13,6,0.15789473,11,38,4,7,0.18421052,23,0,12.46388,8.3867512,6.7413955,3.8987174,0,311.30499,23,0,0,14,0,0,0,7,2,0,0,25,16.560114,9.5769854,10.952397,5.2708569,0,0.45137304,5.643856,122,1.5538261,1.8399817,-1.8399817,0.14848173,0.15404703,63.501225,32.054516,17.238026,29.080677,0,6.6995511,0,62.005161,12.254904,18.842079,9.4210396,5.6825762,40.582169,0,0.82188606,0.50035971,0.15558395,0.17811391,0.49964029,0.022529956,244.39763,148.78793,46.264744,52.964294,148.57399,6.6995511,1.839,-1.837,1.839,-1.837,0.14845024,0.15405552,0.82188606,0.50035971,0.15558395,0.17811391,0.49964029,0.022529956,244.39763,148.78793,46.264744,52.964294,148.57399,6.6995511,0.14845024,0.15405552,17.811199,7.4861112,3.9837031,12.006225,4.9471087,2.5930638,2.5824392,42.612309,19.427691,8.101799,4,0,0,1,8,33.945694,0,0,17.742489,141.88741,89.809929,0,3.7557001,32.897186,28.281942,0,50.935009,0,50.111546,0,90.972672,0,79.57811,8.6627798,7.0856161,68.551125,50.935009,0,15.682831,121.11311,2.7567475,66.652031,126.74,0.81223565,297.36194,383.26929,2.3,9.1175289,-175.78442,-1129.4032,173.30917,-8.6194401,8.6194401,-1.13545,56.919708,13.011858,-3.0574348,34.58931,0.035521194,-2.5597329,-0.34412575,4.0630074,0.71667606,5.5641389,37.646744,8.9954329,-176.16066,-1133.1058,131.48665,-8.9998703,8.9998703,-1.19932,1.2494415,5405.7266,4.1671004,8.4594059,-155.09129,-1100.1812,120.74811,-8.7416,8.7416,-1.15939,553.10596,335.2467,217.85924,446.34933,106.7566,616.51868,400.20743,117.38745,216.31125,0.60611659,0.39388338,0.80698705,0.19301294,1.1146485,0.72356379,320.97055,1.1231478,0.039173637,3.9984314,1.9461249,0.79138279,277.17188
mol3872,O=C1Oc2ccccc2c2[nH0]c(N)c(cc12)C(=O)OC,264,10,0.5,1,5,2.9758973,8.3676529,745,36,12,30,50.684467,1.6894822,10,4,0.125,12,32,2,4,0.125,18,0,10.544309,7.8867512,5.8194585,3.6547005,0,270.24399,20,0,0,14,0,0,0,2,4,0,0,22,14.275657,9.154336,9.6133919,5.1329932,0,0.49991596,5.4594316,108,1.7725521,1.8575337,-1.8575337,0.16198294,0.16940832,27.206198,53.698238,28.428589,0,0,14.708499,14.708499,24.509808,36.764713,0,0,5.6825762,36.288715,2.503756,0.69778252,0.43251431,0.18190235,0.30221748,0.56748569,0.12031513,170.60754,105.74957,44.475048,73.892052,138.75002,29.416998,1.857,-1.857,1.857,-1.857,0.16208939,0.16962843,0.69778252,0.43251431,0.18190235,0.30221748,0.56748569,0.12031513,170.60754,105.74957,44.475048,73.892052,138.75002,29.416998,0.16208939,0.16962843,14.917356,6.0117188,2.72,10.073756,3.9674389,1.7649697,1.9983506,36.715931,17.340071,7.0664449,3,0,0,1,9,32.816418,0,0,17.742489,121.32652,60.773144,0,1.65,43.897076,32.276459,10.999887,0,54.095581,35.383869,0,94.158241,0,7.5713482,7.0383401,58.724319,27.785418,0,11.614578,8.2702427,121.11311,15.490929,35.383869,91.510002,0.81273586,244.49959,332.51147,1.927,6.7081423,-157.19177,-947.84729,-89.223671,-9.32757,9.32757,-1.19847,77.902893,25.587961,-2.8284066,44.038277,0.00043575262,-3.4353998,0.55084735,3.3596692,1.4367206,4.3657045,46.866684,5.785799,-157.56946,-942.73248,-103.77158,-9.3283195,9.3283195,-1.36426,0.58465207,3167.9248,3.4238081,5.9048982,-143.60052,-928.08014,-103.71087,-9.2499399,9.2499399,-1.32751,461.84482,294.51608,167.32872,347.07324,114.77158,546.91638,310.72943,127.18736,236.18692,0.6376949,0.36230507,0.75149322,0.2485068,1.1841995,0.67280054,260.53525,1.0950058,0.0041961949,3.6012883,1.6430242,0.2332844,246.79688
mol3876,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1cccc(C)c1,264,13,0.46153846,0.85714287,7,3.4593163,9.3331623,1997,49,12,46,74.031647,1.6093836,18,6,0.12244898,12,49,5,7,0.14285715,32,0,15.35429,12.196153,8.699564,5.9373927,0,374.39999,28,0,0,21,0,0,0,4,3,0,0,31,19.836134,14.137464,13.469234,8.2684212,0,0.39893496,5.9541965,152,1.4501997,2.3803535,-2.3803535,0.11549009,0.15054232,57.739098,57.963623,15.318564,8.6190128,10.324173,25.899061,0,74.466843,61.274521,0,9.4210396,3.8753545,27.270733,7.7675405,0.79125142,0.51140815,0.10811156,0.20874855,0.48859185,0.10063699,284.8027,184.07603,38.913628,75.136864,175.86353,36.223236,2.381,-2.381,2.381,-2.381,0.11549769,0.15035699,0.79125142,0.51140815,0.10811156,0.20874855,0.48859185,0.10063699,284.8027,184.07603,38.913628,75.136864,175.86353,36.223236,0.11549769,0.15035699,21.240376,9.0133333,4.2579994,14.708885,6.1494427,2.8743706,3.2304089,55.768272,24.893726,10.403168,4,0,0,3,15,36.554882,0,0,15.103616,218.90953,54.456234,13.566921,2.7223201,21.012543,31.285065,47.724434,25.385227,6.37115,55.931343,0,163.60326,0,38.839512,10.78632,47.724434,16.663008,46.39777,12.7423,28.767673,158.35983,13.274315,66.223206,94.029999,0.75772953,359.93958,494.1077,2.4990001,7.1456532,-204.78308,-1551.5084,32.50061,-8.1820898,8.1820898,-0.94607002,105.05332,28.982559,-0.10313287,55.909595,0.028686112,-10.072072,0.5261994,4.9360442,0.91675574,14.670241,56.01273,6.5872979,-205.21088,-1540.2354,1.0099,-8.3424797,8.3424797,-0.97499001,0.99590659,6347.3711,4.1174564,7.4970465,-186.18205,-1517.8698,-4.7706099,-8.0866499,8.0866499,-0.97965997,630.43781,372.21381,258.224,516.32446,114.11334,886.24109,614.8313,113.98981,271.40976,0.59040529,0.40959471,0.81899351,0.18100651,1.4057549,0.975245,383.36694,1.0731157,0.12226027,3.7101007,2.346663,1.297264,348.89062
mol3878,Clc1cc(Cl)c(NN=C(C#N)C=2=Nc3ccccc3N=2)c(Cl)c1,264,12,0.5,1,6,3.3667099,8.7437592,1259,35,6,30,52.587345,1.7529116,7,4,0.125,6,32,5,5,0.15625,20,1,13.654636,7.9641018,7.4981384,3.9820509,0,363.61499,23,0,0,15,3,0,0,5,0,0,0,25,16.396976,9.5685492,11.079719,5.6910715,0,0.45137304,5.643856,120,1.5196456,1.5165315,-1.5165315,0.169542,0.15895426,4.5197463,54.730461,20.299505,15.318564,0,11.190562,0,49.019615,113.25565,0,31.038883,11.365152,0,0,0.92741245,0.65868741,0.036574692,0.072587535,0.34131259,0.03601284,288.18243,204.67931,11.365152,22.555716,106.05885,11.190562,1.402,-1.401,1.402,-1.401,0.15977176,0.13633119,0.97843987,0.65868741,0,0.021560118,0.34131259,0.021560118,304.0386,204.67931,0,6.6995511,106.05885,6.6995511,0.15977176,0.13633119,17.811199,7.9200001,4.1587901,14.577,6.4190464,3.3458276,4.0682802,43.107552,12.872449,8.8973093,4,0,0,1,14,38.528683,0,0,9.4210396,228.64612,26.798204,0,4.5282741,0,26.158472,0,51.214245,0,50.234066,0,116.36092,0,120.20268,9.5555696,0,81.293419,3.5531414,16.601746,31.146795,105.85911,8.2702427,117.44593,72.900002,0.91157705,310.73813,398.88565,3.6470001,3.7328115,-180.68762,-1071.6283,210.38383,-8.9234104,9.1926298,-6.12392,155.89076,48.199993,3.9656882,35.810066,2.1858292,-3.6220531,-4.6853333,47.831306,81.909767,26.548895,31.844378,4.0595455,-178.27219,-1066.9244,166.392,-9.19695,9.2613201,-6.1617799,0.40771782,6741.374,4.3057947,4.0663037,-157.88678,-1039.2355,182.04144,-8.8598499,9.3988199,-6.31076,567.58704,190.01965,377.56738,562.40485,5.1821933,266.40753,528.97186,187.54773,262.56436,0.33478504,0.66521496,0.99086976,0.0091302181,0.46936864,0.93196613,325.57047,1.2020952,0.041804019,4.1911368,1.5686609,0.8569212,302.48438
mol3879,O=C1NC(=O)C(=NNc2ccc(OC)cc2)C(=O)N1,264,12,0.5,1,6,3.2878666,8.1629601,784,27,6,29,53.608421,1.8485662,10,4,0.13333334,6,30,4,5,0.16666667,20,0,9.8896074,6.309401,5.2433257,2.3213673,0,262.22501,19,0,0,11,0,0,0,4,4,0,0,20,13.828063,7.2925286,9.0965557,3.2996597,0,0.5023343,5.321928,94,1.7371401,2.1772873,-2.1772873,0.15135776,0.1597911,31.697208,38.316223,0,25.857038,6.6995511,25.899061,17.440542,49.019615,0,0,13.296394,13.566921,27.407623,2.503756,0.62846249,0.42031249,0.17273588,0.37153754,0.57968748,0.19880164,158.18648,105.79431,43.478302,93.517456,145.90962,50.039154,2.177,-2.177,2.177,-2.177,0.15158474,0.15985301,0.62846249,0.42031249,0.17273588,0.37153754,0.57968748,0.19880164,158.18648,105.79431,43.478302,93.517456,145.90962,50.039154,0.15158474,0.15985301,15.39,7.1358023,4.2314048,10.920049,4.9576383,2.8915496,2.8493502,33.635929,17.70207,6.4610634,4,0,0,3,5,50.121803,0,0,20.786192,98.89241,67.700981,0,-0.1709,47.021389,35.9925,47.724434,0,0,52.046875,0,70.572739,0,31.862392,6.5733099,71.586647,27.662895,36.0215,5.2434282,20.644976,70.572739,18.104271,35.383869,108.89,0.84912241,251.70393,308.81882,0.146,5.5319533,-158.44662,-888.08191,-66.160172,-8.9500504,8.9500504,-1.14885,53.661304,19.375277,-9.9247522,24.611723,0.00021633836,-6.7659259,0.7304846,1.8620809,1.4659871,7.0815239,34.536476,5.0161066,-158.88774,-885.4964,-85.275047,-8.9629402,8.9629402,-1.19068,0.55215466,4047.3967,3.9287179,5.7896895,-142.23564,-865.12183,-90.292007,-8.9340696,8.9340696,-1.27258,467.49557,285.1369,182.35866,294.03821,173.45735,620.74304,396.99481,102.77824,223.74823,0.60992432,0.39007571,0.62896472,0.37103528,1.3278052,0.84919482,255.90889,1.1446968,0.0035195244,4.0098095,1.36465,0.23788427,229.07812
mol3880,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccc2OCOc2c1,265,13,0.46153846,0.85714287,7,3.4516709,9.4383354,2140,52,12,44,73.008438,1.6592827,15,4,0.083333336,12,48,5,5,0.10416666,31,0,15.300543,11.825909,8.8518286,5.6427345,0,389.367,29,0,0,21,0,0,0,3,5,0,0,33,20.120592,13.714814,14.041714,7.932653,0,0.39679351,6.044394,164,1.3104429,2.6157818,-2.6157818,0.10474271,0.13699305,38.243385,62.229012,23.61659,29.820286,10.324173,25.899061,0,51.228157,49.019615,0,9.4210396,3.8753545,27.133842,12.775052,0.76713955,0.44662255,0.12743331,0.23286043,0.55337745,0.10542712,263.57809,153.45306,43.784248,80.007484,190.13251,36.223236,2.6140001,-2.615,2.6140001,-2.615,0.1048202,0.13690248,0.76713955,0.44662255,0.12743331,0.23286043,0.55337745,0.10542712,263.57809,153.45306,43.784248,80.007484,190.13251,36.223236,0.1048202,0.13690248,20.877869,8.5014582,3.7548106,14.658362,5.8872299,2.5738432,2.9757638,54.271896,24.786104,10.231721,4,0,0,2,14,36.554882,0,0,9.4210396,197.51003,69.681236,13.566921,2.2302001,43.012318,13.274315,47.724434,48.369339,6.37115,55.931343,0,128.74571,17.643185,13.243604,10.55205,47.724434,38.662785,46.39777,23.229156,8.0001755,123.50229,53.901611,32.897186,100.46,0.80240941,343.58557,485.24728,2.8139999,7.2718682,-221.743,-1635.3254,-13.99967,-8.8090897,8.8090897,-1.01379,105.84277,30.101908,0.06131449,51.936489,0.017605955,-8.9584255,0.31876957,4.9791365,0.50129002,18.488861,51.875172,6.471261,-222.2966,-1623.5734,-69.587837,-8.9077997,8.9077997,-1.0502599,1.0934932,7171.1797,4.2915654,7.057478,-202.54932,-1601.317,-53.044601,-8.8296604,8.8296604,-1.08685,615.36243,382.86996,232.49248,477.36871,137.99373,1000.8221,607.96783,150.37749,392.85425,0.62218612,0.37781391,0.77575213,0.2242479,1.6263945,0.98798335,371.57297,1.139437,0.15161273,4.0659165,1.7053287,1.5831654,341.71875
mol3881,Clc1cccc(c1)C=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O,265,12,0.5,1,6,3.3302963,9.2412949,1733,48,12,41,70.408325,1.7172762,14,4,0.090909094,12,44,5,5,0.11363637,27,0,14.988183,11.196153,8.51651,5.7260675,0,379.80298,27,0,0,20,1,0,0,3,3,0,0,30,19.129028,13.137464,12.969234,8.0993195,0,0.41024774,5.9068904,148,1.5119249,2.1620429,-2.1620429,0.12672463,0.1657432,42.763134,57.963623,6.6995511,8.6190128,10.324173,25.899061,0,51.228157,90.856468,0,9.4210396,3.8753545,27.133842,7.7675405,0.78105456,0.55548638,0.1131999,0.21894544,0.44451359,0.10574554,267.55099,190.28239,38.776737,74.999969,152.26855,36.223236,2.161,-2.161,2.161,-2.161,0.12679315,0.16566405,0.78105456,0.55548638,0.1131999,0.21894544,0.44451359,0.10574554,267.55099,190.28239,38.776737,74.999969,152.26855,36.223236,0.12679315,0.16566405,20.280001,8.3935947,3.8959417,14.668983,5.9896164,2.7522078,3.2541325,52.421101,20.280897,10.143936,4,0,0,2,16,36.554882,0,0,9.4210396,219.11177,47.756683,13.566921,3.1812,21.012543,13.274315,47.724434,25.385227,6.37115,55.931343,0,149.88951,17.643185,41.905392,10.47475,47.724434,16.663008,46.39777,12.7423,11.500782,141.14548,30.9175,72.04583,82,0.80921519,342.55096,469.34735,3.7379999,7.1473927,-204.04817,-1460.2017,38.178379,-9.0089798,9.0089798,-1.03109,98.403267,25.816908,-0.23733239,51.06876,0.032081716,-8.266387,0.40724865,4.4886427,0.39112291,16.589628,51.306091,6.8626451,-203.59009,-1444.754,-5.6122799,-9.0552502,9.0552502,-1.03142,1.0407026,6613.2207,4.1727977,6.9599485,-185.03891,-1427.6193,3.0158601,-8.9070702,8.9070702,-1.0793101,601.34973,322.50626,278.84348,497.63113,103.71857,696.93604,602.58075,43.662785,94.35527,0.536304,0.463696,0.82752371,0.17247629,1.158953,1.0020471,364.92834,1.1225358,0.15182014,3.7525771,1.7371607,1.4621581,338.34375
mol3885,O=C1NC(=O)C(=Cc2oc(cc2)c2ccc(C)cc2)C(=O)N1,265,13,0.46153846,0.85714287,7,3.4056711,8.5945644,1141,32,11,34,55.954185,1.6457114,12,3,0.083333336,11,36,4,4,0.11111111,21,0,11.674445,9.0414515,6.5800219,4.559401,0,296.28198,22,0,0,16,0,0,0,2,4,0,0,24,15.68987,10.568549,10.524878,6.3433366,0,0.46637034,5.5849624,116,1.4888977,2.1257236,-2.1257236,0.15499392,0.21423717,15.004698,29.857702,19.125578,17.238026,0,25.899061,17.440542,55.51239,51.228157,0,0,13.566921,27.407623,2.503756,0.68405086,0.54667884,0.15822694,0.31594911,0.45332116,0.15772219,187.96655,150.21884,43.478302,86.817902,124.56561,43.339603,2.1240001,-2.125,2.1240001,-2.125,0.15489642,0.21411765,0.68405086,0.54667884,0.15822694,0.31594911,0.45332116,0.15772219,187.96655,150.21884,43.478302,86.817902,124.56561,43.339603,0.15489642,0.21411765,16.84375,7.2664361,4.1103301,11.34816,4.7945843,2.6712308,2.4731686,41.569515,19.228483,7.9535999,3,0,0,2,11,40.700764,0,0,11.365152,146.69353,62.760399,0,2.00442,36.0215,15.347524,47.724434,0,8.6343956,12.692922,0,114.4935,17.643185,57.188232,7.85394,81.093994,0,36.0215,11.819971,8.6343956,105.85911,32.990707,33.326015,88.410004,0.79127425,274.78445,374.43655,1.739,4.3114986,-169.43066,-1042.626,-53.979591,-8.7814302,8.7814302,-1.52308,40.432327,12.603689,-16.301931,16.980352,0.068220899,-9.6937742,0.246104,2.4333229,0.69220847,8.1006365,33.282284,4.1259799,-169.85751,-1036.8359,-85.575981,-8.8363504,8.8363504,-1.44846,0.4720872,5418.6685,4.2765512,3.896513,-155.18315,-1018.7943,-84.241592,-8.8542299,8.8542299,-1.56977,527.50201,294.35504,233.14697,379.58563,147.91637,625.21014,495.43732,61.208076,129.77281,0.5580169,0.44198307,0.7195909,0.2804091,1.1852279,0.93921405,299.2717,1.1077256,0.03320539,4.363131,1.4278157,0.79506481,267.46875
mol3889,O=C1C(C)C2CC(OC(=O)C)C3C1(C2OC(=O)C)C1OC(OC(=O)C)C32C(OC(=O)C)CCC(C)(C)C2C1,265.20001,10,0.5,1,5,3.1220443,10.303976,3490,85,0,76,107.59602,1.4157372,38,15,0.1875,0,80,5,15,0.1875,75,0,23.107063,19.02458,13.571552,10.320221,1,534.60199,38,0,0,28,0,0,0,0,10,0,0,42,27.946865,19.411331,17.68219,10.712955,0,0.32014427,6.3923173,222,1.7905979,3.2600491,-3.2600491,0.080149829,0.10608261,215.74844,40.946644,8.458519,11.154908,0,58.833996,0,34.805252,56.243034,0,0,0,70.338364,10.015024,0.72522163,0.33837456,0.15863055,0.27477837,0.66162544,0.11614781,367.35681,171.40167,80.353386,139.18738,335.14252,58.833996,3.26,-3.2579999,3.26,-3.2579999,0.080061346,0.10620012,0.72522163,0.33837456,0.15863055,0.27477837,0.66162544,0.11614781,367.35681,171.40167,80.353386,139.18738,335.14252,58.833996,0.080061346,0.10620012,29.490931,10.071834,4.1937871,26.076601,8.875,3.6865177,6.0902591,82.63813,55.911865,13.316739,6,0,0,0,23,70.338364,0,0,0,326.46985,77.307541,0,2.7370999,0,36.669468,208.71162,0,17.643185,0,0,0,75.473625,233.2821,12.8845,174.31052,0,17.643185,34.4011,0,75.473625,36.669468,233.2821,131.5,0.77745169,506.54419,687.63373,2.5120001,3.2228973,-317.03195,-3404.8777,-342.50748,-8.9342499,8.9342499,-0.40924999,456.94803,262.25211,-7.9767146,102.11235,0.3356179,-5.525979,2.7096786,52.585442,0.82869744,37.800724,109.91949,8.7493458,-317.99664,-3289.1445,-204.84204,-6.8344598,6.8344598,-2.6143301,1.0578216,7840.4517,3.8296163,8.8971386,-296.48434,-3332.6218,-306.49274,-6.9917402,6.9917402,-2.1530399,685.47546,481.34158,204.1339,504.79239,180.68309,1569.1736,665.06824,277.20767,904.10529,0.70220101,0.29779899,0.73641205,0.26358798,2.2891753,0.97022909,516.28589,1.0803109,0.60332274,2.6144025,2.3318918,2.0307071,494.85938
mol3892,O=C1C(=CCC=C2C(=O)C3(C)CCC2C3(C)C)C2CCC1(C)C2(C)C,266,10,0.5,1,5,3.2239928,8.9775095,1482,52,0,57,66.432808,1.1654878,32,8,0.13333334,0,60,4,10,0.16666667,56,0,16.661432,15.844935,9.9803991,9.5721512,1,340.50699,25,0,0,23,0,0,0,0,2,0,0,28,18.413849,16.413849,11.482835,10.328134,0,0.43513325,5.8073549,154,1.4030763,1.30506,-1.30506,0.12687446,0.22358361,127.96158,8.5307722,0,16.917038,0,0,0,47.923645,136.99588,0,0,0,27.133842,0,0.92575485,0.5802325,0.074245162,0.074245162,0.41976753,0,338.32892,212.05336,27.133842,27.133842,153.40939,0,1.314,-1.3049999,1.314,-1.3049999,0.12633181,0.22375479,0.92575485,0.5802325,0.074245162,0.074245162,0.41976753,0,338.32892,212.05336,27.133842,27.133842,153.40939,0,0.12633181,0.22375479,18.367348,5.287797,2.0110803,15.945212,4.5620337,1.72699,2.9097037,63.421375,36.898624,9.9684677,2,0,0,0,21,27.133842,0,0,0,295.94431,16.917038,0,5.2796998,0,11.375222,47.724434,0,8.8215923,6.37115,0,35.286369,94.342026,199.95609,10.0021,47.724434,0,8.8215923,6.37115,0,129.6284,11.375222,199.95609,34.139999,0.6666972,365.46274,510.73709,3.862,2.1853828,-174.23579,-1467.9395,128.38763,-7.3241801,7.3241801,-1.6057,452.37195,300.15027,1.3670518,89.701385,0.18225224,-6.0552921,-8.0437088,62.644978,0.12473048,8.5045128,88.180794,3.6821599,-174.48055,-1442.7373,288.88391,-9.2657204,9.2657204,0.073399998,0.9116922,6719.1167,4.4421487,2.7289305,-164.59416,-1439.2374,174.79932,-7.3122902,7.3122902,-1.96524,622.92029,427.21762,195.70267,559.24231,63.677971,561.36395,255.39198,231.51497,305.97198,0.68583035,0.31416968,0.89777511,0.10222491,0.90118104,0.40999141,397.6037,0.92137861,0.087216273,4.4675279,1.4412904,1.3193682,369.5625
mol3893,ClC=1C(=O)C(C#N)=C(C#N)C(=O)C=1NCCc1ccccc1,266,12,0.5,1,6,3.326247,8.6129541,1115,36,6,32,56.025833,1.7508073,10,6,0.18181819,6,33,4,6,0.18181819,21,2,12.145782,8.8009653,6.7901988,4.7642369,0,311.728,22,0,0,16,1,0,0,3,2,0,0,23,16.11252,10.405413,10.595754,6.5412416,0,0.4530769,5.523562,108,1.8854548,1.6749333,-1.6749333,0.12980147,0.17008793,30.253868,28.026482,58.15485,0,16.917038,0,0,10.909853,90.856468,0,35.484978,0,27.270733,0,0.85165632,0.55232036,0.091551155,0.1483437,0.44767961,0.05679255,253.68649,164.52203,27.270733,44.187771,133.35223,16.917038,1.675,-1.678,1.675,-1.678,0.12955225,0.16984506,0.85165632,0.55232036,0.091551155,0.1483437,0.44767961,0.05679255,253.68649,164.52203,27.270733,44.187771,133.35223,16.917038,0.12955225,0.16984506,18.340265,8.7408953,4.3083901,12.809812,5.9912233,2.9128885,3.4884746,41.91193,15.24807,8.3858843,4,0,0,1,14,62.61882,0,0,5.6825762,196.47679,23.61659,0,1.7646379,18.01075,11.375222,47.724434,113.76178,3.185575,31.49691,0,88.215919,0,39.148643,7.9293699,47.724434,62.118713,18.01075,49.01757,0,107.08433,29.8148,39.148643,93.75,0.81165475,297.87427,384.06479,1.551,6.4707208,-165.55916,-996.09625,69.767853,-9.3830996,9.3830996,-2.5680599,52.074329,12.714512,-0.81140679,37.913383,0.00081920327,-6.2375979,0.7641502,2.749557,1.6442096,-2.068094,38.724792,5.9166441,-164.91139,-989.88354,68.057159,-9.6675501,9.6675501,-2.4862599,0.58328646,5578.5122,4.2303014,6.1727848,-149.01874,-971.72992,68.083298,-9.3255997,9.3255997,-2.6242399,533.90717,244.93779,288.96936,458.14554,75.761627,410.27081,484.89059,44.031567,74.619781,0.45876476,0.54123521,0.85809964,0.14190038,0.76843101,0.90819269,311.5452,1.0834469,0.0059537226,4.0943632,1.5005187,0.31592259,287.71875
mol3898,O=C(Nc1ccc(C)cc1)Nc1ccc(C)cc1,266,12,0.5,1,6,3.2976737,7.9966693,701,22,12,34,48.370377,1.4226582,16,6,0.17142858,12,35,1,6,0.17142858,22,0,10.52705,9.1188021,5.8468585,4.6427345,0,240.306,18,0,0,15,0,0,0,2,1,0,0,19,12.957819,10.543606,8.6310301,6.4206867,0,0.52150291,5.2479277,88,1.646986,1.4223763,-1.4223763,0.22839704,0.21653031,38.991417,34.123089,0,17.238026,0,0,17.440542,86.514969,53.436695,0,0,13.566921,0,0.27378201,0.88041669,0.587924,0.052910831,0.11958328,0.41207597,0.066672452,230.3042,153.79237,13.840703,31.281246,107.79308,17.440542,1.423,-1.423,1.423,-1.423,0.22839072,0.21644413,0.88041669,0.587924,0.052910831,0.11958328,0.41207597,0.066672452,230.3042,153.79237,13.840703,31.281246,107.79308,17.440542,0.22839072,0.21644413,14.409972,6.9632001,4.8979592,10.248212,4.8433371,3.3510284,2.75753,40.070686,19.769312,7.3327127,1,0,0,2,12,13.566921,0,0,11.365152,189.70193,30.839645,0,3.9474399,0,40.851456,0,0,6.37115,0,0,141.14548,0,96.02774,7.4999399,23.862217,0,0,6.37115,41.534996,141.14548,4.8299561,66.652031,41.130001,0.68485796,261.58545,350.88443,3.0910001,3.1180563,-124.65071,-761.13892,15.25581,-8.5072498,8.5072498,0.17069,47.879234,7.6378932,-6.4847088,34.026844,0.00041703376,-3.681597,0.58993888,3.2936485,0.34657574,2.3304935,40.511555,3.0210054,-124.89308,-756.02173,13.56609,-8.6515598,8.6515598,-0.017589999,0.42636749,4072.7112,4.1167974,3.0548418,-114.56182,-743.39832,0.33113,-8.4726801,8.4726801,0.049350001,506.84283,303.12314,203.7197,472.70673,34.136131,431.34424,289.89313,99.403458,141.45111,0.59806144,0.40193859,0.93264949,0.067350522,0.85104138,0.5719586,286.05261,0.93074214,0.0044530155,4.5871119,1.3724672,0.30610219,258.1875
mol3899,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C=C1N=C(OC1=O)c1ccccc1)C=C1N=C(OC1=O)c1ccccc1,266,18,0.5,1,9,3.8628054,10.220826,4829,61,18,52,88.908463,1.7097782,14,6,0.10714286,18,56,8,8,0.14285715,30,0,19.137745,14.082904,10.927451,7.6307683,0,510.418,38,0,0,26,0,0,0,4,8,0,0,42,26.810825,16.827698,18.295734,10.898979,0,0.32014427,6.3923173,204,1.2393473,3.1255383,-3.1255383,0.10193929,0.082645513,4.4170794,84.443459,13.399102,25.899061,0,13.399102,29.416998,36.764713,122.54904,0,0,11.365152,100.00345,0,0.65089506,0.61287892,0.25216076,0.34910497,0.38712108,0.096944205,287.47244,270.68234,111.3686,154.18471,170.97479,42.816101,3.1259999,-3.1259999,3.1259999,-3.1259999,0.10204735,0.08253359,0.65089506,0.61287892,0.25216076,0.34910497,0.38712108,0.096944205,287.47244,270.68234,111.3686,154.18471,170.97479,42.816101,0.10204735,0.08253359,29.490931,13.32,7.0875001,19.622412,8.7566862,4.620265,4.5217714,65.911102,26.204899,12.988941,4,0,0,0,20,38.498993,0,0,0,238.20915,154.98387,0,4.1919999,0,39.291363,69.724205,101.87002,12.7423,39.084553,0,211.71822,35.286369,5.513495,13.38468,83.895439,33.57106,101.87002,18.255795,5.513495,211.71822,60.406498,0,168.96001,0.84360492,441.65717,605.04382,5.9260001,2.3330307,-299.24899,-2367.2939,66.586563,-9.76544,9.76544,-2.03247,111.52906,29.3671,-8.8040504,56.252426,0.1158396,4.481936,0.64992362,4.8268561,0.88620836,20.316917,65.05648,2.4709272,-299.91095,-2352.823,36.066292,-9.6579199,9.6579199,-1.97465,0.73852348,13980.798,5.2336297,3.1789296,-272.5304,-2318.7715,1.00634,-9.8189802,9.8189802,-1.99379,768.44818,357.10046,411.34775,500.34372,268.10449,1116.296,1285.873,54.247288,169.57703,0.46470335,0.53529662,0.65110922,0.34889078,1.4526627,1.6733373,477.26022,1.2002774,0.068892345,5.2814713,1.7751907,1.3862463,425.25
mol3903,[S+2]([O-])([O-])(O)c1cc([N+](=O)[O-])ccc1C=Cc1ccc([N+](=O)[O-])cc1[S+2]([O-])([O-])O,266.5,13,0.46153846,0.85714287,7,3.500191,9.3340006,2086,45,12,38,75.679718,1.9915714,10,8,0.20512821,12,39,3,9,0.23076923,24,0,15.123133,7.6188021,9.8844519,4.3867512,0,430.37,28,0,0,14,0,0,0,2,10,0,2,29,21.275656,9.1209555,12.802567,6.2491498,0,0.38060221,5.8579812,146,2.0407724,2.6669693,-2.6669693,0.11653057,0.11145435,24.509808,67.244583,47.535374,0,0,13.399102,8.3692026,49.019615,0,0,0,64.033043,88.279861,0,0.51963097,0.55556774,0.42030039,0.480369,0.44443226,0.060068626,188.30937,201.33252,152.31291,174.08121,161.05807,21.768305,2.6700001,-2.668,2.6700001,-2.668,0.1164794,0.11131934,0.51963097,0.55556774,0.42030039,0.480369,0.44443226,0.060068626,188.30937,201.33252,152.31291,174.08121,161.05807,21.768305,0.1164794,0.11131934,24.271107,9.4276857,6.4975009,20.489447,7.9061852,5.4232507,5.7854772,47.32793,26.39607,9.2327261,6,0,0,2,14,64.033043,0,0,0,147.3103,104.28677,32.016521,1.0354,45.861504,110.51461,17.166298,101.87002,6.37115,3.1014678,0,105.85911,35.286369,5.513495,9.3929996,110.51461,45.861504,104.97148,6.37115,5.513495,105.85911,35.286369,17.166298,200.38,1.0043159,362.39059,428.52057,2.244,3.1795855,-257.11081,-1736.4399,-155.48451,-10.77715,10.77715,-2.1738901,59.255905,13.528246,-19.469944,31.009439,0.18762344,-22.64522,2.0812306,4.7242885,5.5399632,7.72508,50.479382,3.1525726,-260.27899,-1706.4076,171.73653,-11.01398,11.01398,-2.5613501,0.81015968,8205.8154,4.3665648,2.873986,-235.85483,-1685.6245,-178.05943,-10.88191,10.88191,-2.01091,574.06219,246.56181,327.5004,245.60677,328.45544,658.32001,873.77112,80.938599,215.45107,0.42950362,0.57049638,0.42783996,0.57216001,1.1467746,1.5220844,359.57584,1.3693105,0.049476761,3.6839244,1.8675802,0.81942904,314.29688
mol3908,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1,267,16,0.5,1,8,3.7140741,9.7243471,3117,47,18,50,85.516891,1.7103378,18,10,0.1923077,18,52,4,10,0.1923077,30,0,16.686335,12.342417,9.4760399,6.8902812,0,434.40799,32,0,0,22,0,0,0,4,6,0,0,34,23.087212,14.518297,15.329408,9.5656462,0,0.35236704,6.0874629,160,1.599546,2.7874026,-2.7874026,0.10087915,0.11690714,34.877728,88.898232,0,17.238026,25.899061,13.399102,0,61.274521,73.529427,0,0,0,94.995941,0.27378201,0.67209423,0.5606277,0.23214673,0.3279058,0.43937227,0.095759071,275.81793,230.07367,95.269722,134.56789,180.31215,39.298164,2.789,-2.7880001,2.789,-2.7880001,0.10075296,0.1169297,0.67209423,0.5606277,0.23214673,0.3279058,0.43937227,0.095759071,275.81793,230.07367,95.269722,134.56789,180.31215,39.298164,0.10075296,0.1169297,26.602076,13.185255,8.3227043,18.40439,9.0046606,5.6320324,5.1789155,59.934273,25.425726,11.482164,2,0,0,2,18,27.133842,0,0,11.365152,233.79207,120.55936,0,3.86534,0,60.7103,47.724434,101.87002,6.37115,37.736813,0,211.71822,0,11.02699,11.73022,61.895664,0,101.87002,6.37115,47.048492,249.45502,10.517568,0,149.84,0.80554765,410.3858,539.27039,3.928,8.8142643,-251.81697,-1895.6693,24.289709,-9.1291599,9.1291599,-1.81548,89.151688,13.568654,-14.209651,53.922905,0.19178954,-15.764309,2.1033638,6.3410745,3.7561615,13.023896,68.132553,9.4526215,-252.34883,-1874.4041,52.748878,-9.1332903,9.1332903,-1.92597,1.8716577,10599.93,4.939723,9.2342272,-229.30864,-1856.4457,-7.2179298,-9.1563597,9.1563597,-1.71395,707.95837,349.42355,358.53482,506.67828,201.28009,974.5423,999.59509,9.1112652,25.052784,0.49356511,0.50643486,0.71568936,0.28431064,1.3765531,1.4119405,432.9729,1.1131977,0.089832962,4.480082,2.476429,1.3427768,390.23438
mol3909,O=[N+]([O-])c1c(C)ccc2C(=O)c3ccccc3C(=O)c12,267.5,8,0.5,1,4,2.7605031,8.3997641,691,39,12,29,45.748764,1.5775436,9,2,0.064516127,12,31,3,2,0.064516127,16,0,10.544309,8.4641018,5.9850373,4.9880338,0,267.23999,20,0,0,15,0,0,0,1,4,0,0,22,14.438793,9.8614426,9.5197449,6.8770099,0,0.49991596,5.4594316,110,1.9155573,1.4466822,-1.4466822,0.19729389,0.19811425,21.630316,29.62035,2.2085397,8.458519,8.458519,6.6995511,0,31.002581,61.274521,0,0,0,61.064888,0,0.66919672,0.66549546,0.26501814,0.33080328,0.33450454,0.065785155,154.19482,153.342,61.064888,76.222961,77.075798,15.158071,1.4450001,-1.446,1.4450001,-1.446,0.19723183,0.19847856,0.66919672,0.66549546,0.26501814,0.33080328,0.33450454,0.065785155,154.19482,153.342,61.064888,76.222961,77.075798,15.158071,0.19723183,0.19847856,14.917356,5.6528926,2.390625,9.84375,3.6401515,1.5119901,1.7916371,36.709137,13.010863,7.1149187,2,0,0,0,13,27.133842,0,0,0,139.33015,57.547638,0,2.6786201,0,18.460838,0,50.935009,63.652306,0,0,105.85911,0,36.082764,7.1140399,54.810047,0,50.935009,15.927875,2.7567475,105.85911,11.375222,33.326015,79.959999,0.81105942,230.41779,329.49496,3.1930001,4.2924876,-152.99994,-940.22748,1.3793499,-10.37755,10.37755,-1.83205,67.758415,8.5966349,-2.3847623,46.671371,0.12889832,-6.5178366,2.1038878,3.1458211,1.1683402,7.1118007,49.056133,4.5695915,-153.29869,-934.11438,6.1322498,-10.10404,10.10404,-1.77113,1.1328936,2580.571,3.1074717,4.4642987,-140.87741,-919.05914,-20.90633,-10.44968,10.44968,-1.85806,445.4603,215.4532,230.0071,321.61194,123.84836,311.32986,332.59024,14.553894,21.260384,0.48366421,0.51633579,0.72197664,0.27802333,0.6988948,0.74662155,255.42206,1.1093831,0.013734127,3.1822627,1.6924187,0.37293795,240.89062
mol3910,O=CC=1C(=O)Oc2ccccc2C=1N,267.5,7,0.42857143,0.75,4,2.4806306,7.3405876,274,23,6,21,34.613014,1.6482387,7,2,0.090909094,6,22,3,2,0.090909094,13,0,7.1888466,5.3867512,4.0027752,2.8660254,1,189.17,14,0,0,10,0,0,0,1,3,0,0,15,10.129392,6.4222851,6.736382,4.0580783,0,0.61744827,4.9068904,72,2.1030161,1.3295733,-1.3295733,0.228219,0.22638954,8.9080906,25.520063,23.711952,18.504883,0,0,14.708499,12.254904,36.764713,0,0,0,29.637598,6.6511192,0.71132857,0.48289061,0.20541346,0.2886714,0.51710939,0.083257936,125.6646,85.308334,36.288715,50.997215,91.353485,14.708499,1.3279999,-1.329,1.3279999,-1.329,0.22816265,0.22648609,0.71132857,0.48289061,0.20541346,0.2886714,0.51710939,0.083257936,125.6646,85.308334,36.288715,50.997215,91.353485,14.708499,0.22816265,0.22648609,10.515555,4.2448978,1.8834721,6.7839298,2.6347528,1.1346656,1.2767128,25.773552,10.824449,5.0007401,2,0,0,1,7,27.133842,0,0,17.742489,89.709534,32.370327,0,0.4743,43.897076,7.7454643,67.869652,0,3.185575,3.185575,0,73.329483,0,5.2434282,4.92484,47.724434,10.999887,0,11.614578,35.653934,70.572739,7.7454643,20.14522,69.389999,0.80676645,176.66182,234.47926,1.3200001,9.0221291,-110.31128,-558.21643,-60.843189,-9.4156303,9.4156303,-1.12352,53.581154,17.903767,0.86307532,29.944468,0.033620164,-7.1811304,0.59644324,2.1965539,0.55134839,2.9063034,29.081392,7.7033963,-110.57774,-555.72382,-66.887077,-9.4295702,9.4295702,-1.2386301,1.1323677,1293.556,2.6149685,7.8777466,-101.25903,-544.5954,-70.897713,-9.4501104,9.4501104,-1.30555,355.9155,202.66208,153.25342,253.93611,101.97939,269.13525,203.67378,49.408669,65.461456,0.56941068,0.43058932,0.71347302,0.28652698,0.75617737,0.57225323,189.30409,1.1017271,0.0063127629,2.4343855,1.6000944,0.19341898,171.70312
mol3912,[Cl+3]([O-])([O-])([O-])[O-].[P+]([O-])(c1ccccc1)(c1ccccc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1,267.5,11,0.90909094,10,1,3.2948742,9.792078,2636,55,30,59,92.577217,1.5691054,22,5,0.080645159,30,62,0,5,0.080645159,32,0,21.12673,16.201706,14.117507,9.2974348,0,532.91602,37,0,0,29,1,0,0,0,6,1,0,40,26.304909,19.597801,17.748169,13.565646,0,0.32120815,6.321928,192,2.7287751e-08,2.8258772,-2.8258772,0.13039351,0.24205162,0,137.52739,0,0,0,0,16.917038,98.03923,147.05885,14.74075,0,67.279411,0,15.729136,0.79906046,0.68942899,0.1669212,0.20093954,0.31057104,0.034018334,397.36621,342.84738,83.008545,99.925583,154.44443,16.917038,2.829,-2.829,2.829,-2.829,0.1300813,0.24178155,0.79906046,0.68942899,0.1669212,0.20093954,0.31057104,0.034018334,397.36621,342.84738,83.008545,99.925583,154.44443,16.917038,0.1300813,0.24178155,29.969999,14.0625,8.4930611,23.266462,10.835622,6.5089312,6.8136916,76.331444,39.916553,14.703332,5,0,2,0,28,80.504791,0,17.244507,0,378.13187,20.491898,0,4.9886999,23.502996,0,100.00406,0,0,9.5073462,0,405.41885,0,11.008733,13.5439,131.94518,0,0,0,18.338022,388.15005,0,11.008733,98.489998,0.79120708,497.29181,673.5481,8.5760002,34.964935,-278.32736,-2371.335,319.41068,-9.44279,9.44279,-3.8157499,84.21833,3.9697795,-2.9027259,68.060394,0.021380469,-88.00647,-1.0521395,10.185802,21.03643,3.0331151,70.96312,37.127281,-279.05347,-2333.7656,443.67661,-8.9217196,8.9217196,-3.7697001,9.1217403,12822.831,4.9052663,35.505524,-258.66879,-2319.5632,47.636589,-9.8508902,9.8508902,-3.6961501,801.15039,366.19232,434.95807,647.83698,153.31343,1035.9581,1230.4965,68.765755,194.53833,0.45708311,0.54291689,0.80863339,0.1913666,1.2930882,1.5359119,532.57355,1.1149235,0.23185743,4.0004754,2.4385293,1.9262919,477.98438
mol3913,Brc1cccc2c(cccc12)C=NNc1ccc([N+](=O)[O-])cc1,267.5,13,0.46153846,0.85714287,7,3.5372894,8.7075396,1370,35,16,35,60.263599,1.7218171,12,4,0.10810811,17,37,2,5,0.13513513,18,0,13.525738,9.350853,7.6506176,5.3480763,0,370.20599,23,0,1,17,0,0,0,3,2,0,0,25,16.233841,11.242276,11.147867,7.6742344,0,0.45137304,5.643856,118,1.3919659,1.3613884,-1.3613884,0.19922563,0.1897545,52.416023,50.947281,0,8.6190128,0,6.6995511,0,84.806641,61.274521,0,3.8753545,9.4210396,33.931049,0,0.8395732,0.61959779,0.13895324,0.16042683,0.38040221,0.021473577,261.93884,193.30861,43.352089,50.05164,118.68187,6.6995511,1.363,-1.3609999,1.363,-1.3609999,0.19882612,0.18956649,0.8395732,0.61959779,0.13895324,0.16042683,0.38040221,0.021473577,261.93884,193.30861,43.352089,50.05164,118.68187,6.6995511,0.19882612,0.18956649,17.811199,8.3927336,4.5454545,13.558218,6.3034649,3.3792479,3.7158153,45.875515,16.324484,9.1977968,1,0,0,1,17,9.4210396,0,0,9.4210396,234.91516,47.330151,0,5.0297999,0,24.973845,17.214357,50.935009,3.185575,16.663008,0,184.63287,0,51.46759,9.6685104,7.0856161,16.663008,50.935009,3.185575,31.602757,176.43184,0,63.168449,70.209999,0.88543409,311.99048,418.10678,5.882,7.035984,-171.3427,-1074.028,120.13172,-9.0250902,9.0250902,-1.20503,86.83213,13.339329,-2.1119101,55.079941,0.029336493,-6.1590314,0.92596215,6.1852374,0.26764628,11.27233,57.191849,7.2228022,-171.29549,-1070.3773,125.41484,-9.2129498,9.2129498,-1.22729,1.15553,8969.1963,4.922152,7.3316665,-157.03534,-1050.1603,106.94699,-9.2222605,9.2222605,-1.27518,565.26819,263.83371,301.43445,470.81003,94.458153,359.60535,410.25229,37.600735,50.646935,0.46674079,0.53325921,0.83289677,0.16710326,0.63616771,0.72576576,329.8132,1.2359512,0.061684623,4.0338254,1.532638,1.0018566,299.53125
mol3916,ClC(=Cc1cccc(c1)C=C(Cl)c1ccc(C#N)cc1[N+](=O)[O-])c1ccc(C#N)cc1[N+](=O)[O-],268,18,0.5,1,9,3.896426,9.8697023,3857,55,18,46,83.0252,1.8048956,12,8,0.16666667,18,48,4,10,0.20833333,24,2,18.617838,12.928204,10.210752,7.4521356,0,491.28998,34,0,0,24,2,0,0,4,4,0,0,36,24.827698,15.672997,16.226784,10.681803,0,0.33644459,6.1699252,172,1.5272169,2.0919907,-2.0919907,0.13422723,0.12347721,24.509808,117.71336,0,0,0,13.399102,0,90.201408,95.928604,0,35.484978,0,67.862099,0,0.81743133,0.65036511,0.15246505,0.18256867,0.34963492,0.03010362,363.83817,289.47708,67.862099,81.2612,155.62227,13.399102,2.0910001,-2.0899999,2.0910001,-2.0899999,0.13438547,0.12344497,0.81743133,0.65036511,0.15246505,0.18256867,0.34963492,0.03010362,363.83817,289.47708,67.862099,81.2612,155.62227,13.399102,0.13438547,0.12344497,28.569445,13.5168,7.75,20.299194,9.4968042,5.402235,5.6699257,62.209515,17.790483,12.742946,2,0,0,0,26,35.484978,0,0,0,319.81165,81.2612,0,6.7201681,0,14.171232,0,197.19221,19.113449,0,0,183.43306,35.286369,83.810783,12.95128,14.171232,62.118713,101.87002,52.316944,12.514709,176.43184,35.286369,78.297287,139.22,0.85396123,445.09937,575.30713,7.7529998,4.4565406,-263.84497,-1932.5366,178.5883,-9.7986898,9.7986898,-1.5546401,104.72977,8.1808901,-5.1325941,53.97789,0.059027459,-7.2422199,1.5729895,5.3022633,0.3189812,35.636703,59.110485,4.9609704,-262.44681,-1915.3191,186.5257,-9.7842503,9.7842503,-1.69833,1.0585042,13323.756,5.2076812,4.5112395,-237.4214,-1891.9274,159.97359,-9.8273401,9.8273401,-1.6608,731.53735,302.67996,428.85742,596.74097,134.79639,632.90381,896.31201,126.17746,263.4082,0.4137587,0.5862413,0.81573546,0.18426453,0.86516947,1.2252443,469.09598,1.1763023,0.038289309,4.8100414,2.1222951,0.94121218,417.65625
mol3917,Brc1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1,268,11,0.45454547,0.83333331,6,3.1710756,8.0134706,660,25,6,25,53.225639,2.1290255,7,2,0.07692308,6,26,4,3,0.11538462,16,0,11.261817,5.309401,6.0211821,2.3213673,0,327.16199,18,0,1,10,0,0,0,4,2,0,1,19,13.120955,6.2925286,8.5585508,3.2996597,0,0.52150291,5.2479277,90,1.7611339,1.7551935,-1.7551935,0.16045655,0.18038702,8.9517593,30.228168,31.384512,25.857038,6.6995511,25.899061,0,49.019615,43.624847,0,13.296394,0,27.133842,0.27378201,0.7712903,0.50824869,0.1044623,0.2287097,0.49175131,0.1242474,202.36234,133.34848,27.407623,60.006237,129.0201,32.598614,1.7539999,-1.7539999,1.7539999,-1.7539999,0.16077536,0.18072976,0.7712903,0.50824869,0.1044623,0.2287097,0.49175131,0.1242474,202.36234,133.34848,27.407623,60.006237,129.0201,32.598614,0.16077536,0.18072976,14.409972,6.43787,3.9958377,12.777178,5.6655488,3.4969223,4.0216513,34.22155,13.978449,7.1435275,4,0,0,3,6,67.939392,0,0,20.786192,109.11104,52.46479,0,0.59320003,36.0215,31.447065,47.724434,0,0,16.663008,0,73.627838,0,93.90287,7.4808102,47.724434,16.663008,36.0215,0,23.700081,70.572739,13.558836,91.146126,114.68,1.0350264,262.36856,316.09048,0.84399998,3.7056541,-147.04988,-796.6485,33.993111,-9.3368196,9.3368196,-1.68128,48.123161,12.004269,-1.1364124,28.641109,0.00040475087,-5.31181,0.44118449,1.6117245,1.37278,5.4244704,29.777521,3.5095463,-148.5278,-797.06134,14.49949,-9.3705502,9.3705502,-1.51632,0.81703812,6593.1069,4.4891448,5.5874548,-132.97337,-774.79346,28.19993,-9.2708197,9.2708197,-1.92978,483.31653,257.18637,226.13017,377.72592,105.5906,451.10486,396.63232,31.056192,54.472565,0.53212821,0.46787179,0.78152907,0.21847092,0.93335289,0.82064712,268.58548,1.3677162,1.0326199e-05,3.4932599,1.4477534,0.011225383,239.20312
mol3919,O=C1OC(=O)C23Cc4ccccc4CC13Cc1ccccc1C2,268.5,9,0.44444445,0.80000001,5,2.8657041,8.8043737,969,50,12,39,50.937237,1.306083,16,0,0,12,43,2,0,0,29,0,12.671974,11.447229,8.0496244,7.2331276,1,304.345,23,0,0,20,0,0,0,0,3,0,0,27,15.656489,12.949383,11.145414,9.1742172,0,0.47555268,5.7548876,140,1.5596191,1.4680107,-1.4680107,0.18883492,0.17971699,34.123089,34.123089,0,0,0,29.416998,0,43.639412,98.03923,0,0,2.503756,27.133842,0,0.78044939,0.63691211,0.11018538,0.21955061,0.36308792,0.10936524,209.92482,171.31624,29.637598,59.054596,97.663177,29.416998,1.466,-1.4630001,1.466,-1.4630001,0.18894953,0.18045112,0.78044939,0.63691211,0.11018538,0.21955061,0.36308792,0.10936524,209.92482,171.31624,29.637598,59.054596,97.663177,29.416998,0.18894953,0.18045112,15.270233,5.2471604,1.9603475,11.252617,3.8086104,1.4066361,1.8633406,48.274689,21.323313,8.6255589,2,0,0,0,18,27.133842,0,0,0,198.53609,31.920755,0,2.64008,0,15.490929,58.724319,0,12.7423,75.473625,0,141.14548,0,0,8.3664999,58.724319,0,0,12.7423,0,216.61909,15.490929,0,43.369999,0.74120563,268.9794,410.60803,2.698,5.2380567,-162.25279,-1202.3204,-59.622581,-9.6238203,9.6238203,0.051100001,67.036163,10.615237,-2.9672124,44.541409,0.41695321,-5.4057956,0.25403699,5.3352332,0.12848268,5.8732948,47.508621,5.2622042,-162.55363,-1191.3391,-54.478901,-9.6564503,9.6564503,-0.23765001,0.77991354,3155.4128,3.2199194,4.7700033,-151.64247,-1182.7653,-70.666054,-9.6950397,9.6950397,-0.05257,499.02347,263.36548,235.658,404.47174,94.551712,386.09378,344.76767,27.707462,41.326115,0.5277617,0.47223833,0.81052649,0.18947348,0.77369863,0.69088465,300.91061,1.0767319,0.26655957,2.8495708,1.5018305,1.4712166,282.65625
mol3920,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1ccccc1O)C,268.5,12,0.5,1,6,3.3250992,9.3565941,1895,50,18,46,68.228386,1.4832258,18,6,0.12244898,18,49,3,7,0.14285715,28,0,15.202656,13.005553,8.8347559,7.0653839,0,370.40799,28,0,0,23,0,0,0,2,3,0,0,31,19.672998,15.38854,13.575387,10.02684,0,0.39893496,5.9541965,150,1.5318003,2.1764646,-2.1764646,0.12295138,0.16465022,15.004698,101.3738,0,0,20.648346,12.949531,0,80.022194,98.03923,0,0,5.6825762,13.566921,15.535081,0.81152636,0.5866397,0.095872194,0.18847364,0.41336033,0.092601441,294.43994,212.84601,34.784576,68.382454,149.97638,33.597878,2.177,-2.1789999,2.177,-2.1789999,0.12310519,0.16429555,0.81152636,0.5866397,0.095872194,0.18847364,0.41336033,0.092601441,294.43994,212.84601,34.784576,68.382454,149.97638,33.597878,0.12310519,0.16429555,21.240376,9.4276857,4.396462,14.31095,6.2506828,2.8816566,3.1947577,57.088272,23.935726,10.756688,4,0,0,2,16,19.249496,0,0,0,239.33595,56.664776,27.133842,5.1321998,28.509541,8.0155315,23.862217,25.385227,3.185575,19.971104,0,234.60483,0,46.839687,11.04546,23.862217,42.170757,28.509541,11.614578,13.513671,229.36139,8.0155315,33.326015,73.129997,0.73095703,362.82239,506.74387,4.2140002,4.4407454,-197.95596,-1523.5764,15.7571,-8.5769396,8.5769396,-0.77701998,121.02068,9.8484497,2.3440652,70.69841,0.12638643,-5.1641879,2.0939784,6.4035587,0.53814512,31.849895,68.354347,4.6541142,-198.33754,-1513.1057,-13.00745,-8.3864498,8.3864498,-0.76990998,0.29572374,6403.3149,4.1577873,4.325798,-182.39456,-1492.4708,-14.11679,-8.5461102,8.5461102,-0.77695,626.51031,363.38953,263.12079,531.38855,95.121742,791.099,573.34021,100.26875,217.75882,0.58002162,0.41997838,0.84817213,0.15182789,1.2627071,0.91513288,385.21091,1.032946,0.059448246,3.9541919,2.2771974,0.96411157,358.59375
mol3927,Brc1ccccc1NN=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O,270,13,0.46153846,0.85714287,7,3.4334567,9.3374109,1976,50,12,42,76.099213,1.811886,14,5,0.11111111,12,45,5,6,0.13333334,28,0,16.188114,10.618802,9.0573902,5.1547008,0,440.25699,28,0,1,19,0,0,0,5,3,0,0,31,19.836134,12.430357,13.486071,7.2996597,0,0.39893496,5.9541965,152,1.4644015,2.4422324,-2.4422324,0.12020867,0.14672776,40.495594,58.189251,6.6995511,23.937576,10.324173,25.899061,0,80.389565,61.274521,0,22.717434,3.8753545,27.133842,7.7675405,0.79658455,0.55100715,0.10517053,0.20341542,0.44899282,0.098244898,293.70349,203.15825,38.776737,74.999969,165.54521,36.223236,2.4430001,-2.441,2.4430001,-2.441,0.12034384,0.14666121,0.79658455,0.55100715,0.10517053,0.20341542,0.44899282,0.098244898,293.70349,203.15825,38.776737,74.999969,165.54521,36.223236,0.12034384,0.14666121,21.240376,9.0133333,4.1259766,16.100271,6.7570534,3.0688751,3.885371,53.731102,21.810898,10.51903,5,0,0,3,13,45.975922,0,0,18.842079,210.66156,61.155785,13.566921,2.7218001,21.012543,33.919292,47.724434,25.385227,3.185575,69.408775,0,149.444,0,51.46759,11.09022,47.724434,33.326015,46.39777,6.37115,31.700256,141.14548,16.031063,78.85128,106.39,0.90072912,368.70346,488.77847,3.2079999,6.7136307,-215.52911,-1571.566,76.233589,-8.5669699,8.5669699,-0.99299997,105.99178,29.245346,2.1759028,56.927082,0.050588306,-8.7568178,0.84449297,4.981245,0.89611441,13.943021,54.751179,6.3032312,-215.67734,-1562.6849,34.665119,-8.7798004,8.7798004,-1.0345401,0.90047687,8066.2612,4.2803869,6.1560392,-195.52748,-1533.0142,43.457649,-8.62535,8.62535,-1.07258,620.46851,323.3421,297.12637,515.77899,104.68951,789.9248,725.28546,26.215748,64.639328,0.52112579,0.47887424,0.83127344,0.16872656,1.2731103,1.168932,380.91617,1.2726489,0.12283581,3.6239018,2.2314804,1.270103,345.9375
mol3928,Brc1cc(Br)c(NN=C(C#N)C=2=Nc3ccccc3N=2)c(Br)c1,270,12,0.5,1,6,3.3667099,8.7437592,1259,35,6,30,52.587345,1.7529116,7,4,0.125,6,32,5,5,0.15625,20,1,16.144838,7.9641018,8.7432404,3.9820509,0,496.96799,23,0,3,15,0,0,0,5,0,0,0,25,16.396976,9.5685492,11.079719,5.6910715,0,0.45137304,5.643856,120,1.5196456,1.435102,-1.435102,0.17916201,0.16797352,6.7566237,45.690971,20.299505,15.318564,0,11.190562,0,136.26932,68.134659,0,31.038883,11.365152,0,0,0.9348222,0.71318555,0.032841165,0.065177828,0.28681445,0.032336663,323.50851,246.80801,11.365152,22.555716,99.256226,11.190562,1.3200001,-1.321,1.3200001,-1.321,0.16969697,0.14458743,0.98064071,0.71318555,0,0.01935927,0.28681445,0.01935927,339.36469,246.80801,0,6.6995511,99.256226,6.6995511,0.16969697,0.14458743,17.811199,7.9200001,4.1587901,16.705675,7.4058614,3.8798842,5.3791265,45.717552,15.482449,9.6465158,4,0,0,1,14,38.528683,0,0,9.4210396,263.9722,26.798204,0,4.9965739,0,26.158472,0,51.214245,0,50.234066,0,115.02442,0,140.61903,10.47777,0,81.293419,3.5531414,16.601746,29.810289,105.85911,8.2702427,137.86227,72.900002,1.1346806,346.06424,437.9805,4.2649999,3.6717434,-178.01753,-1060.1438,247.94048,-9.0255899,9.2167902,-6.1479702,157.84241,48.589737,4.1562881,36.962742,2.1878703,-3.7650218,-4.5727062,47.939011,82.098648,26.73576,32.806454,4.0061769,-177.36623,-1062.5588,196.14256,-9.1604404,9.2509003,-6.1528602,0.36084154,9497.6484,4.3716345,4.2241659,-162.65051,-1038.2046,225.56482,-9.1594601,9.4218597,-6.3341398,603.85394,177.33844,426.51553,598.1087,5.7452855,234.08673,563.427,249.17709,329.34027,0.29367769,0.70632231,0.99048561,0.0095143626,0.38765454,0.93305176,353.41513,1.4780405,0.041119728,4.2472959,1.555858,0.86126661,336.23438
mol3933,O=C1c2ccccc2C(=O)C1=C1Nc2ccc(cc2C=C1)c1ccccc1,270.5,14,0.5,1,7,3.5558689,9.1882553,1903,48,18,42,55.834873,1.3294017,15,1,0.021739131,18,46,4,2,0.043478262,24,0,14.399401,13.082904,8.7950001,7.8867512,0,349.38898,27,0,0,24,0,0,0,1,2,0,0,31,18.380104,15.672997,13.220346,11.249149,0,0.41972107,5.9541965,152,1.2111257,1.6204494,-1.6204494,0.12282237,0.17677188,17.816181,61.923943,8.6190128,16.917038,0,0,0,43.390331,134.80394,0,0,0,27.270733,0,0.91223973,0.66120946,0.087760277,0.087760277,0.33879057,0,283.47046,205.46501,27.270733,27.270733,105.27618,0,1.618,-1.618,1.618,-1.618,0.12299135,0.17676143,0.91223973,0.66120946,0.087760277,0.087760277,0.33879057,0,283.47046,205.46501,27.270733,27.270733,105.27618,0,0.12299135,0.17676143,18.992716,8.0246916,3.5446153,12.444885,5.1644049,2.2507544,2.3803861,54.945896,18.974106,10.477304,2,0,0,1,20,27.133842,0,0,5.6825762,234.57016,30.316141,0,5.1255999,0,29.385973,0,0,57.281158,5.9423227,0,235.73254,17.643185,2.7567475,10.66637,47.724434,0,0,15.499047,27.138649,229.36139,29.018406,0,46.169998,0.72121948,310.74118,484.44196,5.4720001,2.9574196,-178.86249,-1282.6152,52.105839,-8.3580799,8.3580799,-1.08225,100.53993,25.424465,-0.82268572,64.254631,0.0006949532,-3.7310276,-0.33333421,7.6709504,3.4600863,3.5225258,65.077324,2.869369,-179.04488,-1270.8612,42.274689,-8.4075699,8.4075699,-1.04162,0.2735683,8315.5605,4.8785543,2.7985029,-165.7487,-1259.8949,33.54694,-8.2905397,8.2905397,-1.17237,595.57355,296.42157,299.15198,547.3418,48.23175,479.61011,484.02786,2.730391,4.4177728,0.49770775,0.50229222,0.9190163,0.080983698,0.80529118,0.81270885,353.35226,0.9954102,3.3975739e-05,5.1047382,1.6149966,0.02975486,351
mol3934,O=C1N=CN=C2N(NC=C21)c1ccccc1OC,270.5,8,0.5,1,4,2.8404255,8.0628929,565,29,6,28,48.367107,1.7273967,10,3,0.1,6,30,4,3,0.1,20,0,9.6222391,6.9641018,5.355629,2.6160254,1,242.23799,18,0,0,12,0,0,0,4,2,0,0,20,12.53517,8.1293917,8.8088617,3.7247448,0,0.53921634,5.321928,96,1.7262027,1.6605413,-1.6605413,0.17061704,0.20825291,41.743572,43.031178,33.960831,19.809576,0,12.949531,0,24.509808,24.509808,0,5.6825762,9.5579309,13.566921,2.503756,0.83358973,0.34651411,0.11055129,0.16641025,0.65348589,0.055858962,193.24734,80.330803,25.628607,38.57814,151.49469,12.949531,1.6619999,-1.6619999,1.6619999,-1.6619999,0.17027678,0.20818292,0.83358973,0.34651411,0.11055129,0.16641025,0.65348589,0.055858962,193.24734,80.330803,25.628607,38.57814,151.49469,12.949531,0.17027678,0.20818292,13.005,5.5510206,2.4000001,8.515461,3.534272,1.4964952,1.6719975,33.791931,17.766069,6.4550452,3,0,0,1,8,24.932074,0,0,9.4210396,146.19096,41.801922,0,0.8707,31.889908,7.5867038,40.647747,0,0,72.140503,0,87.787094,0,8.0001755,6.7625699,23.862217,44.570946,20.89002,8.4290028,2.7567475,87.787094,7.5867038,52.169399,66.290001,0.79195577,231.82549,305.87314,1.268,8.8779049,-136.07031,-809.62848,92.328957,-8.8206396,8.8206396,-1.2384599,86.388763,47.287243,0.0558879,34.988953,0.00013370441,-4.8546166,-1.3926914,4.1010556,0.44353163,1.4040719,34.933064,7.6137209,-136.38416,-808.73035,51.984638,-8.8755703,8.8755703,-1.32347,0.71658611,2421.1521,3.1614761,8.6711416,-121.80601,-788.36835,46.005322,-8.7332201,8.7332201,-1.35417,434.84863,307.19736,127.65128,369.23816,65.610497,510.56201,212.15643,179.54608,298.40558,0.70644665,0.29355338,0.84911877,0.15088123,1.1741143,0.48788568,243.25275,1.0633218,0.006961952,2.9050386,1.92782,0.24239153,227.8125
mol3941,O=C1OC(=NC1=Cc1ccc(cc1)C=C1N=C(OC1=O)c1ccccc1)c1ccccc1,271,19,0.47368422,0.89999998,10,3.9955368,9.6576967,3536,47,18,48,71.866768,1.4972243,16,4,0.07692308,18,52,6,6,0.11538462,28,0,16.765024,14.237604,9.9166069,7.7974348,0,420.42398,32,0,0,26,0,0,0,2,4,0,0,36,21.915638,17.087212,15.653,11.232313,0,0.36708876,6.1699252,172,1.0317857,2.3324108,-2.3324108,0.13660215,0.11021954,4.4170794,68.246178,13.399102,25.899061,0,0,29.416998,28.926888,171.56865,0,0,11.365152,32.141354,0,0.81077528,0.63314587,0.11289235,0.18922471,0.36685413,0.076332353,312.45697,244.00204,43.506508,72.923508,141.37842,29.416998,2.332,-2.3340001,2.332,-2.3340001,0.13679245,0.11011139,0.81077528,0.63314587,0.11289235,0.18922471,0.36685413,0.076332353,312.45697,244.00204,43.506508,72.923508,141.37842,29.416998,0.13679245,0.11011139,23.728395,11.16,5.9917355,15.646478,7.2509937,3.8525522,3.5453908,61.836689,25.879313,11.986346,4,0,0,0,20,38.498993,0,0,0,261.77008,73.722672,0,4.3755999,0,25.120131,69.724205,0,12.7423,39.084553,0,247.00458,35.286369,0,12.0538,69.724205,33.57106,0,18.255795,0,247.00458,60.406498,0,77.32,0.75447589,385.38046,557.23981,5.9860001,5.2401929,-227.21664,-1635.0483,45.281559,-9.0425301,9.0425301,-1.51492,95.842346,27.052006,1.197176,57.2216,0.037707936,-2.8056669,-0.32516918,4.3713679,0.35013327,7.4848356,56.024422,4.935935,-227.63425,-1629.9318,-7.1718402,-9.0243597,9.0243597,-1.3789999,0.78575641,15075.55,5.988152,4.2044291,-209.11716,-1605.3229,7.58426,-9.1346998,9.1346998,-1.5078599,723.27832,376.71219,346.56613,595.29547,127.98285,878.4928,808.88531,30.146061,69.607483,0.52083987,0.47916013,0.82305175,0.17694828,1.2145985,1.1183597,430.21121,1.0601708,0.0090420172,6.0836601,1.8791399,0.57849234,396.5625
mol3942,O=C1CC(C)(C)CC=2Nc3c4ccccc4ccc3C(c3ccc(N(C)C)cc3)C1=2,271.5,12,0.5,1,6,3.3280609,9.5610781,2194,57,16,58,74.774994,1.2892241,28,6,0.096774191,17,62,2,6,0.096774191,43,0,18.120529,16.765066,10.661798,8.8396397,0,396.534,30,0,0,27,0,0,0,2,1,0,0,34,21.043242,18.758783,14.338137,11.456256,0,0.38632196,6.0874629,172,1.4322151,1.6083055,-1.6083055,0.10062425,0.18174525,105.72861,42.653858,8.6190128,8.458519,0,0,0,86.314117,135.53459,0,0,0,13.703812,0,0.96582699,0.58739442,0.034173027,0.034173027,0.41260558,0,387.30872,235.55252,13.703812,13.703812,165.46001,0,1.609,-1.6059999,1.609,-1.6059999,0.10068365,0.18181819,0.96582699,0.58739442,0.034173027,0.034173027,0.41260558,0,387.30872,235.55252,13.703812,13.703812,165.46001,0,0.10068365,0.18181819,21.82526,8.4082842,4.0833335,16.445576,6.2695622,3.0221136,3.4368854,69.192207,34.207794,12.115488,1,0,0,1,23,13.566921,0,0,5.6825762,329.569,28.557173,0,6.1064,3.1243138,23.698362,23.862217,0,6.37115,71.736694,4.4107962,181.57777,37.736813,72.165527,12.52307,23.862217,0,3.1243138,16.724268,28.670174,214.16866,5.6876111,132.44641,32.34,0.67638254,401.01251,586.25696,5.5609999,3.872484,-198.41971,-1769.4071,48.123058,-7.7681599,7.7681599,-0.41869,105.51331,15.721346,-0.2169209,75.527802,0.15002492,-2.6248865,0.71695244,10.199646,0.20306821,3.1975455,75.74472,3.61028,-198.73711,-1754.9231,60.393719,-8.0432796,8.0432796,-0.51213998,0.48817685,6736.249,4.1216288,3.4674964,-184.23126,-1744.0001,24.677191,-8.14363,8.14363,-0.58710998,675.18671,437.83203,237.35468,651.72125,23.465427,704.47174,381.19162,200.47734,323.28012,0.64846069,0.35153931,0.96524602,0.034753986,1.0433732,0.56457216,435.98972,0.95716131,0.17270936,3.367341,2.9035783,1.3994102,414.28125
mol3943,FC(F)(F)C1=NNC(=O)C1=NNc1[nH][nH0]c(c1)c1ccccc1,271.5,12,0.5,1,6,3.4323058,8.7276154,1303,32,11,32,63.100296,1.9718843,9,4,0.11764706,11,34,3,5,0.14705883,20,0,11.347884,6.9641018,6.3507457,3.4880338,0,322.25,23,0,0,13,0,3,0,6,1,0,0,25,16.449383,8.2067423,10.948508,4.9216685,0,0.45137304,5.643856,122,1.4708149,2.2400839,-2.2400839,0.19559337,0.1182652,14.463444,32.291866,11.190562,39.256142,0,12.949531,9.0455017,0,61.274521,0,67.86438,3.8753545,17.442276,0,0.83937663,0.5579623,0.079055615,0.16062336,0.4420377,0.081567742,226.34091,150.45653,21.317631,43.312664,119.19704,21.995033,2.24,-2.24,2.24,-2.24,0.19553572,0.11830357,0.83937663,0.5579623,0.079055615,0.16062336,0.4420377,0.081567742,226.34091,150.45653,21.317631,43.312664,119.19704,21.995033,0.19553572,0.11830357,17.811199,7.4861112,4.3456788,12.309689,5.0789456,2.9070537,2.7182713,37.954136,16.385862,7.4080954,4,0,0,3,11,41.83004,0,0,28.263119,141.83092,44.238747,0,1.8927,17.888229,53.083031,40.525223,0,0,33.326015,0,111.80143,0,47.20826,7.6714101,23.862217,94.869362,42.310753,0,26.158472,105.85911,10.772279,0,94.529999,0.91661096,269.65356,351.5668,2.93976,2.6767805,-208.20206,-1195.4286,10.03631,-8.98137,8.98137,-1.61384,55.922417,22.878834,2.6956599,27.141832,0.00025329442,-7.966485,-0.20657837,3.0309169,0.85041153,3.0771575,24.446173,3.2685883,-207.70363,-1191.3431,-38.730759,-8.9937897,8.9937897,-1.81294,0.6717577,6121.8105,4.3585644,2.7547047,-184.88861,-1150.7521,-30.17495,-9.0143404,9.0143404,-1.9012901,517.72986,246.74026,270.98959,454.70425,63.025623,552.69818,607.01672,24.249332,54.318504,0.4765811,0.5234189,0.87826544,0.12173457,1.0675416,1.1724583,292.93793,1.2501667,0.0040011462,4.3087745,1.5758384,0.27254987,257.76562
mol3944,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1ccccc1,272,13,0.46153846,0.85714287,7,3.4083242,9.2298851,1793,47,12,43,70.135933,1.6310682,16,5,0.10869565,12,46,5,6,0.13043478,29,0,14.43164,11.273502,8.2888803,5.5267091,0,360.37299,27,0,0,20,0,0,0,4,3,0,0,30,18.965891,13.26722,13.075387,7.8745747,0,0.41024774,5.9068904,146,1.459991,2.358115,-2.358115,0.11657924,0.15196203,44.94294,62.229012,15.318564,8.6190128,10.324173,25.899061,0,53.510628,73.529427,0,9.4210396,3.8753545,27.270733,7.7675405,0.7807551,0.511733,0.11354765,0.21924488,0.48826703,0.10569724,267.57062,175.37473,38.913628,75.136864,167.33276,36.223236,2.3570001,-2.358,2.3570001,-2.358,0.11667374,0.15182358,0.7807551,0.511733,0.11354765,0.21924488,0.48826703,0.10569724,267.57062,175.37473,38.913628,75.136864,167.33276,36.223236,0.11667374,0.15182358,20.280001,8.7885342,4.0247245,13.836246,5.900002,2.6695538,3.0234771,52.674686,22.707312,9.9501009,4,0,0,3,14,36.554882,0,0,15.103616,203.10104,54.456234,13.566921,2.4138999,21.012543,31.285065,47.724434,25.385227,3.185575,55.931343,0,181.24644,0,5.513495,10.31262,47.724434,16.663008,46.39777,9.5567245,28.767673,176.00302,13.274315,32.897186,94.029999,0.76727587,342.70749,469.67853,2.164,6.8812318,-198.02576,-1455.9294,39.19088,-8.2221804,8.2221804,-0.93551999,102.71808,29.110209,0.034430437,54.129772,0.018095298,-9.2426119,0.52543813,4.5724759,0.94127208,14.362083,54.095345,6.5015583,-198.42126,-1445.8167,8.6167603,-8.3373604,8.3373604,-0.98118001,0.97189534,5916.3687,4.0518327,7.1705065,-179.69025,-1422.9845,4.4388099,-8.1161404,8.1161404,-0.98464,602.68396,350.23651,252.44749,488.02039,114.66359,825.50745,595.27118,97.789009,230.23624,0.58112794,0.41887206,0.80974507,0.19025491,1.3697186,0.98770034,361.39157,1.0909547,0.12115432,3.7491751,2.1434598,1.304984,330.32812
mol3947,[I-].[I-].[N+](C)(C)(C)C1CCCCC([N+](C)(C)C)CCCC1,272,9,1,0,0,3.002975,8.0397234,619,26,0,56,71.094574,1.269546,36,8,0.14814815,0,54,0,8,0.14814815,54,0,18.776907,12.811555,7.8326726,4.6329932,0,510.28598,20,0,0,16,0,0,2,2,0,0,0,18,13.811555,12.811555,8.2103434,4.6329932,0,0.43646982,5.1699252,88,0,2.8496542,-2.8496542,0.033454012,0.35091978,103.05143,231.03177,0,0,0,0,0,34.805252,0,0,0,0,0,116.17611,0.76049352,0.31126034,0.23950648,0.23950648,0.68873966,0,368.88846,150.98135,116.17611,116.17611,334.08319,0,2.848,-2.848,2.848,-2.848,0.033356741,0.3511236,0.76049352,0.31126034,0.23950648,0.23950648,0.68873966,0,368.88846,150.98135,116.17611,116.17611,334.08319,0,0.033356741,0.3511236,22.283951,9.1065092,8.1479292,30.442825,12.643089,11.445693,19.244568,65.064545,44.635452,11.187099,0,2,2,0,16,0,116.17611,0,0,343.26382,0,0,-2.7216001,139.74216,0,7.9639373,0,0,197.38312,0,0,150.94725,0,8.0576801,139.74216,0,0,7.9639373,0,150.94725,0,197.38312,0,0.9795627,485.06458,520.93243,5.882,108.45501,-158.04834,-1213.6494,13.77398,-1.8171099,1.8171099,-1.81559,107.60662,23.084473,27.923563,73.599358,0,-186.18291,1.8421595,15.445024,3.3623257,-6.364397,45.675797,79.908424,-157.94733,-1197.7961,182.93433,-3.81005,3.81005,-3.3088901,26.068928,34760.66,8.2534819,84.165062,-145.2896,-1173.3577,-43.317741,-3.9066601,3.9066601,-3.2375801,757.41687,458.31967,289.06519,480.71332,276.70352,1305.2944,823.25763,169.25447,482.03674,0.60510886,0.3816461,0.63467473,0.36532527,1.72335,1.086928,446.93088,1.4297479,0.073122337,4.2442498,1.5113355,1.1476936,356.90625
mol3948,O=C(Nc1cccc(N=Nc2cccc(NC(=O)C)c2)c1)C,272,13,0.46153846,0.85714287,7,3.520164,8.591918,1237,27,12,38,61.421246,1.6163486,16,8,0.20512821,12,39,3,9,0.23076923,24,0,12.329726,9.6188021,6.6981964,4.6427345,0,296.32999,22,0,0,16,0,0,0,4,2,0,0,23,15.949383,11.120955,10.524878,6.4206867,0,0.4530769,5.523562,106,1.686793,1.7804092,-1.7804092,0.12476648,0.18327177,76.486771,47.52219,0,17.238026,25.899061,0,0,73.529427,24.509808,18.842079,0,0,27.133842,0.27378201,0.82883525,0.46330354,0.088004321,0.17116474,0.53669643,0.083160415,258.1283,144.28894,27.407623,53.306686,167.14606,25.899061,1.78,-1.778,1.78,-1.778,0.1247191,0.18335208,0.82883525,0.46330354,0.088004321,0.17116474,0.53669643,0.083160415,258.1283,144.28894,27.407623,53.306686,167.14606,25.899061,0.1247191,0.18335208,18.340265,9.333333,6.9788799,12.616021,6.2951388,4.6401515,3.609982,44.832687,22.047312,8.4490232,4,0,0,2,10,45.975922,0,0,11.365152,185.28485,52.697266,0,4.0187998,0,46.53907,47.724434,0,0,33.326015,0,141.14548,0,77.679024,8.56674,47.724434,33.326015,0,0,47.048492,141.14548,10.517568,66.652031,82.919998,0.73992622,311.435,400.48587,2.5680001,3.8212628,-161.97491,-1011.295,33.836761,-9.0577803,9.0577803,-0.82710999,73.369194,27.627295,-7.8049488,35.835579,0.028570773,-4.765955,0.14250743,3.2378387,1.532944,6.497407,43.640526,3.525799,-162.31567,-1007.7911,20.70652,-8.9498997,8.9498997,-0.88598001,0.71589249,6880.2866,4.8185396,3.8485177,-146.45013,-986.56598,5.6442199,-8.95403,8.95403,-0.88165998,566.43896,359.03699,207.40201,457.96338,108.47559,639.08582,368.76077,151.63496,270.32504,0.63384932,0.36615065,0.80849552,0.19150446,1.1282518,0.65101588,327.608,1.0224335,0.055227373,4.8962364,1.2161754,1.1506402,289.82812
mol3950,Brc1ccc2O[P+]([O-])(OCC)C3(C(=O)OCC)C(c2c1)C1([P+]([O-])(Oc2ccc(Br)cc2C31)OCC)C(=O)OCC,273,10,0.40000001,0.66666669,6,3.0984232,10.463326,3934,90,12,68,119.91082,1.7633945,28,14,0.19444445,12,72,2,14,0.19444445,58,0,27.140915,16.447229,17.507929,8.5365458,1,722.25598,40,0,2,26,0,0,0,0,10,2,0,44,29.087212,17.84457,19.016405,10.159798,0,0.30726835,6.4594316,228,1.8284185,3.3905311,-3.3905311,0.094766773,0.096212573,111.18395,89.473488,0,0,0,0,56.750996,115.44186,124.74506,0,0,31.458273,36.465786,14.339456,0.76026148,0.55608433,0.14186817,0.23973852,0.44391567,0.097870357,440.84436,322.45044,82.263512,139.01451,257.40842,56.750996,3.3840001,-3.3900001,3.3840001,-3.3900001,0.094858155,0.096165195,0.76026148,0.55608433,0.14186817,0.23973852,0.44391567,0.097870357,440.84436,322.45044,82.263512,139.01451,257.40842,56.750996,0.094858155,0.096165195,31.425619,11.493061,4.2592473,32.607719,11.936807,4.4266458,9.7308016,85.810204,63.477795,15.853301,6,0,0,0,24,67.924057,0,0,0,401.30695,88.007492,0,4.9466,58.710793,15.490929,83.567467,83.705032,6.37115,0,8.8215923,111.96931,0,265.29803,15.229,128.435,13.843261,0,25.679598,6.110209,105.85911,99.195961,254.81119,123.66,0.97541702,579.85883,740.45868,4.0440001,1.4623122,-341.82404,-3428.989,-397.34894,-9.5627499,9.5627499,-0.62813997,62.535534,39.269112,-19.018251,20.437065,0.013052123,-0.025981816,-12.718672,13.248617,1.261139,2.2863588,39.455315,1.6197534,-344.70291,-3374.0513,-324.41806,-9.4001703,9.4001703,-1.8545001,0.91879255,13494.292,4.3224449,0.5308013,-320.87085,-3338.2588,-378.06036,-9.1928501,9.1928501,-0.47110999,816.52197,433.94144,382.58054,742.46497,74.056976,1468.4578,1296.948,51.360909,171.50983,0.53145105,0.46854898,0.90930194,0.090698086,1.7984303,1.5883811,598.93799,1.301912,0.43489397,3.0687947,2.6391962,2.0237625,554.76562
mol3953,FC(F)(F)C1=NNC(=O)C1=NNc1ccccc1C(=O)O,274,9,0.44444445,0.80000001,5,3.1050923,8.5001688,942,31,6,28,59.39093,2.1211047,7,5,0.1724138,6,29,4,6,0.20689656,19,0,10.101432,5.809401,5.4205794,2.8273504,0,300.19598,21,0,0,11,0,3,0,4,3,0,0,22,15.620955,6.7925286,9.8035488,3.9385049,0,0.46827638,5.4594316,108,1.943974,2.3276789,-2.3276789,0.18823284,0.14067695,6.6995511,19.270084,0,30.637129,10.324173,27.65803,9.0455017,24.509808,24.509808,0,58.44334,3.8753545,27.133842,7.7675405,0.65660942,0.58525336,0.15518506,0.34339061,0.41474664,0.18820556,164.06972,146.2397,38.776737,85.804443,103.63447,47.027706,2.3280001,-2.325,2.3280001,-2.325,0.18814433,0.14064516,0.65660942,0.58525336,0.15518506,0.34339061,0.41474664,0.18820556,164.06972,146.2397,38.776737,85.804443,103.63447,47.027706,0.18814433,0.14064516,17.355371,7.0507812,4.260355,12.395909,4.9436417,2.9447973,2.9181399,32.504551,14.497449,6.376699,5,0,0,4,9,32.409,0,0,18.842079,110.21393,47.756683,27.133842,1.2007999,17.888229,44.165489,23.862217,25.385227,27.047791,33.326015,0,70.572739,0,47.637089,6.60917,47.724434,78.206352,51.03297,3.185575,20.644976,70.572739,18.517742,0,103.15,0.9769451,249.87416,307.2803,1.65576,2.6750307,-205.84222,-1137.1873,-142.06834,-9.4857798,9.4857798,-1.68866,70.683571,27.263126,2.7374215,28.80061,0.078025565,-7.7283573,-0.031519018,2.677,1.367136,11.896327,26.063187,2.4128153,-205.42525,-1131.1406,-168.7952,-9.8103399,9.8103399,-1.76913,0.33713621,3609.241,3.4674122,2.6173882,-184.74402,-1095.179,-163.64307,-9.4324503,9.4324503,-1.88124,452.42831,182.728,269.70032,320.09271,132.3356,425.39078,627.05328,86.972336,201.66249,0.40388274,0.59611726,0.70749933,0.2925007,0.94023901,1.3859726,260.01904,1.3451337,0.03088367,3.0339861,1.7987043,0.53318518,223.17188
mol3958,O=C1N=C(N=C2=CC=CC=C12)C1=Cc2ccccc2OC1=N,275,11,0.45454547,0.83333331,6,3.1693799,8.6285505,1010,38,6,32,50.538963,1.5793426,10,1,0.028571429,6,35,8,2,0.057142857,21,0,11.407076,9.1961527,6.7388506,4.9820509,0,288.28598,22,0,0,17,0,0,0,3,2,0,0,25,15.104083,10.982763,10.720346,7.1161566,0,0.47938794,5.643856,122,1.450459,1.6638764,-1.6638764,0.17299873,0.17433816,2.2085397,51.264072,0,32.759106,0,12.949531,0,49.019615,67.974068,0,11.365152,0,28.267481,0,0.83887494,0.6122818,0.11050291,0.16112506,0.3877182,0.050622158,214.59056,156.62633,28.267481,41.217014,99.181252,12.949531,1.6619999,-1.663,1.6619999,-1.663,0.1732852,0.17438364,0.83887494,0.6122818,0.11050291,0.16112506,0.3877182,0.050622158,214.59056,156.62633,28.267481,41.217014,99.181252,12.949531,0.1732852,0.17438364,15.5232,6.4814816,3.04,9.7531481,3.9723203,1.82968,1.7610285,41.491928,16.44607,8.0798464,4,0,0,1,12,24.932074,0,0,0,148.90207,54.75145,17.742489,2.5936699,10.999887,13.932831,23.862217,0,3.185575,39.942207,0,172.81744,17.643185,5.2434282,8.4443703,23.862217,44.570946,31.671967,14.800153,0,141.14548,31.576015,0,74.870003,0.77117521,255.80757,373.82684,3.848,2.8066244,-154.84279,-990.64142,113.50424,-8.9216805,9.1571398,-6.2711701,76.570755,17.206703,-2.0735142,53.51646,0.00014394864,-8.5085783,0.73269147,3.4701643,0.85339552,1.6445918,55.589977,2.8423429,-155.09047,-988.09381,68.351921,-8.8874798,9.0395699,-6.1155701,0.24583922,4054.5332,3.7502365,3.0427799,-140.43123,-967.85138,73.183357,-8.8043804,9.2191896,-6.3215799,493.20215,243.95905,249.24309,401.86224,91.339905,405.45993,414.49127,5.2840452,9.0313263,0.49464312,0.50535685,0.81480229,0.18519771,0.82209688,0.8404085,282.19449,1.0627443,2.5875715e-05,3.9606862,1.5881383,0.02014729,271.26562
mol3959,Cl.Cl.Cl.Cl.NCCc1cc(N)c(cc1N)CCN,275,9,1,0,0,2.7895918,7.3021564,313,19,6,40,65.550346,1.6387587,22,8,0.22222222,6,36,0,8,0.22222222,30,0,13.191508,5.9831276,4.7556543,3.3618073,0,340.12601,18,0,0,10,4,0,0,4,0,0,0,14,10.552042,6.5520415,6.6850705,4.1161566,0,0.42440516,4.8073549,64,-1.1408702e-08,2.0108523,-2.0108523,0.072307482,0.16394515,47.52219,8.5307722,100.84556,0,0,0,0,72.714165,0,144.31784,0,0,0,26.604477,0.93357766,0.60827762,0.066422351,0.066422351,0.39172238,0,373.93054,243.63649,26.604477,26.604477,156.89853,0,2.01,-2.01,2.01,-2.01,0.0721393,0.1641791,0.93357766,0.60827762,0.066422351,0.066422351,0.39172238,0,373.93054,243.63649,26.604477,26.604477,156.89853,0,0.0721393,0.1641791,26.540817,13.432098,7.9338841,31.632561,16.176908,9.6288319,28.428726,45.389446,23.090553,8.7032547,2,0,0,4,12,0,0,0,35.484978,272.9248,13.399102,35.484978,3.0613401,131.58875,0,0,36.879158,6.37115,37.736813,0,35.286369,0,215.51947,8.8643599,0,0,0,6.37115,71.307869,138.81755,36.879158,210.00597,104.08,0.85017025,400.535,400.06812,3.6960001,4.9589911,-169.54826,-800.6496,-95.560013,-7.8344202,7.8344202,0.50964999,51.788105,10.288228,-0.32418603,23.826269,0.0041506137,-0.54191113,-0.055979345,12.472965,9.855917,5.252471,24.150455,6.2568913,-166.51721,-782.16687,-43.129101,-8.5523796,8.5523796,-0.047910001,0.54009455,254840.84,27.372509,4.0330558,-149.29245,-776.79498,-73.553131,-8.0060902,8.0060902,0.34178001,884.43774,407.21194,477.22577,837.92377,46.513966,818.49603,959.22382,70.01384,140.72781,0.460419,0.539581,0.94740844,0.052591566,0.92544222,1.0845578,423.06119,1.199739,0.0019202973,20.29113,1.5290735,0.88918161,283.5
mol3966,ClC=1C=C(Cl)C(=NN=C2C3=NC(=O)C=C(N3N=C2N)C(F)(F)F)=C(Cl)C=1,276,12,0.5,1,6,3.3822477,9.1142035,1649,44,0,31,68.845177,2.2208123,5,3,0.090909094,0,33,9,5,0.15151516,24,0,14.489291,6.7320509,7.7078843,2.9820509,0,424.577,26,0,0,13,3,3,0,6,1,0,0,28,19.223249,7.8174729,12.074406,4.0714984,0,0.41210872,5.8073549,142,1.672662,2.1909254,-2.1909254,0.19832182,0.17362623,16.774651,21.835651,0,53.018253,0,12.949531,9.0455017,31.209358,88.745842,28.263119,41.408482,0,13.566921,6.6511192,0.86949861,0.64873362,0.062503904,0.13050137,0.35126638,0.067997463,281.25537,209.84485,20.21804,42.213074,113.62359,21.995033,2.1900001,-2.188,2.1900001,-2.188,0.19863014,0.17367458,0.86949861,0.64873362,0.062503904,0.13050137,0.35126638,0.067997463,281.25537,209.84485,20.21804,42.213074,113.62359,21.995033,0.19863014,0.17367458,20.727041,7.7879934,4.3795042,17.500544,6.5287046,3.6525767,4.3944573,41.826965,15.253035,8.6134453,5,0,0,1,13,47.512615,0,0,17.742489,194.50197,55.42931,0,2.8597,32.897186,24.964205,23.862217,0,0,80.033119,0,52.929554,0,162.32628,9.2149401,23.862217,114.65668,7.7595162,13.258567,32.897186,52.929554,14.202898,117.44593,95.769997,1.071184,323.46844,396.3623,5.8467598,7.9214354,-254.40195,-1498.3511,18.024031,-9.0841904,9.0076904,-6.3954802,78.732521,38.084305,-0.87878138,35.542786,0.0028978267,-3.8160367,0.18444763,4.3085642,0.47754693,0.60952282,36.42157,4.2261372,-251.34038,-1491.3313,-34.772888,-9.8001204,9.4664297,-6.5527902,0.35671347,8460.8428,4.464045,3.5073187,-223.40004,-1447.917,-31.81949,-8.9872303,9.0610504,-6.28613,553.53809,173.13222,380.40591,484.59479,68.943336,379.15955,832.32812,207.2737,453.16858,0.31277379,0.68722624,0.87544972,0.1245503,0.68497461,1.5036509,327.43192,1.3862324,0.0054318267,3.9283662,1.7544854,0.28952423,306.28125
mol3968,O=C1NN(c2ccccc2)C(=O)C1=CNc1ccccc1,276,12,0.5,1,6,3.3171513,8.4705429,989,30,12,34,54.113132,1.5915627,13,3,0.083333336,12,36,3,4,0.11111111,21,0,11.114563,8.850853,6.4777861,4.6100426,1,279.29898,21,0,0,16,0,0,0,3,2,0,0,23,14.656489,10.664926,10.25402,6.7079082,0,0.48250595,5.523562,108,1.5078158,1.7891966,-1.7891966,0.15853167,0.14845392,23.445467,53.618797,10.827553,8.6190128,0,25.899061,0,49.019615,73.529427,0,0,0,31.146088,0,0.79339331,0.55665457,0.11280522,0.20660672,0.4433454,0.093801491,219.05988,153.69513,31.146088,57.045151,122.40989,25.899061,1.789,-1.79,1.789,-1.79,0.1587479,0.14860335,0.79339331,0.55665457,0.11280522,0.20660672,0.4433454,0.093801491,219.05988,153.69513,31.146088,57.045151,122.40989,25.899061,0.1587479,0.14860335,15.879017,7.5130072,3.8548484,10.854949,5.0288019,2.538552,2.5993993,41.732307,18.107691,7.970603,2,0,0,2,12,27.133842,0,0,15.103616,180.59299,39.298164,0,2.0604,20.89002,28.528318,47.724434,0,0,3.185575,0,193.64619,0,5.513495,8.0218401,47.724434,0,20.89002,3.185575,23.524246,193.64619,10.517568,0,61.439999,0.74721736,276.10501,373.78549,1.846,3.8136783,-151.17097,-948.52222,55.668221,-8.6167803,8.6167803,-0.90891999,70.745453,21.143751,0.87013167,40.617817,0.00084380223,-6.3874269,0.55277067,3.6068971,0.41760731,4.8233757,39.747684,3.2577775,-151.46745,-947.28577,27.90106,-9.0677605,9.0677605,-0.81691003,0.2199991,4900.1421,4.1886072,3.2475936,-137.37968,-924.12091,22.75563,-8.6988297,8.6988297,-0.97558999,515.35425,267.66205,232.87279,425.71652,89.637695,478.84741,416.84229,34.789265,62.005123,0.51937491,0.45186937,0.82606584,0.17393415,0.92916173,0.80884618,296.21628,1.013847,4.5464141e-05,4.4941244,1.4971862,0.030302579,275.48438
mol3969,Sc1[nH0][nH0]c([nH0]1N=Cc1ccc(F)cc1)C(F)(F)F,276,10,0.5,1,5,3.1541259,8.1847162,744,26,11,25,51.367348,2.0546939,6,4,0.15384616,11,26,1,5,0.1923077,14,0,10.029104,5.3867512,5.3394179,2.3600423,1,290.24399,19,0,0,10,0,4,0,4,0,0,1,20,14.043606,6.3449349,8.876029,3.3299165,0,0.5023343,5.321928,98,1.8400055,1.5508436,-1.5508436,0.29284236,0.13250075,0,38.072845,16.801943,0,13.166624,11.190562,9.0455017,26.718348,24.509808,45.205067,45.146946,11.908636,0,0,0.81258214,0.63486439,0.049256809,0.18741788,0.36513561,0.13816108,196.45496,153.4888,11.908636,45.311325,88.277481,33.402691,1.55,-1.55,1.55,-1.55,0.29290321,0.13225806,0.81258214,0.63486439,0.049256809,0.18741788,0.36513561,0.13816108,196.45496,153.4888,11.908636,45.311325,88.277481,33.402691,0.29290321,0.13225806,15.39,6.1854935,3.9861591,11.418041,4.5063725,2.8629515,2.7081025,31.128757,16.951242,6.2952356,3,0,0,0,13,28.263119,0,0,0,182.82742,24.357187,0,2.9617,0,35.102585,17.214357,0,5.513495,63.463196,7.7595162,79.693756,0,59.840454,6.2433,0,111.60605,8.4525948,5.513495,9.1210184,70.572739,0,63.321468,81.870003,0.996665,241.76628,291.21518,3.5917599,5.7162957,-187.44115,-960.71216,-46.76741,-9.4403896,9.4403896,-1.47514,40.804688,6.3850064,4.1705937,26.252398,0.13024151,-3.701196,0.53601354,1.3816588,0.31309777,6.1193709,22.081804,5.726697,-188.06332,-963.21954,-91.821732,-9.9343796,9.9343796,-1.5810699,0.67779601,3635.6743,3.539247,5.8310075,-167.87253,-919.09338,-71.70491,-9.7204304,9.7204304,-1.7544,454.56436,150.46758,304.09677,395.72647,58.837875,233.22475,471.35001,153.62921,238.12527,0.3310149,0.66898513,0.87056208,0.12943794,0.51307309,1.0369269,251.83553,1.3463517,0.055901546,3.0220976,1.7078562,0.71452987,215.57812
mol3971,O=[N+]([O-])c1ccc(NN=C(Cc2ccccc2)C(=NNc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)cc1,276,17,0.47058824,0.8888889,9,3.8218772,10.244769,4995,54,24,62,101.00536,1.6291187,24,11,0.16923077,24,65,4,13,0.2,37,0,20.228367,15.806519,11.700253,9.128315,0,508.53799,38,0,0,28,0,0,0,6,4,0,0,41,26.744066,18.760939,18.474367,12.865306,0,0.31455502,6.3575521,190,1.3727655,2.6218789,-2.6218789,0.10344622,0.098528415,96.882889,98.232117,0,17.238026,0,13.399102,0,53.436695,122.54904,0,26.592789,0,67.862099,0,0.83623058,0.54503137,0.1367656,0.16376942,0.45496863,0.027003825,414.93155,270.44061,67.862099,81.2612,225.75214,13.399102,2.628,-2.618,2.628,-2.618,0.10312025,0.098548509,0.83623058,0.54503137,0.1367656,0.16376942,0.45496863,0.027003825,414.93155,270.44061,67.862099,81.2612,225.75214,13.399102,0.10312025,0.098548509,30.947056,16.444445,10.413223,21.242556,11.163599,7.0146775,6.2406154,75.091034,30.068968,14.324907,2,0,0,2,24,18.842079,0,0,18.842079,328.64304,108.0594,0,6.22434,0,55.461185,0,101.87002,6.37115,71.062828,0,317.57733,0,11.02699,14.86002,14.171232,33.326015,101.87002,6.37115,46.803448,355.31412,5.513495,0,140.42,0.75995755,496.19275,669.16632,7.2179999,9.6089811,-278.75964,-2406.9963,190.96378,-9.19491,9.19491,-1.151,123.55908,23.743481,-3.7992778,75.324554,0.052974403,-7.7353187,1.2238607,6.8000917,1.4052936,16.414127,79.123825,9.8566113,-279.22607,-2391.9326,206.68175,-9.5070896,9.5070896,-1.3050801,1.7549928,13790.997,5.207582,9.0050755,-252.63448,-2358.0752,156.5968,-9.35256,9.35256,-1.21725,790.00684,436.98099,353.02585,617.99158,172.01524,1148.386,924.22162,83.955139,224.16435,0.55313569,0.44686431,0.78226107,0.21773893,1.4536406,1.1698908,534.07684,1.0639218,0.23783255,3.8078496,2.7085187,1.857015,477.98438
mol3975,S=C1Sc2ccccc2N1CN1CCCCC1,277,9,0.44444445,0.80000001,5,2.9069257,7.8751736,510,24,6,33,50.359291,1.5260391,16,2,0.057142857,6,35,1,2,0.057142857,28,0,11.395959,8.052042,7.3765922,3.8273504,0,264.41699,17,0,0,13,0,0,0,2,0,0,2,19,11.664926,8.8031187,8.3433371,4.6498299,0,0.56150466,5.2479277,90,1.6084733,0.95178902,-0.95178902,0.12143935,0.30364439,90.574333,43.275654,31.384512,0,0,0,0,41.912434,52.971741,0,0,0,0,0,1,0.36477265,0,0,0.63522738,0,260.11868,94.884171,0,0,165.2345,0,0.95499998,-0.95099998,0.95499998,-0.95099998,0.12146597,0.30389065,1,0.36477265,0,0,0.63522738,0,260.11868,94.884171,0,0,165.2345,0,0.12146597,0.30389065,12.055402,5.3254437,2.5599999,11.232744,4.9388866,2.3653703,3.2633679,41.548687,24.871311,7.5796957,2,0,0,0,12,31.384512,0,0,0,199.99422,17.351225,0,2.8710001,3.1243138,3.1243138,0,54.889908,0,1.5507339,0,70.572739,56.605217,80.16832,7.7669001,0,3.1243138,4.6750479,0,2.7567475,127.17796,54.889908,77.411568,38.57,0.76681685,260.11868,344.82419,3.3670001,4.9383025,-116.50343,-783.11389,60.678509,-8.25739,8.25739,-0.65232998,31.808084,11.784545,0.27940628,30.179155,0.014542534,0.049906436,0.17684153,3.3802359,0.12791634,-13.727235,29.899748,4.610034,-119.68451,-783.34131,50.989632,-8.5751896,8.5751896,-0.60671002,0.36879712,2574.124,3.120111,6.3508081,-107.66217,-761.10748,59.615349,-8.58183,8.58183,-1.25555,462.81039,327.88089,128.16219,462.81039,0,313.12625,121.88225,199.7187,191.24402,0.70845622,0.2769216,1,0,0.67657566,0.26335242,277.6142,1.0308656,0.1293069,2.9459763,1.4456526,1.0593516,256.5
mol3976,[I-].O=[N+]([O-])c1ccc2[nH0](c3ccc(C)cc3)c([nH0+](C)c2c1)C,277,11,1,0,0,3.1260846,8.4941263,886,36,15,38,64.666359,1.7017462,16,5,0.12820514,16,39,1,5,0.12820514,22,0,14.735052,10.041451,6.7134037,4.559401,0,409.22699,22,0,0,16,0,0,1,3,2,0,0,23,15.1459,11.413849,9.9860706,6.2540202,0,0.4530769,5.523562,114,8.2111605e-08,2.1703734,-2.1703734,0.12688874,0.46075019,56.594898,82.175484,6.6995511,13.399102,0,17.890114,0,55.51239,26.718348,0,0,0,33.931049,58.088055,0.68687636,0.49642557,0.26215598,0.31312364,0.50357443,0.050967678,241.09978,174.24983,92.019104,109.90922,176.75916,17.890114,2.1689999,-2.1689999,2.1689999,-2.1689999,0.12678654,0.46104196,0.68687636,0.49642557,0.26215598,0.31312364,0.50357443,0.050967678,241.09978,174.24983,92.019104,109.90922,176.75916,17.890114,0.12678654,0.46104196,18.340265,7.2664361,3.4404707,15.160714,5.9487519,2.7968371,4.0994239,49.082687,22.707312,9.7155495,0,1,2,0,12,0,58.088055,0,0,209.6124,71.919815,0,0.34323999,71.770172,8.9847088,0,50.935009,5.513495,0,0,130.54732,0,102.30596,8.0860395,78.855789,1.8990928,50.935009,5.513495,9.8017693,123.50229,0,99.549217,54.630001,0.96051133,351.009,426.05121,6.401,5.3002524,-167.91174,-1100.5732,120.44939,-8.2062302,8.2062302,-1.03506,62.251427,8.2450609,-4.2278886,37.025806,0.054141548,-55.0228,0.81995362,4.2189045,9.5260134,11.887559,41.253696,5.4984517,-167.96248,-1079.3611,113.34899,-8.2434101,8.2434101,-0.90096003,5.0415316,7285.4565,4.219357,12.091009,-151.85638,-1098.1763,57.209831,-5.5630498,5.5630498,-2.30705,569.5896,319.40173,250.18785,377.72147,191.86813,692.78235,542.65747,69.213882,150.12492,0.5607577,0.43924233,0.66314673,0.3368533,1.2162834,0.95271659,362.19443,1.2729915,0.066453464,3.3465331,2.0312288,0.8626883,321.46875
mol3977,O=C1C(C)C2CC(O)C3C1(C2O)C(O)CC1C(C)(C)CCC(O)C31CO,277.5,8,0.5,1,4,2.7283151,9.1973104,1231,67,0,58,77.81456,1.3416303,32,9,0.14754099,0,61,1,9,0.14754099,60,0,15.798653,13.154336,9.9382467,8.3850994,0,368.47,26,0,0,20,0,0,0,0,6,0,0,29,19.231686,13.231687,12.062291,8.4684334,0,0.42228913,5.8579812,158,1.9505873,2.5989599,-2.5989599,0.080735691,0.15173529,89.573105,60.163322,8.458519,0,51.620865,0,0,34.805252,56.243034,0,0,0,13.566921,38.8377,0.7055344,0.40607306,0.14834209,0.2944656,0.59392697,0.1461235,249.24324,143.45291,52.404621,104.02548,209.81581,51.620865,2.602,-2.598,2.602,-2.598,0.080707148,0.15165512,0.7055344,0.40607306,0.14834209,0.2944656,0.59392697,0.1461235,249.24324,143.45291,52.404621,104.02548,209.81581,51.620865,0.080707148,0.15165512,19.322235,5.7600002,2.0192044,18.643654,5.5494971,1.9433566,3.9793425,61.349377,35.940624,9.3548994,6,0,0,5,19,13.566921,0,0,0,216.18604,8.458519,67.834602,0.089900002,126.92613,5.6876111,49.736813,20.926258,17.643185,0,0,0,75.473625,99.978043,9.2868996,23.862217,126.92613,17.643185,25.874598,0,75.473625,26.613869,99.978043,118.22,0.75092947,353.26871,490.68521,-0.30199999,4.0142922,-213.56136,-1955.1091,-259.51617,-9.8882303,9.8882303,0.81705999,488.95465,277.82892,-3.8518853,109.60918,0.36798865,-6.5627413,0.12602018,60.276592,6.3657351,41.086498,113.39295,3.3850782,-214.31911,-1905.1321,-186.8474,-10.08804,10.08804,0.95670998,0.5803104,3703.7891,3.1704583,1.6294208,-200.59372,-1921.6974,-249.35515,-10.224,10.224,0.58889002,524.74615,386.49136,138.25479,385.81885,138.92731,1005.6506,359.18594,248.23657,646.4646,0.73653013,0.26346985,0.73524857,0.26475146,1.9164515,0.68449467,349.96454,1.0510353,0.21674399,2.7505851,1.8700972,1.2805562,350.57812
mol3979,Clc1ccc(cc1)C(Cl)=NO,278,7,0.42857143,0.75,4,2.5117786,6.5841622,160,13,6,16,30.738874,1.9211797,5,2,0.125,6,16,1,3,0.1875,9,0,6.9716153,3.809401,3.6288674,2.0713673,0,190.02899,11,0,0,7,2,0,0,1,1,0,0,11,8.2675848,4.5604777,5.236382,2.9663265,0,0.68403846,4.4594316,50,2.3085203,0.71631223,-0.71631223,0.34435105,0.36953431,6.7282863,17.061544,0,9.0107584,10.324173,0,0,24.509808,83.673698,10.885262,0,0,11.166143,0,0.87603623,0.75124109,0.064410269,0.12396375,0.2487589,0.059553485,151.86935,130.23491,11.166143,21.490316,43.12476,10.324173,0.71499997,-0.71700001,0.71499997,-0.71700001,0.34545454,0.36959553,0.87603623,0.75124109,0.064410269,0.12396375,0.2487589,0.059553485,151.86935,130.23491,11.166143,21.490316,43.12476,10.324173,0.34545454,0.36959553,9.090909,4.1326532,2.5,8.6532011,3.9126444,2.3556499,3.0778999,21.915964,6.306035,4.5884161,2,0,0,1,8,10.885262,0,0,0,129.12616,9.0107584,16.965525,2.7409,0,3.0717793,25.604103,0,3.185575,19.399862,0,74.073341,0,78.297287,4.6810799,0,19.399862,25.604103,3.185575,3.5006065,70.572739,3.0717793,78.297287,32.59,0.94048148,173.35968,202.05501,3.3210001,0.94244206,-97.057137,-396.76849,13.07547,-9.4447603,9.4447603,-0.67056,30.220907,2.9104807,1.5784222,24.509493,6.7258879e-05,-2.9293671,0.88255173,1.9180217,0.05215919,0.00029242859,22.931072,1.2453216,-95.519951,-393.23981,2.86531,-9.6141005,9.6141005,-0.94819999,0.1554296,1628.1243,2.9270749,0.33308557,-86.453728,-383.38574,18.74605,-9.3143501,9.3143501,-0.76481998,351.25452,120.77856,230.47595,296.63074,54.623783,86.356667,165.25125,109.69739,78.894585,0.34384912,0.65615088,0.84448946,0.15551056,0.24585213,0.47046018,181.3813,1.2043827,3.1278103e-07,2.3888803,1.3809761,0.001336025,157.78125
mol3983,Clc1ccc(cc1)c1[o+]ccc(c1)c1ccc(Cl)cc1.[Cl+3]([O-])([O-])([O-])[O-],278.5,12,0.91666669,11,1,3.2317195,8.3837719,871,29,18,36,62.212154,1.7281154,11,2,0.054054055,18,37,0,2,0.054054055,19,0,14.793775,9.350853,8.7674532,5.342093,0,401.629,25,0,0,17,3,0,0,0,5,0,0,26,18.449383,11.242276,11.720346,7.6573977,0,0.41335541,5.7004399,124,1.8564362e-08,1.76199,-1.76199,0.20607571,0.12536632,21.294397,57.117302,0,4.2653861,0,0,26.963404,77.946503,83.673698,14.74075,0,67.279411,0,0,0.73323542,0.68965065,0.19044171,0.26676455,0.31034938,0.076322854,259.03806,243.64037,67.279411,94.242813,109.64049,26.963404,1.761,-1.7640001,1.761,-1.7640001,0.20613287,0.12528345,0.73323542,0.68965065,0.19044171,0.26676455,0.31034938,0.076322854,259.03806,243.64037,67.279411,94.242813,109.64049,26.963404,0.20613287,0.12528345,21.301775,9.7962961,8.0443211,18.75124,8.5752544,7.0122085,6.4318666,47.804722,20.293278,9.56775,4,0,2,0,19,64.77565,0,17.244507,0,269.71317,8.458519,0,5.7789001,0,0,100.00406,0,0,9.5073462,0,218.34503,0,78.297287,8.7433004,109.51141,0,0,0,22.00676,196.33827,0,78.297287,81.419998,0.91609561,353.28085,438.41385,7.619,29.849077,-218.12657,-1289.8502,316.06241,-9.5184898,9.5184898,-3.7906001,61.555271,2.0482368,0.26072124,47.80209,0.005809023,-66.20887,-0.22612877,5.3238592,14.320325,6.6014037,47.541367,30.686392,-215.90685,-1278.7643,386.18875,-9.1083498,9.1083498,-3.97911,7.0981679,11137.05,5.2658992,30.818817,-199.19272,-1281.2751,23.52932,-10.0608,10.0608,-3.97457,630.55316,228.41699,402.13617,454.52432,176.02882,402.24231,709.36816,173.71918,307.12585,0.3622486,0.6377514,0.72083431,0.27916571,0.63791978,1.1249934,372.58212,1.2559491,0.055266187,4.2356977,1.7551061,0.99576008,319.78125
mol3985,O=C1N=C2N(N=C(N)C2=NN=C=2C=CC(OC)=CC=2)C(=C1)c1ccccc1,279,15,0.46666667,0.875,8,3.5817878,9.2024488,1939,43,6,42,69.653572,1.6584184,15,5,0.11111111,6,45,9,7,0.15555556,30,0,14.403418,10.773502,8.1298208,5.059401,0,359.36899,27,0,0,19,0,0,0,6,2,0,0,30,18.802753,12.68987,13.152199,7.2659864,0,0.41024774,5.9068904,144,1.3541261,2.1713698,-2.1713698,0.12628454,0.1751899,39.461102,70.608086,0,46.318703,0,12.949531,0,55.719166,61.274521,28.263119,5.6825762,0,13.566921,9.1548758,0.89600152,0.50630289,0.066244572,0.10399846,0.49369714,0.037753887,307.32727,173.66118,22.721796,35.671326,169.33742,12.949531,2.171,-2.1730001,2.171,-2.1730001,0.12620912,0.17487344,0.89600152,0.50630289,0.066244572,0.10399846,0.49369714,0.037753887,307.32727,173.66118,22.721796,35.671326,169.33742,12.949531,0.12620912,0.17487344,20.280001,9.212018,4.6094184,13.463495,6.0102477,2.9685619,2.9969976,51.645893,23.232105,9.864707,5,0,0,1,12,47.512615,0,0,17.742489,195.95192,66.391586,0,1.7292,32.897186,17.204689,34.862103,0,3.185575,107.40185,0,179.18858,0,0,10.39944,34.862103,69.776344,0,8.4290028,35.653934,176.43184,14.202898,35.383869,105,0.77333045,342.9986,464.70303,4.8940001,9.9512014,-195.78082,-1367.078,173.42957,-8.5253401,8.3548098,-5.7445698,97.226913,39.087681,-2.2985246,48.737656,0.0029819105,-4.241539,0.025395855,4.7815585,0.61981767,4.5916414,51.036179,8.8765135,-196.17174,-1365.7877,107.31816,-8.7390203,8.1767397,-5.5585999,0.68308038,8189.1919,4.7736464,6.2262449,-175.09087,-1331.4713,124.21807,-8.6520596,8.5980196,-5.7969398,622.81171,375.18851,247.62318,545.94879,76.862907,814.53424,538.08521,127.56532,276.44907,0.60241085,0.39758918,0.87658727,0.12341276,1.3078339,0.86396128,366.3848,1.0823858,0.01703549,5.0744281,1.6875248,0.66231471,332.01562
mol3989,[nH0]1c(ccc2cc3ccc([nH0]c3cc12)c1ccccc1)c1ccccc1,279,14,0.5,1,7,3.5288415,9.0864801,1737,43,26,42,50.438232,1.2009103,16,2,0.043478262,28,46,0,2,0.043478262,18,0,14.132031,13.237604,8.6918621,7.7974348,0,332.40601,26,0,0,24,0,0,0,2,0,0,0,30,17.346724,15.93251,12.865306,11.232313,0,0.43230852,5.9068904,144,1.194101,1.2958421,-1.2958421,0.056879438,0.19032133,8.8341589,95.04438,0,0,0,0,0,49.019615,147.05885,0,0,11.365152,0,0,0.96349394,0.66633105,0.036506083,0.036506083,0.33366895,0,299.957,207.44362,11.365152,11.365152,103.87854,0,1.295,-1.299,1.295,-1.299,0.057142857,0.19014627,0.96349394,0.66633105,0.036506083,0.036506083,0.33366895,0,299.957,207.44362,11.365152,11.365152,103.87854,0,0.057142857,0.19014627,18.055555,8.1632652,3.9381688,11.619911,5.1516695,2.4505832,2.3023825,55.108688,20.131311,10.581653,2,0,0,0,20,11.365152,0,0,0,261.77008,26.798204,0,6.1170001,0,33.57106,0,0,0,0,0,303.6098,0,0,10.7916,0,33.57106,0,0,21.318848,282.29095,0,0,25.780001,0.68579596,311.32214,484.70102,6.2259998,3.1998785,-160.63058,-1164.8048,145.21751,-8.6626396,8.6626396,-1.13162,91.719025,3.3684721,0.10457996,65.229256,0.0057466277,-1.694057,-0.024258479,7.0877814,3.505554,16.052025,65.12468,3.3225284,-160.71637,-1160.8237,120.585,-8.5454502,8.5454502,-1.11923,0.54631263,7592.0801,4.7790985,3.3261678,-147.96556,-1142.0122,132.61549,-8.7568502,8.7568502,-1.28469,630.08563,345.11249,281.81116,614.21735,15.868325,446.92068,366.07269,63.301334,80.847984,0.54772317,0.4472585,0.97481561,0.025184393,0.70930147,0.58098876,355.53641,0.96205777,0.049048979,4.8640218,1.7711049,1.0772351,345.51562
mol3993,O=C(N)c1c[nH0+]([O-])ccc1C,279.5,5,0.40000001,0.66666669,3,2.2397416,6.6242061,148,14,6,19,33.059139,1.7399546,8,3,0.15789473,6,19,1,3,0.15789473,12,0,6.0731111,4.2320509,3.1024549,1.9106836,0,152.153,11,0,0,7,0,0,0,2,2,0,0,11,8.4307213,4.8533711,5.1090608,2.5605135,0,0.68403846,4.4594316,52,2.5185201,1.4740937,-1.4740937,0.17332426,0.37323612,25.051062,4.2653861,10.739311,50.729858,0,12.949531,0,20.956217,0,0,0,0,13.566921,23.616644,0.69029737,0.35916483,0.22970551,0.30970266,0.64083517,0.079997137,111.74184,58.139782,37.183563,50.133095,103.73515,12.949531,1.474,-1.475,1.474,-1.475,0.17299864,0.37288135,0.69029737,0.35916483,0.22970551,0.30970266,0.64083517,0.079997137,111.74184,58.139782,37.183563,50.133095,103.73515,12.949531,0.17299864,0.37288135,9.090909,3.5999999,2.2145329,6.4386897,2.450659,1.4544272,1.4344575,21.458344,10.661656,4.023087,2,0,0,1,6,30.532444,0,0,17.742489,90.233032,12.949531,0,-0.27268001,36.943775,5.2587838,0,26.836138,30.233366,0,0,52.071899,0,33.326015,3.86569,27.908802,0,26.836138,6.37115,32.897186,52.071899,5.2587838,33.326015,68.550003,0.78834683,161.87492,193.00261,0.12899999,6.2879934,-89.283012,-414.11792,-2.5589499,-9.0473804,9.0473804,-0.78109002,25.084681,4.3977818,-7.0175838,12.044587,0.053729285,-14.523789,0.28655055,1.5297697,0.22629836,6.7722616,19.06217,4.9595428,-89.517891,-412.18097,5.43608,-8.9865503,8.9865503,-0.93892998,1.5970849,813.15521,2.3117797,5.8704629,-80.775352,-401.0307,-16.312889,-9.2932796,9.2932796,-0.97697002,324.5686,218.53911,106.0295,233.5818,90.986801,322.12665,156.39351,112.50961,165.73312,0.67332178,0.32667825,0.71966851,0.28033149,0.99247628,0.48185039,167.88651,1.0830599,0.082021974,1.9636103,1.5604047,0.56236774,140.48438
mol3996,FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1[nH][nH0]c(c1)c1ccccc1,280,15,0.46666667,0.875,8,3.6454279,9.4167013,2383,44,17,42,77.396332,1.8427697,13,5,0.11111111,17,45,3,6,0.13333334,25,0,14.681849,10.350853,8.4350357,5.3987174,0,398.34799,29,0,0,19,0,3,0,6,1,0,0,32,20.43251,12.319627,13.931671,7.7381649,0,0.38828552,6,156,1.3328934,2.4387712,-2.4387712,0.17966659,0.1086301,14.463444,60.318348,11.190562,30.637129,0,0,21.995033,24.509808,98.03923,0,67.86438,0,17.442276,0,0.88617074,0.59994102,0.05034424,0.11382926,0.40005898,0.063485019,307.02289,207.8557,17.442276,39.437309,138.60452,21.995033,2.4389999,-2.4389999,2.4389999,-2.4389999,0.17958179,0.10865109,0.88617074,0.59994102,0.05034424,0.11382926,0.40005898,0.063485019,307.02289,207.8557,17.442276,39.437309,138.60452,21.995033,0.17958179,0.10865109,22.203125,9.6465025,5.2577777,15.190138,6.502317,3.5053282,3.4058998,51.181309,22.078691,9.9435854,4,0,0,2,16,41.83004,0,0,18.842079,220.87338,50.938297,0,3.8097,3.0017917,53.083031,40.525223,0,0,33.326015,0,200.01735,0,49.965008,10.24994,23.862217,94.869362,27.424314,0,28.915218,194.07503,10.772279,0,85.739998,0.85088646,346.46021,468.15646,4.79076,2.9712722,-243.85754,-1620.8582,50.22728,-8.9537296,8.9537296,-1.61756,78.456352,24.680929,2.1665771,46.23204,0.00092080969,-6.1930523,0.3530108,4.9328341,0.93168485,2.2566209,44.06546,3.5978675,-243.37486,-1612.2738,-3.5090001,-8.9915895,8.9915895,-1.77088,0.7574743,9721.626,4.9401274,2.9686182,-218.35764,-1568.303,1.10216,-9.0135803,9.0135803,-1.9165699,635.78845,310.91956,324.86887,595.85352,39.93494,758.33282,792.35516,13.949305,34.022354,0.48902991,0.51097006,0.93718833,0.06281168,1.192744,1.246256,374.11963,1.1473054,0.0021846693,5.1342854,2.0269928,0.23997878,347.20312
mol4002,ON=C(C)C=Cc1ccc(cc1)C=CC(=NO)C,280,13,0.46153846,0.85714287,7,3.4429011,7.9790239,761,21,6,34,51.670769,1.5197284,16,8,0.23529412,6,34,4,12,0.35294119,24,0,10.407657,8.6188021,5.4899478,4.6427345,0,244.29399,18,0,0,14,0,0,0,2,2,0,0,18,13.380469,9.9662552,8.6513968,6.4206867,0,0.50325835,5.1699252,80,2.1007535,1.3009076,-1.3009076,0.18957694,0.20426235,25.592316,47.52219,0,0,20.648346,0,0,66.422241,73.529427,21.770523,0,0,22.332287,0,0.84529173,0.66250181,0.080384791,0.15470825,0.33749822,0.07432346,234.8367,184.05447,22.332287,42.980633,93.762856,20.648346,1.298,-1.302,1.298,-1.302,0.19029276,0.20430107,0.84529173,0.66250181,0.080384791,0.15470825,0.33749822,0.07432346,234.8367,184.05447,22.332287,42.980633,93.762856,20.648346,0.19029276,0.20430107,16.055555,8.9917355,6.6666665,11.330127,6.2025433,4.5215468,3.9042001,39.112686,17.491312,7.2188416,4,0,0,2,12,21.770523,0,0,0,189.70193,13.399102,33.931049,3.4131999,0,5.513495,51.208206,0,6.37115,38.799725,0,105.85911,35.286369,66.652031,7.5985599,0,38.799725,51.208206,6.37115,0,105.85911,40.799862,66.652031,65.18,0.70566857,277.81732,346.18799,3.392,0.13387308,-132.85889,-756.46021,42.248329,-8.6812897,8.6812897,-0.54723001,52.155174,5.7684007,-1.1231068,33.878826,0.050811987,-3.4796629,0.77545762,2.394511,0.16237044,9.2871666,35.001934,0.36060226,-133.22519,-753.23456,23.353729,-8.7581301,8.7581301,-0.52653003,0.021277478,5271.4785,4.6452579,0.094498679,-121.98024,-738.61603,51.325821,-8.8331003,8.8331003,-0.676,529.71924,304.12943,225.5898,424.24429,105.47495,394.75998,293.71793,78.539612,101.04206,0.57413328,0.42586675,0.8008852,0.19911481,0.74522495,0.55447853,298.46057,0.99667341,0.012117545,4.6583171,1.377434,0.51278627,245.10938
mol4003,O=C(O)C=Cc1cccc(c1)C=CC(=O)O,280,10,0.5,1,5,3.1446953,7.6650391,511,17,6,26,37.972603,1.4604846,10,6,0.23076923,6,26,4,8,0.30769232,16,0,8.3297262,6.6188021,4.4981961,3.6427345,0,218.20799,16,0,0,12,0,0,0,0,4,0,0,16,11.966255,7.9662552,7.5753875,5.2659864,0,0.54356444,5,72,2.2061288,1.5396392,-1.5396392,0.18447541,0.21299084,24.509808,34.123089,0,0,20.648346,29.416998,0,41.181789,36.764713,0,0,0,27.133842,15.535081,0.59560078,0.52598447,0.1860723,0.40439922,0.47401553,0.21832691,136.57939,120.61543,42.668922,92.734268,108.69824,50.065342,1.541,-1.54,1.541,-1.54,0.18429591,0.21298701,0.59560078,0.52598447,0.1860723,0.40439922,0.47401553,0.21832691,136.57939,120.61543,42.668922,92.734268,108.69824,50.065342,0.18429591,0.21298701,14.0625,7.3499999,6.3699999,9.4519567,4.7949276,4.0628777,2.8325906,30.99593,12.84807,5.9011478,4,0,0,4,10,0,0,0,0,130.88504,29.416998,54.267685,1.8822,0,15.490929,47.724434,50.770454,6.37115,0,0,105.85911,35.286369,0,5.9781599,47.724434,0,50.770454,6.37115,0,105.85911,50.777298,0,74.599998,0.77093399,229.31366,283.04367,2.585,4.3808174,-128.14616,-639.3266,-118.24807,-9.9639702,9.9639702,-1.17829,43.135063,6.3517451,-2.9180262,25.397535,0.071900353,-10.223873,0.25888684,1.9158324,0.36289483,9.139163,28.315561,4.0328851,-128.50856,-635.12531,-117.43902,-9.8209105,9.8209105,-1.09561,0.64921689,3408.8101,3.9524472,4.0973682,-119.25185,-626.4411,-122.45499,-9.9979496,9.9979496,-1.19244,436.64813,228.49747,208.15067,226.43877,210.20938,352.11459,320.55203,20.346804,31.562574,0.52329886,0.47670114,0.51858407,0.48141596,0.80640352,0.73411977,240.84097,1.0491557,0.015704449,3.4234102,1.5048304,0.42901286,207.98438
mol4004,O=C(OCC)C(=NNc1ccccc1)C#N,280,10,0.5,1,5,3.086163,7.6803546,499,19,6,27,45.519581,1.6859103,11,7,0.25925925,6,27,2,8,0.2962963,18,1,8.8047819,6.5938582,4.7355342,3.1177905,0,217.228,16,0,0,11,0,0,0,3,2,0,0,16,11.803119,7.6817985,7.7743869,4.2651849,0,0.54356444,5,70,2.2259693,1.4227214,-1.4227214,0.22781551,0.21788861,19.495708,44.808994,20.299505,8.6190128,6.6995511,0,14.708499,43.257484,36.764713,0,31.038883,0,13.566921,2.503756,0.84497744,0.52585274,0.066472843,0.15502258,0.47414723,0.088549726,204.2843,127.13176,16.070677,37.478729,114.63127,21.408051,1.423,-1.423,1.423,-1.423,0.22768798,0.21784961,0.84497744,0.52585274,0.066472843,0.15502258,0.47414723,0.088549726,204.2843,127.13176,16.070677,37.478729,114.63127,21.408051,0.22768798,0.21784961,14.0625,8.1440439,5.2644629,9.5367451,5.3644543,3.3921669,3.1974645,31.598722,16.219276,6.0761552,3,0,0,1,8,40.73045,0,0,9.4210396,150.8089,30.611359,0,1.5411839,0,28.39044,34.862103,68.587364,0,16.663008,0,88.215919,0,36.082764,5.9745698,34.862103,47.722363,0,16.601746,20.644976,88.215919,31.428471,33.326015,74.480003,0.75221634,241.76303,288.78394,1.541,3.9328241,-122.25384,-658.76465,17.10076,-9.0459995,9.0459995,-0.70839,46.009892,13.568791,3.7226746,28.106878,0.020387055,-2.1007338,-0.10263637,1.5143892,0.54723454,2.9020832,24.384203,3.5900297,-122.53726,-657.83539,8.31003,-9.09758,9.09758,-0.70445001,0.30449548,2560.1741,3.4330242,3.8239894,-110.33142,-640.84424,18.08567,-9.1393499,9.1393499,-0.94955999,460.72595,258.51294,202.21303,413.82831,46.897636,367.86389,287.74915,56.299904,80.114769,0.56109911,0.43890089,0.89820927,0.10179074,0.79844403,0.62455595,252.26173,1.0465667,0.028468294,3.63868,1.5311083,0.61393809,207.5625
mol4008,ClC1=C(C=CC2=[N+](C)c3ccc(OC)cc3C2(C)C)CCCC1=CC=C1N(C)c2ccc(OC)cc2C1(C)C.[Cl+3]([O-])([O-])([O-])[O-],280.5,20,0.94999999,19,1,4.007647,10.270568,5474,75,12,84,131.59402,1.5665956,40,13,0.14942528,12,87,5,16,0.18390805,70,0,28.006527,22.394823,15.936728,10.504541,0,643.60797,44,0,0,34,2,0,0,2,6,0,0,47,32.612156,24.543242,20.499603,13.20351,0,0.28022119,6.5545888,238,3.8093003e-08,2.8891251,-2.8891251,0.073407874,0.12041779,184.20561,97.959373,23.238689,6.6995511,6.6995511,0,0,166.99303,91.587112,14.74075,0,64.77565,0,5.0075121,0.88445091,0.51835704,0.10542747,0.11554907,0.48164299,0.010121592,585.42413,343.10406,69.783165,76.482719,318.8028,6.6995511,2.882,-2.8900001,2.882,-2.8900001,0.073560029,0.12041523,0.88445091,0.51835704,0.10542747,0.11554907,0.48164299,0.010121592,585.42413,343.10406,69.783165,76.482719,318.8028,6.6995511,0.073560029,0.12041523,36.829334,14.631945,8.1851521,31.988371,12.665399,7.0683055,9.2078514,97.88372,57.452278,17.233196,4,0,2,0,30,64.77565,0,14.74075,0,519.93658,48.722755,0,7.7055001,25.12409,4.6558404,100.00406,0,6.37115,149.19061,0,176.43184,56.605217,188.45305,16.607639,101.90315,21.999775,3.1243138,29.486509,5.513495,233.03706,2.7567475,309.0148,92.989998,0.76200396,661.90686,844.62555,10.819,39.953735,-345.43787,-3073.6548,312.10254,-8.4400396,8.4400396,-3.1333301,155.65263,54.807045,1.4323142,84.121246,0.066356778,-74.925186,-2.2296264,13.655739,15.304595,5.2318711,82.688934,42.020115,-344.53485,-3042.8542,387.53381,-8.6852398,8.6852398,-3.4305999,8.0533276,40768.734,7.9588976,37.172279,-319.05048,-3065.1572,-21.683969,-8.5902205,8.5902205,-3.3887401,1019.9366,643.78442,376.15225,855.29663,164.64001,1855.3867,1087.0801,267.63214,768.30664,0.63120037,0.36879963,0.83857822,0.16142181,1.8191195,1.0658309,671.45886,1.0565023,0.034975551,7.2202244,1.9162807,1.3503085,609.1875
mol4010,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1ccc(OC)cc1,281,15,0.46666667,0.875,8,3.5846403,9.4206219,2271,51,12,47,77.768356,1.6546459,18,7,0.14,12,50,5,8,0.16,33,0,15.762538,12.196153,8.8119364,5.4373927,0,390.39899,29,0,0,21,0,0,0,4,4,0,0,32,20.543242,14.137464,14.007239,7.6910715,0,0.38828552,6,156,1.4106233,2.579356,-2.579356,0.1065798,0.13892767,69.940598,79.2183,15.318564,8.6190128,10.324173,25.899061,0,78.020432,36.764713,0,9.4210396,3.8753545,27.270733,10.271297,0.79292703,0.44172966,0.11046307,0.20707297,0.55827034,0.096609905,297.30267,165.62357,41.417385,77.640617,209.3197,36.223236,2.5780001,-2.5780001,2.5780001,-2.5780001,0.10667184,0.13886733,0.79292703,0.44172966,0.11046307,0.20707297,0.55827034,0.096609905,297.30267,165.62357,41.417385,77.640617,209.3197,36.223236,0.10667184,0.13886733,22.203125,9.6465025,4.48,15.588825,6.6801696,3.0709453,3.5908964,56.570274,26.809727,10.595586,4,0,0,3,14,36.554882,0,0,15.103616,222.95097,65.41851,13.566921,2.4224999,32.012432,31.285065,47.724434,25.385227,3.185575,91.315216,0,163.60326,0,10.756924,10.96782,47.724434,27.662895,46.39777,14.800153,28.767673,158.35983,13.274315,68.281059,103.26,0.77342093,374.94327,504.7691,2.1199999,8.1102114,-218.65987,-1638.62,1.94845,-8.1059303,8.1059303,-0.9224,113.99027,34.94088,-0.86185819,58.571518,0.022064662,-8.6284161,0.66746789,4.7646174,0.96463972,15.023724,59.433376,7.47157,-219.16586,-1627.3152,-30.338341,-8.2207403,8.2207403,-0.97503,1.2789766,7577.7319,4.4057035,8.2272587,-198.89499,-1603.972,-33.439651,-7.9951801,7.9951801,-0.95626003,647.52197,409.15231,238.36969,519.92395,127.59805,1054.7947,614.51709,170.78261,440.27756,0.63187397,0.36812603,0.80294406,0.19705594,1.6289711,0.94902891,390.23422,1.0798019,0.11450461,3.9840918,2.3936567,1.348158,361.54688
mol4011,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1c[nH0]ccc1,281,13,0.46153846,0.85714287,7,3.4083242,9.2298851,1793,47,12,42,70.79882,1.6856862,15,5,0.11111111,12,45,5,6,0.13333334,28,0,14.301503,10.696153,8.1386108,4.8600426,0,361.36099,27,0,0,19,0,0,0,5,3,0,0,30,18.965891,12.560114,13.075387,6.8745747,0,0.41024774,5.9068904,146,1.459991,2.4319434,-2.4319434,0.11304016,0.14734879,78.434769,57.963623,15.318564,8.6190128,10.324173,25.899061,0,53.510628,36.764713,0,9.4210396,3.8753545,32.953308,7.7675405,0.7628898,0.42332941,0.13083753,0.23711021,0.57667059,0.10627268,260.03235,144.29259,44.596203,80.819435,196.5592,36.223236,2.4319999,-2.4319999,2.4319999,-2.4319999,0.11307566,0.14720395,0.7628898,0.42332941,0.13083753,0.23711021,0.57667059,0.10627268,260.03235,144.29259,44.596203,80.819435,196.5592,36.223236,0.11307566,0.14720395,20.280001,8.7885342,4.0247245,13.764723,5.8681297,2.6546652,2.9915991,51.347897,22.934105,9.7692089,5,0,0,3,13,42.237457,0,0,15.103616,196.27457,54.456234,13.566921,1.8089,21.012543,48.070595,47.724434,25.385227,3.185575,55.931343,0,162.74561,0,5.513495,10.09212,47.724434,33.448536,46.39777,9.5567245,28.767673,157.50218,13.274315,32.897186,106.92,0.78453904,340.85178,460.60297,0.93099999,8.3426046,-200.84381,-1460.1488,49.34137,-8.37391,8.37391,-1.01789,103.33504,29.169086,0.7486133,54.40258,0.024936458,-9.4468193,0.81788456,4.4753051,1.1278317,14.445254,53.653965,7.8428144,-201.24152,-1450.0541,16.758301,-8.4868803,8.4868803,-1.04028,1.218363,5964.6206,4.0627565,8.2252102,-180.91409,-1425.4171,11.7838,-8.3042402,8.3042402,-1.07655,592.30872,376.47372,215.83499,458.00171,134.30702,915.58411,524.91071,160.63873,390.6734,0.6356039,0.36439613,0.77324826,0.22675171,1.5457886,0.88621134,356.78955,1.1182238,0.13160631,3.646796,2.1426084,1.3229694,323.15625
mol4012,Brc1ccc(NN=C(C#N)c2sc3ccccc3[nH0]2)cc1,281,12,0.5,1,6,3.3603826,8.4638147,1019,29,15,30,52.074036,1.7358011,9,4,0.125,16,32,1,5,0.15625,14,1,13.149149,8.1188021,7.7234769,4.1487174,0,357.23499,21,0,1,15,0,0,0,4,0,0,1,23,14.656489,9.828063,10.258351,6.0244045,0,0.48250595,5.523562,108,1.4516003,1.3049526,-1.3049526,0.14396402,0.19674571,8.9517593,49.498253,20.299505,35.079182,0,0,0,65.459122,80.389565,0,31.038883,0,5.6825762,0,0.98082793,0.61596107,0.019172059,0.019172059,0.38403895,0,290.71628,182.57014,5.6825762,5.6825762,113.8287,0,1.3049999,-1.3049999,1.3049999,-1.3049999,0.1440613,0.19693486,0.98082793,0.61596107,0.019172059,0.019172059,0.38403895,0,290.71628,182.57014,5.6825762,5.6825762,113.8287,0,0.1440613,0.19693486,15.879017,7.5130072,4.0500002,12.594741,5.8850493,3.1420524,3.5295558,42.751137,16.048862,8.8820095,3,0,0,1,13,32.846104,0,0,9.4210396,216.58974,28.774267,0,4.4718838,0,37.430504,0,47.661102,0.92957383,16.663008,0,147.0905,0,79.988525,9.0258703,0,64.507896,0,17.531321,26.590008,141.14548,2.7567475,77.231781,61.07,0.91602117,296.39883,389.98553,4.3109999,0.720837,-148.14543,-884.08282,168.06248,-8.7514296,8.7514296,-1.15283,58.013279,12.967343,2.105108,38.43063,8.9415145e-05,-2.7927861,-0.30174088,3.1456316,0.44222441,3.7713249,36.325523,1.8200094,-149.45926,-887.05615,141.40953,-8.9551697,8.9551697,-1.26007,0.48627609,8166.2764,4.7811794,1.7338042,-134.44131,-859.10822,170.37724,-8.9815502,8.9815502,-1.43639,551.30457,249.27232,302.03223,539.86707,11.437458,325.30038,394.15207,52.759914,68.851692,0.45214993,0.54785007,0.97925383,0.02074617,0.59005564,0.7149443,315.75925,1.1843066,3.2049509e-06,4.2193213,1.7739797,0.0075535881,301.64062
mol4017,O=C1N(C(=O)C2C(=NOC12)C(=O)c1c([nH0]([nH0]c1C(=O)OCC)c1ccc(C)cc1)C)c1ccc(cc1)C(=O)O,282,18,0.5,1,9,3.8451545,10.292873,4961,71,17,61,103.28552,1.6932052,22,12,0.18461539,17,65,6,12,0.18461539,42,0,21.074415,15.98061,11.96975,8.0492001,0,530.49298,39,0,0,27,0,0,0,4,8,0,0,43,28.007343,18.024216,18.633137,10.461127,0,0.31356117,6.4262648,214,1.3177313,3.4982646,-3.4982646,0.089974649,0.093614846,44.8624,84.177734,6.6995511,11.60448,31.732224,27.65803,14.708499,129.77246,26.718348,10.885262,9.4210396,5.9023595,67.834602,10.271297,0.67214602,0.54081142,0.17420126,0.32785398,0.45918861,0.1536527,324.14127,260.80536,84.008263,158.10701,221.44292,74.098755,3.4979999,-3.4979999,3.4979999,-3.4979999,0.090051457,0.093481988,0.67214602,0.54081142,0.17420126,0.32785398,0.45918861,0.1536527,324.14127,260.80536,84.008263,158.10701,221.44292,74.098755,0.090051457,0.093481988,30.457544,12.700684,5.8185253,21.710434,8.9665136,4.0794888,4.9914589,73.005447,36.632553,13.643528,8,0,0,2,17,74.573982,0,0,0,254.04446,105.67845,27.133842,2.4911399,3.1243138,52.892433,76.411736,46.311485,91.067665,19.399862,0,143.90222,0,102.73479,13.50173,141.52974,37.839439,32.920338,21.53887,5.513495,141.14548,55.379112,99.978043,157.46001,0.81464148,482.24829,651.19812,2.1719999,6.7122765,-309.76083,-2586.9656,-47.268681,-9.5225,9.5225,-1.00175,125.93242,43.705898,-6.6382866,55.146778,0.4263505,-7.5646534,0.63180494,7.2284298,1.3106123,18.793156,61.785065,5.038734,-310.67914,-2557.3342,-132.24043,-9.6775799,9.6775799,-0.92668003,0.47359458,15975.469,5.4876571,6.4497852,-283.21832,-2542.3425,-118.19052,-9.6206999,9.6206999,-1.1402299,809.23438,437.01831,372.21606,575.29297,233.94141,1528.6901,1302.0117,64.802246,226.67827,0.54003924,0.45996076,0.7109102,0.2890898,1.8890573,1.6089427,509.80249,1.1431499,0.078332089,5.0502753,2.7609143,1.4134645,464.0625
mol4019,O=C1C(C)C2CC(O)C3C1(C2O)C(O)CC1C(C)(C)CCC(O)C31C,282.39999,8,0.5,1,4,2.7299659,9.0768471,1118,64,0,57,74.426529,1.3057286,32,8,0.13333334,0,60,1,8,0.13333334,59,0,15.644332,13.447229,9.768466,8.5315466,0,352.47098,25,0,0,20,0,0,0,0,5,0,0,28,18.52458,13.52458,11.501631,8.6148796,0,0.43513325,5.8073549,154,1.9206579,2.2638695,-2.2638695,0.092685923,0.1729122,102.36926,36.681259,8.458519,0,41.296692,0,0,34.805252,74.990707,0,0,0,13.566921,31.070162,0.7496385,0.44992891,0.13004674,0.2503615,0.55007112,0.12031475,257.30499,154.43304,44.637081,85.933769,188.80574,41.296692,2.2690001,-2.263,2.2690001,-2.263,0.092551783,0.1727795,0.7496385,0.44992891,0.13004674,0.2503615,0.55007112,0.12031475,257.30499,154.43304,44.637081,85.933769,188.80574,41.296692,0.092551783,0.1727795,18.367348,5.287797,1.9092702,17.6961,5.0863695,1.8343349,3.6003563,60.547375,35.940624,9.1845341,5,0,0,4,19,13.566921,0,0,0,223.53601,8.458519,54.267685,1.1174999,101.54091,5.6876111,49.736813,0,17.643185,0,0,0,75.473625,133.30406,9.1457195,23.862217,101.54091,17.643185,25.874598,0,75.473625,5.6876111,133.30406,97.989998,0.73102045,343.23877,482.16299,0.90499997,5.9006109,-199.66972,-1814.15,-221.07014,-9.7179403,9.7179403,1.14016,464.62445,274.1384,0.080580249,100.34688,0.11446386,-5.8602281,0.45636818,52.344845,1.3126445,37.74247,100.16251,4.2152829,-200.37424,-1769.2871,-160.88583,-10.02972,10.02972,1.09902,1.0083265,3528.6221,3.1640322,2.0792398,-187.88544,-1784.0518,-223.16162,-10.16495,10.16495,0.8118,524.63593,391.44864,133.18727,398.53043,126.1055,888.19702,301.4028,258.26138,586.79419,0.74613392,0.25386611,0.75963235,0.24036764,1.6929778,0.57449895,356.79868,1.0238808,0.24301264,2.8497221,1.6703205,1.4048079,344.25
mol4020,O=C1N(c2ccccc2)c2ccccc2c2o[nH0]c(C)c21,283,8,0.5,1,4,2.8234189,8.5387192,798,38,17,33,49.958588,1.5138966,12,2,0.055555556,17,36,1,2,0.055555556,18,0,11.407076,9.6961527,6.7232838,5.2380338,0,276.29498,21,0,0,17,0,0,0,2,2,0,0,24,14.396976,11.405413,10.270857,7.3770099,0,0.49641782,5.5849624,118,1.6380981,1.460076,-1.460076,0.18414506,0.24214467,15.004698,58.487129,2.2085397,8.458519,0,12.949531,0,67.767296,72.159782,0,0,0,13.566921,5.9023595,0.87361324,0.62141675,0.075902216,0.12638678,0.37858328,0.05048456,224.08595,159.39636,19.46928,32.418812,97.108414,12.949531,1.462,-1.461,1.462,-1.461,0.18399453,0.2422998,0.87361324,0.62141675,0.075902216,0.12638678,0.37858328,0.05048456,224.08595,159.39636,19.46928,32.418812,97.108414,12.949531,0.18399453,0.2422998,14.583333,5.8938775,2.3964498,9.411891,3.7117031,1.480814,1.6635306,41.725517,17.972485,7.9922595,2,0,0,0,12,24.452183,0,0,0,176.10197,47.409061,0,3.94192,3.1243138,24.855381,0,0,29.804539,9.7341213,0,167.42305,0,38.839512,7.9587498,33.596336,19.596598,3.1243138,5.9423227,14.147891,158.78867,5.2587838,33.326015,46.34,0.74601585,256.50476,370.36075,3.1630001,3.7970996,-147.10074,-982.53778,79.837212,-8.9299498,8.9299498,-1.06046,76.068336,8.4930296,-2.8264215,42.755375,0.10613596,-3.0257778,1.9026197,6.844511,0.087561801,15.966664,45.581795,3.9692166,-147.38719,-979.11804,33.919868,-9.0157404,9.0157404,-1.0978301,0.54707885,2892.4297,3.2355261,3.981406,-134.75926,-959.38782,48.981129,-8.9080601,8.9080601,-1.19938,482.62897,262.16806,220.46089,443.71622,38.912746,383.28973,322.09335,41.707188,61.196369,0.54320836,0.45679167,0.91937339,0.080626629,0.79417056,0.66737264,278.20795,1.0395579,0.065671161,2.821285,2.3272128,0.72299331,265.78125
mol4021,O=C(Nc1ccc(c(NC(=O)C)c1)c1ccc(NC(=O)C)cc1NC(=O)C)C,283,13,0.46153846,0.85714287,7,3.461977,9.3507891,2058,40,12,50,81.646751,1.632935,22,13,0.25490198,12,51,4,13,0.25490198,35,0,16.097095,12.464102,8.5425644,5.7260675,0,382.41998,28,0,0,20,0,0,0,4,4,0,0,29,20.84457,14.016144,13.150775,7.5753875,0,0.38060221,5.8579812,138,2.1108944,2.600806,-2.600806,0.085415602,0.12546104,143.99153,38.991417,0,34.476051,51.798122,0,0,49.019615,24.509808,0,0,0,54.267685,0.54756403,0.73185891,0.32279703,0.13786469,0.26814106,0.677203,0.13027638,290.9884,128.34467,54.815247,106.61337,269.25711,51.798122,2.598,-2.5999999,2.598,-2.5999999,0.085450344,0.12538461,0.73185891,0.32279703,0.13786469,0.26814106,0.677203,0.13027638,290.9884,128.34467,54.815247,106.61337,269.25711,51.798122,0.085450344,0.12538461,24.271107,11.4075,7.9867673,17.634315,8.1824789,5.67664,5.1533003,57.477448,30.522554,10.52949,4,0,0,4,12,54.267685,0,0,22.730305,216.90184,78.596329,0,3.1872001,0,93.07814,95.448868,0,0,0,0,112.23026,0,144.33105,10.90928,95.448868,0,0,0,89.441139,105.85911,21.035135,133.30406,116.4,0.75110823,397.60178,509.14102,1.1,3.2935376,-215.65134,-1629.594,-93.464737,-8.7122097,8.7122097,-0.37918001,98.801834,32.309822,-12.645126,44.413692,0.085046612,-5.3461518,0.53950715,5.4619904,1.5800155,15.991774,57.058819,2.9085641,-216.17253,-1614.3423,-81.514832,-8.6523895,8.6523895,-0.40619001,0.60769796,7250.5308,4.3542624,3.2968125,-196.57434,-1597.3724,-118.92258,-8.6541004,8.6541004,-0.48258999,664.05688,472.75674,191.30014,480.26987,183.78699,1228.222,497.38034,281.4566,730.84167,0.71192205,0.28807792,0.72323608,0.27676395,1.8495735,0.74900264,410.52222,1.0467402,0.2014281,3.9253101,1.8613259,1.7617084,365.34375
mol4024,FC(F)(F)C=1N2N=C(N)C(=NN=C=3C=CC=CC=3)C2=NC(=O)C=1,284,11,0.45454547,0.83333331,6,3.267534,8.755476,1183,36,0,31,61.209705,1.9745066,8,3,0.090909094,0,33,9,5,0.15151516,24,0,11.319661,6.9641018,6.2630277,3.2380338,0,321.242,23,0,0,13,0,3,0,6,1,0,0,25,16.61252,8.2067423,10.859192,4.588335,0,0.45137304,5.643856,124,1.6520483,2.1493609,-2.1493609,0.20215698,0.17698383,12.254904,25.592316,0,53.018253,0,12.949531,9.0455017,31.209358,36.764713,28.263119,41.408482,0,13.566921,6.6511192,0.84407353,0.58311635,0.074681312,0.15592648,0.41688368,0.081245162,228.51114,157.86371,20.21804,42.213074,112.8605,21.995033,2.1489999,-2.148,2.1489999,-2.148,0.20241973,0.17690875,0.84407353,0.58311635,0.074681312,0.15592648,0.41688368,0.081245162,228.51114,157.86371,20.21804,42.213074,112.8605,21.995033,0.20241973,0.17690875,17.811199,7.0869246,3.9837031,11.994321,4.6784177,2.5902479,2.4397583,37.287346,17.272655,7.2422738,5,0,0,1,10,47.512615,0,0,17.742489,139.62238,55.42931,0,1.1602,32.897186,24.964205,23.862217,0,0,69.531296,0,105.85911,0,44.880341,7.7761402,23.862217,114.65668,7.7595162,2.7567475,32.897186,105.85911,14.202898,0,95.769997,0.9217993,270.72421,348.49451,3.83376,7.9484096,-207.56819,-1205.5569,32.200878,-9.1297998,8.9889297,-6.2564201,67.804909,33.880882,-0.44543466,31.33684,0.0001824606,-6.7832885,-0.16279998,3.008939,0.50095463,-0.25913393,31.782274,7.6340141,-207.05956,-1207.5981,-22.90062,-9.39993,8.9649296,-6.2093301,0.36377111,5068.9795,3.9723189,4.1713657,-184.19609,-1161.3994,-15.47962,-9.0542498,9.0256701,-6.2466302,505.17288,230.23965,274.93323,432.87909,72.2938,494.785,590.55658,44.693581,95.771568,0.45576409,0.54423594,0.85689294,0.14310704,0.97943699,1.1690187,282.64771,1.2401669,0.0051630931,3.8696105,1.7062773,0.27804959,259.03125
mol4025,O=C1C(=CC=C2C(=O)C3(C)CCC2C3(C)C)C2CCC1(C)C2(C)C,284,9,0.44444445,0.80000001,5,3.077934,8.8781557,1248,51,0,54,63.449711,1.1749947,30,7,0.12280702,0,57,4,9,0.15789473,53,0,15.954325,15.137828,9.4972363,9.0889874,1,326.47998,24,0,0,22,0,0,0,0,2,0,0,27,17.706743,15.706742,10.982835,9.8281336,0,0.44886449,5.7548876,150,1.4989619,1.2441938,-1.2441938,0.13331224,0.23451327,119.43081,8.5307722,0,16.917038,0,0,0,39.222332,136.99588,0,0,0,27.133842,0,0.92208081,0.58395791,0.077919163,0.077919163,0.41604209,0,321.09683,203.35205,27.133842,27.133842,144.87862,0,1.252,-1.2460001,1.252,-1.2460001,0.13258786,0.23434992,0.92208081,0.58395791,0.077919163,0.077919163,0.41604209,0,321.09683,203.35205,27.133842,27.133842,144.87862,0,0.13258786,0.23434992,17.415638,4.8315973,1.8069333,15.025299,4.1402431,1.5408304,2.5920162,60.327789,34.712212,9.504694,2,0,0,0,20,27.133842,0,0,0,280.13583,16.917038,0,4.8895998,0,11.375222,47.724434,0,8.8215923,6.37115,0,35.286369,75.473625,199.95609,9.5403996,47.724434,0,8.8215923,6.37115,0,110.75999,11.375222,199.95609,34.139999,0.67134422,348.23065,486.30789,3.7739999,1.7091603,-167.83704,-1377.6288,-55.59782,-9.3273001,9.3273001,-0.53258997,579.11316,398.65012,0.95687515,102.52787,0.64722151,-4.9640183,0.77933037,67.731895,0.079272412,9.4176064,101.44283,3.4779906,-168.01497,-1355.5804,124.18708,-6.6342702,6.6342702,-2.91044,0.35404032,5041.0205,3.9294426,1.4509776,-158.56152,-1355.5033,-60.17123,-9.60641,9.60641,-0.61201,582.51343,404.21616,178.29727,537.83539,44.678066,506.07861,222.1584,225.91888,283.92023,0.69391733,0.30608267,0.92330122,0.076698773,0.86878449,0.38137901,364.71176,0.92680061,0.10687052,3.9688838,1.6028681,1.2974701,352.26562
mol4026,O=C(Nc1ccc(N=Nc2cc(c(N=Nc3ccc(NC(=O)C)cc3)cc2C)C(C)C)cc1)C,284,21,0.47619048,0.90909094,11,4.105814,9.8417225,4262,49,18,62,94.833023,1.529565,28,14,0.21875,18,64,4,16,0.25,42,0,19.956203,16.350853,10.943486,8.2408104,0,456.54999,34,0,0,26,0,0,0,6,2,0,0,36,24.664562,18.421921,16.206417,10.78573,0,0.33644459,6.1699252,170,1.3982548,2.3402267,-2.3402267,0.094920143,0.13945819,119.14063,69.452065,0,17.238026,25.899061,0,0,145.71379,37.495354,37.684158,0,0,27.133842,0.27378201,0.88895154,0.51726049,0.057095561,0.11104849,0.48273948,0.053952925,426.72403,248.30093,27.407623,53.306686,231.72978,25.899061,2.3410001,-2.3399999,2.3410001,-2.3399999,0.094831266,0.13931625,0.88895154,0.51726049,0.057095561,0.11104849,0.48273948,0.053952925,426.72403,248.30093,27.407623,53.306686,231.72978,25.899061,0.094831266,0.13931625,28.569445,14.074136,9.4363852,20.234215,9.8556309,6.5554461,5.8653216,72.634201,36.485798,13.3081,6,0,0,2,18,64.818001,0,0,11.365152,311.75281,66.096367,0,7.8660202,0,46.53907,47.724434,0,6.37115,66.652031,4.4107962,176.43184,0,183.17056,13.51114,47.724434,66.652031,0,10.781946,52.561985,176.43184,10.517568,166.63008,107.64,0.71652782,480.03073,637.16992,6.0110002,5.3630443,-242.56224,-1929.3776,88.114838,-8.6805801,8.6805801,-0.54777998,99.291229,19.066288,-8.6576786,59.588394,0.050521076,-2.7054238,0.48409986,6.9743781,0.92030686,13.12755,68.246071,4.3763585,-243.07213,-1918.415,84.15715,-8.6883097,8.6883097,-0.6243,0.79075468,19088.451,6.4660816,4.8482871,-219.88611,-1891.3757,50.455009,-8.7049599,8.7049599,-0.63392001,830.70038,537.18146,293.51889,733.93866,96.761688,1257.5419,686.83417,243.6626,570.70764,0.64666092,0.35333905,0.88351792,0.11648206,1.5138333,0.8268134,516.01025,0.9974125,0.046904217,6.2955093,1.7433699,1.3634425,457.73438
mol4031,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1c(O)ccc2ccccc21,285,13,0.46153846,0.85714287,7,3.4296739,9.647913,2475,59,16,48,75.797348,1.5791113,17,5,0.096153848,17,52,5,6,0.11538462,30,0,16.456203,13.350853,9.5898371,7.1427345,0,411.41699,31,0,0,24,0,0,0,3,4,0,0,35,21.697941,15.706378,14.969234,10.099319,0,0.37643659,6.129283,174,1.3642744,2.5554795,-2.5554795,0.10721485,0.14057069,40.451927,74.952919,6.6995511,8.6190128,20.648346,25.899061,0,41.181789,98.03923,0,9.4210396,3.8753545,27.133842,15.535081,0.75006068,0.52405047,0.12496545,0.24993931,0.47594956,0.12497386,279.36548,195.18634,46.544277,93.091682,177.27081,46.547409,2.552,-2.5539999,2.552,-2.5539999,0.10736677,0.14056382,0.75006068,0.52405047,0.12496545,0.24993931,0.47594956,0.12497386,279.36548,195.18634,46.544277,93.091682,177.27081,46.547409,0.10736677,0.14056382,22.775511,9.3306217,4.072022,15.46697,6.2476192,2.6984098,3.1171529,60.083481,23.140518,11.39735,5,0,0,3,18,36.554882,0,0,9.4210396,221.04414,56.215202,27.133842,3.3603001,46.39777,13.274315,47.724434,25.385227,6.37115,55.931343,0,186.8212,17.643185,8.0001755,11.85683,47.724434,42.048233,46.39777,17.985727,13.146105,176.43184,30.9175,32.897186,102.23,0.77054358,372.45715,533.93085,4.0190001,6.318368,-225.72165,-1803.2911,21.91967,-8.4443398,8.4443398,-0.91645002,117.7757,26.542202,-0.45117629,66.242462,0.019362871,-10.462619,0.32738748,7.2027087,0.53544533,17.441574,66.693634,5.6595736,-226.18518,-1787.7711,-25.01108,-8.45399,8.45399,-0.92873001,0.76904505,6966.3154,4.1149111,6.5933576,-206.5838,-1767.342,-15.7445,-8.5434999,8.5434999,-0.98152,640.95587,376.91205,264.04385,501.6853,139.27058,961.87952,674.36798,112.86819,287.51154,0.58804679,0.41195321,0.78271425,0.21728577,1.5006953,1.0521286,402.70398,1.0799675,0.14303812,3.920444,1.9507645,1.4827269,380.95312
mol4033,O=C(Nc1cc(CCNC(=O)c2ccccc2)c(NC(=O)C)cc1CCNC(=O)c1ccccc1)C,285,19,0.47368422,0.89999998,10,3.9572065,10.055449,4594,51,18,66,101.11736,1.5320811,30,16,0.23529412,18,68,4,16,0.23529412,46,0,20.389624,16.75663,11.706778,8.6831741,0,486.57199,36,0,0,28,0,0,0,4,4,0,0,38,25.915638,19.087212,17.329407,11.570517,0,0.32203031,6.2479277,176,1.5217725,3.1252964,-3.1252964,0.080650456,0.11252402,141.41159,51.184631,0,34.476051,25.899061,25.899061,0,95.349129,73.529427,0,0,0,54.267685,0.54756403,0.78786117,0.44510493,0.10907114,0.21213882,0.5548951,0.10306767,395.95084,223.6938,54.815247,106.61337,278.87039,51.798122,3.1259999,-3.1240001,3.1259999,-3.1240001,0.080614202,0.11267605,0.78786117,0.44510493,0.10907114,0.21213882,0.5548951,0.10306767,395.95084,223.6938,54.815247,106.61337,278.87039,51.798122,0.080614202,0.11267605,30.540167,16.184,10.596666,22.248398,11.675581,7.5925918,7.2156386,76.891792,39.268211,14.026031,4,0,0,4,22,54.267685,0,0,22.730305,329.569,65.197227,0,3.5483401,36.0215,57.056637,47.724434,36.879158,60.466732,37.736813,0,211.71822,0,72.165527,14.00078,95.448868,0,36.0215,12.7423,41.534996,249.45502,57.914291,66.652031,116.4,0.72301835,502.56421,672.97327,2.908,10.152771,-264.83261,-2263.1902,-74.337227,-8.4818602,8.4818602,-0.10258,112.97363,25.063341,-8.1411715,67.329544,0.20216484,-2.297276,2.0946648,6.9332838,4.6200294,11.350633,75.470711,7.5876861,-265.43066,-2220.8242,-63.58905,-8.9949999,8.9949999,-0.34823,1.3755445,16570.061,5.83564,8.8670654,-242.9959,-2225.4565,-89.88813,-8.5217199,8.5217199,-0.30603001,825.39832,550.54608,274.85223,719.43597,105.96233,1721.0071,858.63837,275.69385,862.36871,0.66700655,0.33299345,0.8716228,0.1283772,2.0850625,1.0402715,523.93445,1.0188656,0.030659722,5.6140094,2.1877255,0.98300838,477.5625
mol4040,Clc1ccc(cc1)C(=O)C1=NN(c2ccccc2)C2C(=O)N(C(=O)C12)c1ccc(cc1)C(=O)O,286,15,0.46666667,0.875,8,3.5976784,9.9116096,3286,61,18,50,85.73188,1.7146375,16,6,0.11111111,18,54,5,6,0.11111111,31,0,18.215996,13.660254,10.68606,7.5027766,0,473.87198,34,0,0,25,1,0,0,3,5,0,0,38,23.982399,16.120592,16.363081,10.415816,0,0.34983629,6.2479277,188,1.3627722,2.7120414,-2.7120414,0.10738677,0.12075387,19.901762,66.414955,9.8455114,0,31.732224,27.65803,0,122.54904,66.346657,0,9.4210396,0,54.267685,7.7675405,0.70804477,0.62598985,0.14915739,0.29195523,0.37401015,0.14279783,294.47897,260.35196,62.035225,121.42548,155.55249,59.390255,2.714,-2.7119999,2.714,-2.7119999,0.10722181,0.12057522,0.70804477,0.62598985,0.14915739,0.29195523,0.37401015,0.14279783,294.47897,260.35196,62.035225,121.42548,155.55249,59.390255,0.10722181,0.12057522,25.641273,10.77551,4.96,18.596403,7.7332654,3.5334034,4.2297325,64.158691,25.703312,12.450584,6,0,0,2,19,50.121803,0,0,0,252.93729,69.164734,27.133842,3.6816001,6.1261058,26.70739,51.706402,25.385227,58.506378,16.663008,0,232.862,0,44.66214,12.56508,95.448868,16.663008,35.922127,10.353119,9.014102,229.36139,26.70739,39.148643,107.35,0.82316768,415.90445,575.66888,3.3970001,6.0516415,-260.70383,-2015.4846,21.87431,-8.9911203,8.9911203,-1.12518,143.26459,60.452526,-5.2616763,59.987331,0.93425775,-9.0092278,-0.76554233,6.5830321,1.1248708,16.072975,65.249008,4.7510939,-260.3931,-1998.506,-31.561119,-9.1097403,9.1097403,-1.08736,0.63545674,12062.53,5.0453196,5.3633409,-237.47327,-1972.6588,-30.65448,-8.9244204,8.9244204,-1.08232,715.71936,320.92502,394.79434,539.54279,176.17656,870.99048,1070.6823,73.869331,199.69179,0.44839504,0.55160499,0.75384688,0.24615313,1.2169441,1.4959526,442.79874,1.1639918,0.065199003,3.9450905,2.954711,1.0073432,407.10938
mol4046,O=C1C(=C)C2CC(O)C3C45COCC(C)(CCC4)C5CC(OC)C13C2O,287.70001,8,0.5,1,4,2.7454841,9.1925697,1232,67,0,56,74.156853,1.3242295,30,5,0.083333336,0,60,2,6,0.1,58,0,15.740128,13.620955,10.029976,8.0881529,0,362.466,26,0,0,21,0,0,0,0,5,0,0,30,18.482763,14.068549,12.326022,8.4786167,0,0.43230852,5.9068904,162,1.7202615,2.1939697,-2.1939697,0.095644884,0.17841659,93.243835,95.802002,0,8.458519,20.648346,0,0,37.013794,49.750259,0,0,0,13.566921,20.542593,0.83848488,0.35653156,0.10061024,0.16151509,0.64346844,0.060904853,284.2684,120.87357,34.109512,54.757858,218.15271,20.648346,2.197,-2.1949999,2.197,-2.1949999,0.095584892,0.17813212,0.83848488,0.35653156,0.10061024,0.16151509,0.64346844,0.060904853,284.2684,120.87357,34.109512,54.757858,218.15271,20.648346,0.095584892,0.17813212,18.055555,5.5363321,1.8775511,16.884064,5.1626902,1.7473483,3.3525844,60.973789,37.586208,9.5103626,5,0,0,2,20,18.574432,0,0,0,251.84447,8.458519,27.133842,1.7113,50.770454,5.6876111,65.267937,41.852516,13.232388,38.569443,0,0,94.342026,65.426811,9.43046,45.861992,50.770454,13.232388,22.591522,0,94.342026,47.540127,100.81068,75.989998,0.7381106,339.02628,491.07272,0.852,1.4386696,-203.8188,-1836.0238,-100.35883,-9.6300898,9.6300898,0.29214001,233.28221,103.29663,-0.30889058,73.795876,0.30913344,-8.600234,-0.64079618,25.796988,3.1374843,31.178749,74.013893,1.207875,-204.45906,-1803.1329,-36.783989,-10.14874,10.14874,0.23513,0.36465058,3746.5562,3.2150111,2.292623,-191.45796,-1808.2888,-94.238419,-9.8455296,9.8455296,0.26750001,545.98755,417.95761,128.02995,463.30695,82.68058,918.25287,281.02573,289.92764,637.22711,0.76550758,0.23449244,0.84856689,0.1514331,1.6818202,0.5147109,357.37256,1.0568002,0.28304687,2.6775768,1.9141623,1.4245285,342.98438
mol4047,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1ccccc1C,288,13,0.46153846,0.85714287,7,3.4334567,9.3374109,1976,50,12,46,74.031647,1.6093836,18,6,0.12244898,12,49,5,7,0.14285715,32,0,15.35429,12.196153,8.7055464,5.9433756,0,374.39999,28,0,0,21,0,0,0,4,3,0,0,31,19.836134,14.137464,13.486071,8.2852583,0,0.39893496,5.9541965,152,1.4644015,2.3814273,-2.3814273,0.11543802,0.15047444,57.739098,57.963623,15.318564,8.6190128,10.324173,25.899061,0,62.211941,73.529427,0,9.4210396,3.8753545,27.270733,7.7675405,0.79125142,0.51140815,0.10811156,0.20874855,0.48859185,0.10063699,284.8027,184.07603,38.913628,75.136864,175.86353,36.223236,2.381,-2.3789999,2.381,-2.3789999,0.11549769,0.1504834,0.79125142,0.51140815,0.10811156,0.20874855,0.48859185,0.10063699,284.8027,184.07603,38.913628,75.136864,175.86353,36.223236,0.11549769,0.1504834,21.240376,9.0133333,4.1259766,14.708885,6.1494427,2.7852483,3.2304089,55.768272,24.893726,10.406906,4,0,0,3,15,36.554882,0,0,15.103616,218.90953,54.456234,13.566921,2.7223201,21.012543,31.285065,47.724434,25.385227,6.37115,55.931343,0,163.60326,0,38.839512,10.78632,47.724434,16.663008,46.39777,12.7423,28.767673,158.35983,13.274315,66.223206,94.029999,0.75772953,359.93958,494.1077,2.46,6.5907106,-204.78387,-1558.1135,32.07584,-8.1927605,8.1927605,-0.92298001,106.71165,28.972528,0.010366111,57.194225,0.022376304,-9.690752,0.60481602,5.3554626,0.76161188,14.562243,57.183857,6.5342946,-205.2054,-1545.8501,3.9990301,-8.3660898,8.3660898,-0.96829998,0.95342666,6336.7827,4.1140208,6.8878226,-186.18028,-1523.639,-3.82882,-8.0775299,8.0775299,-0.96849,616.7428,365.24936,251.49347,508.61649,108.12634,869.65869,598.30298,113.75588,271.35574,0.59222311,0.40777689,0.82468164,0.17531836,1.4100832,0.97010124,379.17886,1.0744148,0.1146426,3.8817396,2.122541,1.3143148,348.46875
mol4049,Brc1ccc(OC)c2c1CC2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],288.5,12,0.5,1,6,3.4510314,8.988349,1588,40,12,36,69.850555,1.9402932,11,6,0.15789473,12,38,3,7,0.18421052,23,0,14.440701,8.5938578,7.8249011,4.3558245,0,407.17999,25,0,1,15,0,0,0,4,5,0,0,27,18.137465,9.8614426,11.917923,5.932653,0,0.42433795,5.7548876,132,1.5453538,1.9255327,-1.9255327,0.1541376,0.18034354,58.945393,69.592133,6.6995511,8.6190128,0,13.399102,0,82.598099,0,0,13.296394,0,67.862099,2.503756,0.74107903,0.51391768,0.21750379,0.25892097,0.48608235,0.041417181,239.75058,166.26035,70.365852,83.764954,157.25519,13.399102,1.925,-1.923,1.925,-1.923,0.15428571,0.18044722,0.74107903,0.51391768,0.21750379,0.25892097,0.48608235,0.041417181,239.75058,166.26035,70.365852,83.764954,157.25519,13.399102,0.15428571,0.18044722,19.753086,8.3471403,4.1352797,15.766823,6.5959759,3.2431521,4.1599035,45.194721,18.403276,8.9596863,1,0,0,1,13,9.4210396,0,0,9.4210396,188.8596,105.62257,0,3.7196701,10.999887,34.816208,0,101.87002,6.37115,70.915283,0,91.271027,0,59.467766,9.5032501,14.171232,27.662895,101.87002,11.614578,29.213575,107.08433,2.7567475,81.337959,125.26,0.97970414,323.51553,415.61526,4.2919998,9.1885147,-210.092,-1325.5475,112.39381,-9.1861496,9.1861496,-1.63936,95.285378,41.571232,-8.8617945,46.168163,0.0015022891,-9.578989,-1.7872765,5.8073645,2.3078802,3.5243921,55.029957,8.5416975,-210.3084,-1320.8297,106.29562,-9.4390602,9.4390602,-1.63116,1.372002,8974.5039,4.6947451,8.6538477,-191.1577,-1295.1588,79.117599,-9.2130499,9.2130499,-1.6684,584.29456,288.54739,295.74719,419.32541,164.96918,555.45374,568.72186,7.1997986,13.268118,0.49383891,0.50616109,0.71766096,0.28233907,0.9506399,0.97334778,343.36395,1.3007647,0.0059184539,3.9403822,2.0691741,0.30313948,313.03125
mol4050,O=C1CC(C)(C)CC=2Nc3ccc4ccccc4c3C(c3ccc(OC)cc3)C1=2,289,11,0.45454547,0.83333331,6,3.2270846,9.4727077,1950,55,16,54,70.456085,1.3047423,25,5,0.086206898,17,58,2,5,0.086206898,39,0,17.081564,15.765066,10.156137,8.8396397,0,383.491,29,0,0,26,0,0,0,1,2,0,0,33,20.172998,17.758783,13.965458,11.456256,0,0.39679351,6.044394,166,1.4680785,1.6275346,-1.6275346,0.099435538,0.21376638,96.225861,63.908539,8.6190128,8.458519,0,0,0,54.300182,123.27969,0,0,0,13.703812,2.503756,0.95631373,0.52233899,0.043686241,0.043686241,0.47766101,0,354.79181,193.78743,16.207567,16.207567,177.21193,0,1.63,-1.625,1.63,-1.625,0.099386506,0.21415384,0.95631373,0.52233899,0.043686241,0.043686241,0.47766101,0,354.79181,193.78743,16.207567,16.207567,177.21193,0,0.099386506,0.21415384,20.877869,8.1647997,3.8628571,15.567398,6.019547,2.8242221,3.231334,65.133827,30.864176,11.556224,1,0,0,1,22,13.566921,0,0,5.6825762,297.4285,32.819897,0,6.0489998,10.999887,23.698362,23.862217,0,6.37115,41.326191,4.4107962,181.57777,37.736813,74.652206,11.74557,23.862217,10.999887,0,21.967697,25.913427,214.16866,5.6876111,102.0359,38.330002,0.69149023,370.99936,554.5863,5.6020002,3.6768637,-196.00194,-1691.5397,0.52993,-8.0824499,8.0824499,-0.36269999,96.765137,13.863446,-1.0837274,70.436935,0.067841329,-3.2293766,0.27637437,10.084872,0.27145123,2.0356638,71.52066,3.2582114,-196.34113,-1671.2971,10.34894,-8.1737499,8.1737499,-0.47751001,0.37269515,5808.603,3.8918695,2.988622,-182.77216,-1665.4017,-11.7417,-8.2490702,8.2490702,-0.50446999,638.57324,429.96771,208.6055,607.23114,31.342058,700.84735,338.98395,221.3622,361.86343,0.6733256,0.32667437,0.95091861,0.049081385,1.0975208,0.53084588,410.25549,0.99345976,0.15999871,3.3320067,2.6108291,1.3327973,386.01562
mol4052,S1C=C(SC1=C1C(=O)NN(c2ccccc2)C1=O)c1ccccc1,289,13,0.46153846,0.85714287,7,3.4064715,8.862999,1371,37,12,36,62.039101,1.7233083,12,2,0.051282052,12,39,4,3,0.07692308,23,0,14.064053,9.850853,8.9833355,5.1100426,1,352.43799,24,0,0,18,0,0,0,2,2,0,2,27,16.518297,11.819627,11.737184,7.3745747,0,0.44886449,5.7548876,130,1.3711766,1.7347852,-1.7347852,0.16388327,0.15309764,4.1846013,59.779461,2.2085397,8.6190128,0,25.899061,0,40.949314,137.56047,0,0,0,31.009195,0,0.81654906,0.67541087,0.099962063,0.18345095,0.3245891,0.083488896,253.30139,209.51898,31.009195,56.908257,100.69067,25.899061,1.735,-1.7359999,1.735,-1.7359999,0.16368876,0.15322581,0.81654906,0.67541087,0.099962063,0.18345095,0.3245891,0.083488896,253.30139,209.51898,31.009195,56.908257,100.69067,25.899061,0.16368876,0.15322581,17.415638,7.7091413,3.6183696,13.916854,6.0963149,2.8398983,3.5350635,49.285515,20.914484,9.7823105,2,0,0,1,17,27.133842,0,0,9.4210396,230.15308,32.598614,0,3.2986,20.89002,10.517568,47.724434,0,3.185575,3.185575,0,193.99092,0,67.195831,9.8699703,47.724434,0,20.89002,6.37115,4.3074813,192.44019,10.517568,64.439079,49.41,0.81710595,310.20966,431.32471,4.2690001,4.178247,-169.53598,-1132.7537,83.35495,-8.5042801,8.5042801,-1.26448,76.215111,21.245895,0.0067899916,43.072968,0.0036243903,-5.2083693,-0.3770723,4.8071761,0.26427892,7.4625192,43.066177,3.4494355,-172.76047,-1131.9015,49.91647,-8.7346401,8.7346401,-1.3598599,0.086287238,6840.084,4.4054408,2.2533355,-156.03313,-1101.1217,67.435364,-8.8823795,8.8823795,-1.4248101,571.4884,273.2139,298.27448,489.61234,81.87603,474.02612,517.80444,25.060549,43.778328,0.47807431,0.52192569,0.85673195,0.14326805,0.82945895,0.90606302,335.88303,1.1183516,0.017605104,5.0378027,1.4030646,0.66843694,315.14062
mol4053,O=C1NN(c2ccccc2)C(=O)C1=C(C#N)C#N,289,9,0.44444445,0.80000001,5,2.9250205,8.05795,587,28,6,24,41.509773,1.729574,6,3,0.12,6,25,3,4,0.16,14,2,9.0448885,6.3867512,4.9369659,3.1606836,1,238.20599,18,0,0,12,0,0,0,4,2,0,0,19,13.120955,7.8364987,8.68507,4.6329932,0,0.52150291,5.2479277,90,2.0387678,1.6359704,-1.6359704,0.17399742,0.16233945,0,28.026482,45.01609,8.6190128,0,25.899061,0,24.509808,36.764713,0,35.484978,0,31.009195,0,0.75817609,0.54293567,0.13176936,0.2418239,0.45706433,0.11005454,178.42108,127.76869,31.009195,56.908257,107.56065,25.899061,1.637,-1.636,1.637,-1.636,0.17409897,0.16259168,0.75817609,0.54293567,0.13176936,0.2418239,0.45706433,0.11005454,178.42108,127.76869,31.009195,56.908257,107.56065,25.899061,0.17409897,0.16259168,14.409972,6.43787,2.9629629,8.8458281,3.8249466,1.7180123,1.8797123,31.124758,11.115242,6.3125978,4,0,0,1,9,62.61882,0,0,9.4210396,124.05856,32.598614,0,0.40816799,20.89002,10.517568,47.724434,95.322205,0,6.37115,0,88.215919,0,2.7567475,6.03227,47.724434,62.118713,20.89002,39.574642,2.7567475,88.215919,10.517568,0,96.989998,0.8119238,235.32935,293.38467,0.027000001,3.6625309,-133.66763,-739.82336,111.95735,-9.3080597,9.3080597,-2.3541,45.195972,18.846989,-4.2883177,21.966166,0.0002727425,-7.2897043,0.40406066,2.4270535,0.30216369,1.5514315,26.254482,3.3002608,-133.88077,-739.35126,78.993629,-9.4318399,9.4318399,-2.3147199,0.69966549,2567.4873,3.2830524,4.1067109,-119.07567,-716.46643,85.467888,-9.3871698,9.3871698,-2.38904,429.43988,202.12111,227.31877,350.54764,78.892258,330.87225,371.89352,25.197664,41.021259,0.47066218,0.52933782,0.81629032,0.18370967,0.77047396,0.86599666,236.7191,1.0879315,3.2237451e-06,3.1248095,1.5660368,0.0056105298,218.95312
mol4055,Clc1ccc2oc3[c+]cc(C)c4cc(oc4c3c2c1)C.[Cl+3]([O-])([O-])([O-])[O-],289.5,8,0.875,7,1,2.799299,8.4486275,714,37,17,37,62.733582,1.6955022,12,2,0.051282052,20,39,0,2,0.051282052,19,0,14.681378,9.9641018,8.7111511,5.4760675,0,383.18298,25,0,0,17,2,0,0,0,6,0,0,27,18.353006,11.438793,11.63103,7.4206867,0,0.42433795,5.7548876,136,1.5087426e-08,2.1048124,-2.1048124,0.16154411,0.218107,36.737682,17.061544,35.64587,20.713423,0,0,12.723906,86.514969,29.581947,14.74075,0,64.77565,0,5.0075121,0.74495751,0.62015086,0.21571086,0.25504246,0.37984911,0.039331615,240.99619,200.62083,69.783165,82.507072,122.88242,12.723906,2.1059999,-2.105,2.1059999,-2.105,0.1614435,0.21805225,0.74495751,0.62015086,0.21571086,0.25504246,0.37984911,0.039331615,240.99619,200.62083,69.783165,82.507072,122.88242,12.723906,0.1614435,0.21805225,19.753086,7.5526471,4.6464,16.865473,6.4037795,3.9190891,4.3201108,47.093517,22.882484,9.1602974,4,0,2,0,14,64.77565,0,30.549246,0,195.53598,38.841591,0,5.4346399,0,0,100.00406,0,8.6343956,19.014692,0,131.58723,0,105.80067,8.5468998,119.01875,0,0,8.6343956,25.72813,105.85911,0,105.80067,94.559998,0.90134209,323.50327,425.12491,6.8720002,33.160027,-216.3656,-1366.7104,304.33548,-9.6533899,9.6533899,-3.8060501,45.139103,21.738626,-6.5831666,20.816055,0.0040497612,-88.240196,-2.1792839,4.7230124,19.540146,0.036642935,27.399223,38.166363,-215.12083,-1334.1377,348.55606,-8.9186296,8.9186296,-4.2747102,9.1532555,7690.666,4.4800086,34.470757,-198.8521,-1353.624,-7.36273,-9.7321301,9.7321301,-4.01264,593.75928,270.45114,323.30817,413.59631,180.16299,569.57007,680.56366,52.857025,110.99359,0.45548952,0.54451048,0.69657236,0.30342767,0.95926094,1.1461946,357.36401,1.2046229,0.010637837,3.957207,2.1849048,0.4081459,318.09375
mol4056,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1cccc(O)c1,290,12,0.5,1,6,3.3302963,9.2412949,1733,48,12,42,68.680527,1.6352506,15,5,0.11111111,12,45,5,6,0.13333334,28,0,14.301503,11.196153,8.1731701,5.7260675,0,361.35699,27,0,0,20,0,0,0,3,4,0,0,30,19.129028,13.137464,12.969234,8.0993195,0,0.41024774,5.9068904,148,1.5119249,2.4132288,-2.4132288,0.11353424,0.14910068,38.243385,66.422142,6.6995511,8.6190128,20.648346,25.899061,0,51.228157,61.274521,0,9.4210396,3.8753545,27.133842,15.535081,0.72211397,0.50289029,0.13893835,0.27788603,0.49710971,0.1389477,241.90781,168.46799,46.544277,93.091682,166.53149,46.547409,2.411,-2.4130001,2.411,-2.4130001,0.11364579,0.14919187,0.72211397,0.50289029,0.13893835,0.27788603,0.49710971,0.1389477,241.90781,168.46799,46.544277,93.091682,166.53149,46.547409,0.11364579,0.14919187,20.280001,8.3935947,3.8959417,13.836246,5.6348677,2.5841334,2.8876081,51.709896,20.954105,9.7777328,5,0,0,3,14,36.554882,0,0,9.4210396,185.01007,56.215202,27.133842,2.2070999,46.39777,13.274315,47.724434,25.385227,6.37115,55.931343,0,146.3889,17.643185,8.0001755,10.10623,47.724434,42.048233,46.39777,17.985727,8.0001755,141.14548,30.9175,32.897186,102.23,0.78230429,334.99948,461.9136,2.8380001,6.2298851,-202.33536,-1465.4288,0.84003001,-8.9018402,8.9018402,-0.97760999,99.332359,26.973265,-0.55628055,51.756523,0.048192132,-10.308823,0.41906658,4.503222,0.48530081,15.63209,52.312805,6.1484127,-202.80852,-1452.5044,-45.647202,-8.9344101,8.9344101,-0.95749998,0.87502313,5829.5156,4.0165019,6.1477675,-184.71262,-1433.8999,-35.64769,-8.8086596,8.8086596,-1.02597,594.51733,354.60797,239.90936,439.60535,154.91199,854.95984,578.90131,114.69861,276.05853,0.59646362,0.40353635,0.73943233,0.26056764,1.4380739,0.97373325,356.83322,1.1095206,0.17295121,3.8126392,1.6813016,1.5855776,325.6875
mol4057,Clc1ccc(NC=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)cc1,290,14,0.5,1,7,3.4946849,9.3273373,2018,49,12,43,75.532578,1.7565715,15,5,0.10869565,12,46,5,6,0.13043478,29,0,15.488183,11.196153,8.76651,5.4373927,0,394.81799,28,0,0,20,1,0,0,4,3,0,0,31,19.836134,13.137464,13.469234,7.6910715,0,0.39893496,5.9541965,152,1.4370837,2.3404989,-2.3404989,0.1174567,0.1531058,49.462685,57.963623,15.318564,8.6190128,10.324173,25.899061,0,78.020432,66.346657,0,9.4210396,3.8753545,27.270733,7.7675405,0.79145384,0.53485346,0.10800674,0.20854616,0.46514651,0.10053942,285.15201,192.70177,38.913628,75.136864,167.58713,36.223236,2.339,-2.3399999,2.339,-2.3399999,0.11757161,0.15299146,0.79145384,0.53485346,0.10800674,0.20854616,0.46514651,0.10053942,285.15201,192.70177,38.913628,75.136864,167.58713,36.223236,0.11757161,0.15299146,21.240376,9.0133333,4.2579994,15.556822,6.5195475,3.0525966,3.6222658,54.187897,22.034105,10.449149,4,0,0,3,15,36.554882,0,0,15.103616,221.39424,54.456234,13.566921,3.0936,21.012543,31.285065,47.724434,25.385227,3.185575,55.931343,0,167.10387,0,44.66214,10.84762,47.724434,16.663008,46.39777,9.5567245,32.26828,158.35983,13.274315,72.04583,94.029999,0.81299418,360.28888,485.63446,2.756,6.8159914,-213.64107,-1544.2339,32.306671,-8.3347397,8.3347397,-0.98659998,102.92816,28.894569,-0.46253732,54.076111,0.017093562,-8.4365501,0.45879099,4.6370091,0.89057982,14.844589,54.538647,6.2958202,-213.189,-1531.9581,0.71667999,-8.5272398,8.5272398,-1.0524499,1.0001498,7844.1265,4.4573202,6.7849236,-192.76112,-1509.4603,-2.5425701,-8.1571302,8.1571302,-1.0108401,626.96228,324.59708,302.3652,512.65918,114.30312,759.2326,707.53461,22.231874,51.69799,0.51772982,0.48227018,0.81768739,0.18231259,1.21097,1.1285121,376.88882,1.1454895,0.13447304,3.724925,2.153995,1.3659511,344.67188
mol4059,S=C1NC(=O)C(=NNc2ccccc2)C(=O)N1,290,10,0.5,1,5,3.059757,7.8552389,554,23,6,25,48.877125,1.9550849,8,2,0.07692308,6,26,4,3,0.11538462,16,0,9.375206,5.3867512,5.1285181,2.4106836,0,248.26599,17,0,0,10,0,0,0,4,2,0,1,18,12.250712,6.4222851,8.1647034,3.4831634,0,0.54234898,5.1699252,84,1.7770829,1.7966502,-1.7966502,0.15675409,0.17622468,6.6995511,34.493553,31.384512,25.857038,6.6995511,25.899061,0,24.509808,36.764713,0,13.296394,0,27.133842,0.27378201,0.74247557,0.43765396,0.11762333,0.25752446,0.56234604,0.13990112,173.00557,101.97854,27.407623,60.006237,131.03326,32.598614,1.796,-1.796,1.796,-1.796,0.15701559,0.17650335,0.74247557,0.43765396,0.11762333,0.25752446,0.56234604,0.13990112,173.00557,101.97854,27.407623,60.006237,131.03326,32.598614,0.15701559,0.17650335,13.432098,6.25,3.7288942,10.139927,4.6278496,2.7187138,2.7603562,31.838345,13.781656,6.4110947,4,0,0,3,5,67.939392,0,0,20.786192,79.042473,52.46479,0,-0.24259999,36.0215,31.447065,47.724434,0,0,16.663008,0,88.215919,0,47.948776,6.6384101,47.724434,16.663008,36.0215,0,20.644976,88.215919,13.558836,45.192028,114.68,0.86472821,233.01181,287.10291,0.046,5.3650632,-132.3271,-728.09674,27.027599,-9.26087,9.26087,-1.48324,47.513599,11.993546,-0.60564929,28.120831,0.00049957616,-6.4801521,0.40604895,1.5635686,1.2599858,5.4291062,28.72648,5.0199399,-134.06192,-728.47638,12.67452,-9.3340397,9.3340397,-1.39764,0.63754135,3210.3843,3.5960016,6.9396324,-118.31713,-706.57574,20.47438,-9.2027702,9.2027702,-1.79659,443.0061,283.88647,159.11964,336.51797,106.48815,509.86011,285.7789,124.76682,224.08121,0.64081842,0.35918161,0.75962377,0.24037626,1.1509098,0.64509016,240.5739,1.1793234,7.3389812e-05,3.4408839,1.4450781,0.029477315,210.51562
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mol4071,[S+2]([O-])([O-])(O)C=1C=CC(=NN=C2C3=NC(=O)C=C(N3N=C2N)C(F)(F)F)=CC=1,293,13,0.46153846,0.85714287,7,3.5598381,9.1951494,1957,44,0,35,79.154526,2.2615578,8,5,0.13513513,0,37,9,7,0.1891892,28,0,13.730766,6.8867512,8.333806,3.1487174,0,401.30499,27,0,0,13,0,3,0,6,4,0,1,29,19.982763,8.0769854,12.464364,4.4048314,0,0.40063059,5.8579812,148,1.5688888,2.7018094,-2.7018094,0.16082123,0.14079532,36.764713,56.160912,11.512783,53.018253,0,17.134132,9.0455017,6.6995511,0,28.263119,41.408482,32.016521,23.775803,6.6511192,0.72515792,0.43049842,0.19365257,0.27484208,0.56950158,0.081189521,233.8278,138.81459,62.443443,88.623077,183.63629,26.179634,2.7019999,-2.701,2.7019999,-2.701,0.16099186,0.14068863,0.72515792,0.43049842,0.19365257,0.27484208,0.56950158,0.081189521,233.8278,138.81459,62.443443,88.623077,183.63629,26.179634,0.16099186,0.14068863,21.702734,8.0246916,4.9507437,16.586555,6.0650721,3.710906,3.7258761,42.593346,23.748655,8.3366928,8,0,0,2,10,79.529137,0,0,17.742489,127.99848,66.942093,16.008261,-0.19,55.827938,73.135895,32.445366,0,0,71.082031,0,88.215919,0,44.880341,8.7842999,72.033905,137.58743,7.7595162,4.3074813,32.897186,88.215919,14.202898,8.583149,150.14,1.0147995,322.4509,395.45251,2.8097601,6.2826848,-257.68869,-1561.7203,-86.580688,-9.4158697,9.4446497,-6.4812002,69.873055,36.107273,-5.7168264,27.495798,0.0010081383,-11.643744,0.058370445,3.4360998,2.3908758,2.7745039,33.212624,4.6645446,-258.6109,-1556.0609,10.32099,-10.02763,9.68717,-6.78789,1.1229037,10018.7,4.9965291,4.7513623,-230.47717,-1504.8373,-134.51897,-9.3378696,9.2839298,-6.4645901,572.64001,297.71848,274.92157,408.72327,163.91675,804.4353,742.56311,22.796915,61.872185,0.51990509,0.48009491,0.71375257,0.28624746,1.4047836,1.2967364,330.47192,1.3968303,0.014614942,4.4276285,1.661016,0.5352661,287.29688
mol4072,Cl.[nH0]1c2N=C3=CC=CC=C3c2cc2ccccc12,293,8,1,0,0,2.7816501,7.8826218,471,28,6,28,40.783298,1.4565463,10,0,0,6,30,6,0,0,18,0,10.315325,8.1961527,5.6264782,4.7320509,0,253.71199,18,0,0,15,1,0,0,2,0,0,0,20,11.242276,9.828063,8.4158163,6.7828231,0,0.53921634,5.321928,98,4.6566129e-08,1.1109184,-1.1109184,0.17306398,0.19903901,4.4170794,51.787575,7.9733639,11.190562,0,0,0,49.019615,61.274521,38.287998,0,11.365152,0,0,0.95170259,0.67971313,0.048297431,0.048297431,0.32028687,0,223.95071,159.94728,11.365152,11.365152,75.368584,0,1.034,-1.0369999,1.034,-1.0369999,0.16441005,0.21890068,0.9758513,0.69879818,0.024148716,0.024148716,0.30120182,0,229.6333,164.43829,5.6825762,5.6825762,70.877571,0,0.16441005,0.21890068,13.005,5.1747918,2.1768708,9.2955437,3.618753,1.4977477,1.8687931,37.447929,13.99207,7.4143763,2,0,0,0,13,11.365152,0,0,0,190.07076,24.589664,0,4.1444998,0,5.0846677,0,0,3.185575,38.716988,0,141.14548,17.643185,55.25824,7.7707,0,33.57106,0,8.3315039,2.7567475,141.14548,22.727852,52.501492,24.719999,0.75963682,235.31587,333.99118,4.059,4.2209396,-123.26366,-712.58459,126.65457,-9.1233702,8.2855797,-5.5141902,175.69939,36.5956,-0.65569401,30.95332,7.3166156,-3.1931572,-4.1186152,82.353149,108.89516,22.599327,31.609013,3.9717231,-122.50883,-701.54303,103.77793,-8.95049,8.18468,-5.4107199,0.52089971,4022.3193,3.981693,3.8801365,-111.44075,-694.23505,104.22361,-9.2711,8.3509102,-5.5452099,491.06143,228.50906,262.55237,460.43762,30.623806,254.10208,291.95822,34.043293,37.85614,0.46533704,0.53466296,0.93763751,0.062362477,0.5174548,0.59454525,273.70993,1.0315461,0.027008228,3.6676652,1.4196007,0.60275072,245.95312
mol4074,Brc1ccc(NC=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)cc1,293,14,0.5,1,7,3.4946849,9.3273373,2018,49,12,43,75.532578,1.7565715,15,5,0.10869565,12,46,5,6,0.13043478,29,0,16.318251,11.196153,9.1815443,5.4373927,0,439.26898,28,0,1,20,0,0,0,4,3,0,0,31,19.836134,13.137464,13.469234,7.6910715,0,0.39893496,5.9541965,152,1.4370837,2.3166573,-2.3166573,0.11866549,0.15468146,47.195145,57.963623,15.318564,8.6190128,10.324173,25.899061,0,78.020432,80.389565,0,9.4210396,3.8753545,27.270733,7.7675405,0.79805404,0.55566925,0.10458846,0.20194593,0.44433075,0.097357474,296.92737,206.74466,38.913628,75.136864,165.31958,36.223236,2.316,-2.316,2.316,-2.316,0.1187392,0.15457685,0.79805404,0.55566925,0.10458846,0.20194593,0.44433075,0.097357474,296.92737,206.74466,38.913628,75.136864,165.31958,36.223236,0.1187392,0.15457685,21.240376,9.0133333,4.2579994,16.177944,6.7910171,3.1834497,3.9237392,55.057896,22.904104,10.698885,4,0,0,3,15,36.554882,0,0,15.103616,233.1696,54.456234,13.566921,3.2497001,21.012543,31.285065,47.724434,25.385227,3.185575,55.931343,0,166.65837,0,51.46759,11.15502,47.724434,16.663008,46.39777,9.5567245,31.822779,158.35983,13.274315,78.85128,94.029999,0.88088804,372.06424,498.66608,2.9619999,7.0313654,-212.7534,-1540.2948,43.571499,-8.3420801,8.3420801,-0.99532998,103.26588,29.07233,-0.35316601,54.294312,0.017586265,-8.5478773,0.48478758,4.6643972,0.91183156,14.732463,54.64748,6.2600327,-212.88625,-1529.8099,11.02948,-8.5008001,8.5008001,-1.0382,0.98669106,10150.571,4.8070645,6.6618567,-194.34924,-1508.1735,11.85303,-8.2592096,8.2592096,-1.0427099,640.33716,319.93597,320.40118,523.6358,116.70135,740.97174,742.04913,0.46519756,1.0773976,0.49963677,0.50036323,0.81775016,0.18224986,1.1571587,1.1588413,387.96429,1.2293155,0.12809496,3.7528522,2.1585844,1.3431592,357.32812
mol4077,S(C)C=1[nH0]2[nH0]c(N)c(N=Nc3cccc(c3)C(F)(F)F)c2N=C(N)C=1C#N,294,13,0.46153846,0.85714287,7,3.5076134,9.2107868,1905,46,11,38,74.009254,1.9476119,11,8,0.2,11,40,3,9,0.22499999,25,1,14.506021,8.3094015,8.4916363,3.3213673,0,392.36899,27,0,0,15,0,3,0,8,0,0,1,29,19.76722,9.654336,12.756569,4.66325,0,0.40063059,5.8579812,144,1.6109889,2.4932654,-2.4932654,0.16744551,0.15338659,12.796158,25.969635,59.612247,46.318703,0,0,9.0455017,57.488449,12.254904,38.602695,62.889435,5.6825762,6.6511192,6.6511192,0.91850764,0.5530262,0.055194426,0.08149235,0.4469738,0.026297927,315.93222,190.22031,18.984816,28.030317,153.74225,9.0455017,2.49,-2.493,2.49,-2.493,0.16746987,0.15322904,0.91850764,0.5530262,0.055194426,0.08149235,0.4469738,0.026297927,315.93222,190.22031,18.984816,28.030317,153.74225,9.0455017,0.16746987,0.15322904,21.702734,8.7885342,4.6094184,15.953854,6.3781686,3.3134115,3.7687545,47.105724,21.874277,9.2170038,5,0,0,2,13,51.688183,0,0,35.484978,183.8671,55.646404,0,4.040484,65.794373,20.767498,0,47.661102,3.185575,84.988297,7.7595162,71.694641,0,87.269218,9.6003799,0,144.49081,7.7595162,22.972897,44.188431,103.46992,2.3279202,63.910713,130.73,0.90978134,343.96255,431.27835,2.85776,3.6187978,-233.00688,-1485.1683,62.950439,-8.5746603,8.5746603,-1.36701,63.891823,16.624359,0.37491864,34.895481,0.033945348,-4.1526313,-1.0706128,4.5573554,1.2861313,8.8512926,34.520561,4.1608596,-233.9592,-1489.1642,8.6868296,-9.1802502,9.1802502,-1.66741,0.24476844,8915.3945,4.7667565,2.5074372,-205.91064,-1436.0151,29.806669,-8.9114103,8.9114103,-1.82625,610.79004,291.2121,319.57794,576.07159,34.718487,725.11816,796.70782,28.365839,71.589676,0.4767794,0.5232206,0.94315809,0.056841932,1.1871806,1.304389,360.36679,1.2417355,0.037815604,4.233861,1.9983433,0.82332659,315.98438
mol4079,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=NNc1cc[nH0]cc1,294,13,0.46153846,0.85714287,7,3.4083242,9.2298851,1793,47,12,41,71.033348,1.7325207,14,5,0.11363637,12,44,5,6,0.13636364,27,0,14.171367,10.118802,8.0084743,4.5713673,0,362.349,27,0,0,18,0,0,0,6,3,0,0,30,18.965891,11.853006,13.075387,6.4663267,0,0.41024774,5.9068904,146,1.459991,2.4978042,-2.4978042,0.11753423,0.14346331,78.434769,51.489697,6.6995511,23.937576,10.324173,25.899061,0,36.764713,36.764713,0,22.717434,3.8753545,32.816418,7.7675405,0.76093423,0.41691828,0.1317348,0.23906578,0.58308172,0.10733096,256.80844,140.70618,44.459312,80.682549,196.78484,36.223236,2.4990001,-2.4960001,2.4990001,-2.4960001,0.11764706,0.14342949,0.76093423,0.41691828,0.1317348,0.23906578,0.58308172,0.10733096,256.80844,140.70618,44.459312,80.682549,196.78484,36.223236,0.11764706,0.14342949,20.280001,8.7885342,4.0247245,13.693445,5.8363724,2.6398325,2.9600017,50.021103,21.840899,9.5804358,6,0,0,3,11,51.658497,0,0,18.842079,173.76653,61.155785,13.566921,1.281,21.012543,50.704819,47.724434,25.385227,3.185575,69.408775,0,145.53125,0,5.513495,10.02732,47.724434,50.111546,46.39777,6.37115,28.645151,140.28783,16.031063,32.897186,119.28,0.80394202,337.491,450.71533,1.1799999,5.9873667,-203.62479,-1475.3724,79.205757,-8.8106003,8.8106003,-1.04684,103.19459,28.90328,1.3321633,54.911449,0.051945556,-8.5009022,0.93181449,4.400878,0.96177626,13.995224,53.579285,5.7086492,-204.0396,-1467.9066,36.693001,-8.97575,8.97575,-1.10033,0.78426701,5609.8013,3.9346871,5.6649737,-182.09659,-1435.3345,41.11021,-8.7997103,8.7997103,-1.1703399,582.99268,375.0256,207.96706,454.18851,128.80415,937.18896,519.08575,167.05856,418.10324,0.64327675,0.35672328,0.77906382,0.22093616,1.6075485,0.89038128,352.11932,1.1482638,0.1307267,3.5394626,2.1695402,1.2797333,315.5625
mol4083,O=C1N(CC)c2ccccc2C(O)=C1C=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O,295,14,0.5,1,7,3.5305972,9.9141912,3176,68,12,54,88.619316,1.6410985,20,7,0.12068965,12,58,7,8,0.13793103,39,0,18.364073,14.403259,10.603826,7.1891575,0,456.45798,34,0,0,25,0,0,0,4,5,0,0,38,24.145535,16.576622,16.345444,9.8232632,0,0.34983629,6.2479277,190,1.3755804,3.042558,-3.042558,0.090051621,0.11780026,74.971184,75.330231,6.6995511,8.6190128,20.648346,38.848595,0,55.51239,73.529427,0,9.4210396,3.8753545,40.700764,15.535081,0.71769959,0.46867663,0.1418751,0.28230041,0.53132337,0.14042531,304.08282,198.57405,60.111198,119.60814,225.11691,59.496937,3.0409999,-3.0409999,3.0409999,-3.0409999,0.090101942,0.11772443,0.71769959,0.46867663,0.1418751,0.28230041,0.53132337,0.14042531,304.08282,198.57405,60.111198,119.60814,225.11691,59.496937,0.090101942,0.11772443,25.641273,10.400739,4.3936334,17.687666,7.0871611,2.968127,3.6869216,65.745857,29.358141,12.243595,6,0,0,3,17,50.121803,0,0,9.4210396,236.92656,75.864288,27.133842,2.6801,24.136856,18.533098,71.586647,69.21003,6.37115,59.11692,0,169.27551,0,38.839512,12.70793,71.586647,16.663008,74.90731,15.927875,16.000351,158.78867,36.972675,66.223206,122.54,0.78248584,423.69098,583.34344,2.8559999,5.1236582,-255.94397,-2136.7478,-18.696159,-8.6561804,8.6561804,-0.97829998,132.99188,32.575745,-4.410924,75.274689,0.15264122,-9.0514555,1.8535507,7.1190376,10.072444,16.016216,79.685616,4.4282169,-256.52982,-2118.3582,-58.209438,-8.7313004,8.7313004,-0.97105002,0.69657314,9139.9971,4.4747896,4.7135162,-233.52666,-2094.8193,-67.45491,-8.6964798,8.6964798,-1.15982,700.01697,432.25735,267.75961,548.82758,151.18939,1314.4946,814.25696,164.49776,500.23767,0.61749554,0.38250446,0.78402036,0.21597962,1.8778039,1.1631961,437.87158,1.1085805,0.13346285,4.3134327,2.0821495,1.5758078,411.75
mol4086,Brc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1,295,11,0.45454547,0.83333331,6,3.1710756,8.0134706,660,25,6,25,50.470753,2.0188301,7,2,0.07692308,6,26,4,3,0.11538462,16,0,10.44532,5.309401,5.6129336,2.3213673,0,311.095,18,0,1,10,0,0,0,4,3,0,0,19,13.120955,6.2925286,8.5585508,3.2996597,0,0.52150291,5.2479277,90,1.7611339,1.9145887,-1.9145887,0.17212538,0.14265417,8.9517593,17.061544,0,25.857038,6.6995511,25.899061,17.440542,49.019615,43.624847,0,13.296394,13.566921,27.407623,0,0.6342259,0.59043688,0.1646722,0.3657741,0.40956309,0.20110188,157.8112,146.91541,40.974545,91.013702,101.9095,50.039154,1.915,-1.913,1.915,-1.913,0.17232376,0.14270779,0.6342259,0.59043688,0.1646722,0.3657741,0.40956309,0.20110188,157.8112,146.91541,40.974545,91.013702,101.9095,50.039154,0.17232376,0.14270779,14.409972,6.43787,3.9958377,11.616323,5.1189766,3.1450396,3.3035383,32.12355,13.796449,6.550293,4,0,0,3,6,50.121803,0,0,20.786192,109.11104,56.738708,0,0.65630001,36.0215,35.9925,47.724434,0,0,16.663008,0,73.627838,0,72.573059,6.76051,71.586647,16.663008,36.0215,0,23.700081,70.572739,18.104271,45.954094,99.660004,1.02768,248.82491,302.71582,0.98799998,2.8730578,-152.5372,-807.63293,-22.97423,-9.3598204,9.3598204,-1.40588,43.049526,13.371418,-9.2900133,20.538755,0.00026202772,-7.0814457,0.45958701,1.6043905,1.4153655,7.0751109,29.82877,2.7028368,-152.606,-806.61865,-42.851429,-9.3607998,9.3607998,-1.40074,0.29472399,5680.7681,4.2732372,3.3744097,-137.688,-787.19055,-43.99213,-9.2955303,9.2955303,-1.47462,460.24268,197.24541,262.99728,296.68005,163.56264,377.72495,503.11377,65.751869,125.38883,0.42856827,0.57143176,0.64461654,0.35538346,0.82070822,1.0931489,253.7908,1.3580301,4.7433573e-06,3.4661932,1.4443229,0.0075491089,229.07812
mol4087,O=C(N)c1[nH0][nH0](c2[nH0]c[nH0]c(N)c21)c1ccccc1,295,8,0.5,1,4,2.8383615,8.2322016,642,31,15,29,49.132843,1.6942359,10,4,0.12903225,16,31,1,4,0.12903225,14,0,9.8159046,6.4641018,5.5265899,2.9106836,0,254.25299,19,0,0,12,0,0,0,6,1,0,0,21,13.405413,7.7067423,9.1815405,4.1498299,0,0.51875818,5.3923173,102,1.7860912,1.981618,-1.981618,0.13643934,0.1839598,0,30.235022,53.930901,35.128139,0,12.949531,0,24.509808,36.764713,0,9.4210396,11.365152,20.21804,6.6511192,0.78777164,0.45166606,0.15853448,0.21222833,0.54833394,0.053693846,189.98962,108.92987,38.23431,51.183842,132.24359,12.949531,1.983,-1.983,1.983,-1.983,0.13615733,0.18406455,0.78777164,0.45166606,0.15853448,0.21222833,0.54833394,0.053693846,189.98962,108.92987,38.23431,51.183842,132.24359,12.949531,0.13615733,0.18406455,13.959184,5.7800002,2.6122448,9.1432381,3.6873486,1.6322491,1.7744371,35.18993,15.19007,6.8406563,4,0,0,2,7,34.353111,0,0,35.484978,106.04153,48.729759,0,0.4966,65.794373,57.269421,0,0,26.618963,0,0,112.04647,0,2.3279202,6.9590302,23.862217,52.010635,0,2.7567475,42.27013,137.89864,5.2587838,0,112.71,0.80024427,241.17346,317.71924,-0.36447001,2.5790503,-140.19719,-859.6983,110.01809,-8.9684696,8.9684696,-0.82893997,53.223526,10.528081,-3.1255558,33.19693,0.09308628,-6.6422234,0.88974768,3.2912054,1.0221493,5.2244754,36.322487,1.7800438,-140.46754,-857.2771,59.272079,-9.2907801,9.2907801,-0.75098997,0.5097391,2597.9128,3.1965334,2.1138499,-123.19696,-831.12323,70.035019,-8.9562597,8.9562597,-1.05363,449.80545,282.11639,167.68904,367.29224,82.513199,559.43683,332.52737,114.42735,226.90942,0.62719649,0.37280351,0.816558,0.18344197,1.2437307,0.73926938,251.34274,1.0977664,0.012527038,3.1776822,1.82297,0.35565972,231.60938
mol4089,O=C(O)C1NCC2=NC3=CCC=CC3=C2C1,295.5,8,0.5,1,4,2.7481949,7.7060723,408,25,0,27,43.308666,1.6040246,11,2,0.068965517,0,29,5,2,0.068965517,24,0,8.6036406,6.8009648,5.2485538,3.7313805,0,215.23199,16,0,0,12,0,0,0,2,2,0,0,18,11.120955,7.7067423,7.7540202,4.8745747,0,0.58587331,5.1699252,88,1.7175431,1.3389317,-1.3389317,0.20694053,0.24652813,48.982697,33.606606,8.6190128,0,10.324173,14.708499,0,10.909853,36.764713,0,0,0,19.386389,7.7675405,0.72687107,0.39162976,0.14211546,0.27312893,0.60837024,0.13101345,138.88289,74.828491,27.153929,52.1866,116.24099,25.032671,1.3380001,-1.339,1.3380001,-1.339,0.20702541,0.24645257,0.72687107,0.39162976,0.14211546,0.27312893,0.60837024,0.13101345,138.88289,74.828491,27.153929,52.1866,116.24099,25.032671,0.20702541,0.24645257,11.111111,4.3491125,1.9660494,8.1385546,3.1130788,1.3830564,1.5834976,32.258724,14.963277,5.8349338,4,0,0,3,9,5.6825762,0,0,0,110.45861,28.107601,32.816418,0.84209001,18.01075,10.502212,27.844185,43.824806,0,25.913427,18.868406,52.929554,18.868406,0,6.0027499,23.862217,16.78553,43.395977,13.109866,18.868406,71.797958,28.94179,0,61.689999,0.76829588,191.06949,280.14206,0.178,4.3656387,-118.84447,-688.51862,6.50067,-9.2642403,8.5507803,-5.4018998,108.43742,38.825191,-0.76213056,21.05653,2.8484757,-4.395997,-3.6646945,28.306316,54.697479,21.065596,21.818661,4.3843279,-119.12538,-684.02997,-11.87559,-9.2589598,8.6443996,-5.51126,0.65125877,1801.2554,2.8929055,4.4248462,-108.48543,-671.94415,-11.9799,-9.4402504,8.7078695,-5.5763102,394.853,232.82124,162.03175,289.80713,105.04586,321.75894,223.76585,70.78949,97.993103,0.58964032,0.41035968,0.73396212,0.26603791,0.81488293,0.56670672,220.5184,1.0519166,0.083548978,2.7231088,1.4193692,0.78711027,204.60938
mol4091,[Cl+3]([O-])([O-])([O-])[O-].O=C(O)c1cc([o+]c(c1)c1ccccc1)c1ccccc1,295.5,10,0.89999998,9,1,3.0529168,8.567627,920,31,18,39,63.314835,1.6234573,13,4,0.1,18,40,1,4,0.1,21,0,13.9588,9.9282036,8.4136868,5.7260675,0,376.74799,26,0,0,18,1,0,0,0,7,0,0,27,19.15649,11.949383,12.237184,8.2659864,0,0.40176207,5.7548876,128,2.0076653e-08,2.3403034,-2.3403034,0.15563674,0.13993214,0,82.320061,0,0,10.324173,14.708499,16.917038,49.019615,73.529427,14.74075,0,67.279411,13.566921,7.7675405,0.62714595,0.64511937,0.25305709,0.37285405,0.35488063,0.11979695,219.60985,225.90366,88.613869,130.56358,124.26977,41.949711,2.3429999,-2.342,2.3429999,-2.342,0.15535638,0.13962425,0.62714595,0.64511937,0.25305709,0.37285405,0.35488063,0.11979695,219.60985,225.90366,88.613869,130.56358,124.26977,41.949711,0.15535638,0.13962425,22.29081,10.518627,8.2799997,16.918409,7.8890243,6.15731,5.1334515,48.142307,22.597691,9.3111429,6,0,2,2,16,64.77565,0,17.244507,0,211.0683,31.625538,27.133842,4.1177001,0,7.7454643,100.00406,25.385227,27.047791,9.5073462,0,228.987,0,0,8.3692303,133.37363,0,25.385227,3.185575,17.268791,211.71822,7.7454643,0,118.72,0.85501695,350.17343,440.6322,6.0279999,17.262943,-220.27647,-1476.7714,233.33803,-10.33741,10.33741,-3.3342299,61.923233,6.5971394,-16.982058,42.376114,0.035084274,-37.992462,-0.35599846,6.0311942,11.722516,7.2397022,59.35817,18.028982,-219.89743,-1459.4684,302.4679,-10.00642,10.00642,-3.3670199,4.6483803,5524.728,3.8293934,17.649843,-203.71404,-1470.9397,-69.016121,-10.55494,10.55494,-3.50105,566.51166,235.37198,331.13968,371.22525,195.28639,551.47656,775.52911,95.767685,224.05255,0.41547596,0.58452404,0.65528262,0.34471735,0.9734602,1.3689553,356.80096,1.1812596,0.11536407,3.1692495,2.3973951,1.0764446,318.9375
mol4092,Clc1cc(Cl)c(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C)cc1Cl,296,11,0.45454547,0.83333331,6,3.2858624,8.7497158,1210,38,11,34,61.352356,1.8044811,11,5,0.1388889,11,36,3,6,0.16666667,22,0,14.447149,8.2320509,7.6868138,3.7320509,0,369.64301,23,0,0,14,3,0,0,6,0,0,0,25,16.723249,9.3174725,10.863081,4.9375238,0,0.45137304,5.643856,124,1.5948435,1.5145981,-1.5145981,0.12217221,0.18714119,38.991417,26.355398,23.937576,29.080677,0,0,0,74.260063,88.745842,18.842079,9.4210396,5.6825762,6.6511192,0,0.96169275,0.63236982,0.038307235,0.038307235,0.36763015,0,309.63409,203.60272,12.333695,12.333695,118.36507,0,1.512,-1.512,1.512,-1.512,0.1223545,0.18716931,0.96169275,0.63236982,0.038307235,0.038307235,0.36763015,0,309.63409,203.60272,12.333695,12.333695,118.36507,0,0.1223545,0.18716931,17.811199,7.0869246,3.6651394,15.430884,6.0975833,3.1370339,4.0909176,45.114723,17.245277,8.9626284,4,0,0,1,11,33.945694,0,0,17.742489,208.54747,49.179329,0,5.8866,32.897186,21.196325,0,0,0,50.111546,0,66.188118,0,194.2673,9.6023397,0,68.551125,0,0,23.427902,85.826744,2.7567475,184.09796,80.919998,0.90768951,321.9678,407.23508,4.1739998,5.5129933,-186.5959,-1159.9243,151.71706,-8.4340801,8.4340801,-1.09709,53.237698,10.579104,0.25755134,33.595921,0.031869628,-0.48488742,-0.72322625,4.0170441,0.3960768,5.7369857,33.338371,5.721777,-184.31026,-1157.1437,96.656548,-8.9496498,8.9496498,-1.22728,0.2907148,6634.541,4.2365685,4.4781909,-162.58487,-1125.4579,109.7033,-8.5149899,8.5149899,-1.14177,575.61664,262.19495,313.42172,556.12323,19.493397,396.43875,473.89365,51.226784,77.454895,0.45550269,0.54449731,0.96613479,0.033865239,0.68872005,0.82327992,342.98206,1.2410635,0.015939789,3.7997572,2.0852325,0.47973031,297.84375
mol4095,NCCNc1[nH0]c[nH0]c2[nH0]([nH0]cc21)C,297,8,0.5,1,4,2.7140949,7.3034401,300,19,9,26,39.682106,1.5262349,12,5,0.18518518,10,27,0,5,0.18518518,17,0,7.9351187,5.0689139,4.3931074,1.2886752,0,192.226,14,0,0,8,0,0,0,6,0,0,0,15,9.9662552,5.5604777,6.8256984,1.5749149,0,0.61744827,4.9068904,70,1.9288416,1.4659231,-1.4659231,0.11097639,0.22427218,79.481041,23.219841,62.549915,11.190562,0,0,0,0,0,0,9.4210396,11.365152,0.13689101,6.6511192,0.9110207,0.13515735,0.088979304,0.088979304,0.86484265,0,185.8624,27.574202,18.153162,18.153162,176.44136,0,1.464,-1.465,1.464,-1.465,0.11133879,0.22457337,0.9110207,0.13515735,0.088979304,0.088979304,0.86484265,0,185.8624,27.574202,18.153162,18.153162,176.44136,0,0.11133879,0.22457337,10.515555,4.6799998,2.1728394,7.6689482,3.3215415,1.5101768,1.8194808,28.681517,17.738483,5.1809664,4,0,0,2,6,20.786192,0,0,5.6825762,121.79704,22.381124,17.742489,0.093099996,32.897186,70.021385,0,36.879158,0,0,0,38.288162,0,35.225109,5.41291,0,52.010635,0,0,57.524132,33.999886,36.879158,32.897186,81.650002,0.7626785,204.01556,252.04066,-1.51847,0.7030825,-105.32323,-578.26001,108.56952,-8.8400402,8.8400402,-0.19599,20.979612,7.2949991,-0.92260367,18.064808,0.00012417269,-2.9065514,0.14107004,1.2029241,0.54382318,-5.7243133,18.987411,0.75594246,-105.59742,-577.60516,67.622818,-9.1867104,9.1867104,-0.36938,0.10736845,1795.1556,3.0559411,0.87597716,-91.279617,-556.63483,74.575142,-8.7178402,8.7178402,-0.38931999,405.74854,345.52795,60.220577,365.45117,40.297379,505.85294,88.223145,285.30737,417.62979,0.85158151,0.14841847,0.90068388,0.099316135,1.2467153,0.21743307,221.5195,1.0379199,0.021597359,3.2879999,1.331093,0.48320577,185.20312
mol4096,Cl.NCCC[nH0]1c[nH0]c2c1cc[nH0]c2N,297,8,1,0,0,2.743655,7.2959661,303,19,9,29,47.439514,1.6358453,14,5,0.1724138,10,29,0,5,0.1724138,19,0,9.0744572,5.3533711,4.5805769,2.1220086,0,227.69899,15,0,0,9,1,0,0,5,0,0,0,15,9.9662552,5.9746914,6.8256984,2.5749149,0,0.56650949,4.9068904,70,5.2386895e-08,1.6101289,-1.6101289,0.090303123,0.20490569,55.530556,36.467251,64.604919,0,0,0,0,34.14854,0,36.07946,0,11.365152,6.6511192,6.6511192,0.90191817,0.3773205,0.098081812,0.098081812,0.62267953,0,226.83072,94.895393,24.667391,24.667391,156.60272,0,1.6059999,-1.6109999,1.6059999,-1.6109999,0.090286426,0.20484172,0.90191817,0.3773205,0.098081812,0.098081812,0.62267953,0,226.83072,94.895393,24.667391,24.667391,156.60272,0,0.090286426,0.20484172,13.066667,5.915,2.7654321,10.913424,4.8716626,2.2516897,3.5444348,32.855103,19.024899,6.1479177,3,0,0,2,7,11.365152,0,0,17.742489,158.47472,24.589664,17.742489,1.4306999,65.794373,35.47015,0,18.439579,0,0,0,55.931343,18.868406,73.26899,6.2781801,0,35.47015,0,0,39.513382,121.84824,18.439579,52.501492,82.75,0.78785437,251.49812,289.01154,0.99252999,2.9601691,-119.39137,-647.60669,45.511101,-8.3312101,8.3312101,-0.00060999999,20.670561,6.7979765,0.8241241,18.040098,0.01137642,-2.5989013,-0.096694656,4.0134878,3.6150978,-8.0956831,17.215975,3.7794886,-118.81175,-643.85175,31.19125,-8.62008,8.62008,-0.22695,0.49628249,3737.8723,4.0516477,2.9512923,-104.52692,-626.1535,22.760651,-8.4050303,8.4050303,-0.22205,473.83215,311.0593,162.77286,430.32062,43.511509,499.56122,262.22705,148.28644,237.33415,0.65647572,0.34352431,0.90817106,0.09182895,1.0543,0.55341762,268.59637,1.0859778,0.058686607,3.3604772,1.4015381,0.81408632,209.67188
mol4100,O=C1N(c2ccccc2)c2ccccc2C=2Nc3ccccc3N=C(C)C=21,298,11,0.45454547,0.83333331,6,3.145992,9.2645111,1583,54,18,44,61.931309,1.4075298,17,2,0.041666668,18,48,3,2,0.041666668,27,0,14.808229,13.005553,8.8875427,7.0653839,0,351.409,27,0,0,23,0,0,0,3,1,0,0,31,18.380104,15.38854,13.237184,10.02684,0,0.41972107,5.9541965,152,1.4679466,1.7318772,-1.7318772,0.15395305,0.15954047,28.403799,84.456764,8.6190128,0,0,12.949531,0,80.022194,98.03923,0,0,0,19.386389,0,0.90256655,0.59494287,0.058414388,0.097433463,0.4050571,0.039019078,299.54102,197.44781,19.386389,32.335918,134.42911,12.949531,1.733,-1.735,1.733,-1.735,0.15406808,0.15907781,0.90256655,0.59494287,0.058414388,0.097433463,0.4050571,0.039019078,299.54102,197.44781,19.386389,32.335918,134.42911,12.949531,0.15406808,0.15907781,18.992716,8.0246916,3.4380164,12.592427,5.2284451,2.2110326,2.4384747,55.91748,23.50252,10.525501,2,0,0,1,16,19.249496,0,0,5.6825762,239.33595,53.146839,0,5.2940998,3.1243138,26.026281,23.862217,0,3.185575,19.971104,0,232.11815,0,44.353004,10.97837,23.862217,16.78553,3.1243138,6.37115,31.794489,229.36139,8.0155315,33.326015,44.700001,0.71411461,331.87692,492.09045,4.1630001,5.3353338,-178.53593,-1408.7694,110.89204,-8.3789902,8.3789902,-1.02744,139.66859,16.756718,0.17872737,73.486832,0.53699934,-2.7167475,1.9000448,7.2024956,0.24739966,39.785503,73.308105,5.3684912,-178.73177,-1402.2692,91.480827,-8.4850798,8.4850798,-1.07974,0.66182411,5120.9863,3.8174238,5.0784369,-163.28128,-1378.4786,80.320518,-8.4660797,8.4660797,-1.16697,587.03113,337.992,249.03914,558.78864,28.24254,585.74017,432.08292,88.952873,153.65724,0.57576501,0.42423496,0.95188922,0.048110805,0.99780083,0.73604769,357.19458,1.0309027,0.09406478,3.5743618,2.1781526,1.0962561,340.875
mol4102,[S+2]([O-])([O-])(Cc1c(C)cc(C)cc1C)Cc1c(C)cc(C)cc1C,298.5,12,0.5,1,6,3.2797024,8.7580118,1200,36,12,49,64.470787,1.3157303,26,10,0.2,12,50,0,10,0.2,38,0,15.764856,13.723615,9.748559,7.0165076,0,330.492,23,0,0,20,0,0,0,0,2,0,1,24,17.361443,14.861443,10.587025,8.8799181,0,0.43892586,5.5849624,120,1.9863744,1.8171036,-1.8171036,0.10688479,0.26314449,76.776947,21.478622,17.061544,21.35475,0,0,0,125.7373,49.019615,0,6.5127993,0,0,32.016521,0.90851325,0.6094622,0.09148673,0.09148673,0.3905378,0,317.94159,213.28624,32.016521,32.016521,136.67186,0,1.818,-1.818,1.818,-1.818,0.10671067,0.26292628,0.90851325,0.6094622,0.09148673,0.09148673,0.3905378,0,317.94159,213.28624,32.016521,32.016521,136.67186,0,0.10671067,0.26292628,19.326389,7.4861112,4.9886622,16.701962,6.4242435,4.2583175,4.6651073,57.040619,34.899384,9.7957239,2,0,0,0,20,32.016521,0,0,0,292.92212,6.5127993,0,5.1849198,0,48.171688,6.8792672,0,25.4846,0,0,70.572739,0,234.42322,9.8043804,48.171688,0,0,25.4846,0,105.03986,0,206.83536,34.139999,0.69087458,349.9581,478.36755,4.954,3.1694608,-162.78249,-1274.5349,-53.361919,-9.0831203,9.0831203,-0.79662001,57.358849,5.7892432,-6.8315744,41.063446,0.063361496,-16.508581,1.0608197,7.0761232,0.57134813,2.3058574,47.89502,4.9301596,-164.47025,-1248.4064,81.54258,-9.1905003,9.1905003,-1.8132401,2.123167,5073.7275,3.9181683,4.1593299,-153.69212,-1242.7457,-59.864578,-9.0232201,9.0232201,-0.44876,587.8902,366.95874,220.93149,563.06018,24.830029,667.13098,401.65344,146.02725,265.47754,0.62419599,0.37580398,0.95776415,0.042235825,1.1347884,0.68321162,382.13763,0.96357739,0.088405728,3.9960716,1.8433148,1.1881559,342.98438
mol4104,Clc1ccc(C=C(C#N)C2=NC(=O)C=3C=CC=CC=3=N2)c(Cl)c1,299,12,0.5,1,6,3.2992957,8.7558994,1204,37,6,31,53.338329,1.7205913,8,3,0.090909094,6,33,7,4,0.12121212,19,1,13.136478,9.1188021,7.3487859,4.8927345,0,341.177,23,0,0,17,2,0,0,3,1,0,0,25,16.396976,10.982763,11.079719,7.0075679,0,0.45137304,5.643856,120,1.6010243,1.3691132,-1.3691132,0.21025741,0.19317998,9.0394926,38.540169,20.299505,11.190562,0,12.949531,0,63.483059,102.62816,0,29.107641,0,13.566921,0,0.91184837,0.69409001,0.045102041,0.088151619,0.30590996,0.043049581,274.28857,208.78578,13.566921,26.516451,92.019257,12.949531,1.368,-1.369,1.368,-1.369,0.21052632,0.19284149,0.91184837,0.69409001,0.045102041,0.088151619,0.30590996,0.043049581,274.28857,208.78578,13.566921,26.516451,92.019257,12.949531,0.21052632,0.19284149,17.811199,7.9200001,4.1587901,13.128499,5.7502584,2.984972,3.2822721,43.716343,13.843656,8.9830246,4,0,0,0,16,42.674564,0,0,0,221.59647,30.839645,0,4.1069841,0,9.1182299,23.862217,47.661102,3.185575,39.942207,0,130.50351,17.643185,78.297287,9.2402,23.862217,64.630417,0,26.158472,7.0012131,123.50229,26.761414,78.297287,65.580002,0.84840733,300.80505,402.13821,5.0279999,8.336792,-172.1886,-1046.6196,134.54689,-9.7829504,9.2505198,-6.34514,105.67311,8.5588837,-0.58176559,48.265816,0.0029051523,-6.9180384,-0.037265629,41.732761,37.844498,7.1500092,48.84758,8.6160955,-170.634,-1037.308,103.49633,-9.9711103,9.1468601,-6.2111802,0.94669938,6065.3838,4.2163754,8.1719398,-153.80972,-1020.3523,114.64501,-9.5078897,9.2487001,-6.3368802,547.78595,201.78389,346.00208,496.38455,51.401421,276.04037,473.67685,144.2182,197.63649,0.36836264,0.63163733,0.90616512,0.093834862,0.50392008,0.86471152,320.22284,1.1569611,0.056349136,3.9244711,1.4519701,0.9315899,294.89062
mol4105,Oc1cccc(c1)C=C(C#N)C1N=C2C=CC=CC2=N1,299.5,10,0.5,1,5,3.1685269,8.3425455,838,28,6,30,45.232548,1.5077517,10,4,0.125,6,32,5,5,0.15625,20,1,10.485006,8.6961527,6.0677085,4.7260675,0,260.276,20,0,0,16,0,0,0,3,1,0,0,22,13.949383,10.53517,9.7583513,6.8409014,0,0.49991596,5.4594316,104,1.5442942,1.4522369,-1.4522369,0.16326033,0.24776536,0,82.754143,0,0,21.514736,0,0,63.483059,49.019615,0,17.742489,11.365152,0,7.7675405,0.83974791,0.58892089,0.075430468,0.16025212,0.41107911,0.084821656,212.99931,149.37785,19.132692,40.647427,104.26888,21.514736,1.452,-1.454,1.452,-1.454,0.16322315,0.24759285,0.83974791,0.58892089,0.075430468,0.16025212,0.41107911,0.084821656,212.99931,149.37785,19.132692,40.647427,104.26888,21.514736,0.16322315,0.24759285,14.917356,6.8400002,3.6213019,9.3772812,4.1828837,2.1700788,1.9612041,38.929932,14.23207,7.5732851,4,0,0,1,13,29.107641,0,0,0,178.18359,21.857622,13.566921,2.8102739,25.385227,5.513495,0,51.214245,3.185575,36.756634,0,141.14548,17.643185,5.2434282,7.80898,0,90.01564,3.5531414,28.216324,0,141.14548,23.156679,0,68.739998,0.73703229,253.64673,353.14053,2.227,3.971669,-135.37502,-819.94794,160.32965,-9.3436403,9.2442799,-6.08465,52.52277,16.84705,-0.21866402,27.026926,0.02494882,-6.291563,-1.6929802,3.0902479,0.33543912,7.2265778,27.24559,3.8974311,-135.55641,-815.93695,116.89194,-9.1522703,9.27742,-6.0304999,0.57419527,3405.5449,3.6172311,4.6918254,-122.50748,-796.78796,137.00089,-9.2781897,9.2938805,-6.21138,494.90631,249.82622,245.08011,415.43195,79.474373,362.74765,356.34647,4.7461123,6.401195,0.50479496,0.49520504,0.83941531,0.16058467,0.73296231,0.7200281,277.7587,1.0386372,0.091524027,3.6016655,1.4497122,1.0896096,250.59375
mol4106,Oc1c2ccccc2ccc1c1ccc2ccccc2c1O,300,11,0.45454547,0.83333331,6,3.1491709,8.6298428,995,40,20,36,44.375771,1.2326603,14,3,0.07692308,22,39,0,3,0.07692308,17,0,11.822631,10.928204,7.1732812,6.7260675,0,286.32999,22,0,0,20,0,0,0,0,2,0,0,25,15.104083,13.104083,10.75402,9.5993195,0,0.47938794,5.643856,122,1.4741429,1.4118996,-1.4118996,0.15395045,0.25399664,8.8341589,68.101669,0,0,20.648346,0,0,4.4170794,147.05885,0,0,0,0,15.535081,0.8632499,0.63119441,0.058712635,0.13675013,0.36880556,0.078037493,228.41176,167.011,15.535081,36.183426,97.584175,20.648346,1.408,-1.4119999,1.408,-1.4119999,0.15411931,0.2542493,0.8632499,0.63119441,0.058712635,0.13675013,0.36880556,0.078037493,228.41176,167.011,15.535081,36.183426,97.584175,20.648346,0.15411931,0.2542493,15.5232,6.4814816,2.8106508,10.508903,4.2984443,1.8362663,2.0532696,46.139103,15.304898,8.7307806,2,0,0,2,18,0,0,0,0,202.95317,16.917038,27.133842,5.0711999,50.770454,0,0,0,0,0,0,228.38123,0,10.486856,9.0219603,0,50.770454,0,10.486856,16.663008,211.71822,0,0,40.459999,0.70712262,264.59518,404.9227,5.6859999,0.89204991,-147.12671,-1002.3322,5.4711099,-8.42031,8.42031,-0.31887001,82.544426,2.705435,1.656083,59.82085,0.0075471504,-2.8687201,-0.47283804,8.3090506,0.67518049,12.174377,58.164768,1.1879622,-147.33965,-998.05792,-6.9408898,-8.3351698,8.3351698,-0.38997,0.046522789,4041.6265,3.75703,0.80953878,-137.5238,-987.16388,2.4303601,-8.4437599,8.4437599,-0.3935,512.98212,282.40228,230.57982,447.63361,65.348495,397.62241,325.5787,51.822456,72.043701,0.550511,0.44948903,0.87261057,0.12738943,0.77511948,0.63467848,299.09595,1.0206138,0.096876658,3.8707032,1.2747809,1.204757,280.54688
mol4109,Fc1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O,300,12,0.5,1,6,3.2741508,8.4757586,961,31,12,32,53.946251,1.6858203,11,2,0.05882353,12,34,3,3,0.088235296,19,0,10.915177,8.7735023,6.3274522,4.809401,1,282.27399,21,0,0,16,0,1,0,2,2,0,0,23,14.819627,10.53517,10.147867,6.932653,0,0.48250595,5.523562,110,1.5601584,1.6778129,-1.6778129,0.1685009,0.15833007,0,49.353413,11.229385,8.6190128,0,25.899061,0,63.483059,61.274521,0,0,11.908636,31.009195,0,0.73811603,0.63809186,0.16332461,0.26188397,0.36190814,0.098559357,193.95938,167.67542,42.917831,68.816895,95.100868,25.899061,1.678,-1.678,1.678,-1.678,0.16865316,0.15852205,0.73811603,0.63809186,0.16332461,0.26188397,0.36190814,0.098559357,193.95938,167.67542,42.917831,68.816895,95.100868,25.899061,0.16865316,0.15852205,15.879017,7.0507812,3.6734693,10.748291,4.6703053,2.3928416,2.3903713,39.855724,16.464277,7.7264576,2,0,0,1,14,27.133842,0,0,9.4210396,183.4315,32.598614,0,2.5583999,20.89002,10.517568,47.724434,0,3.185575,3.185575,0,167.90968,17.643185,17.716862,7.7094698,47.724434,14.960114,20.89002,6.37115,11.877766,158.78867,28.160751,0,49.41,0.78270167,262.77628,360.64059,2.944,1.0731239,-162.01715,-967.521,17.942329,-8.8878498,8.8878498,-1.1402,65.486221,18.582207,-0.28527254,36.727577,0.0082347319,-6.2293663,0.26989469,3.4261961,0.26571897,6.4721093,37.012852,1.3294954,-162.04019,-963.95386,-20.58226,-9.2944098,9.2944098,-1.0897,0.5916937,4618.022,4.0447583,1.434908,-148.07858,-942.59821,-13.52764,-8.9822598,8.9822598,-1.16492,497.41803,249.3804,248.03763,378.77872,118.63931,418.46033,416.20715,1.3427746,2.2531757,0.50134975,0.49865025,0.76148975,0.23851027,0.84126484,0.83673513,282.28452,1.0915072,0.034492616,4.0670977,1.3174398,0.75534904,258.60938
mol4112,[S+2]([O-])([O-])(O)c1c[nH0]ccc1C,300,5,0.40000001,0.66666669,3,2.1783533,6.6324434,144,14,6,18,35.142502,1.9523612,7,3,0.16666667,6,18,0,3,0.16666667,12,0,6.6677194,3.7320509,4.3371763,1.6606836,0,173.192,11,0,0,6,0,0,0,1,3,0,1,11,8.4831276,4.276021,5.0158553,2.2271802,0,0.68403846,4.4594316,54,2.5824029,1.0484768,-1.0484768,0.30327719,0.2834776,29.542074,25.328871,28.258699,0,0,0,4.1846013,31.002581,0,0,0,32.016521,15.891458,0,0.68661368,0.47472194,0.28821197,0.31338632,0.52527809,0.02517435,114.13223,78.910561,47.907982,52.092583,87.314247,4.1846013,1.048,-1.0470001,1.048,-1.0470001,0.30343512,0.28366762,0.68661368,0.47472194,0.28821197,0.31338632,0.52527809,0.02517435,114.13223,78.910561,47.907982,52.092583,87.314247,4.1846013,0.30343512,0.28366762,9.090909,3.1640625,2.2145329,8.2705917,2.8488843,1.9756042,2.1419964,21.633551,15.448449,4.1302705,4,0,0,1,6,37.6991,0,0,0,92.209099,11.512783,16.008261,0.07102,22.930752,64.957214,8.583149,0,3.185575,1.5507339,0,52.071899,0,33.326015,3.8378601,48.171688,39.716282,1.5507339,3.185575,0,52.071899,0,41.909164,67.260002,0.90590322,166.22481,191.18158,-0.134,3.8880446,-96.571411,-447.75488,-94.128166,-10.74026,10.74026,-1.12186,19.379099,4.6368394,-1.8454896,15.850551,0.0061296467,-5.8257565,0.0060217781,1.4616117,1.7545793,-2.5820549,17.696041,5.3146772,-98.083076,-440.27988,57.229172,-10.80865,10.80865,-1.87102,1.3520281,841.72076,2.2045507,3.9243674,-88.805962,-428.69824,-95.176292,-10.64375,10.64375,-0.95512003,318.03748,187.40096,130.63652,218.96904,99.068451,196.39621,136.77644,56.764435,59.619766,0.58924174,0.41075826,0.6885007,0.3114993,0.61752534,0.4300639,168.18517,1.2181875,0.11543012,1.8933445,1.555413,0.643264,142.17188
mol4113,O=C1C2CC=3CC=CCC=3CC2C(=O)C2CC=3CC=CCC=3CC12,300.79999,11,0.45454547,0.83333331,6,3.166868,8.8909397,1206,47,0,48,57.931606,1.2069085,24,0,0,0,52,6,0,0,46,0,14.092153,13.275657,9.490696,9.0824471,0,320.43201,24,0,0,22,0,0,0,0,2,0,0,28,16.258783,14.258784,11.720346,10.565646,0,0.46012789,5.8073549,140,1.3840265,1.3272688,-1.3272688,0.10654082,0.22358505,85.307716,17.061544,16.917038,0,0,0,0,69.610504,57.853775,0,0,0,27.133842,0,0.90092957,0.56446481,0.099070407,0.099070407,0.43553519,0,246.75058,154.59813,27.133842,27.133842,119.2863,0,1.326,-1.33,1.326,-1.33,0.10633484,0.22330827,0.90092957,0.56446481,0.099070407,0.099070407,0.43553519,0,246.75058,154.59813,27.133842,27.133842,119.2863,0,0.10633484,0.22330827,16.193878,6.3106575,2.6441207,13.012424,5.019474,2.0877454,2.7214804,56.32703,28.152967,9.3965588,2,0,0,0,20,27.133842,0,0,0,207.37025,16.917038,0,4.4837999,0,11.375222,47.724434,0,17.643185,12.7423,0,70.572739,150.94725,0,9.3241997,47.724434,0,17.643185,12.7423,0,221.51997,11.375222,0,34.139999,0.69567114,273.88443,460.6084,0.63200003,0.017029386,-164.27504,-1287.5476,-50.822369,-9.0761499,9.0761499,0.52083999,20.728668,7.1781788,-2.1283536,41.842766,0.0001068329,-8.7277908,-0.20491187,4.9689112,0.17244139,-33.056385,43.971123,0.051778372,-164.62872,-1271.1895,-35.04483,-9.5765896,9.5765896,0.39087999,0.0028604956,5339.166,4.0819602,0.012041595,-154.54564,-1265.9905,-46.037331,-9.1532698,9.1532698,0.45561001,560.5047,393.06616,167.43854,512.04462,48.460098,521.20575,222.69325,225.62761,298.51245,0.70127183,0.29872817,0.91354203,0.086457968,0.92988646,0.39730847,339.96075,0.94824284,0.025710443,4.133594,1.5934007,0.66280013,337.92188
mol4115,s1cc[nH0]c1NN=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O,301,12,0.5,1,6,3.3312223,9.12537,1592,44,11,38,72.137032,1.898343,12,5,0.12195122,11,41,5,6,0.14634146,25,0,14.241411,8.9641018,8.382678,3.6606836,0,368.37698,26,0,0,16,0,0,0,6,3,0,1,29,18.258783,10.438793,12.575387,5.1498299,0,0.42228913,5.8579812,142,1.480917,2.5251324,-2.5251324,0.11626232,0.14191067,54.989304,56.125549,6.6995511,43.698196,10.324173,25.899061,0,12.254904,50.995678,0,22.717434,3.8753545,32.816418,7.7675405,0.75413895,0.39744657,0.13547929,0.24586107,0.60255343,0.11038178,247.48062,130.42732,44.459312,80.682549,197.73584,36.223236,2.527,-2.5250001,2.527,-2.5250001,0.11634349,0.14178218,0.75413895,0.39744657,0.13547929,0.24586107,0.60255343,0.11038178,247.48062,130.42732,44.459312,80.682549,197.73584,36.223236,0.11634349,0.14178218,19.322235,8.1632652,3.6800001,13.92415,5.7993178,2.5877187,3.1057911,48.067516,21.934484,9.4355717,6,0,0,3,10,51.658497,0,0,18.842079,159.3952,67.622856,13.566921,1.3425,21.012543,50.704819,47.724434,25.385227,3.185575,69.408775,0,108.84653,0,34.535183,9.8150196,47.724434,50.111546,46.39777,6.37115,26.389151,103.6031,16.031063,64.174873,119.28,0.85640872,328.16315,430.14157,1.393,4.7075305,-199.73627,-1407.5322,91.177879,-8.7192202,8.7192202,-0.93673003,85.156143,29.504541,2.4638741,40.405796,0.056979597,-8.9924955,0.44854024,3.7766402,1.0984133,10.963642,37.941921,4.2192178,-201.63774,-1404.345,39.617119,-8.9315701,8.9315701,-1.00878,0.38179165,5626.2476,3.9080775,5.4362545,-178.52931,-1365.1687,56.149109,-8.7880201,8.7880201,-1.27066,588.27722,383.26675,205.01047,454.3382,133.93903,968.51514,517.65143,178.2563,450.86371,0.65150708,0.34849295,0.77231991,0.22768012,1.6463584,0.87994468,345.05661,1.191255,0.19819175,3.3474948,2.1441975,1.4902623,309.23438
mol4117,O=C(Nc1ccccc1NC(=O)c1ccccc1)c1ccccc1,301.5,13,0.46153846,0.85714287,7,3.4422729,8.8744593,1436,34,18,40,58.43856,1.4609641,16,6,0.14285715,18,42,2,6,0.14285715,22,0,12.899401,11.082904,7.5569658,6.1487174,0,316.35999,24,0,0,20,0,0,0,2,2,0,0,26,16.777811,13.363597,11.737184,8.9494896,0,0.43739632,5.7004399,120,1.5059854,1.9325526,-1.9325526,0.132658,0.16580252,4.4170794,73.11451,0,17.238026,0,25.899061,0,73.529427,98.03923,0,0,0,27.133842,0.27378201,0.83323157,0.62249154,0.085743956,0.16676843,0.37750846,0.081024468,266.33826,198.97627,27.407623,53.306686,120.66867,25.899061,1.936,-1.9299999,1.936,-1.9299999,0.1322314,0.1658031,0.83323157,0.62249154,0.085743956,0.16676843,0.37750846,0.081024468,266.33826,198.97627,27.407623,53.306686,120.66867,25.899061,0.1322314,0.1658031,18.781065,9.6297579,5.4970255,12.53642,6.304039,3.5483515,3.2929199,49.672688,20.727312,9.4973469,2,0,0,2,16,27.133842,0,0,11.365152,225.73601,39.298164,0,4.1911998,0,46.53907,0,0,54.095581,0,0,247.00458,0,5.513495,9.5232401,47.724434,0,0,6.37115,41.534996,247.00458,10.517568,0,58.200001,0.71476346,319.64496,442.60794,3.8099999,5.7230592,-166.25987,-1158.4923,22.746111,-8.5328197,8.5328197,-0.42425001,82.857521,7.5771604,-1.1349097,57.111645,0.13740072,-5.3710527,2.2525773,5.4341311,1.0574304,10.344604,58.246555,4.9197245,-166.51514,-1155.8408,17.905649,-8.7642097,8.7642097,-0.39963999,0.67306805,4976.3086,3.9660928,5.5768356,-152.92087,-1135.7777,12.88238,-8.4900599,8.4900599,-0.54966003,571.30939,303.53522,267.7742,510.54596,60.763458,587.64417,516.8042,35.761013,70.839966,0.53129739,0.46870258,0.89364177,0.10635823,1.0285918,0.90459597,342.74823,1.0065643,0.025566565,3.2713125,2.7705259,0.52306807,314.29688
mol4119,O=C(NN=Cc1ccc(OCCCC)cc1)C(=O)NN=Cc1ccc(OCCCC)cc1,302,25,0.47999999,0.92307693,13,4.3200879,9.6356955,4260,40,12,62,95.914352,1.5470057,30,17,0.26984128,12,63,4,19,0.30158731,47,0,18.543564,15.016144,10.741756,7.8842983,1,438.52798,32,0,0,24,0,0,0,4,4,0,0,33,23.020451,16.777811,15.617723,9.8300295,0,0.3448742,6.044394,146,1.4564013,2.678638,-2.678638,0.12344206,0.12868211,59.715405,140.02686,0,17.238026,0,0,25.899061,70.839325,103.91759,0,18.842079,7.7507091,27.133842,5.0075121,0.86189085,0.49014601,0.083741687,0.13810918,0.50985396,0.054367486,410.57928,233.49106,39.892063,65.791122,242.87935,25.899061,2.6719999,-2.6800001,2.6719999,-2.6800001,0.12387724,0.12873134,0.86189085,0.49014601,0.083741687,0.13810918,0.50985396,0.054367486,410.57928,233.49106,39.892063,65.791122,242.87935,25.899061,0.12387724,0.12873134,28.23875,17.4375,12.334594,21.413067,13.096611,9.2015791,8.7637062,69.851791,39.864208,12.567848,4,0,0,2,20,45.975922,0,0,18.842079,337.65189,47.823612,0,3.6447999,57.776234,10.517568,82.153145,41.852516,6.37115,33.326015,0,141.14548,75.473625,77.138885,12.51634,47.724434,55.32579,35.776459,16.858006,0,216.61909,52.370083,101.08074,101.38,0.71827626,476.37042,610.52832,6.2259998,0.62846959,-242.52861,-1731.4739,-39.829609,-8.6813297,8.6813297,-0.60438001,76.631767,19.94541,5.4590425,63.265961,0.012830785,-6.080369,1.8067353,3.8221674,1.188097,-12.221338,57.806919,0.9663074,-243.21289,-1722.1344,-26.5737,-8.60394,8.60394,-0.57454002,0.029254626,27717.955,7.9502711,0.78562778,-222.32329,-1699.5414,-40.91835,-8.6973495,8.6973495,-0.70583999,868.70459,577.35266,291.35199,759.53186,109.17273,1542.6863,780.8233,286.00067,761.86298,0.66461331,0.33538669,0.874327,0.12567301,1.7758467,0.89883637,509.31326,1.000456,0.0037774164,9.0214558,1.4873956,0.55446488,438.32812
mol4122,Oc1[nH0]c(N)[nH0]c(CC)c1C,303.20001,5,0.40000001,0.66666669,3,2.2090006,6.6298118,146,15,6,22,35.647377,1.6203352,11,5,0.22727273,6,22,0,5,0.22727273,16,0,6.6260977,4.7071066,3.4673693,2.0606601,0,153.185,11,0,0,7,0,0,0,3,1,0,0,11,8.4307213,5.0165076,5.1470656,2.3593719,0,0.68403846,4.4594316,52,2.5561187,1.1368994,-1.1368994,0.19256286,0.30256498,36.331627,6.6995511,17.238026,12.949531,26.005747,0,0,27.44899,18.747677,0,5.6825762,5.6825762,6.6511192,7.7675405,0.73069131,0.42043453,0.11741035,0.26930869,0.57956547,0.15189832,125.09798,71.980484,20.101236,46.106983,99.22448,26.005747,1.137,-1.137,1.137,-1.137,0.19261214,0.30255058,0.73069131,0.42043453,0.11741035,0.26930869,0.57956547,0.15189832,125.09798,71.980484,20.101236,46.106983,99.22448,26.005747,0.19261214,0.30255058,9.090909,3.5999999,1.9753087,7.0007567,2.6916122,1.4381282,1.7130293,23.756723,14.005277,4.2066941,3,0,0,2,4,11.365152,0,0,17.742489,76.833931,35.330658,13.566921,0.63519001,58.282413,33.57106,0,0,5.9423227,18.868406,0,0,0,73.365723,4.2224202,0,58.956287,0,10.756924,1.8990928,51.765594,0,66.652031,72.029999,0.73931015,171.20496,207.19991,0.34999999,2.1691475,-86.244415,-430.41986,-10.29049,-8.9537697,8.9537697,0.035519999,21.985346,9.7497711,-5.3343282,12.954164,0.0083295517,-3.0591087,0.28413627,1.3991354,0.7811504,-2.4101906,18.288492,2.4987543,-86.540405,-429.60641,-37.48772,-9.3507996,9.3507996,-0.2694,0.56675148,829.80988,2.3274543,2.4519324,-77.196609,-417.81842,-36.734821,-8.9103203,8.9103203,-0.1902,343.76877,241.26456,102.50422,265.37183,78.396935,274.31781,116.54729,138.76033,157.77051,0.70182222,0.29817781,0.77194864,0.22805136,0.79797184,0.33902815,180.73355,1.0199584,0.10254597,2.068372,1.737108,0.66235059,150.1875
mol4123,O=C1N=C2N(N=C(N)C2=NN=C2=CC=CC=C2OC)C(=C1)c1ccccc1,304,13,0.46153846,0.85714287,7,3.473964,9.2218294,1863,44,6,42,69.653572,1.6584184,15,5,0.11111111,6,45,9,7,0.15555556,30,0,14.403418,10.773502,8.1358032,5.0653839,0,359.36899,27,0,0,19,0,0,0,6,2,0,0,30,18.802753,12.68987,13.169035,7.2828231,0,0.41024774,5.9068904,144,1.4049375,2.2128501,-2.2128501,0.12391731,0.17190592,39.461102,62.14957,8.458519,46.318703,0,12.949531,0,31.209358,85.784325,28.263119,5.6825762,0,13.566921,9.1548758,0.89600152,0.50630289,0.066244572,0.10399846,0.49369714,0.037753887,307.32727,173.66118,22.721796,35.671326,169.33742,12.949531,2.2119999,-2.2130001,2.2119999,-2.2130001,0.1238698,0.17171261,0.89600152,0.50630289,0.066244572,0.10399846,0.49369714,0.037753887,307.32727,173.66118,22.721796,35.671326,169.33742,12.949531,0.1238698,0.17171261,20.280001,9.212018,4.4518433,13.463495,6.0102477,2.86708,2.9969976,51.645893,23.232105,9.8684454,5,0,0,1,12,47.512615,0,0,17.742489,195.95192,66.391586,0,1.7292,32.897186,17.204689,34.862103,0,3.185575,107.40185,0,179.18858,0,0,10.39944,34.862103,69.776344,0,8.4290028,35.653934,176.43184,14.202898,35.383869,105,0.77333045,342.9986,464.70303,4.8940001,7.858604,-195.77155,-1409.905,178.37257,-8.69804,8.5877399,-5.84302,109.85601,39.201118,0.82706642,50.748371,0.032897636,-7.0447674,0.14428222,4.9641709,0.71981758,14.76517,49.921307,6.8521318,-196.16533,-1407.3724,110.72775,-8.8947201,8.4790802,-5.7653899,0.54572165,6684.4565,4.3128343,5.4222965,-175.07884,-1372.6985,130.61618,-8.7473803,8.6380396,-5.8415399,603.01025,369.83557,233.17471,525.4339,77.576393,818.07623,516.01562,136.66084,302.06061,0.61331552,0.38668448,0.87135148,0.12864853,1.3566539,0.85573274,363.14047,1.0907012,0.027375741,4.430932,1.8975405,0.73312497,329.48438
mol4124,Fc1ccc(cc1)C1=C(C#N)C(=O)N(N)C(N)=C1C#N,304,9,0.44444445,0.80000001,5,2.8775117,8.3911705,735,36,6,28,50.890579,1.8175207,8,5,0.1724138,6,29,3,5,0.1724138,18,2,10.091955,6.809401,5.4057746,3.5713673,1,269.23898,20,0,0,13,0,1,0,5,1,0,0,21,14.861443,8.2840929,9.5064373,5.1161566,0,0.48464775,5.3923173,102,2.2155836,1.7764528,-1.7764528,0.16028248,0.16098829,2.2085397,19.270084,97.49501,0,0,12.949531,0,26.718348,24.509808,0,35.484978,22.298218,20.21804,0,0.78761154,0.49484253,0.16280238,0.21238846,0.50515747,0.049586076,205.68677,129.2294,42.516258,55.46579,131.92317,12.949531,1.774,-1.777,1.774,-1.777,0.16065389,0.16094542,0.78761154,0.49484253,0.16280238,0.21238846,0.50515747,0.049586076,205.68677,129.2294,42.516258,55.46579,131.92317,12.949531,0.16065389,0.16094542,16.371881,6.8400002,3.1224489,10.256544,4.1677113,1.8640479,2.1373158,35.073345,11.566656,6.9344902,4,0,0,2,12,49.051899,0,0,17.742489,133.59663,24.140093,21.480953,0.78396797,65.671852,8.2605753,23.862217,95.322205,3.185575,8.69907,0,82.879333,0,14.960114,6.7439799,23.862217,80.08062,0,45.088139,77.978447,70.572739,5.2587838,0,119.93,0.82353425,261.15256,326.93115,0.252,6.7098942,-156.61192,-920.64996,68.323334,-9.0930996,9.0930996,-1.01183,57.89521,9.1356192,-0.42473325,36.532558,0.0037394552,-6.6238389,-0.048622862,4.3947539,1.0257356,7.8771601,36.957291,6.0818887,-156.50404,-917.09595,54.779251,-9.2745895,9.2745895,-1.24897,0.49322158,2899.6709,3.281749,6.3623629,-138.9778,-890.8241,66.956039,-9.2074499,9.2074499,-1.4642,458.01355,239.8492,218.16435,361.87103,96.14254,425.49249,387.67807,21.684847,37.814426,0.5236727,0.4763273,0.790088,0.20991199,0.92899537,0.84643358,264.74365,1.1295507,0.10584352,2.9377439,1.5607582,0.95575392,238.35938
mol4126,BrC1=CN=C(=O)N=C1O,304,5,0.40000001,0.66666669,3,2.0374763,6.0213828,84,10,0,11,24.053747,2.1867044,2,1,0.090909094,0,11,4,1,0.090909094,7,0,5.7912002,2.0773504,2.8774059,0.53867513,1,189.976,9,0,1,4,0,0,0,2,2,0,0,9,6.8533711,2.4391575,4.1983771,0.74158162,0,0.7642045,4.1699252,42,2.4235718,0.89206588,-0.89206588,0.27886406,0.38438886,0,23.26351,0,12.949531,27.764715,0,0,43.624847,0,5.6825762,5.6825762,13.566921,0,7.7675405,0.65004706,0.54400039,0.15206075,0.34995297,0.45599961,0.1978922,91.203041,76.324463,21.334461,49.099174,63.977757,27.764715,0.89200002,-0.89200002,0.89200002,-0.89200002,0.27914798,0.38452914,0.65004706,0.54400039,0.15206075,0.34995297,0.45599961,0.1978922,91.203041,76.324463,21.334461,49.099174,63.977757,27.764715,0.27914798,0.38452914,7.1111112,2.7222223,1.704142,6.0847607,2.2784901,1.3961293,1.5404519,15.227586,7.0744138,3.3370848,4,0,0,2,3,11.365152,0,0,0,66.176559,30.390074,27.133842,0.97930002,0,8.4193354,23.862217,25.385227,0,36.626163,0,17.214357,0,45.954094,3.5195301,23.862217,33.57106,25.385227,3.0551045,0,17.214357,8.4193354,45.954094,62.02,1.2469032,140.30222,152.35826,1.605,6.8998799,-84.334991,-304.25168,19.69796,-10.60935,10.38442,-6.93116,178.22684,98.860085,-1.8280785,13.223626,3.2690457e-06,-3.763134,-8.6560335,74.023117,127.9464,0.7760396,15.051704,6.6820412,-84.310684,-304.98737,-13.9383,-10.73926,10.51117,-6.9205098,0.71181566,918.13843,2.1983898,6.460855,-76.666245,-294.71078,-3.8371601,-10.53052,10.10526,-6.7940602,285.54962,107.49332,178.0563,177.50752,108.0421,95.884041,158.82623,70.562996,62.942188,0.37644356,0.62355644,0.6216346,0.3783654,0.33578765,0.55621237,138.59718,1.6256804,3.3535439e-08,1.6615127,1.2705275,0.00030426757,116.85938
mol4127,OC1=NN=C2=Nc3ccccc3N=C21,304.5,7,0.42857143,0.75,4,2.5263374,7.3219037,274,21,0,19,32.571659,1.7142978,5,1,0.047619049,0,21,6,1,0.047619049,15,0,7.0454693,4.809401,4.092598,2.3273504,0,185.166,14,0,0,9,0,0,0,4,1,0,0,16,9.5436058,5.7151785,6.8433366,3.3164966,0,0.64206427,5,78,1.7452892,1.2667708,-1.2667708,0.17926201,0.27165532,0,30.460646,0,11.190562,29.973255,0,0,24.509808,24.509808,18.842079,0,5.6825762,5.6825762,7.7675405,0.69041544,0.54844922,0.12062055,0.30958456,0.45155075,0.18896401,109.5129,86.994385,19.132692,49.105946,71.624466,29.973255,1.152,-1.151,1.152,-1.151,0.19444445,0.29626411,0.76847756,0.54844922,0.084795192,0.23152241,0.45155075,0.14672722,121.89503,86.994385,13.450116,36.72382,71.624466,23.273705,0.19444445,0.29626411,9.2421875,3.5387523,1.546875,5.9004626,2.1714573,0.92056239,0.91518587,24.375965,9.4260349,4.772768,5,0,0,1,5,30.207232,0,0,0,69.933533,37.539196,13.566921,0.82358998,0,12.656016,0,29.367195,0,66.897072,0,70.572739,0,0,5.3891802,0,66.897072,29.367195,0,0,70.572739,12.656016,0,69.669998,0.8309595,158.61885,222.83397,0.95700002,5.3527732,-102.55433,-515.4411,121.37859,-9.9691801,8.8715801,-5.6362801,38.288044,11.330208,4.8807082,19.581783,0.15120892,-5.297019,0.5624314,1.601626,0.47596499,5.0607886,14.701075,5.3162365,-102.74744,-516.48535,67.449013,-9.7597599,8.8661499,-5.6268101,0.7517367,1251.4874,2.5997562,5.2859869,-90.303383,-497.29395,91.219566,-9.9914103,8.6815996,-5.55654,350.88538,171.85449,179.03088,242.29413,108.59125,217.9115,226.83214,7.1763973,8.9206409,0.48977387,0.51022613,0.69052219,0.30947784,0.62103325,0.64645648,180.95351,1.1254153,0.019071655,2.5384011,1.3986342,0.35055363,164.53125
mol4128,[I-].[I-].[N+]1CCCc2cc3CCC[N+]c3cc12,305,7,1,0,0,2.5695729,7.3165565,279,21,6,34,50.895538,1.4969275,18,0,0,6,34,0,0,0,28,0,13.622968,7.3973413,5.7556543,4.3618073,0,444.09799,16,0,0,12,0,0,2,2,0,0,0,16,9.3804693,7.9662552,6.932653,5.1161566,0,0.54356444,5,76,2.9802322e-08,2.7106082,-2.7106082,0.13006307,0.36892089,55.942795,64.231873,13.399102,0,0,0,34.476051,29.65753,0,0,0,0,0,116.17611,0.52003789,0.46461079,0.37012497,0.47996208,0.53538924,0.10983711,163.23129,145.83363,116.17611,150.65216,168.04982,34.476051,2.714,-2.71,2.714,-2.71,0.13006632,0.36900368,0.52003789,0.46461079,0.37012497,0.47996208,0.53538924,0.10983711,163.23129,145.83363,116.17611,150.65216,168.04982,34.476051,0.13006632,0.36900368,14.0625,6.0743804,2.8311112,18.077118,7.9407516,3.7475967,8.9716196,46.022274,19.677727,8.9968262,0,2,2,0,10,0,116.17611,11.365152,11.365152,139.86707,13.399102,0,-6.0232601,175.76367,0,0,36.879158,6.37115,37.736813,0,35.286369,37.736813,5.513495,5.5988798,139.74216,36.0215,0,6.37115,5.513495,110.75999,36.879158,0,33.220001,1.1962062,313.88345,371.25537,5.0240002,6.7707763,-125.29411,-722.88739,131.83659,-4.1385498,4.1385498,-2.2097199,61.913795,4.2054205,34.304089,63.49646,0.065315276,-295.37772,0.75500095,2.2929914,67.763458,-8.9013948,29.192371,9.4648371,-124.96697,-718.28357,148.49918,-3.8701701,3.8701701,-2.48682,19.572994,13274.477,5.4672546,48.619644,-112.72417,-708.84717,-8.8210602,-4.4590201,4.4590201,-3.06178,603.96686,351.15918,252.80766,304.76553,299.20129,953.04602,685.10876,98.351517,267.93726,0.58142132,0.41857871,0.50460643,0.4953936,1.5779774,1.1343483,344.09012,1.6577586,0.040149927,3.6754255,1.4473985,0.73646146,267.89062
mol4129,S=C1NC(=O)C(=NNc2ccc(C)cc2)C(=O)N1,305,11,0.45454547,0.83333331,6,3.1710756,8.0134706,660,25,6,28,53.332909,1.9047468,10,3,0.10344828,6,29,4,4,0.13793103,19,0,10.297856,6.309401,5.5392017,2.8213673,0,262.293,18,0,0,11,0,0,0,4,2,0,1,19,13.120955,7.2925286,8.5585508,3.8770101,0,0.52150291,5.2479277,90,1.7611339,1.8187073,-1.8187073,0.154853,0.17408745,19.495708,30.228168,31.384512,25.857038,6.6995511,25.899061,0,43.257484,26.718348,0,13.296394,0,27.133842,0.27378201,0.76020896,0.44228792,0.10952365,0.23979102,0.55771208,0.13026737,190.23766,110.67985,27.407623,60.006237,139.56404,32.598614,1.818,-1.818,1.818,-1.818,0.15511551,0.17436744,0.76020896,0.44228792,0.10952365,0.23979102,0.55771208,0.13026737,190.23766,110.67985,27.407623,60.006237,139.56404,32.598614,0.15511551,0.17436744,14.409972,6.43787,3.9958377,11.064463,4.8599648,2.9786816,2.9873834,34.931931,15.96807,6.8728981,4,0,0,3,6,67.939392,0,0,20.786192,94.850967,52.46479,0,0.065820001,36.0215,31.447065,47.724434,0,3.185575,16.663008,0,70.572739,0,81.274788,7.1121101,47.724434,16.663008,36.0215,3.185575,20.644976,70.572739,13.558836,78.518044,114.68,0.84194535,250.2439,311.5321,0.34400001,5.9543028,-139.08618,-796.18298,19.3986,-9.1797504,9.1797504,-1.45992,49.658417,12.056833,-1.0303907,30.047569,0.012388465,-5.9382291,0.42167804,1.8237424,1.3516024,5.2962065,31.077959,4.3724346,-140.85005,-797.01282,5.8750701,-9.2346802,9.2346802,-1.40666,0.61616367,3912.8809,3.8623798,7.4441714,-124.80939,-773.47766,9.8715401,-9.1537104,9.1537104,-1.76285,474.00235,309.58224,164.4201,367.65637,106.346,562.82056,298.91574,145.16216,263.90482,0.65312386,0.34687611,0.77564245,0.22435753,1.1873792,0.63062078,262.66019,1.1345466,0.0039408254,3.835942,1.3928268,0.24080507,231.1875
mol4130,FC=1C=CC=C(=NN=C2C3=NC(=O)C=C(N3N=C2N)C(F)(F)F)C=1,305.5,11,0.45454547,0.83333331,6,3.318882,8.8772535,1340,38,0,31,62.31311,2.0101004,7,3,0.090909094,0,33,9,5,0.15151516,24,0,11.620275,6.8867512,6.3626933,3.1487174,0,339.23199,24,0,0,13,0,4,0,6,1,0,0,26,17.482763,8.0769854,11.253038,4.4048314,0,0.43739632,5.7004399,130,1.6429521,2.2527781,-2.2527781,0.19287667,0.16885912,24.509808,21.326929,9.0208454,53.018253,0,12.949531,9.0455017,31.209358,12.254904,28.263119,41.408482,11.908636,13.566921,6.6511192,0.80328923,0.52797127,0.11676763,0.19671078,0.4720287,0.079943158,221.0117,145.26254,32.126675,54.121708,129.87086,21.995033,2.2520001,-2.2520001,2.2520001,-2.2520001,0.19316164,0.1687389,0.80328923,0.52797127,0.11676763,0.19671078,0.4720287,0.079943158,221.0117,145.26254,32.126675,54.121708,129.87086,21.995033,0.19316164,0.1687389,18.781065,7.3188691,4.2332363,12.767933,4.8843131,2.7875612,2.5984409,37.177551,17.382448,7.2432203,5,0,0,1,11,47.512615,0,0,17.742489,144.74336,55.42931,0,1.4574,32.897186,24.964205,23.862217,0,0,78.652321,0,88.215919,0,59.840454,7.78124,23.862217,129.61679,7.7595162,11.877766,32.897186,88.215919,14.202898,0,95.769997,0.96472281,275.13342,351.63675,4.0657601,4.7725115,-228.00818,-1298.6038,-11.70306,-9.2756996,9.1638098,-6.4180398,67.643578,34.105076,-1.1026325,30.438032,9.9270983e-05,-7.8671637,-0.059343055,3.0127084,0.53484321,0.14700884,31.540665,4.1479897,-227.23706,-1300.2478,-68.289948,-9.6362896,9.2994699,-6.4526501,0.28183645,6002.7227,4.2065468,2.251591,-202.62077,-1250.213,-58.845539,-9.16047,9.1289501,-6.3274498,508.69806,233.74448,274.95358,401.89731,106.80076,526.39258,619.1955,41.209122,92.802948,0.45949548,0.54050452,0.7900508,0.20994921,1.0347838,1.2172161,288.28104,1.305366,0.0051375371,3.8801723,1.7131881,0.27811763,259.875
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mol4147,O=C(OCC)C(C#N)=Cc1ccc(N(C)C)cc1,311,11,0.45454547,0.83333331,6,3.224262,8.0181131,681,24,6,34,51.670769,1.5197284,16,9,0.2647059,6,34,2,10,0.29411766,25,1,10.804782,9.0938578,5.6443887,3.6058242,0,244.29399,18,0,0,14,0,0,0,2,2,0,0,18,13.543606,10.259149,8.5789175,4.8981781,0,0.50325835,5.1699252,82,2.3514152,1.3453929,-1.3453929,0.22608602,0.23129842,45.088024,44.808994,22.508045,0,0,0,14.708499,104.19831,24.509808,0,17.742489,0,13.566921,2.503756,0.89373112,0.56112474,0.055485994,0.1062689,0.43887526,0.050782908,258.85568,162.52129,16.070677,30.779177,127.11356,14.708499,1.341,-1.344,1.341,-1.344,0.22669649,0.23139881,0.89373112,0.56112474,0.055485994,0.1062689,0.43887526,0.050782908,258.85568,162.52129,16.070677,30.779177,127.11356,14.708499,0.22669649,0.23139881,16.055555,8.2268429,5.2674899,11.507396,5.7699037,3.6353006,3.6886981,39.112686,23.005312,7.1575785,2,0,0,0,12,31.30941,0,0,0,223.0249,23.911806,0,2.2226839,3.1243138,7.7454643,34.862103,68.587364,3.185575,68.97995,0,70.572739,17.643185,36.082764,7.0991998,34.862103,31.059357,3.1243138,22.972897,2.7567475,70.572739,46.314907,99.120392,53.330002,0.6996907,289.63486,349.14569,2.1530001,6.4972987,-132.95311,-797.77161,-7.85568,-8.3904696,8.3904696,-0.72141999,54.740044,12.173916,-1.1431239,34.417202,0.02276318,-2.8333564,1.1846462,2.7080202,0.24058148,4.2334933,35.560326,6.1218638,-133.27516,-793.38116,-3.86113,-8.6227198,8.6227198,-0.74401999,0.58680493,3618.9548,3.8488872,5.2933731,-122.09382,-780.49628,-5.3594499,-8.6090002,8.6090002,-0.93243003,520.66125,317.48187,203.1794,480.23288,40.428394,425.74319,273.07312,114.30249,152.6701,0.60976666,0.39023334,0.92235184,0.07764817,0.81769705,0.52447361,292.04156,0.95713598,0.044155605,4.12321,1.438997,0.86641979,255.23438
mol4148,Clc1ccc(cc1)C=NNc1ccccc1,311,11,0.45454547,0.83333331,6,3.2172325,7.6378632,526,18,12,27,40.2225,1.4897221,11,3,0.10714286,12,28,1,4,0.14285715,15,0,9.3546095,7.2735028,5.3194785,4.0207257,0,230.698,16,0,0,13,1,0,0,2,0,0,0,17,11.217332,8.8031187,7.8433366,5.857738,0,0.56510133,5.0874629,76,1.5451483,0.93013692,-0.93013692,0.16646524,0.21850926,27.965214,42.653858,0,8.6190128,0,0,0,51.228157,90.856468,0,3.8753545,9.4210396,0,0,0.95984536,0.66226923,0.040154614,0.040154614,0.33773077,0,225.19806,155.38101,9.4210396,9.4210396,79.238083,0,0.92900002,-0.93099999,0.92900002,-0.93099999,0.16684607,0.21804512,0.95984536,0.66226923,0.040154614,0.040154614,0.33773077,0,225.19806,155.38101,9.4210396,9.4210396,79.238083,0,0.16684607,0.21804512,12.456747,6.6666665,4.4236112,9.3357086,4.8913193,3.1940265,2.8539958,34.594723,13.105277,6.7621918,1,0,0,1,13,9.4210396,0,0,9.4210396,198.88618,6.6995511,0,3.8123,0,17.888229,17.214357,0,3.185575,16.663008,0,162.28926,0,41.905392,6.9450698,0,16.663008,0,3.185575,24.145582,158.78867,0,56.363003,24.389999,0.74621892,234.61909,309.15591,4.5229998,2.3538849,-112.80901,-607.59857,87.183121,-8.3569603,8.3569603,-0.43731001,46.913406,6.1107616,0.38071817,34.373421,0.00020917818,-2.049964,0.21524321,2.4386711,0.14329544,3.7750988,33.992702,2.3756881,-112.07742,-605.08563,78.37236,-8.60567,8.60567,-0.68554002,0.42798102,3846.26,4.0831695,1.9763947,-101.85542,-590.99255,83.36869,-8.5080004,8.5080004,-0.60566998,466.9549,219.58525,247.36966,462.98868,3.9662242,203.99469,230.30115,27.784409,26.306456,0.47024935,0.52975065,0.99150622,0.0084938053,0.43686166,0.49319783,252.62486,0.98886019,2.3706536e-05,3.7510784,1.4902596,0.018263759,233.29688
mol4149,S=C(N)C(C#N)=Cc1ccc([N+](=O)[O-])cc1,311,9,0.44444445,0.80000001,5,3.0391102,7.671484,484,21,6,23,44.416271,1.9311422,7,5,0.2173913,6,23,3,6,0.26086956,13,1,8.8997698,5.3867512,4.6121268,2.8987174,0,233.25099,16,0,0,10,0,0,0,3,2,0,1,16,12.129392,6.5520415,7.5409126,4.1910715,0,0.54356444,5,74,2.3290448,1.2061892,-1.2061892,0.22480759,0.25782296,24.509808,47.86301,48.622536,0,0,6.6995511,0,47.648865,0,0,17.742489,0,33.931049,6.6511192,0.79765463,0.45352092,0.17367415,0.20234534,0.54647905,0.028671186,186.3867,105.97352,40.582169,47.281719,127.69491,6.6995511,1.2079999,-1.205,1.2079999,-1.205,0.22433774,0.2580913,0.79765463,0.45352092,0.17367415,0.20234534,0.54647905,0.028671186,186.3867,105.97352,40.582169,47.281719,127.69491,6.6995511,0.22433774,0.2580913,14.0625,6.6666665,4.4236112,10.012151,4.6281219,3.0129559,2.896091,30.07155,10.048449,6.1867118,2,0,0,1,9,49.126999,0,0,17.742489,107.78709,49.306213,0,1.559884,32.897186,7.798965,0,98.596107,3.185575,3.185575,0,70.572739,17.643185,47.948776,6.34728,7.0856161,31.059357,50.935009,22.972897,35.653934,70.572739,18.356533,45.192028,127.72,0.84876341,233.66843,274.81274,1.0599999,3.6147623,-122.6138,-646.82819,96.925926,-9.08078,9.08078,-1.77792,47.521919,6.9495726,-0.63338387,27.047649,0.036940239,-4.746191,0.83383787,1.8968039,0.35158843,10.757117,27.681032,3.7945626,-124.26998,-642.20532,108.87413,-9.6541405,9.6541405,-1.59638,0.78370118,2626.2534,3.3554947,3.8600187,-110.44842,-625.61316,102.58853,-9.3839703,9.3839703,-2.0067899,422.05865,259.14642,162.91223,329.93271,92.125923,313.04886,196.30925,96.234177,116.73962,0.61400568,0.38599432,0.78172243,0.21827754,0.74171889,0.46512315,238.75562,1.1518568,0.14349505,2.6295872,1.31321,0.9961071,202.5
mol4152,ClC=1C=CC(=NN=C2C3=NC(=O)C=C(N3N=C2N)c2ccccc2)=CC=1,312.5,14,0.5,1,7,3.4921665,9.1008482,1711,41,6,38,65.833267,1.7324545,12,3,0.073170729,6,41,9,5,0.12195122,26,0,14.129063,9.7735023,8.0843945,5.059401,0,363.78799,26,0,0,18,1,0,0,6,1,0,0,29,18.095648,11.68987,12.614194,7.2659864,0,0.42228913,5.8579812,140,1.3799261,1.9325762,-1.9325762,0.14188854,0.19683675,18.983191,49.353413,0,46.318703,0,12.949531,0,55.719166,90.856468,28.263119,5.6825762,0,13.566921,6.6511192,0.89898539,0.61136872,0.061575748,0.10101464,0.38863131,0.039438888,295.17664,200.73936,20.21804,33.167572,127.60484,12.949531,1.932,-1.9349999,1.932,-1.9349999,0.14182195,0.19638243,0.89898539,0.61136872,0.061575748,0.10101464,0.38863131,0.039438888,295.17664,200.73936,20.21804,33.167572,127.60484,12.949531,0.14182195,0.19638243,19.322235,8.56633,4.3795042,13.407915,5.8497729,2.9564946,3.016664,49.263515,18.456484,9.693553,5,0,0,1,13,47.512615,0,0,17.742489,194.39517,55.42931,0,2.3216,32.897186,17.204689,23.862217,0,3.185575,70.275162,0,179.18858,0,39.148643,10.28384,23.862217,69.776344,0,6.6861815,35.653934,176.43184,14.202898,39.148643,95.769997,0.81645823,328.34421,445.56839,5.5300002,7.1420307,-190.76164,-1279.056,203.99638,-8.7012796,8.7465897,-5.8228598,92.150597,34.608475,-1.7981869,45.41938,0.0065097371,-4.8805194,-0.090284139,4.5185456,0.56787342,7.687973,47.217567,5.8521061,-190.19208,-1278.2102,139.84431,-9.1627703,8.9106703,-6.06809,0.46085763,8400.585,4.8054113,5.6982603,-168.95479,-1245.4381,156.29097,-8.7764301,8.7083502,-5.8762202,603.31055,295.42813,307.88239,536.71887,66.591644,570.76715,595.75244,12.45425,24.985258,0.48967841,0.51032162,0.88962293,0.11037707,0.94605869,0.9874723,353.27756,1.119886,0.021543942,4.4972377,1.741063,0.66009802,324.84375
mol4153,O=C(N(c1cc(ccc1C=CC(=O)O)C=CC(=O)O)C(=O)C)C,312.5,11,0.45454547,0.83333331,6,3.2537167,8.7795057,1220,32,6,38,61.308113,1.6133714,15,11,0.28947368,6,38,6,13,0.34210527,26,0,12.516086,9.5414515,6.4939318,4.559401,0,317.297,23,0,0,16,0,0,0,1,6,0,0,23,17.56855,10.991199,10.718122,6.2540202,0,0.42622864,5.523562,108,2.7891707,2.2274253,-2.2274253,0.12751332,0.14722337,87.597481,36.557255,0,0,46.547409,29.416998,0,41.181789,24.509808,0,0,0,54.267685,15.535081,0.56566954,0.40372142,0.20798557,0.43433046,0.59627855,0.2263449,189.84633,135.49437,69.802765,145.76717,200.11914,75.964409,2.224,-2.2290001,2.224,-2.2290001,0.12769784,0.14715119,0.56566954,0.40372142,0.20798557,0.43433046,0.59627855,0.2263449,189.84633,135.49437,69.802765,145.76717,200.11914,75.964409,0.12769784,0.14715119,21.043478,10.095734,7.1836734,14.735586,6.9447188,4.875,4.4493265,44.073895,22.210106,8.2462435,6,0,0,4,11,27.133842,0,0,0,173.89345,62.015614,54.267685,1.7816,3.1243138,26.008495,95.448868,50.770454,6.37115,0,0,88.215919,35.286369,69.408775,8.3622599,95.448868,0,53.894768,6.37115,2.7567475,88.215919,61.294865,66.652031,111.98,0.79122305,335.61349,401.02094,2.0480001,2.5299766,-190.07979,-1247.5586,-172.92799,-10.02233,10.02233,-1.32133,88.867104,16.202801,-8.7474928,31.304464,0.34181321,-6.9593053,0.45744693,4.6562829,1.2673267,35.904297,40.051956,1.7480632,-190.6824,-1225.692,-184.00967,-9.8727903,9.8727903,-1.03918,0.47485107,4472.1763,3.7542784,1.9190823,-175.65872,-1224.5176,-195.98717,-9.9207697,9.9207697,-1.33096,522.92755,310.81354,212.11403,286.18326,236.74431,691.24933,472.80219,98.699509,218.44713,0.59437203,0.40562794,0.54727131,0.45272866,1.3218834,0.90414464,323.99396,1.1060462,0.13916849,3.0659134,1.8485717,1.1437479,286.875
mol4154,O=C1CC(C)(C)CC=2Nc3ccc4ccccc4c3C(c3ccc(O)cc3)C1=2,314,10,0.5,1,5,3.1306245,9.3777466,1740,53,16,51,67.155365,1.3167719,23,4,0.07272727,17,55,2,4,0.07272727,36,0,16.120529,14.765066,9.7673712,8.8396397,0,369.46399,28,0,0,25,0,0,0,1,2,0,0,32,19.465891,16.758783,13.427453,11.456256,0,0.40790597,6,162,1.4886447,1.6399659,-1.6399659,0.13251084,0.21941453,71.228203,51.112381,8.6190128,8.458519,10.324173,0,0,54.300182,123.27969,0,0,0,13.703812,7.7675405,0.90884143,0.57068497,0.061558921,0.091158591,0.429315,0.02959967,316.99799,199.05122,21.471352,31.795525,149.74228,10.324173,1.642,-1.6390001,1.642,-1.6390001,0.13215591,0.21964613,0.90884143,0.57068497,0.061558921,0.091158591,0.429315,0.02959967,316.99799,199.05122,21.471352,31.795525,149.74228,10.324173,0.13215591,0.21964613,19.933594,7.6018324,3.6548443,14.696159,5.5364428,2.6387584,2.9058731,62.040237,26.761761,11.053926,2,0,0,2,21,13.566921,0,0,5.6825762,261.77008,30.316141,13.566921,5.7459998,25.385227,23.698362,23.862217,0,6.37115,5.9423227,4.4107962,181.57777,37.736813,74.652206,11.25685,23.862217,25.385227,0,21.967697,25.913427,214.16866,5.6876111,66.652031,49.330002,0.69971865,348.79352,528.01794,5.3379998,4.1715159,-189.26921,-1595.6702,-5.8511801,-8.0950499,8.0950499,-0.38001999,86.235924,8.5126982,-1.421186,65.858307,0.063466914,-2.7137055,0.052860253,9.8625259,0.2789039,1.8860686,67.279488,3.436291,-189.58281,-1578.4146,1.32513,-8.1821203,8.1821203,-0.49200001,0.52385628,5209.7661,3.7551134,3.2254744,-176.31107,-1570.4954,-18.865219,-8.2666302,8.2666302,-0.51716,614.19519,382.64084,231.55437,543.2713,70.923912,628.29626,379.51761,151.08647,248.77864,0.6229955,0.37700453,0.88452548,0.11547454,1.0229586,0.61791039,387.65231,0.99859351,0.16759783,3.2980731,2.2743208,1.3501886,369.98438
mol4156,O=C1N(N=C(C)C1=NNc1ccc(cc1)C(=O)O)c1ccccc1,314,14,0.5,1,7,3.558603,8.8414268,1497,36,12,38,63.876522,1.6809611,14,6,0.15000001,12,40,4,7,0.175,24,0,12.801503,9.6961527,7.1819401,4.9820509,0,322.32401,24,0,0,17,0,0,0,4,3,0,0,26,17.104084,11.405413,11.558551,7.0268402,0,0.43739632,5.7004399,124,1.4546694,2.0304804,-2.0304804,0.14793406,0.1612867,21.704248,51.787575,0,15.318564,10.324173,14.708499,12.949531,92.2771,36.764713,0,22.717434,0,27.133842,7.7675405,0.7674818,0.59549755,0.11134478,0.23251823,0.40450245,0.12117343,240.56964,186.66063,34.901382,72.883583,126.79259,37.982204,2.03,-2.0280001,2.03,-2.0280001,0.14778325,0.1612426,0.7674818,0.59549755,0.11134478,0.23251823,0.40450245,0.12117343,240.56964,186.66063,34.901382,72.883583,126.79259,37.982204,0.14778325,0.1612426,18.781065,8.5895061,4.6011772,12.87149,5.7811685,3.0566046,3.1005106,46.061104,19.860897,8.8046541,5,0,0,3,11,32.409,0,0,9.4210396,173.89345,54.456234,27.133842,2.5754001,3.0017917,36.405972,23.862217,25.385227,27.047791,33.326015,0,158.78867,0,38.839512,9.1496,47.724434,33.326015,28.387018,3.185575,23.401724,158.78867,18.517742,33.326015,94.360001,0.77772778,313.45322,414.44321,2.872,6.4527287,-180.14793,-1159.5332,45.729568,-8.75457,8.75457,-1.29925,94.836189,35.321541,3.1415172,46.320774,0.034763988,-8.0892143,-0.41365221,4.0701089,0.66224885,9.502655,43.179256,5.7138443,-180.56023,-1157.2866,4.5190902,-8.8147497,8.8147497,-1.30119,0.96979249,7360.7695,4.7787609,5.8606687,-162.91451,-1132.0852,10.72379,-8.7521896,8.7521896,-1.45356,572.39441,303.70364,268.6908,435.38214,137.01228,616.51837,544.90491,35.012852,71.613472,0.53058457,0.46941546,0.76063311,0.23936692,1.0770867,0.95197451,331.54874,1.0685695,0.005918486,4.6797719,1.7179002,0.36002278,301.64062
mol4163,BrC=1C=C(Br)C(=NN=C2C3=NC(=O)C=C(N3N=C2N)c2ccccc2)=C(Br)C=1,317,14,0.5,1,7,3.5150361,9.325387,2051,47,6,38,70.878654,1.8652277,10,3,0.073170729,6,41,9,5,0.12195122,26,0,18.732351,9.6188021,10.296722,4.8927345,0,566.03101,28,0,3,18,0,0,0,6,1,0,0,31,19.836134,11.430357,13.435561,6.932653,0,0.39893496,5.9541965,152,1.4114686,1.9182017,-1.9182017,0.14295182,0.19831181,16.715651,45.327053,0,46.318703,0,12.949531,0,118.45906,104.89937,28.263119,5.6825762,0,13.566921,6.6511192,0.91683847,0.69583535,0.050692983,0.083161533,0.30416468,0.032468546,365.66553,277.52216,20.21804,33.167572,121.31094,12.949531,1.9170001,-1.9170001,1.9170001,-1.9170001,0.14293167,0.19822639,0.91683847,0.69583535,0.050692983,0.083161533,0.30416468,0.032468546,365.66553,277.52216,20.21804,33.167572,121.31094,12.949531,0.14293167,0.19822639,21.240376,9.0133333,4.54179,18.945648,8.0040197,4.0205092,5.4157615,54.899929,19.72007,11.358665,5,0,0,1,15,47.512615,0,0,17.742489,266.30768,55.42931,0,3.9229,32.897186,17.204689,23.862217,0,3.185575,75.939865,0,143.90222,0,137.86227,12.16524,23.862217,69.776344,0,12.350888,35.653934,141.14548,14.202898,137.86227,95.769997,1.0957381,398.8331,516.57513,7.4899998,7.1552148,-219.31717,-1482.183,230.42958,-8.8253403,8.87391,-5.8942299,105.72427,39.107246,-1.1464279,51.313084,0.046268862,-3.5988057,-0.098765515,6.5189056,0.55175978,8.837533,52.459511,5.378509,-218.80264,-1480.9497,163.81822,-9.2775898,8.9965496,-6.1291599,0.37518689,13133.593,4.8169451,5.6453657,-199.8528,-1456.166,189.84,-8.8167801,8.7768097,-5.9355898,661.35095,247.58055,413.77042,598.46222,62.888744,474.61191,793.19788,166.18987,318.58597,0.37435576,0.62564421,0.90490866,0.095091335,0.71764004,1.19936,406.03842,1.4599599,0.023032309,4.5066299,1.7909511,0.68394411,387.70312
mol4166,SC1=NC(=O)=CC(=N1)C,317.5,4,0.25,0.33333334,3,1.9591479,6.0257225,84,9,0,14,28.083689,2.0059776,5,2,0.14285715,0,14,4,2,0.14285715,10,0,5.7216663,3.0773504,2.8467219,1.0773503,1,141.174,9,0,0,5,0,0,0,2,1,0,1,9,6.8533711,3.4391575,4.1815405,1.3938469,0,0.7642045,4.1699252,42,2.4192407,0.72382611,-0.72382611,0.27121207,0.31233913,12.796158,23.219841,20.730629,13.166624,0,0,0,18.747677,0,26.362989,5.6825762,19.249496,0,0,0.86246037,0.50046259,0.13753964,0.13753964,0.49953741,0,120.7065,70.04274,19.249496,19.249496,69.913254,0,0.722,-0.72399998,0.722,-0.72399998,0.27146813,0.31215471,0.86246037,0.50046259,0.13753964,0.13753964,0.49953741,0,120.7065,70.04274,19.249496,19.249496,69.913254,0,0.27146813,0.31215471,7.1111112,2.7222223,2,5.5037723,2.0304053,1.4387053,1.2416543,18.035965,11.344035,3.6769869,3,0,0,0,3,24.932074,0,0,0,76.601456,32.815708,0,0.3572,0,7.4833894,23.862217,0,0,79.678169,0,17.643185,0,33.326015,3.97945,23.862217,33.57106,0,0,0,17.643185,7.4833894,79.433128,80.589996,0.87904769,139.95599,160.59879,0.70200002,5.3270321,-70.913101,-289.7785,46.581589,-9.5686703,10.16552,-6.56673,82.63533,27.947382,-3.4222748,11.465919,0,-2.1402287,-8.8504353,50.397663,69.517281,1.674799,14.888194,5.0292287,-72.580734,-292.18524,20.821211,-10.09142,10.38554,-6.5880299,0.59309423,659.01508,2.1605799,5.0944934,-63.827362,-278.02762,28.89155,-9.6501503,10.1715,-6.6937199,300.50534,157.86618,142.63916,257.21069,43.294647,113.97938,103.27075,15.227012,10.708624,0.52533567,0.47466433,0.85592717,0.14407282,0.37929237,0.34365696,146.66925,1.1866478,0.035065562,1.7964903,1.4976368,0.33640718,118.96875
mol4169,O=C(N)C(C#N)=Cc1ccc(OC)cc1,321,9,0.44444445,0.80000001,5,2.9825573,7.4852839,404,19,6,25,40.823376,1.632935,10,6,0.23999999,6,25,2,7,0.28,16,1,8.2278118,6.3867512,4.2274961,2.8987174,0,202.213,15,0,0,11,0,0,0,2,2,0,0,15,11.259149,7.5520415,7.1682339,4.1910715,0,0.56650949,4.9068904,68,2.2991593,1.3928875,-1.3928875,0.18653131,0.26225179,24.997658,42.581608,22.508045,17.238026,0,12.949531,0,38.973251,24.509808,0,17.742489,0,13.566921,9.1548758,0.84091085,0.46359077,0.10133606,0.15908918,0.53640926,0.057753112,188.55089,103.94734,22.721796,35.671326,120.27486,12.949531,1.393,-1.392,1.393,-1.392,0.18664752,0.26221263,0.84091085,0.46359077,0.10133606,0.15908918,0.53640926,0.057753112,188.55089,103.94734,22.721796,35.671326,120.27486,12.949531,0.18664752,0.26221263,13.066667,6.5540166,4.1652894,8.6901541,4.217195,2.6079392,2.4432049,29.83193,13.80607,5.7421894,2,0,0,1,9,31.30941,0,0,17.742489,139.41748,23.911806,0,1.087484,43.897076,5.2587838,23.862217,47.661102,3.185575,38.569443,0,70.572739,17.643185,5.2434282,5.5778399,23.862217,42.059242,0,28.216324,32.897186,70.572739,22.901968,35.383869,76.110001,0.74172139,224.22221,272.62662,0.85500002,3.0701575,-112.70924,-595.17706,-2.7133901,-9.0802298,9.0802298,-0.67414999,46.405144,11.359442,-2.1084461,23.934597,0.01993751,-5.865406,0.65588278,1.7717813,0.44796276,8.6635017,26.043043,3.2896285,-112.95028,-590.63483,-4.3520098,-9.0539799,9.0539799,-0.73666,0.46451622,2041.8209,3.1776371,2.9352496,-102.64888,-580.06586,2.4026599,-9.18715,9.18715,-0.83609003,419.52493,263.52496,155.99997,366.44766,53.077274,367.09027,217.15196,107.52499,149.93831,0.62815088,0.37184912,0.87348247,0.12651756,0.87501419,0.51761395,230.53745,1.0176638,0.064709894,3.0707016,1.4113625,0.78112936,198.70312
mol4170,O=C1N2c3ccccc3N(C)C2=C(C#N)c2cc([nH0]c(C)c12)C,321,9,0.44444445,0.80000001,5,2.8732927,8.8100262,986,47,12,37,56.388157,1.5240042,14,4,0.1,12,40,2,4,0.1,25,1,13.083854,10.886751,7.3448925,4.9047008,0,302.33701,23,0,0,18,0,0,0,4,1,0,0,26,16.3006,12.438793,11.040913,6.6959419,0,0.46357921,5.7004399,132,1.7192074,1.4818457,-1.4818457,0.17983295,0.17988317,53.996117,39.143112,31.490068,0,0,12.949531,0,97.498756,24.509808,0,17.742489,0,19.249496,0,0.89143199,0.53611463,0.06490504,0.10856799,0.46388534,0.04366295,264.38034,159.00055,19.249496,32.199028,137.57883,12.949531,1.479,-1.482,1.479,-1.482,0.17985125,0.18016194,0.89143199,0.53611463,0.06490504,0.10856799,0.46388534,0.04366295,264.38034,159.00055,19.249496,32.199028,137.57883,12.949531,0.17985125,0.18016194,16.467455,6.0637498,2.3649557,10.713674,3.8601139,1.4807098,1.7980869,46.217102,22.202898,8.6428051,3,0,0,0,12,36.991985,0,0,0,198.68396,50.938297,0,3.000824,6.2486277,22.044313,0,47.661102,35.746861,35.225109,0,91.401497,0,72.165527,8.7898502,23.862217,47.844887,6.2486277,30.814312,8.69907,88.215919,5.2587838,99.549217,60.23,0.73729193,296.57938,410.06418,2.3329999,4.2171259,-157.96104,-1127.3203,103.49345,-8.4015198,8.4015198,-0.79619002,94.620285,39.185776,-2.1625979,48.958347,0.00058667373,-2.049288,-1.167806,6.1509871,0.5883674,1.4923942,51.120945,4.3393307,-158.19473,-1121.0735,68.40258,-8.47684,8.47684,-0.92434001,0.30686119,3603.0308,3.4521396,4.2857561,-142.6472,-1098.3313,60.691631,-8.3481598,8.3481598,-1.02738,521.04803,316.53351,204.51453,489.27084,31.777212,468.15308,303.09055,112.01898,165.06253,0.60749394,0.39250609,0.93901289,0.060987104,0.89848351,0.58169401,307.60629,1.0051202,0.010973186,3.4339991,2.1461792,0.3597216,300.79688
mol4172,Clc1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O,322,12,0.5,1,6,3.2741508,8.4757586,961,31,12,32,53.946251,1.6858203,11,2,0.05882353,12,34,3,3,0.088235296,19,0,11.671106,8.7735023,6.7054167,4.809401,1,298.729,21,0,0,16,1,0,0,2,2,0,0,23,14.819627,10.53517,10.147867,6.932653,0,0.48250595,5.523562,110,1.5601584,1.592492,-1.592492,0.17752866,0.16681293,4.5197463,49.353413,2.2085397,8.6190128,0,25.899061,0,63.483059,90.856468,0,0,0,31.009195,0,0.79377216,0.67167866,0.11237313,0.20622782,0.32832131,0.093854696,219.04024,185.34872,31.009195,56.908257,90.59977,25.899061,1.592,-1.5930001,1.592,-1.5930001,0.17776382,0.16698053,0.79377216,0.67167866,0.11237313,0.20622782,0.32832131,0.093854696,219.04024,185.34872,31.009195,56.908257,90.59977,25.899061,0.17776382,0.16698053,15.879017,7.0507812,3.6734693,11.705558,5.1117158,2.6292055,2.849309,41.478722,15.681277,8.1575851,2,0,0,1,14,27.133842,0,0,9.4210396,196.60371,32.598614,0,2.8276999,20.89002,10.517568,47.724434,0,3.185575,3.185575,0,162.28926,17.643185,41.905392,8.1839705,47.724434,0,20.89002,6.37115,6.2573543,158.78867,28.160751,39.148643,49.41,0.7999078,275.94849,373.45428,3.3829999,1.0241333,-157.18898,-956.14264,56.80442,-8.7962503,8.7962503,-1.08803,66.606071,18.577644,0.049204711,37.833344,0.0073991795,-4.7008805,0.32358637,3.5654685,0.27427745,6.2986307,37.784138,1.2188466,-156.62006,-949.12256,22.365101,-8.9902201,8.9902201,-1.05336,0.44377849,5472.3916,4.2800603,1.0109327,-142.71622,-933.93964,25.78853,-8.7281504,8.7281504,-1.03269,518.27264,239.1608,279.11185,437.03537,81.237251,380.74399,444.62515,39.951031,63.881153,0.46145752,0.53854251,0.84325385,0.15674618,0.73464036,0.85789818,296.77502,1.097827,0.033633661,4.0878248,1.3234651,0.74968594,272.10938
mol4173,O=C(Nc1ccc(cc1)C=Cc1ccc(NC(=O)C)cc1)C,322,15,0.46666667,0.875,8,3.6841271,8.5550995,1333,27,12,40,58.759823,1.4689956,18,8,0.19512194,12,41,3,9,0.21951219,26,0,12.589999,10.773502,6.9616661,5.5534182,0,294.354,22,0,0,18,0,0,0,2,2,0,0,23,15.949383,12.53517,10.524878,7.7371836,0,0.4530769,5.523562,106,1.5678154,1.7185562,-1.7185562,0.12925655,0.18990649,76.486771,42.653858,0,17.238026,25.899061,0,0,53.436695,73.529427,0,0,0,27.133842,0.27378201,0.83165503,0.48751944,0.08655455,0.16834499,0.51248056,0.08179044,263.34479,154.37375,27.407623,53.306686,162.27773,25.899061,1.716,-1.72,1.716,-1.72,0.12937063,0.18953489,0.83165503,0.48751944,0.08655455,0.16834499,0.51248056,0.08179044,263.34479,154.37375,27.407623,53.306686,162.27773,25.899061,0.12937063,0.18953489,18.340265,9.333333,6.9788799,12.777575,6.3802977,4.7053766,3.7056696,47.486275,22.913727,8.7921801,2,0,0,2,14,27.133842,0,0,11.365152,221.31892,39.298164,0,3.7737999,0,46.53907,47.724434,0,6.37115,0,0,141.14548,35.286369,72.165527,9.0419397,47.724434,0,0,6.37115,41.534996,141.14548,45.803936,66.652031,58.200001,0.70176339,316.65146,419.44907,3.092,0.30863896,-156.39032,-985.42432,-13.85704,-8.1841898,8.1841898,-0.25848001,61.082672,8.1503935,-6.4581842,40.473366,0.027392771,-3.5738254,0.90554255,3.5134375,0.24182029,8.0125418,46.931549,1.2163988,-156.70294,-977.94617,-10.34625,-8.6366901,8.6366901,0.0064699999,0.045658603,8222.8945,5.2853942,0.34470421,-144.02901,-964.93506,-23.1978,-8.2956495,8.2956495,-0.36634001,594.98145,384.37387,210.60759,510.42178,84.559708,659.58557,362.24506,173.76628,297.34052,0.64602661,0.35397336,0.85787845,0.14212158,1.1085817,0.60883421,340.36255,0.96638227,0.0049262051,5.4898458,1.2804958,0.38531542,304.59375
mol4174,Oc1[nH0]oc2[nH0]c3ccccc3[nH0]c21,322.5,7,0.42857143,0.75,4,2.5263374,7.3219037,274,21,13,19,33.816769,1.77983,5,1,0.047619049,15,21,0,1,0.047619049,6,0,7.0065036,4.809401,4.0556893,2.3273504,0,187.15799,14,0,0,9,0,0,0,3,2,0,0,16,9.5436058,5.7151785,6.8433366,3.3164966,0,0.64206427,5,78,1.7469094,1.350093,-1.350093,0.20735271,0.25209934,0,30.460646,0,6.6995511,23.273705,12.949531,0,35.395069,24.509808,0,0,11.365152,0,13.6699,0.61308122,0.53649652,0.15812607,0.38691881,0.46350351,0.22879273,97.065079,84.939926,25.035051,61.258286,73.38343,36.223236,1.35,-1.35,1.35,-1.35,0.2074074,0.25185186,0.61308122,0.53649652,0.15812607,0.38691881,0.46350351,0.22879273,97.065079,84.939926,25.035051,61.258286,73.38343,36.223236,0.2074074,0.25185186,9.2421875,3.5387523,1.546875,5.9004626,2.1714573,0.92056239,0.91518587,24.077965,10.022035,4.9102387,4,0,0,1,4,22.250414,0,0,0,63.233978,51.900074,13.566921,1.4766001,25.385227,53.167656,0,0,0,9.7341213,0,81.412529,0,4.8146005,4.8769798,9.7341213,78.552879,0,4.8146005,10.839794,70.572739,0,0,72.040001,0.84773362,158.32336,220.77454,1.9565901,5.5247202,-107.46997,-533.92401,75.634613,-9.7779102,9.7779102,-1.62091,38.433861,4.4439769,4.7076116,30.584173,2.4869492e-05,-4.529758,0.71731794,2.6881342,0.17264837,0.00023403083,25.876562,5.4642391,-107.73487,-535.40533,20.682341,-9.6022501,9.6022501,-1.67059,0.94037002,1294.8156,2.6302664,5.4431353,-95.999855,-516.18457,46.177898,-9.7577295,9.7577295,-1.7690901,347.9949,169.67299,178.32191,216.19832,131.79659,229.05853,240.73459,8.6489344,11.676062,0.48757318,0.51242679,0.62126863,0.37873137,0.65822381,0.69177622,176.72009,1.1522955,3.3376239e-07,2.5833497,1.4050312,0.0014924572,162.42188
mol4176,Clc1cccc(Cl)c1C1Nc2[nH0]c([nH0][nH0]2C(N)=C1C#N)C(F)(F)F,324,10,0.5,1,5,3.1177094,8.9090919,1218,43,11,31,63.558224,2.0502653,7,4,0.12121212,11,33,1,4,0.12121212,20,1,13.077286,6.809401,7.1411982,3.0713673,0,375.14099,24,0,0,13,2,3,0,6,0,0,0,26,17.645901,7.9472294,11.2354,4.1800866,0,0.43739632,5.7004399,132,1.8213105,2.0433745,-2.0433745,0.22221595,0.1398769,11.248033,42.715549,37.0476,0,15.681574,11.190562,9.0455017,24.509808,71.4188,9.4210396,59.150974,0.13689101,6.6511192,0,0.85679692,0.57437491,0.022761948,0.14320305,0.42562506,0.1204411,255.5118,171.28864,6.7880106,42.70565,126.92883,35.917641,2.0420001,-2.0420001,2.0420001,-2.0420001,0.22233105,0.14005877,0.85679692,0.57437491,0.022761948,0.14320305,0.42562506,0.1204411,255.5118,171.28864,6.7880106,42.70565,126.92883,35.917641,0.22233105,0.14005877,18.781065,6.9575,3.4855967,15.270125,5.6027179,2.7874925,3.5647585,40.178551,16.061449,8.0611372,3,0,0,2,15,32.846104,0,0,23.425066,191.81642,38.062698,0,3.8809841,32.897186,53.235859,0,47.661102,5.513495,3.185575,7.7595162,62.258686,3.9819686,125.07672,8.1774101,0,111.1648,7.7595162,29.282785,62.136166,52.929554,0,78.297287,92.550003,0.99911582,298.21744,375.47296,2.21276,4.0300903,-225.58194,-1364.1743,12.96152,-9.1627598,9.1627598,-1.01179,49.718513,13.344069,0.40177137,32.157246,0.017057657,-2.4442296,-0.53995013,5.7648673,0.91477358,-1.0247749,31.755472,4.6376147,-223.30049,-1357.4752,-31.96229,-9.7144804,9.7144804,-1.2787499,0.56759655,5189.0283,3.7191677,4.6457396,-198.33694,-1315.1991,-25.852831,-9.4088802,9.4088802,-1.5304199,524.20294,181.48787,342.71506,489.3667,34.836246,370.59824,699.82416,161.22719,329.22592,0.34621683,0.6537832,0.93354434,0.066455655,0.70697474,1.3350252,311.3992,1.355523,0.13243128,3.1730852,1.6481415,1.1547209,276.75
mol4177,S1C2=NC(=O)c3ccccc3N2N=C1C(=O)c1occc1,326,10,0.5,1,5,3.1040807,8.4916801,886,34,11,28,52.141708,1.862204,7,2,0.064516127,11,31,4,2,0.064516127,16,0,11.332582,7.5414519,6.9235458,3.532692,0,297.29401,21,0,0,14,0,0,0,3,3,0,1,24,14.396976,8.9911995,10.237184,5.0580783,0,0.49641782,5.5849624,118,1.4646966,1.8115751,-1.8115751,0.15552494,0.25369886,0,53.005291,4.2653861,30.300756,0,21.408051,0,68.780235,24.509808,0,15.103616,0,27.133842,2.503756,0.79334646,0.55880672,0.11998506,0.20665357,0.44119331,0.086668499,195.96509,138.03125,29.637598,51.045647,108.97948,21.408051,1.814,-1.812,1.814,-1.812,0.15545756,0.25386313,0.79334646,0.55880672,0.11998506,0.20665357,0.44119331,0.086668499,195.96509,138.03125,29.637598,51.045647,108.97948,21.408051,0.15545756,0.25386313,14.583333,5.8938775,2.592,9.8527222,3.8962266,1.6848829,1.8280208,37.913551,17.064449,7.6895747,4,0,0,0,9,42.237457,0,0,0,138.8786,60.912113,0,2.3110001,3.0017917,12.76138,0,0,56.358829,42.955883,0,125.76553,0,34.976288,7.8751998,57.231777,33.448536,3.0017917,8.6343956,2.7567475,125.76553,12.76138,32.21954,75.239998,0.86875159,247.01074,342.20831,3.342,5.8896265,-158.72096,-958.21838,72.34362,-9.2047796,9.2047796,-1.26335,52.926468,20.132353,2.4443624,28.122074,0.015929906,-3.1899929,-0.17938617,2.4755261,0.1285772,2.359971,25.677711,5.4983387,-160.5406,-960.09967,9.0838804,-9.3290796,9.3290796,-1.0850199,1.0357164,3741.3896,3.5475082,5.0656056,-143.80389,-929.51312,40.059959,-9.2875099,9.2875099,-1.37149,481.46698,229.29382,252.17314,368.89975,112.56722,415.939,456.93774,22.87933,40.998756,0.47623998,0.52376002,0.76619947,0.2338005,0.86389935,0.94905317,270.09653,1.2046101,0.06563773,3.5934722,1.4761764,0.92064267,246.79688
mol4178,O=C1CC(C)(C)CC=2Nc3ccc4ccccc4c3C(c3ccc(N(C)C)cc3)C1=2,328,11,0.45454547,0.83333331,6,3.28546,9.5670738,2162,57,16,58,74.774994,1.2892241,28,6,0.096774191,17,62,2,6,0.096774191,43,0,18.120529,16.765066,10.661798,8.8396397,0,396.534,30,0,0,27,0,0,0,2,1,0,0,34,21.043242,18.758783,14.338137,11.456256,0,0.38632196,6.0874629,172,1.455358,1.6023961,-1.6023961,0.10099549,0.18241549,103.52007,42.653858,8.6190128,8.458519,0,0,0,100.77757,123.27969,0,0,0,13.703812,0,0.96582699,0.59290183,0.034173027,0.034173027,0.40709817,0,387.30872,237.76106,13.703812,13.703812,163.25146,0,1.602,-1.599,1.602,-1.599,0.10112359,0.18261413,0.96582699,0.59290183,0.034173027,0.034173027,0.40709817,0,387.30872,237.76106,13.703812,13.703812,163.25146,0,0.10112359,0.18261413,21.82526,8.4082842,4.0833335,16.445576,6.2695622,3.0221136,3.4368854,69.192207,34.207794,12.115488,1,0,0,1,23,13.566921,0,0,5.6825762,329.569,28.557173,0,6.1064,3.1243138,23.698362,23.862217,0,6.37115,71.736694,4.4107962,181.57777,37.736813,72.165527,12.52307,23.862217,0,3.1243138,16.724268,28.670174,214.16866,5.6876111,132.44641,32.34,0.67638254,401.01251,586.25696,5.5609999,4.0731063,-198.41882,-1796.543,48.596741,-7.7585201,7.7585201,-0.27559999,105.99189,15.653235,-0.83646876,75.493423,0.16800807,-2.2285671,0.55487108,10.318786,0.39257038,3.8035641,76.329895,3.8010836,-198.73346,-1776.9296,62.338951,-8.0559702,8.0559702,-0.41093001,0.48937708,6172.8218,3.9454963,3.48367,-184.22971,-1768.1151,25.499969,-8.1827002,8.1827002,-0.47993001,660.06207,431.13821,228.92387,636.89948,23.16259,690.68341,366.04926,202.21434,324.63412,0.65317827,0.34682173,0.96490848,0.035091534,1.0463916,0.55456793,431.32501,0.9801172,0.19836931,3.2353563,2.7884076,1.4409847,404.57812
mol4181,O=C1N(N)C(N)=C(C#N)C(c2ccc(N(C)C)cc2)=C1C#N,329,10,0.5,1,5,3.0950074,8.6475353,995,40,6,36,58.701199,1.6305888,14,8,0.21621622,6,37,3,8,0.21621622,26,2,12.161204,8.8094015,6.3348265,3.5713673,1,294.31799,22,0,0,15,0,0,0,6,1,0,0,23,16.438793,10.284093,10.417121,5.1161566,0,0.4530769,5.523562,112,2.156651,1.9047782,-1.9047782,0.14948419,0.15014246,34.500408,19.270084,88.474167,0,0,12.949531,0,73.195724,24.509808,0,35.484978,10.389583,20.21804,0,0.86345392,0.51348615,0.095950969,0.13654609,0.48651385,0.040595118,275.43518,163.79814,30.607624,43.557156,155.19418,12.949531,1.899,-1.904,1.899,-1.904,0.15007898,0.15021008,0.86345392,0.51348615,0.095950969,0.13654609,0.48651385,0.040595118,275.43518,163.79814,30.607624,43.557156,155.19418,12.949531,0.15007898,0.15021008,18.340265,7.7134986,3.5916824,12.159148,5.003747,2.2932773,2.7655137,43.1371,18.902899,8.09091,4,0,0,2,12,49.051899,0,0,17.742489,180.46606,30.839645,21.480953,0.43956801,68.796165,8.2605753,23.862217,95.322205,3.185575,74.493446,0,73.758316,0,2.7567475,8.1161804,23.862217,65.120506,3.1243138,45.088139,71.614174,70.572739,5.2587838,65.794373,123.17,0.75359845,318.99231,390.55014,0.014,4.5051188,-159.22551,-1069.6176,121.43282,-8.2357502,8.2357502,-0.75509,79.734047,16.758707,-0.15398268,46.449314,0.006911288,-6.5815878,0.66201371,5.7090893,1.0891017,10.148013,46.603294,3.5303547,-159.46571,-1063.3672,111.98796,-8.5251503,8.5251503,-1.00814,0.24987809,3951.7627,3.6642663,3.5747836,-141.2179,-1040.1908,108.36679,-8.55441,8.55441,-1.26504,527.79926,312.48688,215.31238,466.48322,61.316059,593.4126,409.95477,97.174515,183.45784,0.59205633,0.4079437,0.88382691,0.11617307,1.1243149,0.77672476,316.15253,1.0320158,0.085847966,3.7916713,1.4152774,1.110953,285.1875
mol4182,O=C(Nc1cc(NC(=O)C)c(C=Cc2ccccc2)c(NC(=O)C)c1C=Cc1ccccc1)C,330,14,0.5,1,7,3.5139432,9.9426012,3348,49,18,61,89.277306,1.4635624,27,13,0.20634921,18,63,5,15,0.23809524,40,0,19.384998,16.660254,10.832458,8.7200851,0,453.54199,34,0,0,28,0,0,0,3,3,0,0,36,24.501425,19.380104,16.329407,12.147867,0,0.33644459,6.1699252,168,1.7949685,2.6545277,-2.6545277,0.083692133,0.12270597,99.048584,84.079445,0,25.857038,38.848595,0,0,16.671984,171.56865,0,0,0,40.700764,0.41067299,0.83243418,0.48063481,0.086153947,0.16756584,0.51936519,0.081411891,397.22571,229.35208,41.111435,79.96003,247.83366,38.848595,2.6500001,-2.6559999,2.6500001,-2.6559999,0.083773583,0.12274096,0.83243418,0.48063481,0.086153947,0.16756584,0.51936519,0.081411891,397.22571,229.35208,41.111435,79.96003,247.83366,38.848595,0.083773583,0.12274096,28.569445,14.666667,9.4363852,19.949478,10.12102,6.4577394,5.9385018,72.98941,34.37059,13.50141,3,0,0,3,22,40.700764,0,0,17.047728,334.18692,58.947247,0,5.9025998,0,69.808601,71.586647,0,12.7423,0,0,194.07503,70.572739,108.24829,14.00931,71.586647,0,0,12.7423,62.302494,194.07503,86.349091,99.978043,87.300003,0.70458174,477.18573,643.70392,5.0159998,5.7447848,-240.10815,-2074.3315,-0.58115,-8.4501801,8.4501801,-0.30524999,120.27725,11.946644,-7.6156197,68.770699,0.38423228,-4.593329,2.0950911,8.3373337,0.59721208,28.743254,76.386314,2.9156518,-240.57814,-2057.0093,-3.2511599,-8.9977102,8.9977102,-0.20935,0.964607,10143.735,4.7292275,5.2154288,-221.15355,-2039.8264,-16.160971,-8.3893003,8.3893003,-0.42173001,784.18378,529.91754,254.26624,682.46936,101.71438,1404.2815,675.33112,275.65131,728.95032,0.67575681,0.32424319,0.87029266,0.12970732,1.7907556,0.8611899,502.05197,0.98268968,0.081598528,4.1219096,2.8530092,1.1774423,461.53125
mol4184,S=C1NC(=O)C(=NNc2cccc([N+](=O)[O-])c2)C(=O)N1,330,11,0.45454547,0.83333331,6,3.2505693,8.3300781,877,29,6,27,55.901558,2.0704281,7,3,0.10714286,6,28,5,4,0.14285715,17,0,10.561566,5.309401,5.6279569,2.3213673,0,293.263,20,0,0,10,0,0,0,5,4,0,1,21,14.698306,6.2925286,9.4692345,3.2996597,0,0.48464775,5.3923173,100,1.7999835,2.1421552,-2.1421552,0.13147146,0.14780167,31.209358,34.256203,31.384512,25.857038,6.6995511,32.598614,0,12.254904,12.254904,0,13.296394,0,61.064888,0.27378201,0.61463994,0.37964702,0.23487894,0.38536006,0.62035298,0.1504811,160.51332,99.144875,61.338673,100.63683,162.00528,39.298164,2.142,-2.142,2.142,-2.142,0.13165267,0.14799254,0.61463994,0.37964702,0.23487894,0.38536006,0.62035298,0.1504811,160.51332,99.144875,61.338673,100.63683,162.00528,39.298164,0.13165267,0.14799254,16.371881,7.3198571,4.4963264,12.20927,5.3673816,3.2563984,3.2765906,33.875549,13.944449,6.8853097,4,0,0,3,5,67.939392,0,0,20.786192,67.262009,93.09539,0,-0.3344,36.0215,38.532681,47.724434,50.935009,0,16.663008,0,70.572739,0,50.705524,7.3038502,54.810047,16.663008,86.956512,0,23.401724,70.572739,13.558836,45.192028,160.5,0.94295281,261.15015,311.00494,0.017999999,2.9886723,-168.35037,-948.41534,33.909969,-9.4263201,9.4263201,-1.86997,55.913078,14.498497,-3.8532143,33.023991,0.00057606201,-6.0054984,1.0042593,1.9618462,1.5213667,5.4239087,36.877205,3.1443329,-170.19778,-948.62109,33.113739,-9.6462097,9.6462097,-1.83634,1.4083135,4983.5688,4.1223192,3.7538207,-150.02855,-918.4726,13.81955,-9.3894997,9.3894997,-2.1464801,476.27728,294.90997,181.36731,285.616,190.6613,631.6972,388.48877,113.54268,243.20842,0.61919808,0.38080192,0.59968424,0.40031576,1.3263223,0.8156777,266.40536,1.259315,7.1299669e-06,3.6167028,1.5472621,0.0096573187,232.875
mol4185,O=C(Nc1ccc(C#Cc2ccc(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1,332,21,0.47619048,0.90909094,11,4.1572266,9.6379004,3900,45,24,52,71.378365,1.3726609,20,8,0.14545454,24,55,2,9,0.16363636,28,1,17.208801,15.392304,10.12235,8.7141018,0,416.47998,32,0,0,28,0,0,0,2,2,0,0,35,22.175152,18.760939,15.669836,12.882143,0,0.3597711,6.129283,162,1.0594187,2.1921988,-2.1921988,0.11692373,0.14694966,22.233261,76.776947,0,17.238026,0,25.899061,0,147.05885,105.14642,0,0,0,27.133842,0.27378201,0.87360901,0.66296655,0.064983904,0.12639099,0.33703348,0.061407082,368.45349,279.61288,27.407623,53.306686,142.14729,25.899061,2.194,-2.188,2.194,-2.188,0.11668186,0.14716636,0.87360901,0.66296655,0.064983904,0.12639099,0.33703348,0.061407082,368.45349,279.61288,27.407623,53.306686,142.14729,25.899061,0.11668186,0.14716636,25.103674,13.185255,8.0332413,16.371866,8.4693851,5.1048961,4.3331132,66.419861,25.10014,12.759771,2,0,0,2,24,27.133842,0,0,11.365152,325.00406,39.298164,0,5.5910082,0,46.53907,0,34.061146,60.466732,0,0,317.57733,0,5.513495,12.76544,47.724434,0,0,46.803448,41.534996,317.57733,10.517568,0,58.200001,0.70039397,421.76019,594.63678,6.5180001,5.7848511,-212.97853,-1527.8618,92.609283,-8.12813,8.12813,-0.53523999,92.581825,8.2104549,-2.7767954,69.242462,0.066239923,-4.3826995,1.7015268,5.6198659,0.27864107,7.7412753,72.019257,5.3488836,-213.22156,-1515.4978,84.184776,-8.2097101,8.2097101,-0.47321999,0.91278124,21834.816,7.2406526,5.561903,-196.60703,-1499.1643,82.682983,-8.2212296,8.2212296,-0.59628999,780.19727,402.09442,378.10287,713.68103,66.516251,882.19519,827.28906,23.991568,54.906116,0.51537532,0.48462468,0.91474432,0.085255675,1.1307335,1.0603588,456.16165,0.9716652,0.0066227629,7.4967518,1.327635,0.61008835,428.625
mol4186,O=[N+]([O-])c1ccc(cc1)C(=C(C#N)C#N)C(=O)Cc1ccccc1,333,12,0.5,1,6,3.3312838,8.8948689,1371,36,12,35,56.902733,1.6257924,11,7,0.19444445,12,36,3,8,0.22222222,19,2,12.469645,9.9032593,6.9292507,5.6891575,0,317.30399,24,0,0,18,0,0,0,3,3,0,0,25,17.526733,11.949383,11.56208,8.0824833,0,0.42571631,5.643856,116,1.9909657,1.6366291,-1.6366291,0.16568258,0.17818841,41.741894,44.62505,42.807552,8.458519,0,6.6995511,0,28.926888,61.274521,0,35.484978,0,47.497971,0,0.82930827,0.54543346,0.14959194,0.17069176,0.45456654,0.021099824,263.3194,173.18436,47.497971,54.197521,144.33257,6.6995511,1.6390001,-1.6339999,1.6390001,-1.6339999,0.16534472,0.17870256,0.82930827,0.54543346,0.14959194,0.17069176,0.45456654,0.021099824,263.3194,173.18436,47.497971,54.197521,144.33257,6.6995511,0.16534472,0.17870256,20.313601,10.222222,5.7619047,12.623818,6.2069211,3.4404221,3.2647934,44.720722,15.559277,8.9094687,3,0,0,0,17,49.051899,0,0,0,211.54616,49.089119,0,3.2073381,0,12.773228,23.862217,146.25722,6.37115,22.05398,0,161.97423,0,2.7567475,8.6395397,30.947832,62.118713,50.935009,42.760216,5.9423227,177.65706,5.6876111,0,110.47,0.770904,317.51691,411.59988,3.03,3.7996135,-174.8233,-1135.5101,108.92873,-9.8645601,9.8645601,-1.8508199,66.177078,6.1947637,-2.1114309,43.388432,0.035712138,-4.4830966,0.99402803,4.2879643,0.6052525,11.276181,45.499863,4.0610499,-175.05579,-1127.703,117.13471,-9.73207,9.73207,-1.8861901,0.71958488,5083.1631,4.0024805,3.858444,-158.84834,-1108.5457,100.58399,-9.9643602,9.9643602,-1.96016,561.20068,276.00937,285.19131,455.4903,105.71039,452.37936,466.00259,9.1819382,13.62324,0.49181938,0.50818062,0.81163532,0.18836468,0.80609196,0.83036715,330.9617,1.0884631,0.11107595,3.4324963,1.8199365,1.1439844,291.51562
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mol4191,O=C1C=CC(=O)C2CC=3CC=4CC5C(=O)C=CC(=O)C5CC=4CC=3CC12,337.5,11,0.45454547,0.83333331,6,3.3173323,9.1081457,1571,51,0,46,61.537792,1.3377781,20,0,0,0,50,8,0,0,42,0,14.494436,12.861443,9.4206514,8.6041546,1,348.39798,26,0,0,22,0,0,0,0,4,0,0,30,17.999271,13.999271,12.50804,10.198639,0,0.43230852,5.9068904,152,1.3211185,1.5955499,-1.5955499,0.10042465,0.1832291,68.246178,17.061544,0,33.834076,0,0,0,101.22749,8.8341589,0,0,0,54.267685,0,0.80856013,0.57970393,0.1914399,0.1914399,0.42029604,0,229.20345,164.32933,54.267685,54.267685,119.1418,0,1.596,-1.596,1.596,-1.596,0.10025062,0.1829574,0.80856013,0.57970393,0.1914399,0.1914399,0.42029604,0,229.20345,164.32933,54.267685,54.267685,119.1418,0,0.10025062,0.1829574,18.055555,6.8052931,3.0413222,13.675665,5.093008,2.256614,2.6788566,55.263859,25.69614,9.5730257,4,0,0,0,18,54.267685,0,0,0,175.75327,33.834076,0,2.8418,0,22.750444,95.448868,0,17.643185,12.7423,0,70.572739,113.21043,0,9.4021997,95.448868,0,17.643185,12.7423,0,183.78317,22.750444,0,68.279999,0.75253463,283.47113,462.96606,-0.43399999,0.056524333,-189.62608,-1404.3718,-93.922394,-9.1358099,9.1358099,-1.01578,33.24625,11.517192,-4.6287875,39.549175,0.45920354,-14.275786,-0.034928061,4.1007714,0.16043323,-22.345163,44.177963,0.1812043,-190.05627,-1387.2125,-84.268089,-9.6902704,9.6902704,-0.95995998,0.00056761608,7077.4302,4.5071287,0.025317978,-177.30174,-1377.7635,-97.930946,-9.2254496,9.2254496,-1.0628901,560.55389,336.1087,224.44518,438.2597,122.29417,536.4295,358.21451,111.66352,178.21498,0.59960103,0.40039894,0.78183335,0.21816665,0.9569633,0.63903672,342.98721,1.0335823,0.023802249,4.1044421,1.5918688,0.63323241,337.07812
mol4193,S=C1NC(=O)C(=NNc2ccc(cc2)C(=O)O)C(=O)N1,340,12,0.5,1,6,3.3480155,8.3094358,910,29,6,28,56.552189,2.019721,8,4,0.13793103,6,29,5,5,0.1724138,18,0,10.653318,5.809401,5.7169323,2.5713673,0,292.27499,20,0,0,11,0,0,0,4,4,0,1,21,14.698306,6.8698792,9.4692345,3.6329932,0,0.48464775,5.3923173,100,1.7364049,2.2946782,-2.2946782,0.12691845,0.14271697,8.9080906,30.228168,31.384512,25.857038,17.023724,40.607563,0,49.019615,0,0,13.296394,0,40.700764,8.0413227,0.59869283,0.41898093,0.18388577,0.4013072,0.5810191,0.21742143,158.69382,111.0581,48.742085,106.37337,154.00909,57.631287,2.2939999,-2.2920001,2.2939999,-2.2920001,0.12685266,0.14267015,0.59869283,0.41898093,0.18388577,0.4013072,0.5810191,0.21742143,158.69382,111.0581,48.742085,106.37337,154.00909,57.631287,0.12685266,0.14267015,16.371881,7.3198571,4.4963264,12.293081,5.4064641,3.281111,3.3231051,35.202343,14.739656,7.0875177,6,0,0,5,5,67.939392,0,0,20.786192,65.44252,67.173286,27.133842,-0.54439998,36.0215,39.192528,47.724434,25.385227,27.047791,16.663008,0,70.572739,0,47.948776,7.3343401,71.586647,16.663008,61.406727,3.185575,20.644976,70.572739,21.3043,45.192028,151.98,0.90985322,265.0672,321.23312,-0.27700001,1.8166937,-165.68158,-932.62457,-55.61393,-9.47645,9.47645,-1.86043,59.058712,15.368526,-1.2425718,31.929243,0.045082048,-10.686747,0.58758849,1.7651157,1.4537785,9.3631573,33.171814,2.0450377,-167.5605,-931.37799,-72.168472,-9.67239,9.67239,-1.6574,1.1442447,5375.958,4.2887635,2.4261289,-148.94246,-907.2934,-67.121246,-9.4056902,9.4056902,-2.1189499,483.95157,293.24213,190.70944,280.03122,203.92035,672.69745,437.10602,102.5327,235.59143,0.60593283,0.3940672,0.5786348,0.42136517,1.3900099,0.903202,270.12653,1.2218695,0.0068853246,3.8216937,1.4216223,0.31711596,239.20312
mol4197,Clc1ccc(c(Cl)c1)C1C=2C(=O)CC(C)(C)CC=2Nc2ccc3ccccc3c21,349,10,0.5,1,5,3.1229312,9.4860191,1884,56,16,50,71.857742,1.4371548,21,3,0.055555556,17,54,2,3,0.055555556,35,0,17.86375,14.687716,10.594324,8.7563066,0,422.35498,29,0,0,25,2,0,0,1,1,0,0,33,20.336134,16.629028,13.838137,11.28959,0,0.39679351,6.044394,168,1.5154896,1.377417,-1.377417,0.11749192,0.21221015,80.267693,38.388474,8.6190128,8.458519,0,0,0,54.300182,170.18867,0,0,0,13.703812,0,0.96335155,0.6370042,0.036648422,0.036648422,0.3629958,0,360.22256,238.19267,13.703812,13.703812,135.7337,0,1.3789999,-1.376,1.3789999,-1.376,0.11747643,0.2122093,0.96335155,0.6370042,0.036648422,0.036648422,0.3629958,0,360.22256,238.19267,13.703812,13.703812,135.7337,0,0.11747643,0.2122093,20.877869,7.8477507,3.7548106,17.284781,6.4508958,3.0702608,3.8449075,64.264656,25.415346,11.885131,1,0,0,1,24,13.566921,0,0,5.6825762,314.16498,21.857622,0,7.3997998,0,23.698362,23.862217,0,6.37115,5.9423227,4.4107962,170.93581,37.736813,147.70607,12.16037,23.862217,0,0,16.724268,32.914639,196.52547,5.6876111,144.94931,29.1,0.76595789,373.92636,551.40759,6.8649998,5.9878478,-206.58992,-1712.8595,28.543341,-8.2071505,8.2071505,-0.47714999,89.316704,9.1355095,-1.1521527,67.022568,0.080266103,-2.7204168,0.22138384,11.066085,0.1117367,1.7908902,68.174721,6.1228676,-205.11952,-1691.382,40.102188,-8.3327303,8.3327303,-0.63802999,0.75214374,6312.8164,3.8660972,4.7941527,-189.70374,-1685.6388,15.05525,-8.3559198,8.3559198,-0.59354001,633.76501,326.17014,307.59491,614.40125,19.363768,449.7886,423.25058,18.575232,26.538029,0.5146547,0.48534533,0.96944648,0.030553544,0.70970881,0.66783518,409.82919,1.0594051,0.17915806,3.3077409,2.1684654,1.4000697,398.67188
mol4199,O=C(Nc1ccc(cc1)C=Cc1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1,352,21,0.47619048,0.90909094,11,4.1572266,9.6379004,3900,45,24,54,74.050491,1.3713053,22,8,0.14035088,24,57,3,9,0.15789473,30,0,17.363503,15.547006,10.283033,8.8747854,0,418.496,32,0,0,28,0,0,0,2,2,0,0,35,22.175152,18.760939,15.669836,12.882143,0,0.3597711,6.129283,162,1.0593494,2.2634549,-2.2634549,0.11324284,0.14232372,17.816181,85.307716,0,17.238026,0,25.899061,0,102.45631,147.05885,0,0,0,27.133842,0.27378201,0.87403417,0.65437949,0.064765297,0.1259658,0.34562051,0.061200507,369.87708,276.92279,27.407623,53.306686,146.26099,25.899061,2.2639999,-2.2639999,2.2639999,-2.2639999,0.11307421,0.14222614,0.87403417,0.65437949,0.064765297,0.1259658,0.34562051,0.061200507,369.87708,276.92279,27.407623,53.306686,146.26099,25.899061,0.11307421,0.14222614,25.103674,13.185255,8.0332413,16.699472,8.6453838,5.2137737,4.5116668,67.753448,27.286554,12.860804,2,0,0,2,24,27.133842,0,0,11.365152,325.00406,39.298164,0,6.3615999,0,46.53907,0,0,60.466732,0,0,317.57733,35.286369,5.513495,13.06024,47.724434,0,0,12.7423,41.534996,317.57733,45.803936,0,58.200001,0.69686794,423.18378,600.53845,6.4159999,0.10898624,-214.23158,-1575.415,56.055031,-8.1750698,8.1750698,-0.39833999,105.75759,9.720891,-2.4566514,75.416779,0.10003608,-5.1411586,1.9306794,6.0415592,0.35067734,12.547647,77.873428,2.6143529,-214.51114,-1562.337,51.535549,-8.6832705,8.6832705,-0.28261,0.0038771445,21035.893,7.0898137,0.096234091,-198.0041,-1546.0073,46.83651,-8.2728205,8.2728205,-0.49123001,776.63135,407.50931,369.12204,712.83832,63.793045,922.60107,835.69226,38.38728,86.908806,0.52471399,0.47528604,0.91785932,0.082140699,1.1879524,1.0760475,464.61697,0.9999904,0.0056498544,7.2222157,1.378745,0.54286152,418.5
mol4202,Brc1ccc(NC2=NC(=S)N=NC2=C2=CC=CC=C2)cc1,359,11,0.45454547,0.83333331,6,3.1812451,8.4974298,942,30,6,31,53.757446,1.7341112,10,2,0.060606062,6,33,7,3,0.090909094,20,0,13.2265,8.1961527,7.4208307,4.2320509,0,358.24301,21,0,1,15,0,0,0,4,0,0,1,23,14.656489,9.828063,10.220346,6.1161566,0,0.48250595,5.523562,108,1.5875956,1.3945528,-1.3945528,0.1200696,0.24219204,8.9517593,38.388474,44.551136,26.509127,0,0,0,73.529427,80.389565,21.050619,0,5.6825762,0,0.13689101,0.98054922,0.60426259,0.019450769,0.019450769,0.39573738,0,293.37009,180.78908,5.8194671,5.8194671,118.4005,0,1.395,-1.3940001,1.395,-1.3940001,0.11971326,0.24246772,0.98054922,0.60426259,0.019450769,0.019450769,0.39573738,0,293.37009,180.78908,5.8194671,5.8194671,118.4005,0,0.11971326,0.24246772,15.879017,7.5130072,4.260355,12.959761,6.0652881,3.4106879,3.7430799,43.417931,16.662069,8.8680239,4,0,0,1,12,55.909168,0,0,5.6825762,190.36205,37.75629,0,4.5137,0,20.623192,0,0,0,54.828648,0,161.84377,0,93.90287,9.32547,0,50.111546,0,4.7171016,23.822603,158.78867,2.6124415,91.146126,81.199997,0.91026747,299.18958,393.55795,4.6620002,7.4518018,-148.69032,-936.81982,193.19933,-8.63801,8.8121405,-6.1270599,104.27601,36.28603,1.2910737,51.174927,0.11706338,-5.0415015,-3.542582,9.2867317,0.19523226,10.953841,49.883854,4.6760187,-150.05449,-936.64374,151.53815,-9.0371304,9.7993002,-6.3051701,0.26848429,6556.5039,4.2780643,6.8985224,-135.08574,-913.43152,181.26147,-9.2203197,10.00868,-6.7298198,545.43158,265.49435,279.93726,540.52789,4.9037061,370.36462,390.23254,14.442914,19.867928,0.48676011,0.51323992,0.99100947,0.0089905057,0.67903036,0.71545643,314.67664,1.2396622,0.047295954,3.3074615,1.9063839,0.71929461,288.98438
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