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
mol3650,O=C(Nc1ccc(cc1)C(=Cc1ccccc1NC(=O)C)C(=O)O)C,240,13,0.46153846,0.85714287,7,3.4860885,8.9948759,1600,35,12,43,67.560112,1.5711654,18,10,0.22727273,12,44,4,11,0.25,28,0,13.868111,11.196153,7.562047,5.7260675,0,338.36301,25,0,0,19,0,0,0,2,4,0,0,26,18.396976,12.982763,11.863081,7.9206867,0,0.41335541,5.7004399,122,1.921255,2.2280407,-2.2280407,0.13097896,0.14697905,76.486771,40.597015,0,17.238026,36.223236,14.708499,0,53.436695,61.274521,0,0,0,40.700764,8.0413227,0.71416157,0.4687413,0.13977955,0.28583843,0.5312587,0.14605889,249.03304,163.45329,48.742085,99.67382,185.25354,50.931732,2.227,-2.2279999,2.227,-2.2279999,0.13111809,0.14676841,0.71416157,0.4687413,0.13977955,0.28583843,0.5312587,0.14605889,249.03304,163.45329,48.742085,99.67382,185.25354,50.931732,0.13111809,0.14676841,21.301775,10.364081,6.9101725,14.924911,7.1444936,4.7056322,4.2652369,50.850273,23.871725,9.4936333,4,0,0,4,14,27.133842,0,0,11.365152,207.71896,54.006664,27.133842,3.2286,0,54.284534,71.586647,25.385227,6.37115,0,0,144.33105,17.643185,72.165527,9.6998196,71.586647,0,25.385227,6.37115,44.72057,141.14548,35.906216,66.652031,95.5,0.74598426,348.70685,453.57928,2.513,6.2937517,-189.72739,-1318.3788,-87.202904,-8.9928503,8.9928503,-0.81996,97.400322,28.324085,-7.8048377,42.023262,0.15431993,-2.3040977,0.6950829,3.8612449,1.9494947,22.342327,49.828102,5.1487384,-190.19864,-1315.2368,-93.796204,-9.6797304,9.6797304,-0.60778999,1.0763214,6073.3779,4.236661,5.9829721,-174.65015,-1294.5999,-107.33433,-8.9442396,8.9442396,-0.88739002,594.84454,351.27377,243.57076,419.35754,175.48698,782.28668,542.67566,107.70302,239.61105,0.5905304,0.4094696,0.70498681,0.29501319,1.3151112,0.91229826,357.45593,1.0553231,0.10508,3.9404242,1.8069675,1.2773297,320.625
mol262,O=C(OCC)c1[nH0][nH0](c2[nH0][nH0](C)c(C)c2)c(C)c1,71.5,10,0.5,1,5,3.0681438,8.0327129,622,25,10,34,55.954185,1.6457114,16,8,0.22857143,10,35,1,8,0.22857143,24,0,10.967158,8.3618069,5.7739782,3.1118073,0,248.286,18,0,0,12,0,0,0,4,2,0,0,19,13.284093,9.0080719,8.5240755,3.8281338,0,0.52150291,5.2479277,92,1.9219704,1.4582877,-1.4582877,0.21534841,0.21293467,100.07732,32.012836,0,17.890114,0,0,14.708499,68.49794,0,0,18.842079,0,13.566921,2.503756,0.88519496,0.38571763,0.059942964,0.11480507,0.61428237,0.054862097,237.3203,103.41069,16.070677,30.779177,164.68878,14.708499,1.455,-1.459,1.455,-1.459,0.21580756,0.2131597,0.88519496,0.38571763,0.059942964,0.11480507,0.61428237,0.054862097,237.3203,103.41069,16.070677,30.779177,164.68878,14.708499,0.21580756,0.2131597,14.409972,5.9698215,3.1346939,10.448375,4.2391367,2.1916535,2.4606717,37.792686,24.325312,6.8034754,3,0,0,0,7,32.409,0,0,0,175.80028,48.501472,0,1.75854,0,44.624619,10.999887,20.926258,32.132458,0,0,37.614288,0,132.87523,6.6041498,34.862103,36.879158,0,8.2702427,2.3279202,35.286369,28.671722,132.87523,61.939999,0.7470026,268.09946,332.37634,1.1450599,6.0014515,-139.68959,-849.32343,57.079681,-9.0303497,9.0303497,-0.00028000001,23.597404,6.6452484,1.4191433,16.419508,0.0010890652,-3.4303133,0.83852041,1.8863316,0.65639955,-2.1932926,15.000365,5.2406607,-140.18224,-848.44165,-7.80129,-9.2492104,9.2492104,-0.10383,0.79118329,3397.1648,3.6989818,6.4547024,-125.88171,-827.33569,0.060830001,-9.01968,9.01968,-0.3242,508.0813,368.96793,139.11336,461.61966,46.461617,536.84833,202.9664,229.85457,333.88193,0.72619861,0.27380139,0.90855473,0.091445245,1.0566189,0.39947623,285.34045,0.99582022,0.013830313,4.1193304,1.7054501,0.48444295,249.32812
mol4066,BrCc1c(CBr)c(CBr)c(CBr)c(CBr)c1CBr,292,7,0.2857143,0.40000001,5,2.5917902,8.1107836,537,33,6,30,45.657845,1.5219281,12,6,0.2,6,30,0,6,0.2,24,0,19.026407,7.2426405,11.953701,3.6213202,1,635.65198,18,0,6,12,0,0,0,0,0,0,0,18,13.706742,7.7067423,8.6921301,4.4494896,0,0.50325835,5.1699252,84,3.0791326,0.69105452,-0.69105452,0.06234334,0.12547909,103.65452,0,0,0,0,0,0,13.251238,261.74908,0,0,0,0,0,1,0.72625595,0,0,0.27374408,0,378.65485,275.00034,0,0,103.65452,0,0.69,-0.69,0.69,-0.69,0.062318839,0.12608695,1,0.72625595,0,0,0.27374408,0,378.65485,275.00034,0,0,103.65452,0,0.062318839,0.12608695,16.055555,7.5555553,2.9629629,29.510393,14.361591,5.7720194,23.545345,47.421516,20.858484,9.7448292,0,0,0,0,18,0,0,0,0,370.11331,0,0,8.6543999,0,0,0,0,19.113449,0,0,0,0,388.15216,10.3458,0,0,0,19.113449,0,112.42761,0,275.72455,0,1.4145392,378.65485,449.37033,7.4860001,0.063537389,-165.7627,-951.90906,19.32028,-9.8990097,9.8990097,-1.0703599,53.921799,5.2134662,-0.045375373,35.842514,0.017433109,-0.97723341,0.82533467,8.7683783,0.042186011,3.2546716,35.88789,0.016062379,-164.384,-948.87329,26.971001,-10.19251,10.19251,-1.50967,0.00078117027,8709.8232,3.7016466,0.036414284,-161.69452,-955.22656,25.34153,-10.01635,10.01635,-1.72594,575.34796,99.30603,476.04193,575.34796,0,68.521156,328.46893,376.7359,259.94778,0.17260168,0.8273983,1,0,0.11909516,0.57090485,365.33325,1.7279022,0.16094741,2.1936448,2.1925995,0.88005197,367.875
mol882,O=C1c2ccccc2CC1=Cc1ccccc1,109.5,9,0.44444445,0.80000001,5,2.9632988,7.8627081,522,24,12,29,33.8619,1.1676517,12,1,0.032258064,12,31,2,2,0.064516127,17,0,9.3888578,8.9806099,5.726615,5.522491,1,220.271,17,0,0,16,0,0,0,0,1,0,0,19,11.664926,10.664926,8.3433371,7.7659864,0,0.56150466,5.2479277,90,1.5737872,0.91526252,-0.91526252,0.20737393,0.3135398,21.649164,42.653858,0,8.458519,0,0,0,16.671984,110.29414,0,0,0,13.566921,0,0.9363935,0.65886831,0.063606493,0.063606493,0.34113169,0,199.72766,140.53304,13.566921,13.566921,72.761543,0,0.91500002,-0.91600001,0.91500002,-0.91600001,0.20765027,0.31331879,0.9363935,0.65886831,0.063606493,0.063606493,0.34113169,0,199.72766,140.53304,13.566921,13.566921,72.761543,0,0.20765027,0.31331879,12.055402,5.3254437,2.5599999,7.9409904,3.406234,1.5991392,1.5911101,36.963516,14.076484,6.9150057,1,0,0,0,15,13.566921,0,0,0,182.7276,8.458519,0,3.50897,0,5.6876111,0,0,33.418941,22.05398,0,158.78867,17.643185,0,6.8895502,23.862217,0,0,12.7423,0,177.65706,23.330795,0,17.07,0.68207693,213.29459,322.94156,3.8889999,2.664762,-109.8168,-663.2962,39.853222,-9.4130898,9.4130898,-0.46261999,52.783913,14.114846,1.2809824,30.883076,0.0022021097,-3.4638026,-0.7132805,2.9385839,0.092091992,5.5584869,29.602093,2.3105445,-109.96417,-660.21588,27.06768,-9.2902002,9.2902002,-0.47071999,0.55586338,2380.8052,3.2876327,2.5977845,-102.8933,-650.45288,31.81496,-9.5195799,9.5195799,-0.53338999,450.64111,271.78531,178.85579,430.72534,19.915773,248.68356,163.83189,92.929527,84.851662,0.60310817,0.39689186,0.95580566,0.044194315,0.55184394,0.36355296,250.59888,0.93738568,0.078960657,3.368504,1.3652422,0.94654757,234.98438
mol129,O=C(OCC)C#Cc1cccc(C#CC(=O)OCC)c1,56,14,0.5,1,7,3.5203266,8.3079357,1001,23,6,34,47.670769,1.4020814,14,10,0.29411766,6,34,2,12,0.35294119,24,2,11.356607,9.7236147,6.1294274,4.7355809,0,270.284,20,0,0,16,0,0,0,0,4,0,0,20,14.794683,11.380469,9.6513968,6.6802001,0,0.4689956,5.321928,88,2.1866815,1.4860855,-1.4860855,0.22846289,0.2054764,61.626385,64.025673,0,0,0,0,29.416998,74.260063,43.871895,0,0,27.133842,0,5.0075121,0.79839563,0.49214694,0.10526333,0.20160435,0.50785303,0.096341029,243.78401,150.27332,32.141354,61.558353,155.06906,29.416998,1.4859999,-1.484,1.4859999,-1.484,0.22880216,0.20552561,0.79839563,0.49214694,0.10526333,0.20160435,0.50785303,0.096341029,243.78401,150.27332,32.141354,61.558353,155.06906,29.416998,0.22880216,0.20552561,18.049999,10.6875,8.1479292,12.428094,7.2001648,5.4020705,4.474216,40.703102,21.052898,7.6573954,2,0,0,0,14,27.133842,0,0,0,233.81888,34.424511,0,1.515816,0,15.490929,69.724205,109.97482,6.37115,0,0,70.572739,0,66.652031,7.3463998,69.724205,0,0,74.493446,0,70.572739,57.343445,66.652031,52.599998,0.72416508,305.34238,373.23532,3.9990001,2.3179479,-152.61316,-840.76282,-42.05534,-9.8306999,9.8306999,-0.88532001,20.334162,2.1358681,-0.37818992,20.919308,0.00018737448,-2.564009,0.062712573,1.521592,0.22892785,-4.3055067,21.297497,2.3810482,-153.03836,-837.52625,-56.691959,-9.6053104,9.6053104,-0.88621998,0.14154783,6624.2578,4.9506068,2.1723292,-142.34212,-824.60901,-43.675251,-9.8371401,9.8371401,-0.85376,598.20215,379.38089,218.82127,494.27106,103.93112,563.76001,324.73077,160.55963,239.02925,0.63420182,0.36579818,0.82626086,0.17373914,0.94242388,0.54284453,318.84821,0.99329174,0.03214214,5.3435693,1.7541912,0.95800728,272.10938
mol1436,N(c1ccc(C)cc1)=C(Nc1ccc(C)cc1)CNc1ccc(C)cc1,136,13,0.46153846,0.85714287,7,3.5077095,9.1180277,1851,34,18,51,64.400475,1.2627544,25,9,0.16981132,18,53,1,10,0.18867925,34,0,15.582523,14.13531,8.8684216,7.3176551,0,343.474,26,0,0,23,0,0,0,3,0,0,0,28,18.35516,16.233841,12.58052,10.039279,0,0.41210872,5.8073549,130,1.4717058,1.7041968,-1.7041968,0.098015465,0.20092677,51.787575,79.607277,19.809576,8.6190128,0,0,0,129.77246,80.155045,0,0,5.6825762,0.13689101,0.13689101,0.9841463,0.57460648,0.01585372,0.01585372,0.42539349,0,369.75095,215.88385,5.956358,5.956358,159.82344,0,1.706,-1.704,1.706,-1.704,0.097889803,0.20070423,0.9841463,0.57460648,0.01585372,0.01585372,0.42539349,0,369.75095,215.88385,5.956358,5.956358,159.82344,0,0.097889803,0.20070423,20.727041,10.518627,7.1649542,14.897054,7.4519658,5.0239277,4.2697048,60.449825,29.970175,10.847739,1,0,0,2,19,5.6825762,0,0,11.365152,304.85242,31.289217,0,5.8660598,0,38.349422,0,18.439579,9.5567245,16.78553,0,211.71822,0,108.24829,11.27444,0,16.78553,0,9.5567245,44.291744,211.71822,20.767498,99.978043,36.419998,0.65675092,375.70731,522.98975,5.2659998,1.9454892,-169.48766,-1322.1068,92.959549,-8.3681498,8.3681498,0.23218,90.435982,14.893251,-2.6057098,55.760563,0.09491197,-0.97021824,0.28759885,5.8112464,0.59794945,13.588412,58.366272,1.7923853,-169.75267,-1312.49,89.752083,-8.5375204,8.5375204,0.01482,0.31863612,6924.6987,4.4900742,1.8911906,-155.95618,-1295.5023,73.129143,-8.32411,8.32411,0.04871,687.63074,428.44885,259.18188,685.48883,2.1418996,730.93378,441.6459,169.26698,289.28784,0.62307984,0.37692013,0.99688512,0.003114898,1.0629742,0.64227194,415.58487,0.92203915,0.064629599,4.1019688,2.7694299,1.0428169,372.51562
mol1986,S=C1SC(C(=O)N1c1ccccc1)C(=O)c1ccccc1,158.5,11,0.45454547,0.83333331,6,3.1627216,8.494071,913,33,12,32,53.946251,1.6858203,11,3,0.088235296,12,34,3,3,0.088235296,19,0,12.564053,8.850853,7.6596379,4.6487174,0,313.401,21,0,0,16,0,0,0,1,2,0,2,23,14.819627,10.53517,10.18154,6.6329932,0,0.48250595,5.523562,110,1.6451513,1.4870296,-1.4870296,0.17006229,0.1952458,19.559765,46.919247,31.384512,9.08953,0,12.949531,0,24.509808,117.79985,0,0,0,27.133842,0,0.86146909,0.58560842,0.093776427,0.1385309,0.41439158,0.044754472,249.26271,169.4435,27.133842,40.083374,119.90258,12.949531,1.488,-1.488,1.488,-1.488,0.17002688,0.19489247,0.86146909,0.58560842,0.093776427,0.1385309,0.41439158,0.044754472,249.26271,169.4435,27.133842,40.083374,119.90258,12.949531,0.17002688,0.19489247,15.879017,7.0507812,3.3471074,12.737058,5.5889091,2.6290164,3.3898218,43.998722,19.341276,8.7926073,3,0,0,0,13,58.518353,0,0,0,184.23871,38.759277,0,2.8468001,3.1243138,10.946395,26.638172,0,27.047791,0,0,176.43184,0,80.16832,8.8679504,47.724434,0,3.1243138,5.9615302,2.7567475,176.43184,10.946395,77.411568,69.470001,0.81432182,289.34607,384.86136,3.135,3.1761436,-148.91315,-994.73022,39.207031,-9.1544199,9.1544199,-1.36948,72.717125,7.2867303,-0.94933981,39.645096,0.098306797,-2.5574512,1.1978729,3.829344,0.35372689,20.659773,40.594437,3.2366288,-152.11298,-990.52649,16.88796,-9.5596304,9.5596304,-1.01873,0.68969697,3397.9495,3.2927463,4.063108,-138.07812,-966.31732,40.784641,-9.3406496,9.3406496,-1.90976,506.49127,275.18216,231.30913,454.28214,52.209145,409.47107,344.18799,43.873035,65.283073,0.54331076,0.45668924,0.89691997,0.10308004,0.80844641,0.67955363,305.461,1.1104282,0.19324908,2.9401984,1.7283969,1.2925143,282.23438
mol3787,Clc1ccc(cc1)c1[nH0]c(sc1)C(C#N)=Cc1c[nH0]ccc1,254,13,0.46153846,0.85714287,7,3.4166412,8.6019363,1152,30,17,32,52.538963,1.6418426,10,4,0.11764706,17,34,1,5,0.14705883,15,1,12.973782,9.2735023,7.7550535,4.6814094,0,323.80701,22,0,0,17,1,0,0,3,0,0,1,24,15.363597,11.242276,10.758351,6.7491498,0,0.46637034,5.5849624,112,1.4763026,1.2038267,-1.2038267,0.14939085,0.21819948,46.687191,51.561951,20.299505,19.760618,0,0,0,53.436695,80.577621,0,17.742489,0,11.365152,0,0.96229601,0.54115814,0.037703965,0.037703965,0.45884186,0,290.06607,163.12196,11.365152,11.365152,138.30927,0,1.2029999,-1.205,1.2029999,-1.205,0.14962594,0.21825726,0.96229601,0.5338313,0.037703965,0.037703965,0.4661687,0,290.06607,160.91342,11.365152,11.365152,140.51781,0,0.14962594,0.21825726,16.84375,8.203125,4.5211182,12.352443,5.9195466,3.224494,3.3236754,44.96793,16.93207,9.2186871,3,0,0,0,17,29.107641,0,0,0,249.83046,15.375164,0,4.9489841,0,33.57106,0,47.661102,4.115149,0,0,168.73233,17.643185,70.426331,9.0621004,0,64.630417,0,20.716896,12.628504,156.10384,17.643185,70.426331,49.57,0.80063945,301.43121,404.43549,3.8429999,2.0220923,-151.7794,-936.73328,144.54601,-8.8274097,8.8274097,-1.46202,58.053707,9.6508656,-0.59558678,43.237995,0.00017550768,-2.3285401,0.57957071,4.4980206,3.6601334,0.087081879,43.83358,2.2044494,-152.47159,-933.60864,131.93506,-9.03759,9.03759,-1.5353301,0.35539332,6499.5024,4.480195,3.5989437,-136.77496,-911.14203,148.15865,-9.0466299,9.0466299,-1.72294,553.82593,272.76215,275.52814,529.96185,23.864037,328.13287,332.01141,2.7659769,3.8785264,0.49250522,0.49749956,0.95691055,0.04308942,0.59248382,0.59948695,318.00046,1.0557668,4.9161703e-05,4.0573025,1.9220853,0.028447941,306.70312
mol3999,O=[N+]([O-])C=1C=CC=2C(=NC(=C3C=CC(C=C3)=C3N=C4C=C([N+](=O)[O-])C=CC4=C3OC(=O)C)C=2OC(=O)C)C=1,280,17,0.47058824,0.8888889,9,3.8797674,10.206355,4877,65,0,54,92.55249,1.713935,16,8,0.13793103,0,58,16,10,0.1724138,42,0,19.828344,14.773502,11.094117,7.7974348,1,512.43396,38,0,0,26,0,0,0,4,8,0,0,42,27.137098,17.153971,18.117102,10.720346,0,0.32014427,6.3923173,208,1.2347231,2.8954413,-2.8954413,0.094350249,0.095009744,120.94144,64.109032,30.316141,0,0,42.816101,0,24.509808,49.019615,0,0,11.365152,100.00345,0,0.6520167,0.41730097,0.25135058,0.3479833,0.582699,0.096632726,288.89603,184.89803,111.3686,154.18471,258.18271,42.816101,2.8940001,-2.8959999,2.8940001,-2.8959999,0.094333105,0.094958566,0.6520167,0.41730097,0.25135058,0.3479833,0.582699,0.096632726,288.89603,184.89803,111.3686,154.18471,258.18271,42.816101,0.094333105,0.094958566,29.490931,12.474505,6.4285712,20.095856,8.405036,4.2973266,4.4449048,67.24469,28.391312,12.867501,4,0,0,0,18,38.498993,0,0,0,233.79207,159.40096,0,3.625,0,35.175655,69.724205,101.87002,0,67.827202,0,176.43184,0,66.652031,13.32208,83.895439,33.57106,101.87002,34.256145,0,176.43184,21.004423,66.652031,168.96001,0.83875555,443.08075,610.94556,4.4000001,0.29177731,-300.37656,-2324.4956,97.624222,-9.0083704,9.0083704,-3.5759799,123.37851,51.149731,-9.7301836,60.198734,0.068660982,-19.560349,-1.5158787,8.8934374,0.94119745,4.5838232,69.928917,0.58677167,-301.07343,-2304.717,66.289871,-9.0888901,9.0888901,-3.4388599,0.10668214,17913.35,5.9124765,0.32712537,-273.79596,-2278.0269,35.155991,-9.2103996,9.2103996,-3.6688099,757.65662,447.12616,310.53043,501.45438,256.20224,1293.9832,899.29614,136.59572,394.68698,0.59014356,0.40985644,0.66184914,0.33815086,1.7078755,1.1869442,480.44394,1.1978879,0.013671856,5.2260704,2.5349879,0.61106724,427.78125
mol2241,Brc1ccc(cc1)C=CC(=O)c1ccc(Cl)cc1,167.5,12,0.5,1,6,3.2977488,7.9950981,702,23,12,28,42.783298,1.527975,10,3,0.10344828,12,29,2,4,0.13793103,15,0,11.779606,8.2735023,6.5564694,4.8034182,1,321.60098,18,0,1,15,1,0,0,0,1,0,0,19,12.957819,9.957819,8.6478672,6.9158163,0,0.52150291,5.2479277,88,1.645624,0.89677095,-0.89677095,0.2074988,0.32035029,8.9804935,42.653858,0,8.458519,0,0,0,87.992867,109.9715,0,0,0,13.566921,0,0.95005262,0.77876461,0.0499474,0.0499474,0.22123536,0,258.05725,211.5313,13.566921,13.566921,60.092873,0,0.89700001,-0.89899999,0.89700001,-0.89899999,0.20735785,0.31924361,0.95005262,0.77876461,0.0499474,0.0499474,0.22123536,0,258.05725,211.5313,13.566921,13.566921,60.092873,0,0.20735785,0.31924361,14.409972,6.9632001,4.5659928,12.31271,5.8910327,3.8346624,4.0296984,39.09993,13.60007,7.9143744,1,0,0,0,16,13.566921,0,0,0,242.48077,8.458519,0,5.0981998,0,5.6876111,0,0,30.233366,0,0,165.34438,17.643185,85.102737,8.0022497,23.862217,0,0,6.37115,6.5557108,158.78867,23.330795,85.102737,17.07,0.89995587,271.62418,357.35196,5.4549999,3.1446269,-134.60147,-739.51935,36.214088,-9.4012299,9.4012299,-0.75576001,55.023285,5.9431949,0.4442127,36.866543,0.071597062,-2.2189384,0.78182906,2.6794689,0.076533414,8.6806526,36.422329,2.8878999,-133.63458,-732.48743,29.82552,-9.46068,9.46068,-0.80419999,0.59109426,6702.3223,4.5651383,2.9744112,-125.46938,-726.03827,37.066818,-9.5693398,9.5693398,-0.76490003,515.7074,195.22371,320.48367,498.85159,16.855789,175.11568,288.11484,125.25996,112.99915,0.37855521,0.62144482,0.9673152,0.032684792,0.33956403,0.55867887,293.45529,1.2197015,0.089807667,3.4966879,1.2789743,1.0478849,263.67188
mol1471,O=[N+]([O-])c1ccc(cc1)CCOC(C)=C(C#N)c1ccccc1,137.5,14,0.5,1,7,3.6070812,8.710783,1424,32,12,39,60.31715,1.5465935,16,8,0.2,12,40,2,9,0.22499999,25,1,12.729538,10.610366,7.1407657,5.8356042,0,308.33701,23,0,0,18,0,0,0,2,3,0,0,24,16.65649,12.372033,11.113392,8.0100031,0,0.43892586,5.5849624,110,1.6496671,1.5205233,-1.5205233,0.17832114,0.22861627,45.836739,76.565636,20.299505,0,0,6.6995511,0,31.86607,85.784325,0,17.742489,0,33.931049,2.503756,0.86572093,0.53490698,0.11342311,0.1342791,0.46509305,0.020855989,278.09476,171.8277,36.434803,43.134354,149.40143,6.6995511,1.523,-1.52,1.523,-1.52,0.17793828,0.22894737,0.86572093,0.53490698,0.11342311,0.1342791,0.46509305,0.020855989,278.09476,171.8277,36.434803,43.134354,149.40143,6.6995511,0.17793828,0.22894737,19.326389,10.095734,6.094183,13.248478,6.7908998,4.0405231,3.9116995,46.954689,21.323313,8.8815889,1,0,0,0,17,17.742489,0,0,0,240.50504,51.592876,0,4.108654,0,7.0856161,10.999887,119.52237,6.37115,24.111834,0,161.97423,0,36.082764,8.74014,18.085505,31.059357,50.935009,28.216324,5.9423227,177.65706,20.926258,33.326015,78.839996,0.73399323,321.22913,420.08154,4.165,3.4063613,-168.90143,-1119.3308,52.029751,-9.6183901,9.6183901,-1.22806,65.934875,6.0929499,-0.67577177,44.387653,0.031830311,-7.6290874,0.85882133,4.7702165,0.47574416,9.7934084,45.063423,3.6089725,-169.2281,-1112.6288,65.282227,-9.5757198,9.5757198,-1.42905,0.78228974,5528.7261,4.2344766,3.6065197,-155.22835,-1097.2898,45.898621,-9.79286,9.79286,-1.313,561.50714,315.76312,245.74405,470.85367,90.653488,480.90723,373.53094,70.019081,107.3763,0.56234926,0.43765077,0.83855325,0.16144672,0.85645789,0.66522914,345.17441,1.0193485,0.11473241,3.3385036,2.0490015,1.1308237,302.48438
mol2550,O=[N+]([O-])c1ccc(NN=C2C=CCC2C)c([N+](=O)[O-])c1,180,10,0.5,1,5,3.1892989,8.3440504,854,28,6,32,57.960899,1.8112781,12,5,0.15151516,6,33,4,6,0.18181819,23,0,10.645843,7.1712084,5.9172883,4.0425644,0,276.25198,20,0,0,12,0,0,0,4,4,0,0,21,14.698306,8.1293917,9.4860706,5.1935067,0,0.48464775,5.3923173,100,1.8679261,1.6453558,-1.6453558,0.18038468,0.15700389,37.847221,48.337452,6.6995511,8.6190128,0,13.399102,0,33.211121,31.002581,0,13.296394,0,67.862099,0,0.68778658,0.55853409,0.26073277,0.31221342,0.44146594,0.051480651,179.01334,145.37219,67.862099,81.2612,114.90234,13.399102,1.645,-1.6440001,1.645,-1.6440001,0.18054712,0.15693431,0.68778658,0.55853409,0.26073277,0.31221342,0.44146594,0.051480651,179.01334,145.37219,67.862099,81.2612,114.90234,13.399102,0.18054712,0.15693431,16.371881,7.3198571,4.25,11.755104,5.1557903,2.9516194,3.0303426,36.729515,16.290483,6.8922567,1,0,0,1,10,9.4210396,0,0,9.4210396,134.52402,94.660301,0,2.8669,0,34.816208,0,101.87002,4.4107962,16.663008,0,88.215919,18.868406,41.596256,7.3729501,14.171232,16.663008,106.28081,0,26.158472,107.08433,2.7567475,33.326015,116.03,0.84126151,260.27454,328.37827,2.6860001,8.8536577,-164.91245,-985.15906,82.157677,-9.2061501,9.2061501,-1.58957,56.228832,17.630878,-9.5068541,31.101915,0.0008116698,-8.5860825,1.2868354,3.5693345,2.4834015,2.639056,40.608768,7.4961934,-165.3161,-979.78168,99.156792,-9.8695097,9.8695097,-1.5977401,1.1448543,3896.49,3.755641,8.6498623,-148.44225,-960.70197,52.17485,-9.1602898,9.1602898,-1.62912,480.72046,249.61835,231.1021,318.17035,162.55011,410.62219,379.93185,18.516249,30.690332,0.51925886,0.48074114,0.66186148,0.33813855,0.85418081,0.79033846,277.17148,1.1388166,0.022662088,3.5226779,1.6890013,0.53030151,242.57812
mol2804,O=[N+]([O-])c1ccc(cc1)C=C1CC(C)CC(=Cc2ccc([N+](=O)[O-])cc2)C1=O,192.5,16,0.5,1,8,3.7334242,9.2958584,2294,43,12,46,73.176895,1.5908021,18,5,0.10416666,12,48,5,7,0.14583333,31,0,15.200735,12.265066,8.7800226,7.3983884,1,378.384,28,0,0,21,0,0,0,2,5,0,0,30,20.258783,14.104083,13.329408,9.7759895,0,0.38983503,5.9068904,144,1.4838566,1.7971489,-1.7971489,0.15088369,0.15987988,87.559784,50.709927,0,8.458519,0,13.399102,0,95.349129,18.747677,0,0,0,81.429016,0,0.73336911,0.54976547,0.22895627,0.26663089,0.45023453,0.037674632,260.82504,195.52582,81.429016,94.828117,160.12733,13.399102,1.8,-1.795,1.8,-1.795,0.15055555,0.15988858,0.73336911,0.54976547,0.22895627,0.26663089,0.45023453,0.037674632,260.82504,195.52582,81.429016,94.828117,160.12733,13.399102,0.15055555,0.15988858,22.68,10.346939,6.25,15.881892,7.1418777,4.2698908,4.0509472,55.172276,23.147726,10.295803,1,0,0,0,20,13.566921,0,0,0,238.20915,89.719719,0,4.9689999,0,19.858843,23.862217,101.87002,10.781946,6.37115,0,141.14548,73.023178,38.839512,10.55518,38.033447,0,106.28081,12.7423,5.513495,178.88228,40.97398,33.326015,108.71,0.77698541,355.65317,486.98984,5.039,1.2341596,-214.43007,-1495.4891,39.03611,-10.39689,10.39689,-1.45935,83.109787,9.934617,-3.8346863,59.135368,0.0041560526,-9.2603006,2.4104931,4.9621687,0.30742228,6.6629863,62.970055,2.0768125,-214.88261,-1478.5151,68.651108,-10.4389,10.4389,-1.5439399,0.39246553,10929.925,5.3745513,1.4627306,-197.37184,-1465.2007,13.18717,-10.5401,10.5401,-1.5135,634.92603,365.22357,264.04779,438.69385,196.23222,657.4024,473.96579,101.17577,183.43663,0.57522219,0.41587171,0.69093686,0.30906311,1.0353999,0.7464897,386.45493,1.0793144,0.060665958,4.5489473,1.4351529,1.1204267,350.57812
mol401,S(Cc1ccccc1)C(SCc1ccccc1)=C(C#N)C#N,81.5,12,0.5,1,6,3.3507519,8.6306381,1175,28,12,36,53.75568,1.4932134,14,8,0.21621622,12,37,1,9,0.24324325,22,2,13.531633,10.187716,8.6824837,5.2784739,0,322.45599,22,0,0,18,0,0,0,2,0,0,2,23,15.62311,12.208896,10.830029,7.5993195,0,0.4530769,5.523562,102,1.7652307,1.2787863,-1.2787863,0.11553227,0.14865467,38.416294,48.814522,42.807552,0,0,0,0,4.4170794,122.54904,39.521236,35.484978,0,0,0,1,0.60833079,0,0,0.39166921,0,332.01071,201.97234,0,0,130.03838,0,1.281,-1.278,1.281,-1.278,0.11553474,0.14866979,1,0.60833079,0,0,0.39166921,0,332.01071,201.97234,0,0,130.03838,0,0.11553474,0.14866979,18.340265,10.714286,6.5743942,14.11992,8.1383066,4.9450655,5.2232838,49.015102,21.184898,9.7076244,2,0,0,0,20,35.484978,0,0,0,286.56058,0,0,5.1887679,0,0,0,95.322205,6.37115,3.185575,0,176.43184,0,98.906212,9.4138002,0,62.118713,0,42.760216,0,210.89897,0,64.439079,47.580002,0.74766374,332.01071,431.28482,4.8930001,3.1119061,-142.97316,-940.8078,139.35159,-8.7854605,8.7854605,-1.77661,49.612564,2.9521916,0.44009379,36.547508,0.0047371872,-1.2980219,-0.89229923,4.3328772,0.12483454,6.6675467,36.107414,3.0398092,-146.05148,-943.36597,124.44688,-9.5632896,9.5632896,-1.6501,0.37026995,5494.4336,4.127872,2.9723165,-131.87106,-915.46252,157.96088,-9.2418299,9.2418299,-2.0019801,584.79535,286.42734,298.36801,584.79535,0,366.91345,381.3143,11.94065,14.400868,0.48979074,0.51020926,1,0,0.62742192,0.65204746,357.54013,1.0177631,0.024807861,4.1357279,2.0957112,0.6513983,316.82812
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mol1230,c1ccc(cc1)C=Cc1ccccc1,126,9,0.44444445,0.80000001,5,2.948199,7.2638764,343,15,12,26,25.888914,0.99572748,12,2,0.074074075,12,27,1,3,0.11111111,14,0,7.9282031,7.9282031,4.7320509,4.7320509,0,180.25,14,0,0,14,0,0,0,0,0,0,0,15,9.6399822,9.6399822,6.9494896,6.9494896,0,0.61744827,4.9068904,66,1.6164044,0.74471855,-0.74471855,0.083738327,0.082881019,0,51.184631,0,0,0,0,0,4.4170794,147.05885,0,0,0,0,0,1,0.74743664,0,0,0.25256336,0,202.66055,151.47592,0,0,51.184631,0,0.74400002,-0.74599999,0.74400002,-0.74599999,0.083333336,0.083109923,1,0.74743664,0,0,0.25256336,0,202.66055,151.47592,0,0,51.184631,0,0.083333336,0.083109923,10.515555,5.7777777,3.5918367,6.7662554,3.5759575,2.1572459,1.7282743,32.641518,13.118484,6.0902848,0,0,0,0,14,0,0,0,0,194.11902,0,0,3.8570001,0,0,0,0,6.37115,0,0,176.43184,35.286369,0,6.1812,0,0,0,6.37115,0,176.43184,35.286369,0,0,0.62848568,202.66055,286.80048,4.8518,0.0046904157,-84.837029,-470.91309,60.92915,-8.4927301,8.4927301,-0.47332999,42.623837,3.4192233,0.33072934,35.435444,5.7805239e-05,-0.60604364,0.44981104,3.1624703,0.70777154,0.15682942,35.104713,0.0036055513,-84.906029,-468.1543,63.566959,-8.4088697,8.4088697,-0.53004003,0.00040482794,2115.0894,3.4255216,0.024372116,-79.888428,-462.71066,61.809391,-8.6372204,8.6372204,-0.60007,415.33063,207.84103,207.48961,415.33063,0,154.63373,154.78725,0.35143602,0.15351081,0.50042307,0.49957693,1,0,0.37231478,0.37268439,224.4386,0.84106153,7.4822142e-06,3.4900517,1.4345675,0.0095465602,214.3125
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mol3137,O=C=1N=C2C=C(C=CC2=CC=1)C=CC(=O)OCC,209.5,11,0.45454547,0.83333331,6,3.2371359,8.0036659,679,24,0,30,46.129311,1.5376437,12,5,0.16129032,0,31,8,6,0.19354838,23,0,9.920517,8.248559,5.614769,4.2665076,1,242.254,18,0,0,14,0,0,0,1,3,0,0,19,12.957819,9.5436058,8.6858721,5.8064265,0,0.52150291,5.2479277,88,1.7310464,1.2593335,-1.2593335,0.2275741,0.24786599,39.514507,60.039318,12.949531,0,0,14.708499,0,57.720928,24.509808,0,5.6825762,13.566921,13.566921,2.503756,0.81882006,0.48026469,0.12108704,0.18117991,0.51973534,0.060092878,200.41667,117.55091,29.637598,44.346096,127.21185,14.708499,1.26,-1.26,1.26,-1.26,0.22777778,0.24761905,0.81882006,0.48026469,0.12108704,0.18117991,0.51973534,0.060092878,200.41667,117.55091,29.637598,44.346096,127.21185,14.708499,0.22777778,0.24761905,14.409972,6.9632001,4.2666669,9.8362188,4.6353445,2.7877784,2.5330148,36.147514,18.270485,6.8013682,3,0,0,0,11,32.816418,0,0,0,166.54347,36.861336,0,1.8214,0,14.535774,58.724319,20.926258,0,23.156679,0,123.50229,0,33.326015,6.8777499,58.724319,16.78553,0,6.37115,0,123.50229,35.462032,33.326015,55.73,0.74763829,244.76277,324.02567,1.899,6.0032325,-135.42682,-771.2702,-14.6346,-9.8313303,8.6743002,-5.7814999,97.599167,14.063258,-2.3374667,31.771746,0.0075056842,-6.7238946,-4.346561,52.744728,55.086979,3.3584898,34.109211,6.265646,-135.76611,-767.59106,-29.69577,-9.7208099,8.54457,-5.64222,0.71993506,3348.8611,3.7180319,6.1294813,-125.07833,-755.98175,-26.23634,-9.8435898,8.6475401,-5.7380099,474.19321,313.7811,160.41211,406.78528,67.407921,395.36417,202.11926,153.36897,193.2449,0.66171569,0.33828431,0.85784715,0.14215286,0.83376175,0.42623821,263.02914,1.0383936,0.061475419,3.7981517,1.3438939,0.94172269,233.29688
mol2294,[nH0]1[nH0](ccc1)c1cccc(NNc2cccc([nH0]3[nH0]ccc3)c2)c1,170,13,0.46153846,0.85714287,7,3.5495884,8.8450413,1516,31,22,40,58.308701,1.4577174,16,5,0.11627907,22,43,0,5,0.11627907,21,0,12.871758,10.082904,7.6060767,4.9760675,1,316.36798,24,0,0,18,0,0,0,6,0,0,0,27,16.192024,12.208896,11.882143,7.2659864,0,0.44886449,5.7548876,126,1.2100587,1.6280689,-1.6280689,0.090323053,0.14730491,80.382767,73.11451,17.238026,0,0,0,0,98.03923,24.509808,0,18.842079,7.7507091,0,0,0.97576976,0.46624723,0.02423027,0.02423027,0.53375274,0,312.1264,149.14183,7.7507091,7.7507091,170.73529,0,1.628,-1.628,1.628,-1.628,0.090294838,0.14742015,0.97576976,0.46624723,0.02423027,0.02423027,0.53375274,0,312.1264,149.14183,7.7507091,7.7507091,170.73529,0,0.090294838,0.14742015,17.415638,8.5895061,4.6011772,11.488648,5.5537062,2.9321513,2.658524,48.948689,21.451311,9.2985773,2,0,0,2,14,18.842079,0,0,18.842079,239.28297,26.798204,0,3.497,0,72.655617,0,0,0,0,0,250.80276,0,5.513495,9.4373398,0,36.879158,0,0,46.803448,245.28928,0,0,59.700001,0.72616261,319.87714,435.67099,2.3299999,2.9398038,-163.02678,-1115.5573,251.68532,-8.7764902,8.7764902,-0.32249999,68.694473,11.017908,-2.1831117,43.286213,0.0042667533,-2.3826997,1.163928,4.8274598,0.25575808,8.3947029,45.469322,1.1843196,-163.28378,-1114.8065,194.21875,-8.7521296,8.7521296,-0.40827,0.45276535,7494.2231,4.867064,1.707063,-145.17586,-1083.9736,186.50813,-8.8841295,8.8841295,-0.61865002,600.40057,395.84567,204.55493,594.08698,6.3136177,644.43677,333.01544,191.29073,311.4213,0.65930259,0.34069741,0.98948431,0.010515675,1.0733446,0.55465537,348.12613,1.0230687,0.041133855,4.8269434,1.3657027,0.97897571,309.23438
mol3089,O=C(OC1CCC2(C)C(C1)CC1(OCCO1)C1C3CCC4(OCCO4)C3(C)CCC12)C,207.5,13,0.46153846,0.85714287,7,3.3575535,9.6432819,2302,66,0,69,90.460762,1.3110255,38,5,0.067567565,0,74,1,5,0.067567565,73,0,19.321522,16.872032,12.550219,9.93507,1,434.573,31,0,0,25,0,0,0,0,6,0,0,36,21.484917,16.949383,14.820481,10.012421,0,0.38402861,6.1699252,190,1.3562239,2.4059126,-2.4059126,0.10777443,0.14382643,159.8465,103.09857,0,2.2170887,0,14.708499,0,52.207878,37.495354,0,0,0,13.566921,12.518781,0.89689571,0.29264787,0.065929659,0.10310429,0.70735216,0.037174631,354.86539,115.78893,26.085701,40.794201,279.87067,14.708499,2.402,-2.405,2.402,-2.405,0.10782681,0.14386694,0.89689571,0.29264787,0.065929659,0.10310429,0.70735216,0.037174631,354.86539,115.78893,26.085701,40.794201,279.87067,14.708499,0.10782681,0.14386694,21.527779,7.2479172,2.9037037,20.895187,7.0277486,2.8133967,4.7369719,74.150131,52.079865,11.420785,5,0,0,0,24,23.581945,0,0,0,322.43698,17.212255,0,4.0569,0,7.7454643,85.330307,83.705032,17.643185,0,0,0,150.94725,99.978043,11.1934,78.861656,0,17.643185,6.4686494,0,150.94725,91.4505,99.978043,63.220001,0.72947389,395.65961,595.7348,5.5240002,2.0918286,-244.97102,-2337.4946,-288.58206,-9.8534403,9.8534403,1.18805,121.0477,28.12635,-5.4676061,45.034508,1.7322735e-07,-2.4599712,0.54484588,11.500274,0.1124821,35.841721,50.502113,2.1474552,-245.80251,-2289.2544,-220.92535,-10.36485,10.36485,0.98659998,0.30900842,7985.8931,4.2867718,2.1426284,-230.33821,-2302.2837,-266.15723,-10.27137,10.27137,1.07994,656.29681,564.67334,91.623466,596.83893,59.457851,1356.3453,220.35443,473.04987,1135.9908,0.86039323,0.13960676,0.90940404,0.090595976,2.0666645,0.33575425,447.43021,1.0158767,0.10548164,3.8303583,2.00019,1.2440214,427.78125
mol3811,Clc1ccc(cc1)C=N[nH0]1c(S)[nH0][nH0]c1C(F)(F)F,256,10,0.5,1,5,3.1541259,8.1847162,744,26,11,25,54.612461,2.1844985,6,4,0.15384616,11,26,1,5,0.1923077,14,0,10.785033,5.3867512,5.7173824,2.3600423,1,306.69901,19,0,0,10,1,3,0,4,0,0,1,20,14.043606,6.3449349,8.876029,3.3299165,0,0.5023343,5.321928,98,1.8400055,1.4655216,-1.4655216,0.30989152,0.12504774,4.5197463,38.072845,7.7810974,0,13.166624,11.190562,9.0455017,26.718348,54.091755,45.205067,45.146946,0,0,0,0.86897749,0.67138594,0,0.13102254,0.32861409,0.13102254,221.53581,171.16212,0,33.402691,83.776375,33.402691,1.464,-1.467,1.464,-1.467,0.31010929,0.12474438,0.86897749,0.67138594,0,0.13102254,0.32861409,0.13102254,221.53581,171.16212,0,33.402691,83.776375,33.402691,0.31010929,0.12474438,15.39,6.1854935,3.9861591,12.846646,5.107935,3.2641449,3.4536753,32.751759,16.168242,6.7769866,3,0,0,0,13,28.263119,0,0,0,195.99963,24.357187,0,3.2309999,0,35.102585,17.214357,0,5.513495,63.463196,7.7595162,74.073341,0,84.028984,6.7178001,0,96.645935,8.4525948,5.513495,3.5006065,70.572739,0,102.47012,81.870003,1.0087824,254.93849,304.02887,4.0307598,5.7425609,-182.61388,-951.89294,-8.3591204,-9.4572897,9.4572897,-1.46719,42.163204,6.6238403,4.6710935,27.485317,0.13560162,-3.6697588,0.51029539,1.4347057,0.38427535,5.973444,22.814224,5.7935042,-182.65021,-950.46497,-52.579788,-10.00875,10.00875,-1.61701,0.6253351,4371.5103,3.7753704,6.3000736,-162.51709,-910.31152,-34.44981,-9.6627598,9.6627598,-1.71014,474.94125,141.01883,333.92242,451.35114,23.590113,206.45157,489.8642,192.90358,283.41263,0.29691848,0.70308155,0.95033044,0.049669541,0.43468866,1.0314206,266.04962,1.3266245,0.054300319,3.0461156,1.7139428,0.70981896,231.1875
mol3520,O=[N+]([O-])c1ccc(NN=C2CCC3CCC2(C)C3(C)C)c([N+](=O)[O-])c1,232.5,11,0.45454547,0.83333331,6,3.3359575,8.9942465,1498,47,6,47,77.471313,1.6483258,22,7,0.14285715,6,49,3,8,0.1632653,40,0,14.612462,11.137828,8.4250364,6.5503125,1,346.38699,25,0,0,17,0,0,0,4,4,0,0,27,18.405413,11.836499,11.664539,7.3719749,0,0.42433795,5.7548876,138,1.6296486,1.8170286,-1.8170286,0.16334188,0.14217018,95.7314,33.107128,6.6995511,8.6190128,0,13.399102,0,47.060158,56.243034,0,3.8753545,9.4210396,67.862099,0,0.73486114,0.53933346,0.22596227,0.26513889,0.46066657,0.039176613,251.33565,184.46169,77.283134,90.682236,157.5562,13.399102,1.821,-1.818,1.821,-1.818,0.1630972,0.14191419,0.73486114,0.53933346,0.22596227,0.26513889,0.46066657,0.039176613,251.33565,184.46169,77.283134,90.682236,157.5562,13.399102,0.1630972,0.14191419,19.753086,7.197279,3.453032,15.768056,5.6878119,2.7083189,3.5874295,52.197445,27.222553,9.0139179,1,0,0,1,15,9.4210396,0,0,9.4210396,209.14941,94.660301,0,4.5071998,0,34.816208,0,101.87002,4.4107962,16.663008,0,52.929554,75.473625,108.24829,9.4654503,14.171232,16.663008,106.28081,0,26.158472,128.40317,2.7567475,99.978043,116.03,0.7827428,342.01788,442.52979,4.3449998,8.6704855,-198.70174,-1476.9912,47.262199,-9.3404703,9.3404703,-1.50814,94.976677,22.240505,-9.9501295,50.197731,0.12655641,-7.6846018,1.5335181,8.14118,2.4286559,12.737185,60.147861,7.555263,-199.20514,-1462.1683,92.44989,-9.9359198,9.9359198,-1.7250201,1.1284288,6016.8115,4.167757,8.1890068,-180.87875,-1447.8298,18.09123,-9.3687201,9.3687201,-1.57548,552.52295,325.74774,226.77516,391.32724,161.19568,593.18665,412.27725,98.972588,180.90941,0.58956426,0.41043577,0.70825523,0.2917448,1.0735965,0.74617225,346.20688,1.0761015,0.091467373,3.6345613,1.6935252,1.0992212,321.89062
mol4051,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NNC(=O)c1[nH0]cccc1)C,289,14,0.5,1,7,3.5515983,9.5335169,2446,52,18,48,76.22274,1.5879737,18,7,0.13725491,18,51,4,8,0.15686275,29,0,16.110905,13.005553,9.2584038,6.7767091,0,398.422,30,0,0,23,0,0,0,4,3,0,0,33,21.087212,15.38854,14.575387,9.6185913,0,0.37824166,6.044394,158,1.4354911,2.4489679,-2.4489679,0.11846568,0.14632882,31.750612,86.215729,6.6995511,8.6190128,10.324173,25.899061,0,80.022194,85.784325,0,9.4210396,3.8753545,32.816418,7.7675405,0.79269379,0.56446475,0.11423402,0.20730622,0.43553522,0.093072198,308.51248,219.68687,44.459312,80.682549,169.50815,36.223236,2.448,-2.45,2.448,-2.45,0.11846405,0.14612246,0.79269379,0.56446475,0.11423402,0.20730622,0.43553522,0.093072198,308.51248,219.68687,44.459312,80.682549,169.50815,36.223236,0.11846405,0.14612246,23.168043,10.744802,5.1679688,15.440465,7.0516086,3.354784,3.6293371,59.288273,25.553726,11.316574,5,0,0,2,16,42.237457,0,0,9.4210396,243.82697,61.155785,13.566921,3.8348999,21.012543,30.059845,23.862217,25.385227,29.804539,19.848583,0,234.17599,0,38.839512,11.4391,47.724434,33.448536,46.39777,9.1278973,10.756924,228.93257,13.274315,33.326015,94.889999,0.75141472,389.19501,530.22913,3.408,10.371758,-215.86275,-1702.0693,54.391411,-8.9129696,8.9129696,-1.07042,128.26256,11.899728,4.5357976,74.088089,0.2010491,-10.085026,2.7656424,6.5420103,1.4360495,32.766048,69.552292,9.7656841,-216.26959,-1691.8584,19.65049,-9.0338697,9.0338697,-1.0615799,1.4709705,7012.3335,4.1952672,10.398233,-196.41757,-1664.3938,23.961849,-8.7691202,8.7691202,-1.16671,670.74188,378.60077,292.14111,558.69025,112.05167,926.81464,715.74573,86.459633,211.06891,0.56445074,0.43554926,0.83294368,0.16705631,1.3817754,1.0670956,407.33597,1.0683345,0.25429422,3.6660771,2.0116155,1.8487144,372.9375
mol2729,S=C(N)C(C#N)=Cc1ccc(N(C)C)cc1,188.5,9,0.44444445,0.80000001,5,3.0391102,7.671484,484,21,6,29,45.001293,1.5517688,13,7,0.24137931,6,29,2,8,0.27586207,20,1,10.083274,7.3867512,5.1414061,2.8987174,0,231.323,16,0,0,12,0,0,0,3,0,0,1,16,12.129392,8.552042,7.5409126,4.1910715,0,0.54356444,5,74,2.3273554,1.0827705,-1.0827705,0.11368158,0.28721067,32.291866,43.834976,48.622536,0,0,0,0,94.126244,24.509808,0,17.742489,0,0,6.6511192,0.97516191,0.53413314,0.024838088,0.024838088,0.46586686,0,261.12793,143.02966,6.6511192,6.6511192,124.74938,0,1.079,-1.082,1.079,-1.082,0.11399444,0.28743067,0.97516191,0.53413314,0.024838088,0.024838088,0.46586686,0,261.12793,143.02966,6.6511192,6.6511192,124.74938,0,0.11399444,0.28743067,14.0625,6.6666665,4.4236112,10.777512,5.0105963,3.2762032,3.3751099,35.988308,17.331692,6.8495116,2,0,0,1,10,49.126999,0,0,17.742489,171.55798,15.375164,0,1.717684,36.0215,0.71334887,0,47.661102,3.185575,68.97995,0,70.572739,17.643185,47.948776,7.1145401,0,31.059357,3.1243138,22.972897,35.653934,70.572739,18.356533,110.9864,85.139999,0.72818202,267.77905,317.67194,1.04,9.0976143,-109.64337,-652.33398,99.88089,-8.4678297,8.4678297,-0.76376998,59.318962,11.418435,1.0416096,31.149115,0.033180688,-1.5887808,0.96187717,2.5048461,0.23758933,13.25151,30.107504,8.3092947,-111.2644,-650.30103,104.94323,-8.7926598,8.7926598,-0.81375998,0.44139433,2677.821,3.4023688,9.657486,-99.396248,-632.89636,109.42169,-8.5212002,8.5212002,-1.2808599,463.56149,309.19366,154.36783,457.7258,5.8356934,333.61996,167.02599,154.82584,166.59398,0.666996,0.333004,0.9874112,0.012588822,0.71968871,0.36031032,268.80792,0.99333549,0.10339715,3.1137373,1.3589679,1.0012356,232.875
mol4103,O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)OCCNc1[nH0]c[nH0]c2[nH0]([nH0]cc21)C,299,14,0.5,1,7,3.6888678,9.2948875,2346,43,15,41,77.789299,1.8972999,13,9,0.20930232,16,43,3,9,0.20930232,24,0,14.433736,8.8009653,7.8413439,3.270726,0,387.31198,28,0,0,15,0,0,0,7,6,0,0,30,20.258783,9.9911995,13.363081,4.357738,0,0.38983503,5.9068904,144,1.4167638,2.7388301,-2.7388301,0.10744621,0.11324028,82.267754,82.017578,45.31189,11.190562,0,28.107601,0,0,0,0,9.4210396,11.365152,81.56591,2.503756,0.6507647,0.29641128,0.26977944,0.3492353,0.70358872,0.079455838,230.20882,104.85586,95.434814,123.54242,248.89539,28.107601,2.7360001,-2.7360001,2.7360001,-2.7360001,0.10745614,0.11330409,0.6507647,0.29641128,0.26977944,0.3492353,0.70358872,0.079455838,230.20882,104.85586,95.434814,123.54242,248.89539,28.107601,0.10745614,0.11330409,22.68,10.346939,5.7956104,15.823056,7.1142836,3.9437106,4.0203466,47.580311,24.877691,9.2208672,4,0,0,1,12,34.353111,0,0,5.6825762,181.24609,120.85458,0,1.8078001,0,91.938087,10.999887,141.23586,27.047791,0,0,91.217712,0,40.738602,9.5108004,49.033337,52.010635,101.87002,3.185575,30.14044,86.929436,47.111301,32.897186,173.57001,0.88748217,353.75125,436.41666,0.93553001,4.348248,-236.80913,-1576.0708,73.886841,-9.1813498,9.1813498,-2.0773399,60.994484,16.481501,-14.709466,39.283142,0.065379143,-11.32868,1.954408,3.2964828,1.0314456,-0.086427778,53.992607,4.1103101,-237.43356,-1557.0662,57.071018,-9.3336496,9.3336496,-2.1340599,0.90586323,10127.226,5.1134586,4.5456357,-211.07375,-1535.2806,13.53567,-9.1145897,9.1145897,-2.1115699,615.1886,408.39059,206.79799,400.4155,214.7731,1117.3567,565.79932,201.59261,551.55737,0.66384619,0.33615381,0.65088248,0.34911749,1.8162831,0.91971684,368.17935,1.2456892,0.021416603,4.8147144,1.6539674,0.70460516,310.92188
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mol1874,S=C(N1CCOCC1)c1ccc2OCOc2c1,154,9,0.44444445,0.80000001,5,2.9572878,7.864327,519,24,6,30,51.326565,1.7108855,13,2,0.0625,6,32,1,2,0.0625,25,0,10.164289,7.2675848,6.0194173,2.9880338,0,251.306,17,0,0,12,0,0,0,1,3,0,1,19,11.664926,7.9662552,8.3433371,3.7996597,0,0.56150466,5.2479277,90,1.5684507,1.4398389,-1.4398389,0.11114509,0.26198635,43.446194,68.291061,48.301552,21.201273,0,0,0,35.393959,12.254904,0,0,0,0,7.5112681,0.96822649,0.23333369,0.031773526,0.031773526,0.76666629,0,228.88895,55.160133,7.5112681,7.5112681,181.24008,0,1.437,-1.438,1.437,-1.438,0.11134308,0.26216969,0.96822649,0.23333369,0.031773526,0.031773526,0.76666629,0,228.88895,55.160133,7.5112681,7.5112681,181.24008,0,0.11134308,0.26216969,12.055402,5.3254437,2.5599999,10.856484,4.7624998,2.2767205,3.0414121,36.194309,23.079691,6.6762195,2,0,0,0,9,33.888268,0,0,0,162.65843,30.600164,0,1.1950001,21.999775,3.8376627,10.999887,101.71578,3.185575,0,0,52.929554,0,55.678886,6.6658001,10.999887,25.12409,0,13.672431,0,52.929554,102.42913,45.192028,63.02,0.80522692,236.40021,312.09338,0.93300003,3.6787624,-133.3963,-799.32874,-45.997169,-8.4730301,8.4730301,-0.49072,59.506977,9.9360323,2.8152223,35.486725,0.004227282,-3.6631262,1.1685431,4.1780658,0.14062926,8.7333841,32.671501,2.9261053,-135.26553,-798.25732,-57.858669,-8.96453,8.96453,-0.59829998,0.43039358,2626.4004,3.2328017,4.484786,-123.55881,-781.2926,2.4767699,-8.66362,8.66362,-0.91741002,446.75916,361.39359,85.36557,400.6658,46.093342,519.32257,122.75569,276.02802,396.56689,0.80892259,0.19107738,0.89682734,0.10317269,1.1624218,0.27476928,253.65306,1.1010875,0.13695465,3.0236409,1.2953153,1.1189704,228.23438
mol981,O=C(Oc1ccc(cc1)C=CC(=O)c1ccccc1)c1ccccc1OC,114.5,16,0.5,1,8,3.8122294,9.1660967,2252,39,18,45,60.032814,1.3340626,18,8,0.17021276,18,47,3,9,0.19148937,26,0,14.793247,13.160254,8.3989534,6.9700847,1,358.39301,27,0,0,23,0,0,0,0,4,0,0,29,19.062267,15.648053,13.169035,10.082483,0,0.40063059,5.8579812,134,1.336399,1.90501,-1.90501,0.15814748,0.18222135,27.206198,95.902527,0,8.458519,0,0,14.708499,63.483059,122.54904,0,0,0,29.637598,2.503756,0.87145025,0.59863889,0.088191591,0.12854975,0.40136114,0.04035816,317.59933,218.17345,32.141354,46.849854,146.27574,14.708499,1.905,-1.906,1.905,-1.906,0.15800525,0.18205667,0.87145025,0.59863889,0.088191591,0.12854975,0.40136114,0.04035816,317.59933,218.17345,32.141354,46.849854,146.27574,14.708499,0.15800525,0.18205667,21.702734,11.253463,6.5,14.711287,7.5037894,4.2813334,4.0885334,55.690273,25.425726,10.54064,2,0,0,0,19,27.133842,0,0,0,279.41147,45.091568,0,4.8105001,21.999775,13.433075,0,0,57.281158,35.383869,0,247.00458,17.643185,10.486856,10.4201,47.724434,21.999775,0,20.043581,0,247.00458,31.07626,35.383869,52.599998,0.71859354,364.44919,498.74231,5.6139998,4.9282327,-193.90108,-1341.389,-40.169991,-9.2174301,9.2174301,-0.60756999,104.03245,17.79423,0.94466919,60.773586,0.072609812,-3.9689939,1.3054781,4.5775924,0.50843441,19.508955,59.828915,4.1094179,-194.3174,-1328.2557,-53.92857,-9.2378597,9.2378597,-0.38326001,0.7528047,10062.874,5.2988458,4.2468767,-181.02299,-1320.0084,-48.100849,-9.3263502,9.3263502,-0.63387001,666.59552,371.82068,294.77484,598.47046,68.125038,708.31836,561.84082,77.045845,146.47755,0.55779058,0.44220945,0.89780152,0.10219847,1.062591,0.84285122,390.04099,1.0385381,0.040765271,5.3844857,1.5705923,1.0871497,345.09375
mol586,BrC=1C=C(Br)C(=NN=C2C3=NC(=O)C=C(N3N=C2N)C(F)(F)F)=C(Br)C=1,93,12,0.5,1,6,3.3822477,9.1142035,1649,44,0,31,68.845177,2.2208123,5,3,0.090909094,0,33,9,5,0.15151516,24,0,16.979494,6.7320509,8.9529858,2.9820509,0,557.92999,26,0,3,13,0,3,0,6,1,0,0,28,19.223249,7.8174729,12.074406,4.0714984,0,0.41210872,5.8073549,142,1.672662,2.1183584,-2.1183584,0.20511559,0.17957403,14.507112,17.300573,0,53.018253,0,12.949531,9.0455017,118.45906,43.624847,28.263119,41.408482,0,13.566921,6.6511192,0.88234752,0.70227814,0.056349915,0.11765251,0.29772186,0.061302587,316.58145,251.97354,20.21804,42.213074,106.82097,21.995033,2.118,-2.115,2.118,-2.115,0.20538244,0.17966904,0.88234752,0.70227814,0.056349915,0.11765251,0.29772186,0.061302587,316.58145,251.97354,20.21804,42.213074,106.82097,21.995033,0.20538244,0.17966904,20.727041,7.7879934,4.3795042,19.716988,7.393137,4.1513095,5.6065531,44.436966,17.863035,9.3626509,5,0,0,1,13,47.512615,0,0,17.742489,229.82806,55.42931,0,3.3280001,32.897186,24.964205,23.862217,0,0,78.696609,0,52.929554,0,182.74261,10.13714,23.862217,114.65668,7.7595162,11.922061,32.897186,52.929554,14.202898,137.86227,95.769997,1.2812512,358.79453,435.45715,6.4647598,7.7134461,-251.72868,-1488.717,57.27005,-9.1730299,9.1087704,-6.4398599,84.029678,41.236481,-0.54986912,37.12019,0.0096055605,-4.2890849,-0.61311477,5.1600003,0.59500128,1.1165196,37.670055,6.8636279,-250.42961,-1490.5125,-2.45926,-9.5189304,9.07481,-6.4063301,0.36783969,11759.42,4.5909557,3.1894615,-228.16005,-1448.7301,13.69174,-9.05966,9.1238804,-6.3190198,584.84534,155.33733,429.508,517.76599,67.079315,329.00446,908.40942,274.17065,579.40497,0.26560411,0.73439586,0.88530415,0.11469583,0.56254953,1.5532473,352.86737,1.6783004,0.010723911,3.9439564,1.7349578,0.40842161,332.4375
mol2609,S1CN(C[nH0]2c1[nH0][nH0]c2c1cccc([N+](=O)[O-])c1)c1ccccc1[N+](=O)[O-],183.2,12,0.5,1,6,3.4302328,9.2255716,1830,45,17,39,75.601364,1.9384965,12,4,0.095238097,17,42,2,4,0.095238097,23,0,14.574036,9.0330153,8.8213425,3.8987174,0,384.37601,27,0,0,16,0,0,0,6,4,0,1,30,18.965891,10.53517,13.041714,5.6161566,0,0.41024774,5.9068904,146,1.4306631,2.1390419,-2.1390419,0.13508506,0.13467132,38.973251,98.791977,0,24.357187,0,13.399102,0,12.254904,68.780235,18.842079,0,0,67.862099,0,0.76326692,0.4886643,0.19769834,0.23673309,0.51133567,0.039034754,261.99963,167.73932,67.862099,81.2612,175.52151,13.399102,2.141,-2.138,2.141,-2.138,0.13498366,0.13470533,0.76326692,0.4886643,0.19769834,0.23673309,0.51133567,0.039034754,261.99963,167.73932,67.862099,81.2612,175.52151,13.399102,0.13498366,0.13470533,20.280001,8.7885342,4.3022122,15.014549,6.4257674,3.1163902,3.5733335,48.869514,23.190483,9.6313944,2,0,0,0,14,18.842079,0,0,0,203.55927,112.31794,0,3.3271999,3.1243138,49.396339,0,118.67475,0,0.69307917,0,146.65897,0,58.500534,9.8617802,14.171232,35.225109,105.68741,0,13.783738,159.15622,16.804737,32.21954,125.59,0.87786561,343.26083,437.85287,4.224,6.9824991,-213.39421,-1526.4967,177.00314,-8.6868496,8.6868496,-1.3514301,92.282951,15.007428,-1.5222589,45.126396,0.45562628,-9.3577538,1.1874563,3.9293723,0.58510351,26.57667,46.648655,7.151741,-215.34526,-1521.0238,139.87105,-9.4195499,9.4195499,-1.42053,0.86607051,5958.4912,3.937223,7.5712972,-191.07533,-1480.1155,116.21312,-9.1594,9.1594,-1.45371,571.14557,267.41089,303.73465,422.11108,149.03444,572.52673,649.38464,36.323742,76.857933,0.46820098,0.53179902,0.73906046,0.26093951,1.0024183,1.1369864,352.09518,1.2115871,0.13727978,3.3141422,1.9469759,1.2279323,317.25
mol3915,ClC1=C(C=CC2=[N+](C)c3ccc(C)cc3C2(C)C)CCCC1=CC=C1N(C)c2ccc(C)cc2C1(C)C.[Cl+3]([O-])([O-])([O-])[O-],268,18,0.94444442,17,1,3.9115376,10.122353,4684,71,12,82,123.46841,1.5057123,40,11,0.12941177,12,85,5,14,0.16470589,68,0,27.190031,22.394823,15.711983,11.504541,0,611.60999,42,0,0,34,2,0,0,2,4,0,0,45,31.197941,24.543242,19.423595,14.358211,0,0.29071587,6.4918532,230,3.4818878e-08,2.4854803,-2.4854803,0.085271485,0.1005016,159.80261,55.45002,23.238689,6.6995511,6.6995511,0,0,169.93221,130.56036,14.74075,0,64.77565,0,0,0.88688833,0.60137576,0.10250944,0.11311168,0.39862424,0.010602243,560.42419,380.00897,64.77565,71.475204,251.89043,6.6995511,2.4790001,-2.487,2.4790001,-2.487,0.085518353,0.10052272,0.88688833,0.60137576,0.10250944,0.11311168,0.39862424,0.010602243,560.42419,380.00897,64.77565,71.475204,251.89043,6.6995511,0.085518353,0.10052272,34.865185,13.387755,7.7037039,30.071415,11.503648,6.6022329,8.2364521,96.279716,53.620281,16.838186,4,0,2,0,32,64.77565,0,14.74075,0,511.85373,26.798204,0,8.3051395,3.1243138,4.6558404,100.00406,0,12.7423,78.422882,0,176.43184,56.605217,244.61823,16.24464,101.90315,0,3.1243138,25.370804,5.513495,233.03706,2.7567475,304.89911,74.529999,0.74287373,631.89941,823.30273,11.503,13.347152,-317.72394,-3050.3809,352.11404,-7.86201,7.86201,-2.0078001,122.09703,42.845966,-10.209599,64.760338,0.35262495,-29.24892,-2.9340625,13.817642,1.2520429,3.2545228,74.969933,17.068077,-316.65964,-2990.3931,431.73618,-8.2800598,8.2800598,-2.4235599,3.5540013,23429.062,6.1892805,15.187986,-293.65802,-3021.7251,17.88571,-8.0488396,8.0488396,-2.8957901,926.26825,556.04102,370.22723,828.14435,98.123871,1378.4257,920.75513,185.81378,457.67056,0.60030234,0.39969763,0.89406538,0.10593462,1.4881495,0.994048,654.47375,1.0407338,0.054110203,5.9856791,2.3249927,1.3923647,587.67188
mol1342,O=C(OC)C=Cc1cccc(c1)C=CC(=O)OC,132,12,0.5,1,6,3.33393,8.006197,725,21,6,32,45.394062,1.4185644,14,8,0.25,6,32,4,10,0.3125,22,0,10.251796,8.6188021,5.2757277,3.6427345,0,246.26199,18,0,0,14,0,0,0,0,4,0,0,18,13.380469,9.9662552,8.6513968,5.2659864,0,0.50325835,5.1699252,80,2.2051139,1.5137752,-1.5137752,0.18915993,0.20821892,74.505119,59.715405,0,0,0,29.416998,0,41.181789,36.764713,0,0,0,27.133842,5.0075121,0.77510905,0.40218359,0.1174219,0.22489092,0.59781641,0.10746902,212.16702,110.08786,32.141354,61.558353,163.63753,29.416998,1.513,-1.5140001,1.513,-1.5140001,0.18902843,0.20805812,0.77510905,0.40218359,0.1174219,0.22489092,0.59781641,0.10746902,212.16702,110.08786,32.141354,61.558353,163.63753,29.416998,0.18902843,0.20805812,16.055555,8.9917355,6.6666665,11.330127,6.2025433,4.5215468,3.9042001,37.183102,21.052898,6.9185371,2,0,0,0,12,27.133842,0,0,0,202.20189,34.424511,0,2.059,0,15.490929,69.724205,0,6.37115,70.767738,0,105.85911,35.286369,0,6.8541999,69.724205,0,0,6.37115,0,105.85911,50.777298,70.767738,52.599998,0.73252934,273.72537,336.18039,3.1129999,0.76082325,-141.63139,-777.55267,-115.98968,-9.6542301,9.6542301,-0.90645999,47.503239,8.7856884,-2.7859159,31.112288,0.023769656,-3.0883391,0.40750822,1.9208864,0.20066033,5.2530999,33.898205,0.90956366,-142.04558,-771.08319,-110.22825,-9.5708199,9.5708199,-0.78555,0.13824458,4609.5518,4.3264394,0.95909387,-132.17708,-763.35413,-109.83318,-9.6951599,9.6951599,-0.94387001,511.8078,352.21552,159.59227,415.04099,96.766808,532.9021,241.62271,192.62326,291.27939,0.68817931,0.31182072,0.81093132,0.18906865,1.0412153,0.47209656,288.77814,0.98937649,0.020184113,4.1675,1.8645881,0.59208006,248.90625
mol4171,Clc1ccc(cc1)c1[nH0][nH0]c(S)[nH0]1N,321.5,8,0.5,1,4,2.7125902,7.3001781,299,19,11,21,40.587181,1.9327229,7,3,0.13636364,11,22,0,3,0.13636364,11,0,8.7039261,4.309401,4.6617603,2.0713673,1,226.69099,14,0,0,8,1,0,0,4,0,0,1,15,10.129392,5.1378284,6.6815405,2.9663265,0,0.61744827,4.9068904,72,1.9138303,1.092461,-1.092461,0.18599622,0.21876718,6.7282863,17.061544,25.019123,11.190562,13.166624,0,0,49.019615,29.581947,45.205067,0,10.389583,0,0,0.88640076,0.64715803,0.050103515,0.11359925,0.35284197,0.063495733,183.80615,134.19621,10.389583,23.556208,73.166138,13.166624,1.092,-1.094,1.092,-1.094,0.18589744,0.21846434,0.88640076,0.64715803,0.050103515,0.11359925,0.35284197,0.063495733,183.80615,134.19621,10.389583,23.556208,73.166138,13.166624,0.18589744,0.21846434,10.515555,4.2448978,2.1728394,9.1699762,3.6597114,1.8569882,2.3971047,28.227551,11.672449,5.7742314,2,0,0,1,8,18.842079,0,0,21.480953,130.92873,24.357187,0,1.3993,32.774666,35.102585,0,0,0,46.80019,0,79.586838,0,39.148643,5.8211398,0,35.102585,0.69307917,0,9.014102,103.3474,0,85.255753,95.529999,0.90328372,207.36235,250.96323,1.798,5.5666146,-108.98508,-554.50317,125.3636,-8.71768,8.71768,-0.77506,28.037567,2.2794521,2.1656234,19.813446,0.032774441,-3.880898,0.018422777,1.932784,0.10034615,3.9606879,17.647823,5.2101889,-109.80202,-553.07513,80.198532,-9.3232002,9.3232002,-0.99448001,0.45839784,2564.6716,3.3635566,6.3016453,-95.606071,-532.50977,105.10088,-9.0532598,9.0532598,-0.92193002,403.66879,158.8483,244.82051,381.70297,21.965815,173.46234,267.83362,85.972214,94.3713,0.39351144,0.60648853,0.94558454,0.054415438,0.4297145,0.66349846,224.19597,1.2075093,0.055171013,2.6665304,1.3457642,0.62632829,187.73438
mol594,Clc1cccc2CC(O)(C)c21,93.5,5,0.40000001,0.66666669,3,2.1262929,6.6318021,138,14,6,20,29.379911,1.4689956,9,2,0.095238097,6,21,0,2,0.095238097,15,0,7.0202646,5.4391575,3.9916773,3.2011237,0,168.623,11,0,0,9,1,0,0,0,1,0,0,12,8.0604782,6.0604777,5.1109905,4.0336399,0,0.71860999,4.5849624,62,2.1162124,0.69672287,-0.69672287,0.30229831,0.55093676,36.756531,12.796158,0,0,10.324173,0,0,33.211121,54.091755,0,0,0,0,7.7675405,0.88323957,0.61356622,0.050130215,0.11676045,0.38643378,0.066630229,136.85556,95.070419,7.7675405,18.091713,59.876862,10.324173,0.69700003,-0.69700003,0.69700003,-0.69700003,0.30272597,0.55093259,0.88323957,0.61356622,0.050130215,0.11676045,0.38643378,0.066630229,136.85556,95.070419,7.7675405,18.091713,59.876862,10.324173,0.30272597,0.55093259,7.6388888,2.2437673,1.024,6.9410062,2.0174868,0.91215193,1.2730353,24.823137,10.258863,4.5204782,1,0,0,1,10,0,0,0,0,131.16119,0,13.566921,2.44137,25.385227,0,0,0,6.37115,18.868406,0,56.430161,0,72.474655,4.5183802,0,25.385227,0,6.37115,3.5006065,71.797958,0,72.474655,20.23,0.79262644,154.94728,212.73955,2.408,1.4319686,-85.384003,-408.67374,1.57332,-9.6157799,9.6157799,0.11569,25.761568,7.0659461,-0.45724693,15.710115,0.00036018147,-0.61082804,-0.70714921,1.9270891,0.040769726,1.765206,16.167362,1.7326102,-84.741524,-405.67767,-15.57995,-9.6745901,9.6745901,-0.21197,0.39617857,863.29559,2.2626708,1.1418735,-78.680023,-399.03192,-6.3544998,-9.4326897,9.4326897,0.043249998,343.32623,188.21469,155.11153,304.6481,38.678104,131.18564,108.11273,33.103165,23.072906,0.54820949,0.45179051,0.88734299,0.11265701,0.38210201,0.31489798,184.26828,1.0630292,0.1482642,2.0446386,1.4075402,0.78728998,158.625
mol1201,OC(c1ccccc1)c1cc(C)cc(C)c1N,124.5,8,0.5,1,4,2.8317878,7.8933635,500,26,12,34,44.883511,1.3201032,17,6,0.17142858,12,35,0,6,0.17142858,23,0,10.143366,9.1188021,5.6896086,5.1427345,0,227.30699,17,0,0,15,0,0,0,1,1,0,0,18,12.413849,10.413849,8.0922241,6.9375238,0,0.54234898,5.1699252,86,1.9950045,1.2608246,-1.2608246,0.16710557,0.30335441,34.500408,34.123089,22.142954,0,10.324173,0,0,44.120975,85.784325,0,0,0,0,14.418659,0.89917946,0.58808225,0.058752254,0.10082055,0.41191775,0.042068291,220.67175,144.32396,14.418659,24.742832,101.09062,10.324173,1.262,-1.26,1.262,-1.26,0.16719493,0.30317461,0.89917946,0.58808225,0.058752254,0.10082055,0.41191775,0.042068291,220.67175,144.32396,14.418659,24.742832,101.09062,10.324173,0.16719493,0.30317461,13.432098,5.7600002,3.0625,9.936574,4.1733589,2.1822677,2.4393463,39.637482,17.924519,7.0404921,1,0,0,2,14,0,0,0,17.742489,186.76904,6.6995511,13.566921,3.06284,58.282413,0,0,0,12.7423,0,0,123.50229,6.4686494,69.408775,7.0943198,0,25.385227,0,19.210949,2.7567475,156.39948,0,66.652031,46.25,0.66791171,245.41458,340.32492,3.2869999,3.026593,-116.30617,-757.0647,-12.92053,-8.2393398,8.2393398,0.12246,60.436069,5.8293862,0.25807056,39.986973,0.023057353,-0.97723186,0.16018052,5.099937,0.52768695,9.3365335,39.728905,3.1181798,-116.53769,-751.03369,-0.74686003,-8.6092396,8.6092396,-0.10402,0.2814672,2141.0667,3.0690835,2.79141,-108.20004,-742.6496,-10.6152,-8.3482304,8.3482304,-0.031569999,463.79834,292.94714,170.85118,418.53409,45.264248,369.69931,215.27249,122.09597,154.42682,0.63162613,0.36837387,0.90240532,0.097594671,0.79711217,0.46415105,273.01175,0.95026767,0.1610166,2.844646,1.7898542,1.1414675,239.20312
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mol474,O=C1OC2(OC1c1ccccc1)CCCCC2,86.5,9,0.44444445,0.80000001,5,2.8772273,7.8782005,497,25,6,33,44.40715,1.3456712,16,1,0.028571429,6,35,1,1,0.028571429,28,0,9.7243805,8.4996357,6.2473397,5.1951408,1,232.27899,17,0,0,14,0,0,0,0,3,0,0,19,11.717332,9.3031187,8.2912235,6.1902699,0,0.56150466,5.2479277,92,1.6612802,1.3256775,-1.3256775,0.22506839,0.24909624,60.056488,25.592316,0,6.013473,0,14.708499,0,19.611166,69.97583,0,0,0,16.070677,2.503756,0.84485811,0.5041734,0.086581096,0.15514189,0.4958266,0.068560801,181.24927,108.16143,18.574432,33.282932,106.37077,14.708499,1.329,-1.326,1.329,-1.326,0.22422874,0.24886878,0.84485811,0.5041734,0.086581096,0.15514189,0.4958266,0.068560801,181.24927,108.16143,18.574432,33.282932,106.37077,14.708499,0.22422874,0.24886878,12.055402,4.9382715,2.4197531,9.8168802,3.9656992,1.9217144,2.2900467,37.714687,22.281313,6.4720068,2,0,0,0,13,16.070677,0,0,0,169.86055,17.212255,0,3.0569999,0,7.7454643,45.861992,0,3.185575,0,0,88.215919,100.81068,0,6.2287002,45.861992,0,0,9.6542244,0,182.55795,7.7454643,0,35.529999,0.72811806,214.53221,319.01282,4.1929998,3.0478122,-128.98576,-817.96075,-110.34458,-9.7319002,9.7319002,0.10801,29.175587,2.3074646,0.46655202,23.171164,0.030107589,-0.81999308,0.18677364,2.5496917,0.34122309,0.93038547,22.704613,2.7158635,-129.3726,-809.72174,-107.32028,-9.62502,9.62502,-0.13021,0.4580645,2129.2637,3.0276785,2.8362315,-120.84426,-804.43927,-107.94081,-9.8090096,9.8090096,-0.0044100001,445.77084,293.02338,152.74748,388.30569,57.465145,389.42807,202.54315,140.27589,186.88492,0.65734082,0.34265918,0.87108815,0.12891185,0.87360597,0.45436609,257.67044,1.0010678,0.10259768,3.0222664,1.4311783,0.96805829,232.03125
mol2852,O=C(O)c1cc(O)c(OC)c(OC)c1,195,7,0.42857143,0.75,4,2.5743871,7.336009,291,21,6,24,36.680855,1.5283689,10,7,0.29166666,6,24,1,7,0.29166666,17,0,7.7738724,5.6547008,3.7807832,1.9047005,0,198.174,14,0,0,9,0,0,0,0,5,0,0,14,10.715178,6.3009648,6.5957541,2.6329932,0,0.59167278,4.8073549,66,2.6517203,1.6647836,-1.6647836,0.17503761,0.2145585,49.995316,36.331627,25.375559,0,20.648346,14.708499,0,24.509808,0,0,0,0,13.566921,20.542593,0.66225785,0.28500438,0.16583885,0.33774218,0.71499562,0.17190331,136.21231,58.61932,34.109512,69.466354,147.05934,35.356846,1.664,-1.663,1.664,-1.663,0.1748798,0.21467228,0.66225785,0.28500438,0.16583885,0.33774218,0.71499562,0.17190331,136.21231,58.61932,34.109512,69.466354,147.05934,35.356846,0.1748798,0.21467228,12.071428,5.1855955,2.75,9.3661032,3.9374435,2.053688,2.6341789,26.517929,15.72207,4.8276067,3,0,0,3,5,0,0,0,0,105.14239,45.091568,40.700764,1.1076,47.385002,7.7454643,0,25.385227,27.047791,70.767738,0,35.286369,0,15.730285,4.8170099,23.862217,47.385002,25.385227,18.915859,0,35.286369,7.7454643,70.767738,75.989998,0.81990528,205.67867,241.70352,1.0087399,3.5193474,-125.39122,-634.00952,-175.1042,-9.3782902,9.3782902,-0.61811,60.02573,13.505015,4.1229811,33.461388,0.072862774,-9.4065475,0.99496096,2.0827172,0.66697705,9.9087868,29.338406,3.1481147,-125.89317,-629.55206,-185.90755,-9.3681498,9.3681498,-0.72356999,0.54312319,1485.6345,2.7379951,3.5134966,-116.58069,-621.33081,-177.74426,-9.4372597,9.4372597,-0.59079999,382.87411,277.59448,105.27962,233.41621,149.45789,461.91724,175.08002,172.31487,286.83722,0.7250281,0.2749719,0.60964221,0.39035779,1.2064468,0.45727828,208.21814,1.1319175,0.077903427,2.1888888,2.0608311,0.61094481,175.07812
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mol2002,s1cccc1C1=Nc2[nH0]([nH0]c(c2)c2sccc2)C(=C1)C(F)(F)F,159,10,0.5,1,5,3.1280067,8.7772255,1115,34,15,31,59.466953,1.9182887,8,3,0.088235296,15,34,2,3,0.088235296,17,0,13.043826,8.1188021,8.339323,3.8153841,0,351.37601,23,0,0,15,0,3,0,3,0,0,2,26,16.026733,9.6209555,11.020988,5.4048314,0,0.46357921,5.7004399,130,1.508094,1.6997159,-1.6997159,0.25557336,0.13452557,20.785675,38.991417,6.6995511,50.7118,0,0,9.0455017,20.624107,49.019615,28.461931,45.146946,5.6825762,0,0,0.94647628,0.54124957,0.020651212,0.05352373,0.4587504,0.032872517,260.44104,148.93518,5.6825762,14.728078,126.23395,9.0455017,1.699,-1.699,1.699,-1.699,0.25544438,0.13478516,0.94647628,0.54124957,0.020651212,0.05352373,0.4587504,0.032872517,260.44104,148.93518,5.6825762,14.728078,126.23395,9.0455017,0.25544438,0.13478516,16.467455,6.3786983,3.2544379,12.78442,4.890944,2.4719486,2.7186036,42.505344,20.214657,8.6017256,2,0,0,0,16,15.103616,0,0,0,223.08192,31.289217,0,5.2107,0,28.955841,0,0,1.3584013,16.78553,0,144.36302,0,109.76363,8.6384001,0,80.105446,7.7595162,1.3584013,9.1998167,137.49113,2.7567475,62.555374,30.18,0.92582762,275.16913,379.52637,3.90976,2.721482,-194.79802,-1175.8538,22.01226,-8.9180603,8.9180603,-1.40168,34.630215,12.098511,0.10493802,21.468033,0.00020229242,-2.4642835,-0.27597174,2.5047224,0.41545624,-1.1652822,21.363096,3.5581148,-197.10446,-1177.3271,-15.38851,-9.04175,9.04175,-1.55884,0.49583012,5568.1733,3.9807997,3.2394152,-176.81679,-1132.7322,-0.45809001,-9.1499701,9.1499701,-1.75669,536.82166,282.74414,254.07751,523.38428,13.43735,480.38229,431.6777,28.66663,48.704601,0.52670032,0.47329968,0.97496867,0.025031313,0.89486384,0.80413616,305.83731,1.1915468,0.0048887511,3.9854336,1.8658471,0.27865994,294.89062
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mol1151,O=C(O)COCCNC(=O)C12CC3CC(CC(C3)C2)C1,122,11,0.45454547,0.83333331,6,3.3133917,8.297286,894,29,0,43,62.684101,1.4577698,23,8,0.17777778,0,45,2,8,0.17777778,43,0,11.76797,9.5960121,7.651207,5.838448,0,281.35199,20,0,0,15,0,0,0,1,4,0,0,22,14.164926,9.7507124,9.5721169,5.931818,0,0.49991596,5.4594316,108,1.4615471,1.9547424,-1.9547424,0.14607999,0.18829064,77.173119,40.54361,14.951293,8.6190128,23.273705,14.708499,0,52.207878,0,0,0,0,27.133842,10.408187,0.71926075,0.33361903,0.13955152,0.28073925,0.66638094,0.14118773,193.4949,89.749908,37.54203,75.524231,179.26923,37.982204,1.956,-1.956,1.956,-1.956,0.14621677,0.18813907,0.71926075,0.33361903,0.13955152,0.28073925,0.66638094,0.14118773,193.4949,89.749908,37.54203,75.524231,179.26923,37.982204,0.14621677,0.18813907,14.917356,6.0117188,3.2766211,13.57038,5.4402189,2.9537561,3.6912918,46.044239,29.635761,7.4070978,4,0,0,3,13,16.070677,0,0,5.6825762,165.89304,27.65803,27.133842,1.4202,18.01075,13.004248,58.724319,85.677322,13.232388,0,0,0,113.21043,0,7.2069502,58.724319,0,56.628365,0,0,113.21043,73.296341,0,75.629997,0.74733472,269.01913,376.47388,1.085,2.3649974,-161.67136,-1114.2506,-201.26347,-10.19017,10.19017,0.87765998,53.917286,12.856003,-2.5877023,33.308384,0.049716827,-4.662106,0.18248945,5.5746493,3.4511998,1.9460437,35.896084,2.5805118,-162.22314,-1104.3566,-166.43822,-10.50734,10.50734,0.82027,0.37376466,4260.5894,3.8914356,2.375664,-150.50479,-1098.1489,-190.52396,-9.7277899,9.7277899,0.88764,509.30551,378.11719,131.18832,368.93573,140.36977,739.59723,256.60437,246.92886,482.99283,0.74241722,0.25758278,0.72438985,0.27561015,1.4521681,0.50383192,297.16849,1.032366,0.10869247,3.3702221,1.4486175,1.1111131,272.53125
mol2589,Clc1ccc(cc1)C=1OC(=O)C(N=1)=Cc1ccccc1,181.5,12,0.5,1,6,3.2924817,8.3212328,873,27,12,30,47.987438,1.5995812,10,2,0.0625,12,32,3,3,0.09375,17,0,11.171106,8.7735023,6.4359336,4.809401,0,283.71399,20,0,0,16,1,0,0,1,2,0,0,22,13.949383,10.53517,9.7203465,6.932653,0,0.49991596,5.4594316,104,1.490081,1.3338071,-1.3338071,0.23887436,0.19273943,6.7282863,42.653858,6.6995511,12.949531,0,0,14.708499,63.483059,90.856468,0,0,5.6825762,16.070677,0,0.85967207,0.67771649,0.083720289,0.14032792,0.32228351,0.056607619,223.37076,176.09277,21.753254,36.461754,83.739731,14.708499,1.335,-1.335,1.335,-1.335,0.23895131,0.19250937,0.85967207,0.67771649,0.083720289,0.14032792,0.32228351,0.056607619,223.37076,176.09277,21.753254,36.461754,83.739731,14.708499,0.23895131,0.19250937,14.917356,6.8400002,3.8144045,10.81487,4.8675213,2.6776109,2.6320803,39.711929,15.54607,7.877461,2,0,0,0,14,19.249496,0,0,0,196.60371,36.861336,0,3.7107999,0,12.560065,34.862103,0,6.37115,19.542276,0,162.28926,17.643185,39.148643,7.8839998,34.862103,16.78553,0,9.1278973,3.5006065,158.78867,30.203249,39.148643,38.66,0.79026592,259.83252,359.0108,4.5380001,2.0360067,-147.65773,-857.53302,28.31004,-9.2937498,9.2937498,-1.29847,56.207417,13.983972,0.43048093,34.51778,0.011455243,-1.0380261,-0.29433176,2.6656573,0.21982954,5.3228831,34.087299,2.1627431,-147.04597,-853.38812,0.14214,-9.30303,9.30303,-1.33964,0.41104236,5269.7944,4.3097935,1.5567405,-135.03406,-838.5321,9.6821203,-9.2649498,9.2649498,-1.32587,513.34314,242.21286,271.13031,452.89621,60.446964,323.35419,361.95895,28.917437,38.604778,0.47183421,0.52816582,0.8822484,0.11775157,0.62989867,0.70510131,289.17764,1.0935078,0.031454634,4.1379056,1.2651333,0.73387635,259.45312
mol2215,O=C1Oc2ccccc2c2[nH0]c(C)c(cc12)C(=O)OCC,166.5,11,0.45454547,0.83333331,6,3.0926573,8.5008116,874,37,12,34,52.868019,1.5549418,13,5,0.1388889,12,36,2,5,0.1388889,22,0,11.674065,9.5938578,6.6183167,4.8618073,0,283.28299,21,0,0,16,0,0,0,1,4,0,0,23,14.982763,10.861443,10.113392,6.4174504,0,0.48250595,5.523562,112,1.737668,1.6484661,-1.6484661,0.18252577,0.18906297,27.800856,71.083694,0,0,0,14.708499,14.708499,62.005161,36.764713,0,0,0,35.320175,2.503756,0.74616039,0.51565194,0.1427882,0.25383958,0.48434806,0.1110514,197.65443,136.59381,37.823929,67.240929,128.30154,29.416998,1.648,-1.648,1.648,-1.648,0.18264563,0.18932039,0.74616039,0.51565194,0.1427882,0.25383958,0.48434806,0.1110514,197.65443,136.59381,37.823929,67.240929,128.30154,29.416998,0.18264563,0.18932039,15.879017,6.6299357,3.0623817,10.94616,4.4772253,2.0354226,2.3337345,41.136311,21.279692,7.7206645,3,0,0,0,11,32.816418,0,0,0,166.54347,56.282131,0,2.76632,10.999887,32.276459,10.999887,20.926258,56.852329,0,0,94.158241,0,71.895454,7.5324998,58.724319,27.785418,0,14.371325,5.9423227,88.215919,36.417187,66.652031,65.489998,0.77252293,264.89536,366.69849,2.7939999,2.2863457,-161.11736,-1021.7904,-98.784668,-9.5426598,9.5426598,-1.44168,67.219383,19.259485,-2.0257943,44.781219,0.0041472437,-1.9809378,0.674128,3.6605961,0.513659,-1.1601938,46.807014,2.4435623,-161.5282,-1015.2018,-113.8787,-9.3738499,9.3738499,-1.45355,0.3645674,3673.1912,3.6009037,1.8694302,-148.8524,-1001.2231,-111.70699,-9.5336103,9.5336103,-1.47726,509.71539,316.64139,193.07401,414.22992,95.485458,521.82501,318.18597,123.56737,203.63902,0.62121212,0.37878788,0.8126691,0.18733093,1.0237576,0.62424242,291.11047,1.0591255,0.013410894,3.7724557,1.8388118,0.43687081,267.46875
mol3914,O=C(Nc1cc(cc(NC(=O)C)c1CCNC(=O)c1ccccc1)CCNC(=O)c1ccccc1)C,268,19,0.47368422,0.89999998,10,3.9577396,10.054318,4578,51,18,66,101.11736,1.5320811,30,16,0.23529412,18,68,4,16,0.23529412,46,0,20.389624,16.75663,11.706778,8.6831741,0,486.57199,36,0,0,28,0,0,0,4,4,0,0,38,25.915638,19.087212,17.329407,11.570517,0,0.32203031,6.2479277,176,1.5281872,3.1298375,-3.1298375,0.08053343,0.11236103,143.62013,51.184631,0,34.476051,25.899061,25.899061,0,93.140587,73.529427,0,0,0,54.267685,0.54756403,0.78786117,0.4407104,0.10907114,0.21213882,0.55928963,0.10306767,395.95084,221.48526,54.815247,106.61337,281.07895,51.798122,3.131,-3.1300001,3.131,-3.1300001,0.080485471,0.11246006,0.78786117,0.4407104,0.10907114,0.21213882,0.55928963,0.10306767,395.95084,221.48526,54.815247,106.61337,281.07895,51.798122,0.080485471,0.11246006,30.540167,16.184,10.596666,22.248398,11.675581,7.5925918,7.2156386,76.891792,39.268211,14.026031,4,0,0,4,22,54.267685,0,0,22.730305,329.569,65.197227,0,3.5483401,36.0215,57.056637,47.724434,36.879158,60.466732,37.736813,0,211.71822,0,72.165527,14.00078,95.448868,0,36.0215,12.7423,41.534996,249.45502,57.914291,66.652031,116.4,0.72301835,502.56421,672.97327,2.908,4.69526,-264.83148,-2259.0957,-73.702583,-8.7133398,8.7133398,-0.26561001,113.56002,24.051979,-7.811336,67.003555,0.2259599,-1.9096297,1.9644197,6.878859,3.2920723,13.435248,74.814896,5.1960111,-265.43161,-2220.1455,-65.885262,-9.3368397,9.3368397,-0.50050002,0.88631159,16383.842,5.8027563,4.1334414,-242.99352,-2224.408,-89.133141,-8.5347605,8.5347605,-0.39403999,816.30768,533.87848,282.4292,683.09766,133.20999,1671.5735,884.00336,251.4493,787.57019,0.65401626,0.34598374,0.83681399,0.16318601,2.047725,1.0829291,525.71356,1.0029181,0.026268788,5.48353,2.3574226,0.88875127,485.15625
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mol3782,Brc1ccc(cc1)C1C=2C(=O)Oc3ccccc3C=2OC(=N)C1C#N,254,11,0.45454547,0.83333331,6,3.0958464,9.0392609,1312,47,12,36,60.598042,1.6832789,11,2,0.051282052,12,39,3,3,0.07692308,23,1,14.409422,10.273502,8.3629589,5.8867512,0,395.21201,25,0,1,19,0,0,0,2,3,0,0,28,17.551678,12.137464,12.096556,8.0244045,0,0.43513325,5.8073549,138,1.6240126,1.7983,-1.7983,0.16567549,0.16280212,8.7261333,69.355042,8.458519,21.568544,0,14.708499,0,51.228157,92.644463,0,17.742489,0,30.771238,0,0.85571289,0.61035681,0.097623527,0.14428709,0.38964319,0.046663564,269.72336,192.38635,30.771238,45.479736,122.81673,14.708499,1.801,-1.7970001,1.801,-1.7970001,0.16546363,0.16304953,0.85571289,0.61035681,0.097623527,0.14428709,0.38964319,0.046663564,269.72336,192.38635,30.771238,45.479736,122.81673,14.708499,0.16546363,0.16304953,18.367348,7.5526471,3.3369722,13.651675,5.5388026,2.4226539,3.0245571,48.430721,18.765278,9.57938,3,0,0,1,16,31.30941,0,0,0,203.68723,49.582581,17.742489,4.0835538,10.999887,12.560065,34.862103,47.661102,10.781946,3.185575,4.4107962,181.11597,0,51.197521,9.45187,34.862103,42.059242,36.082764,35.812695,8.2985325,141.14548,12.560065,45.954094,83.169998,0.89519715,315.20309,441.48041,3.73,3.7738523,-186.86127,-1294.1434,34.88789,-9.6241102,9.6241102,-1.27925,78.418274,22.732229,-2.8987083,49.262924,0.27346379,-6.4603572,0.65327358,4.9842167,0.30807155,0.51216787,52.161633,3.8462207,-186.88329,-1284.903,14.1952,-9.5246601,9.5246601,-1.36431,0.49020201,6599.834,4.0864997,3.7568934,-172.4288,-1268.7153,23.38382,-9.6299,9.6299,-1.3001601,564.71259,244.38918,320.32339,483.72476,80.987816,440.1449,575.62115,75.934227,135.47624,0.43276736,0.56723261,0.8565858,0.14341423,0.77941406,1.019317,340.15787,1.2229749,0.099917196,3.2095933,1.9553509,1.0145422,323.15625
mol681,O=C1N(C(=O)C2C(=NOC12)C(=O)c1ccccc1)c1ccc(O)cc1,99,13,0.46153846,0.85714287,7,3.3539224,8.9966288,1453,43,12,37,61.061935,1.6503226,12,4,0.1,12,40,4,4,0.1,24,0,12.825487,9.850853,7.5800924,5.4314094,0,336.30298,25,0,0,18,0,0,0,2,5,0,0,28,17.551678,11.560114,12.075387,7.4494896,0,0.43513325,5.8073549,138,1.4652276,2.2180817,-2.2180817,0.12039088,0.16222617,6.4739256,57.811932,6.6995511,4.9049287,31.732224,12.949531,0,49.019615,61.274521,10.885262,0,5.9023595,40.700764,7.7675405,0.66550148,0.59282988,0.1836089,0.33449849,0.40717012,0.15088961,197.06973,175.55006,54.370663,99.052414,120.57209,44.681755,2.2179999,-2.217,2.2179999,-2.217,0.12037872,0.16238159,0.66550148,0.59282988,0.1836089,0.33449849,0.40717012,0.15088961,197.06973,175.55006,54.370663,99.052414,120.57209,44.681755,0.12037872,0.16238159,18.367348,7.5526471,3.3369722,12.797577,5.1761613,2.2587109,2.649693,45.891518,19.888483,8.7540836,5,0,0,1,12,51.586025,0,0,0,155.15205,62.117561,13.566921,1.5193,28.509541,18.961926,65.411842,0,31.458588,19.399862,0,158.78867,0,8.0001755,8.7170296,82.805412,44.785088,7.53511,14.897653,2.7567475,158.78867,18.961926,0,96.269997,0.81711924,296.12216,411.5715,1.76,4.2451406,-194.25996,-1294.2412,4.9507399,-8.9445,8.9445,-0.88975,89.692894,37.405346,-5.4833903,37.943062,0.14384377,-4.1573534,-0.3281292,5.1018901,0.6437844,9.4268808,43.426453,4.7195625,-194.77145,-1283.7219,-45.524349,-9.0663996,9.0663996,-0.74312001,0.58780271,5663.5518,4.1037326,4.2479372,-178.03229,-1265.2195,-31.43504,-8.9792099,8.9792099,-0.91339999,537.58173,255.47679,282.10492,374.53851,163.04321,566.64752,625.42664,26.628139,58.77911,0.47523341,0.52476662,0.69670993,0.3032901,1.0540677,1.1634076,318.95312,1.1553081,0.049775086,4.0926619,1.6645644,0.91308647,291.09375
mol2780,O=C1NN(c2ccccc2)C(=O)C1,191,7,0.42857143,0.75,4,2.5552967,7.0959506,239,16,6,21,35.709339,1.7004448,8,1,0.045454547,6,22,2,1,0.045454547,14,0,6.8575683,5.0938582,3.9468591,2.6177905,1,176.175,13,0,0,9,0,0,0,2,2,0,0,14,9.2591486,5.9746914,6.2708569,3.6329932,0,0.64772749,4.8073549,66,1.9304239,1.2746474,-1.2746474,0.20036235,0.21257605,8.5307722,28.026482,8.701313,8.6190128,12.949531,12.949531,0,24.509808,36.764713,0,0,0,31.009195,0,0.66925412,0.53634501,0.18022278,0.33074591,0.46365497,0.15052313,115.1521,92.283714,31.009195,56.908257,79.776642,25.899061,1.275,-1.275,1.275,-1.275,0.2,0.21254902,0.66925412,0.53634501,0.18022278,0.33074591,0.46365497,0.15052313,115.1521,92.283714,31.009195,56.908257,79.776642,25.899061,0.2,0.21254902,9.5510206,4.0221605,2.0833333,6.6865039,2.7224972,1.3699874,1.4003068,24.978344,11.981656,4.7455363,2,0,0,1,6,27.133842,0,0,9.4210396,94.850967,32.598614,0,0.45449999,20.89002,10.517568,47.724434,0,0,0,0,88.215919,18.868406,2.7567475,4.6687698,47.724434,0,20.89002,0,2.7567475,107.08433,10.517568,0,49.41,0.786506,172.06036,223.99701,0.52899998,1.3545707,-100.38362,-501.18991,9.66257,-8.93328,8.93328,-0.030889999,32.010754,9.8422155,-2.3340263,17.562807,3.8386235e-05,-3.9796488,0.48528752,2.0402009,0.1706785,2.0802038,19.896833,0.9208827,-100.64513,-500.5451,-10.72766,-8.9422302,8.9422302,-0.11362,0.16703062,1252.6241,2.6664796,1.4807127,-91.074455,-485.67154,-19.88673,-9.0584497,9.0584497,-0.15462001,351.08267,192.93918,158.14348,247.94586,103.13679,245.99745,201.63293,34.795696,44.364513,0.54955482,0.45044515,0.70623219,0.29376784,0.70068246,0.57431757,185.94673,1.0680307,0.011587958,2.5944886,1.4219282,0.27928987,164.95312
mol3156,Brc1ccc(NC(=S)C(=NNC(=N)N)c2ccccc2)cc1,210.5,11,0.45454547,0.83333331,6,3.2789834,8.6367054,1118,29,12,36,62.601334,1.7389259,14,7,0.1891892,12,37,3,9,0.24324325,22,0,13.909422,8.1961527,7.5622926,4.2320509,0,376.28198,22,0,1,15,0,0,0,5,0,0,1,23,15.949383,9.828063,10.558551,6.1161566,0,0.4530769,5.523562,106,1.8801479,1.8506957,-1.8506957,0.11248784,0.19926082,11.160298,45.088024,40.003525,34.476051,15.681574,0,0,57.695229,104.89937,0,9.4210396,3.8753545,12.333695,6.6511192,0.88706881,0.57100558,0.066982582,0.11293116,0.42899439,0.04594858,302.74353,194.87581,22.86017,38.541744,146.40947,15.681574,1.851,-1.85,1.851,-1.85,0.11237169,0.19945946,0.88706881,0.57100558,0.066982582,0.11293116,0.42899439,0.04594858,302.74353,194.87581,22.86017,38.541744,146.40947,15.681574,0.11237169,0.19945946,18.340265,9.333333,6.2040815,15.505557,7.8238578,5.1686735,5.5142398,47.185101,18.394897,9.3867912,3,0,0,4,12,40.80555,0,0,32.846104,190.36205,37.75629,17.742489,2.9210701,50.785416,23.37994,0,0,3.185575,16.663008,0,193.51573,0,93.90287,9.9116497,0,16.663008,49.560196,3.185575,56.719791,158.78867,5.3691893,91.146126,118.38,0.88663369,341.28528,424.39395,3.5539999,4.7021637,-160.1163,-1056.6975,157.24286,-8.6417303,8.6417303,-1.05547,70.238655,19.892469,-6.6371284,38.179203,0.12355673,-1.7495962,1.5470458,3.3837814,1.8484852,7.1125984,44.81633,4.5587616,-161.52225,-1055.568,144.04362,-8.8924303,8.8924303,-0.92326999,0.17535797,7122.0508,4.3505664,4.4960313,-144.83965,-1029.3633,156.19781,-8.8505602,8.8505602,-1.50827,589.19562,306.69351,282.50211,527.0459,62.149715,567.6897,522.62891,24.191412,45.060802,0.52052921,0.47947082,0.89451766,0.10548232,0.96349955,0.88702101,350.21225,1.200441,0.10194899,3.1804299,2.4136248,1.0154939,313.45312
mol4054,S1CN(C[nH0]2c1[nH0][nH0]c2c1c[nH0]ccc1)C(C)C,289,9,0.44444445,0.80000001,5,2.9428592,8.0476179,587,27,11,33,53.232456,1.6131047,15,4,0.11428571,11,35,0,4,0.11428571,24,0,11.261778,7.8009648,6.9448223,2.6487174,0,261.353,18,0,0,12,0,0,0,5,0,0,1,20,12.53517,8.552042,8.7540197,3.3045304,0,0.53921634,5.321928,96,1.657818,1.33456,-1.33456,0.14546958,0.21606231,68.704033,66.974808,0,24.357187,0,0,0,62.005161,19.760618,18.842079,0,0,5.6825762,0,0.97866315,0.39909828,0.021336881,0.021336881,0.60090172,0,260.64389,106.29044,5.6825762,5.6825762,160.03603,0,1.332,-1.335,1.332,-1.335,0.14564565,0.21573034,0.97866315,0.39909828,0.021336881,0.021336881,0.60090172,0,260.64389,106.29044,5.6825762,5.6825762,160.03603,0,0.14564565,0.21573034,13.005,5.5510206,2.6592798,10.700991,4.5113797,2.1414859,2.682013,39.521896,25.278105,7.2502131,4,0,0,0,11,24.524654,0,0,0,206.7677,24.357187,0,2.1096001,0,55.134953,3.9819686,16.804737,0,0.69307917,0,75.228577,0,116.88232,7.1157999,0,55.134953,0.69307917,3.9819686,5.513495,87.72583,16.804737,98.871574,46.84,0.77030087,266.32648,339.2869,2.2349999,6.6760921,-128.7538,-844.76862,128.22699,-8.4104795,8.4104795,-0.52130002,37.218113,7.7957544,-0.81910384,28.974276,0.016906977,0.24474357,0.68078715,2.6461873,0.11356609,-2.8957989,29.793381,6.2028661,-130.54068,-842.84229,75.908401,-9.1253099,9.1253099,-0.65364999,0.58158714,2728.2024,3.2309077,7.1456428,-114.85595,-818.91199,90.577187,-8.8912697,8.8912697,-0.73527998,470.55981,286.39081,184.16901,450.31171,20.248106,381.47256,245.86563,102.2218,135.60693,0.60861725,0.39138278,0.95697016,0.043029822,0.81067812,0.52249599,273.20605,1.0589802,0.11837714,3.0496788,1.5610741,1.0492718,246.79688
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mol3523,S=C1N=NC(C(=N1)Nc1ccc(OC)cc1)=C1=CC=CC=C1,233,12,0.5,1,6,3.2967682,8.6238604,1094,32,6,35,59.419189,1.6976911,13,4,0.10810811,6,37,7,5,0.13513513,24,0,12.670786,9.1961527,7.0512228,4.2320509,0,309.37299,22,0,0,16,0,0,0,4,1,0,1,24,15.363597,10.828063,10.758351,6.1161566,0,0.46637034,5.5849624,112,1.5622249,1.657252,-1.657252,0.10103677,0.2099323,31.697208,59.64315,44.551136,26.509127,0,0,0,73.529427,36.764713,21.050619,0,5.6825762,0,2.6406472,0.97244591,0.46237171,0.027554084,0.027554084,0.53762829,0,293.74539,139.66798,8.3232231,8.3232231,162.40062,0,1.6569999,-1.658,1.6569999,-1.658,0.10078455,0.20989144,0.97244591,0.46237171,0.027554084,0.027554084,0.53762829,0,293.74539,139.66798,8.3232231,8.3232231,162.40062,0,0.10078455,0.20989144,16.84375,8.203125,4.5211182,12.321858,5.9040861,3.2157526,3.306787,44.930309,20.567692,8.8181696,4,0,0,1,11,55.909168,0,0,5.6825762,180.14342,48.718567,0,3.6865001,10.999887,20.623192,0,0,0,90.212517,0,158.78867,0,53.192204,9.1382704,0,61.111431,0,9.9605293,20.767498,158.78867,2.6124415,80.575897,90.43,0.77408862,302.0686,399.66095,3.8199999,6.7077518,-154.59804,-1022.6061,150.91843,-8.4917603,8.6796398,-6.0032301,114.97823,42.497341,0.78923225,55.15834,0.12339699,-6.1251717,-3.3008857,9.7181921,0.22819938,10.781843,54.369106,3.8640823,-156.33487,-1021.6454,109.76505,-8.7061396,9.6090603,-6.1869202,0.45322067,4824.6826,3.949055,6.1493082,-139.63173,-996.85175,135.82768,-8.84266,9.9481401,-6.67906,553.38135,355.0069,198.37447,539.56268,13.818665,588.2464,328.90485,156.63243,259.34155,0.64152306,0.35847697,0.97502869,0.024971323,1.0630037,0.59435481,317.60034,1.0912628,0.038428728,3.8626082,1.8102735,0.75719661,283.5
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mol2204,Brc1cc(Br)c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)c(Br)c1,166,11,0.45454547,0.83333331,6,3.1938434,8.6291094,1056,39,6,31,64.521439,2.0813367,9,4,0.125,6,32,4,5,0.15625,22,0,16.112968,7.1547008,8.1990824,2.1547005,0,496.94098,22,0,3,12,0,0,0,4,3,0,0,23,16.601931,8.0330153,10.234959,2.9663265,0,0.4530769,5.523562,114,1.9831918,1.8758262,-1.8758262,0.1781991,0.14127485,78.826317,15.230323,0,8.6190128,6.6995511,25.899061,17.440542,111.75951,43.624847,0,13.296394,13.566921,27.133842,0,0.74940389,0.57824808,0.11240314,0.25059608,0.42175189,0.13819294,271.35641,209.38152,40.700764,90.739922,152.71481,50.039154,1.877,-1.876,1.877,-1.876,0.17794353,0.141258,0.74940389,0.57824808,0.11240314,0.25059608,0.42175189,0.13819294,271.35641,209.38152,40.700764,90.739922,152.71481,50.039154,0.17794353,0.141258,18.340265,7.2664361,3.7530863,19.280247,7.6575141,3.9620595,6.7108526,43.077137,21.202864,8.912674,4,0,0,1,10,50.121803,0,0,9.4210396,237.04709,56.738708,0,3.0123,0,42.241127,47.724434,0,0,82.457382,0,44.451683,0,164.48125,9.3707705,71.586647,22.911634,0,0,29.810289,35.286369,18.104271,203.65666,82.080002,1.2038858,362.09631,412.78082,3.0480001,2.1642783,-195.43503,-1172.8466,10.72688,-9.3915501,9.3915501,-1.45928,60.308681,16.087046,-2.557096,42.218311,0.059426393,-2.0532823,0.5263027,3.6518302,2.08267,-2.2342362,44.775406,1.4607019,-195.04276,-1171.0315,-14.769,-9.4432402,9.4432402,-1.4591,0.28512076,8227.9326,4.0690494,2.1053097,-179.93501,-1152.2944,-18.54891,-9.2822104,9.2822104,-1.4699399,561.96338,240.70735,321.25601,465.58301,96.380356,451.80771,602.67633,80.548668,150.86861,0.42833281,0.57166719,0.82849354,0.17150648,0.80398071,1.0724477,340.65189,1.6004541,0.015600913,3.6473265,1.8716804,0.45556426,310.5
mol2208,O=[N+]([O-])c1cc(ccc1C=CC(=O)OC)C=CC(=O)OC,166,13,0.46153846,0.85714287,7,3.4092355,8.4726324,1050,28,6,34,56.055275,1.6486846,13,9,0.2647059,6,34,5,11,0.32352942,23,0,11.438155,8.5414515,5.7811494,3.559401,0,291.259,21,0,0,14,0,0,0,1,6,0,0,21,15.828063,9.8364992,9.972764,5.0993195,0,0.45371634,5.3923173,96,2.4490726,1.8775684,-1.8775684,0.1525102,0.16787492,86.760025,61.686592,0,0,0,36.11655,0,38.973251,12.254904,0,0,0,61.064888,5.0075121,0.66147321,0.3885878,0.21888156,0.33852676,0.61141223,0.11964522,199.67477,117.30056,66.072403,102.18895,184.56317,36.11655,1.878,-1.877,1.878,-1.877,0.15228967,0.16782099,0.66147321,0.3885878,0.21888156,0.33852676,0.61141223,0.11964522,199.67477,117.30056,66.072403,102.18895,184.56317,36.11655,0.15228967,0.16782099,19.047619,9.9039783,6.7429762,13.417765,6.8432665,4.5902042,4.3724446,39.22031,21.215691,7.4532242,2,0,0,0,12,27.133842,0,0,0,190.42143,75.055107,0,1.9672,0,22.576544,69.724205,50.935009,6.37115,70.767738,0,88.215919,35.286369,2.7567475,7.51964,76.809822,0,50.935009,6.37115,2.7567475,88.215919,50.777298,70.767738,98.419998,0.80886757,301.86374,360.08243,3.046,3.2932422,-177.64833,-1026.8606,-105.74871,-10.1091,10.1091,-1.635,61.129154,11.125605,-3.1810014,34.90554,0.043638241,-8.878994,1.0967829,2.4283054,0.28414857,11.529281,38.08654,3.424145,-178.18658,-1017.028,-92.482712,-10.1965,10.1965,-1.4581,0.96028221,5655.2407,4.4064198,3.2580781,-163.88362,-1006.3652,-113.08486,-10.16102,10.16102,-1.63922,549.21484,355.42694,193.78787,372.01654,177.19827,667.49182,363.73984,161.63908,303.75198,0.64715469,0.35284531,0.67736071,0.32263926,1.2153566,0.66229063,309.66263,1.0958598,0.01664781,4.590096,1.3722291,0.59224355,265.78125
mol2536,O=C(C)c1c(O)c(cc(c1O)C(C)(C)C)C(C)(C)C,179.5,6,0.33333334,0.5,4,2.5589402,8.264699,612,33,6,43,54.535397,1.268265,24,12,0.27906978,6,43,1,12,0.27906978,36,0,12.880026,11.577351,6.4786882,5.8273501,0,264.36499,19,0,0,16,0,0,0,0,3,0,0,19,15.171208,12.171208,8.369915,6.6378636,0,0.48546076,5.2479277,100,3.1524122,1.4389061,-1.4389061,0.15105397,0.24932779,89.573105,23.390965,0,8.458519,20.648346,0,0,35.419662,112.48607,0,0,0,13.566921,15.535081,0.84408122,0.55474639,0.091206357,0.15591875,0.44525364,0.064712398,269.32831,177.00772,29.102001,49.750347,142.07094,20.648346,1.441,-1.438,1.441,-1.438,0.15058987,0.2496523,0.84408122,0.55474639,0.091206357,0.15591875,0.44525364,0.064712398,269.32831,177.00772,29.102001,49.750347,142.07094,20.648346,0.15058987,0.2496523,17.052631,5.4131112,3.5555556,14.211226,4.4623446,2.9062502,3.3376517,46.569031,27.194967,7.5905242,3,0,0,2,13,13.566921,0,0,0,228.29326,25.375559,27.133842,3.8954,50.770454,5.6876111,0,0,33.418941,0,0,17.643185,0,243.76897,7.7176099,23.862217,50.770454,0,20.043581,0,17.643185,5.6876111,233.2821,57.529999,0.67546022,319.07867,391.38498,4.1700001,4.178443,-144.88524,-1049.3817,-131.78935,-8.81884,8.81884,-0.26247999,80.626801,9.9918842,-3.8976903,53.683697,0.080885999,4.4329486,1.8543913,10.068361,4.218843,4.9475803,57.581387,3.1895037,-145.3735,-1033.8965,-103.70924,-9.0342598,9.0342598,-0.26718,0.84037513,2584.0745,3.1264431,4.0061898,-136.51929,-1032.8392,-143.31633,-8.8346205,8.8346205,-0.33298001,498.90488,350.73468,148.1702,447.80582,51.099064,505.40866,213.06874,202.56448,292.33994,0.70300913,0.29699087,0.89757752,0.10242245,1.0130361,0.42707288,308.06946,0.92973733,0.14779969,2.6824551,2.236053,1.0312625,284.34375
mol4190,O=C(Nc1ccc(N=Nc2ccc(N=Nc3ccc(NC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1,336,27,0.48148149,0.9285714,14,4.5195804,10.273845,7738,57,30,64,96.451126,1.5070488,24,10,0.14705883,30,68,4,12,0.17647059,34,0,21.307056,17.701706,12.488144,9.7854691,0,524.58398,40,0,0,32,0,0,0,6,2,0,0,44,27.572493,21.329851,19.619326,14.198639,0,0.30726835,6.4594316,204,0.87712646,2.7465897,-2.7465897,0.093323037,0.11728805,17.816181,120.6367,0,17.238026,0,25.899061,0,196.07846,73.529427,37.684158,0,0,27.133842,0.27378201,0.89675045,0.64827889,0.053085752,0.10324957,0.35172111,0.050163824,462.98294,334.69968,27.407623,53.306686,181.58997,25.899061,2.7479999,-2.7420001,2.7479999,-2.7420001,0.093158662,0.11743253,0.89675045,0.64827889,0.053085752,0.10324957,0.35172111,0.050163824,462.98294,334.69968,27.407623,53.306686,181.58997,25.899061,0.093158662,0.11743253,31.425619,16.740786,10.306327,20.57172,10.82916,6.6116877,5.5693612,80.527031,32.112968,15.564553,6,0,0,2,24,64.818001,0,0,11.365152,352.20395,66.096367,0,9.0220003,0,46.53907,0,0,54.095581,66.652031,0,388.15005,0,16.540485,15.64684,47.724434,66.652031,0,6.37115,52.561985,388.15005,10.517568,0,107.64,0.72804022,516.28961,720.5426,7.8239999,6.3082776,-273.3858,-2160.99,178.90355,-8.6415997,8.6415997,-1.14024,133.69942,15.246281,-5.0269203,81.899513,0.24883151,-5.5513635,1.2898157,7.29918,0.56046063,27.715797,86.926437,5.7172174,-273.75177,-2152.3687,137.66908,-8.9557505,8.9557505,-0.71022999,0.84748584,35615.734,8.2397385,6.0723939,-247.90926,-2124.3323,149.64218,-8.6858101,8.6858101,-0.52043998,910.75391,473.48645,437.26743,833.79919,76.954666,1301.1407,1198.9873,36.219021,102.15347,0.51988411,0.48011592,0.91550446,0.084495567,1.4286414,1.3164778,556.5968,1.0344912,0.010603359,8.3180933,1.7203823,0.85653579,507.09375
mol353,O=C1N2C(C)=CC=CC2=Cc2ccccc12,78,7,0.42857143,0.75,4,2.5904255,7.7323394,385,28,6,27,37.025246,1.3713053,11,1,0.034482758,6,29,4,1,0.034482758,19,0,8.9742641,8.1188021,5.2736621,4.3987174,0,209.248,16,0,0,14,0,0,0,1,1,0,0,18,11.120955,9.5436058,7.7708569,6.1935067,0,0.58587331,5.1699252,88,1.8120431,0.97473437,-0.97473437,0.27049661,0.28823569,21.704248,40.822639,0,0,0,12.949531,0,69.97583,49.019615,0,0,0,13.566921,0,0.87254083,0.63720024,0.065213419,0.12745917,0.36279973,0.062245753,181.52234,132.56236,13.566921,26.516451,75.476418,12.949531,0.97399998,-0.97600001,0.97399998,-0.97600001,0.27104723,0.28790984,0.87254083,0.63720024,0.065213419,0.12745917,0.36279973,0.062245753,181.52234,132.56236,13.566921,26.516451,75.476418,12.949531,0.27104723,0.28790984,11.111111,4.3491125,1.8612126,7.2532282,2.7490432,1.1481311,1.2462149,33.876724,14.963277,6.3023772,1,0,0,0,11,13.566921,0,0,0,160.29349,26.348633,0,2.9568999,0,8.3830976,0,0,30.233366,5.513495,0,123.50229,17.643185,33.326015,6.3485498,23.862217,3.1243138,0,11.884645,0,123.50229,22.901968,33.326015,20.309999,0.70243889,208.03879,297.88782,3.1600001,2.1688352,-107.10022,-643.19586,36.293339,-7.8434401,7.8434401,-0.59144002,52.61779,3.848526,-0.69683605,43.453495,7.450876e-05,-1.565975,1.6899205,5.0078993,0.035248227,-1.3821251,44.150333,2.123064,-107.24417,-639.28778,31.76371,-7.9071002,7.9071002,-0.66478002,0.49085188,1644.1189,2.8030829,2.1511517,-99.005905,-627.47736,21.348181,-7.92939,7.92939,-0.76536,407.8938,226.84824,181.04558,380.66348,27.230312,220.95018,176.70049,45.802654,44.249695,0.55614531,0.44385469,0.93324167,0.066758342,0.54168552,0.43320218,224.89877,0.96309757,0.0074027777,2.8345106,1.7858622,0.24387957,217.26562
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mol497,O=C(C=Cc1ccccc1)CC(C)c1ccc(C)cc1,88,13,0.46153846,0.85714287,7,3.4506729,8.3047295,963,25,12,40,45.72794,1.1431985,20,7,0.17073171,12,41,2,8,0.19512194,27,0,12.043558,11.63531,6.9746857,6.7705617,1,264.36798,20,0,0,19,0,0,0,0,1,0,0,21,14.372033,13.372033,9.6478672,9.0705166,0,0.48464775,5.3923173,96,1.6191232,1.1180516,-1.1180516,0.14013161,0.26176003,47.089787,46.919247,0,8.458519,0,0,0,35.419662,143.50525,0,0,0,13.566921,0,0.95400411,0.65260452,0.045995895,0.045995895,0.34739545,0,281.39246,192.49184,13.566921,13.566921,102.46755,0,1.119,-1.12,1.119,-1.12,0.14030384,0.26160714,0.95400411,0.65260452,0.045995895,0.045995895,0.34739545,0,281.39246,192.49184,13.566921,13.566921,102.46755,0,0.14030384,0.26160714,16.371881,8.4444447,5.7315297,11.552443,5.8390999,3.9046359,3.3727932,47.577862,22.82214,8.496007,1,0,0,0,18,13.566921,0,0,0,257.353,8.458519,0,4.7711201,0,5.6876111,23.862217,0,9.5567245,0,4.4107962,176.43184,36.511589,66.652031,8.4694004,23.862217,0,0,13.967521,0,195.30025,23.330795,66.652031,17.07,0.64460319,294.95938,410.12518,4.9089999,2.6563323,-131.29536,-862.39368,7.92941,-9.1746397,9.1746397,-0.49759001,51.756084,3.4529588,-0.93191046,42.109528,0.038355038,-0.91272146,0.28271627,4.3441253,0.074258953,1.5284038,43.041439,2.5307117,-131.53763,-855.38464,16.936029,-9.2163296,9.2163296,-0.55216002,0.51778209,5584.771,4.5961928,2.5258775,-123.69373,-848.2652,6.7101402,-9.32901,9.32901,-0.58613998,563.17114,331.1662,232.00491,541.62164,21.549458,370.57498,259.84552,99.161293,110.72948,0.58803833,0.41196167,0.96173549,0.038264494,0.65801489,0.46139708,330.60474,0.90818846,0.052437309,4.5930872,1.4248842,1.0517799,291.09375
mol2225,O=C1C=2C=CC3C(C)(C)CCCC3(C)C=2C(=O)C(O)=C1C(C)C,167,9,0.44444445,0.80000001,5,2.916569,8.7997093,994,50,0,49,61.7159,1.2595081,26,7,0.13725491,0,51,5,7,0.13725491,46,0,14.694431,13.430721,8.5650291,7.9331746,0,314.42499,23,0,0,20,0,0,0,0,3,0,0,25,17.154337,14.154336,10.609714,8.8776627,0,0.45137304,5.643856,132,1.9871238,1.5440153,-1.5440153,0.14084665,0.23059647,104.7295,8.5307722,8.458519,8.458519,18.782692,0,0,17.402626,126.94951,0,0,0,27.133842,7.7675405,0.8364355,0.54614908,0.10633743,0.16356449,0.4538509,0.057227053,274.52945,179.25352,34.901382,53.684074,148.96001,18.782692,1.55,-1.543,1.55,-1.543,0.14,0.23071937,0.8364355,0.54614908,0.10633743,0.16356449,0.4538509,0.057227053,274.52945,179.25352,34.901382,53.684074,148.96001,18.782692,0.14,0.23071937,17.811199,5.7715645,2.5280092,14.707979,4.7219234,2.0537331,3.0195632,54.942619,30.339382,8.9631929,3,0,0,2,17,13.566921,0,0,0,237.12743,25.375559,27.133842,4.3053002,0,11.375222,47.724434,25.385227,8.8215923,14.800153,0,35.286369,56.605217,166.63008,8.99018,47.724434,0,34.206818,14.800153,0,91.891586,11.375222,166.63008,54.369999,0.69261771,328.21353,453.96613,3.7379999,1.4148827,-168.23553,-1344.5364,-92.100754,-9.3361101,9.3361101,-1.46817,82.69223,15.491567,2.6128457,54.330093,0.056469589,-6.3164883,1.4892604,9.2917051,0.13899662,2.0331371,51.717247,1.5629696,-168.71234,-1326.1366,-62.95731,-9.5023699,9.5023699,-1.32842,0.37069476,3874.9426,3.5105414,1.3328563,-158.35095,-1325.5133,-102.38288,-9.4761801,9.4761801,-1.4412301,533.13074,357.72717,175.40355,458.58047,74.550247,554.47711,270.64767,182.32362,283.82944,0.67099339,0.32900664,0.86016518,0.13983484,1.0400397,0.50765723,341.35455,0.96667147,0.11481471,3.5978093,1.5271271,1.2190932,325.26562
mol969,OC(C1OC(OC1)(C)C)C(O)C1OC(OC1)(C)C,114,9,0.44444445,0.80000001,5,3.0099819,8.035059,611,24,0,40,56.240303,1.4060075,22,9,0.21951219,0,41,0,9,0.21951219,41,0,11.251035,8.7236147,6.1981459,3.8164966,0,262.302,18,0,0,12,0,0,0,0,6,0,0,19,13.552042,8.7236147,8.2019072,3.8164966,0,0.52150291,5.2479277,98,1.9152118,2.1913247,-2.1913247,0.095834062,0.17637244,51.184631,64.025673,19.619715,2.2170887,20.648346,0,0,74.990707,0,0,0,0,0,25.550104,0.82110006,0.38933653,0.098940805,0.17889993,0.61066347,0.079959124,212.03783,100.54082,25.550104,46.198452,157.69545,20.648346,2.194,-2.1919999,2.194,-2.1919999,0.09571559,0.17609489,0.82110006,0.38933653,0.098940805,0.17889993,0.61066347,0.079959124,212.03783,100.54082,25.550104,46.198452,157.69545,20.648346,0.09571559,0.17609489,14.409972,4.8355556,3.3217993,14.409972,4.8355556,3.3217993,3.8711233,40.601444,31.714554,6.2241182,6,0,0,2,12,10.015024,0,0,0,197.80191,0,27.133842,0.0112,50.770454,0,69.874146,41.852516,0,0,0,0,0,133.30406,6.1821599,43.99955,50.770454,0,25.874598,0,0,41.852516,133.30406,77.379997,0.77387995,258.23627,338.94403,1.3200001,1.1633782,-163.21005,-1102.2361,-287.99994,-10.60532,10.60532,1.97967,50.932133,7.7570724,-5.1490216,10.689342,0,0.95324469,0.19853453,2.5156534,1.0715747,29.771532,15.838363,1.272419,-163.94063,-1084.6176,-260.30994,-10.84232,10.84232,2.29951,0.36414248,2363.3474,3.0016704,0.71408474,-152.82028,-1084.5833,-266.97922,-10.86242,10.86242,1.95614,473.1586,337.50815,135.65045,379.74127,93.417343,740.49286,297.34579,201.8577,443.14709,0.71330869,0.28669131,0.80256653,0.19743346,1.5649993,0.62842733,291.89731,1.0467221,0.19099382,2.7724438,1.5620773,1.2116367,250.59375
mol632,Clc1cccc(OC(=O)C2=C(OC(=O)C=C2C)C)c1,96.199997,10,0.5,1,5,3.0922253,8.1966944,720,28,6,30,47.850002,1.595,11,5,0.16129032,6,31,4,5,0.16129032,21,0,11.153638,8.3867512,5.9404092,4.1487174,0,278.69098,19,0,0,14,1,0,0,0,4,0,0,20,13.991199,9.5769854,8.9692345,5.6041903,0,0.5023343,5.321928,96,1.9007733,1.3836871,-1.3836871,0.21769144,0.20110267,42.366966,40.452507,0,0,0,14.708499,14.708499,76.468605,41.836849,0,0,0,32.141354,0,0.76565564,0.57273084,0.12235782,0.23434438,0.42726919,0.11198656,201.12494,150.44681,32.141354,61.558353,112.23647,29.416998,1.385,-1.3839999,1.385,-1.3839999,0.21732852,0.20086706,0.76565564,0.57273084,0.12235782,0.23434438,0.42726919,0.11198656,201.12494,150.44681,32.141354,61.558353,112.23647,29.416998,0.21732852,0.20086706,15.39,6.6352043,3.9861591,11.670149,4.9476457,2.9334927,3.0389349,37.362724,18.193277,7.1516094,2,0,0,0,11,27.133842,0,0,0,176.37814,51.341549,0,3.0488,10.999887,15.490929,58.724319,0,0,11.614578,0,91.71653,0,111.04411,6.9976001,58.724319,10.999887,0,16.858006,3.5006065,88.215919,15.490929,105.80067,52.599998,0.82394391,262.68329,338.24023,3.3169999,3.4427271,-156.02672,-905.74536,-103.9203,-9.7203197,9.7203197,-0.91746002,57.226582,16.62302,-1.7398953,30.34831,0.043038819,-4.1548705,-0.0029864453,2.7800612,0.27340299,7.4351387,32.088207,3.158246,-155.5845,-895.94183,-118.02205,-9.7319803,9.7319803,-1.05239,0.70843548,3802.3821,3.6937408,3.2462006,-143.91901,-888.92883,-117.25549,-9.5953999,9.5953999,-0.96087003,479.02917,232.76591,246.26328,382.1232,96.905991,322.38077,340.82837,13.497367,18.44759,0.48591176,0.51408827,0.79770339,0.20229663,0.67298776,0.71149814,279.84283,1.135053,0.05005255,3.0899005,1.7872599,0.69128573,245.53125
mol63,O=C1C=Cc2ccccc2C=C1CC,49,7,0.42857143,0.75,4,2.5215614,7.3354659,280,23,6,26,31.086166,1.1956217,12,2,0.074074075,6,27,3,2,0.074074075,18,0,8.1568069,7.7485585,4.8301682,4.6260443,1,184.23799,14,0,0,13,0,0,0,0,1,0,0,15,9.9662552,8.9662552,6.8088617,6.2315116,0,0.61744827,4.9068904,70,2.0269275,0.75344074,-0.75344074,0.2417534,0.38173884,21.326929,29.857702,0,8.458519,0,0,0,39.836739,80.022194,0,0,0,13.566921,0,0.92973018,0.6910786,0.070269801,0.070269801,0.30892143,0,179.50209,133.42586,13.566921,13.566921,59.64315,0,0.75199997,-0.75300002,0.75199997,-0.75300002,0.24202128,0.38247013,0.92973018,0.67963946,0.070269801,0.070269801,0.32036054,0,179.50209,131.21732,13.566921,13.566921,61.851692,0,0.24202128,0.38247013,10.515555,4.6799998,2.3431952,7.16224,3.0825601,1.5039999,1.5770025,31.683516,14.076484,5.780138,1,0,0,0,12,13.566921,0,0,0,162.50203,8.458519,0,3.0759001,0,5.6876111,23.862217,0,6.37115,3.185575,0,88.215919,54.154774,33.326015,5.8751001,23.862217,0,0,9.5567245,0,107.08433,40.97398,33.326015,17.07,0.66909617,193.06902,275.35352,3.2579999,3.9840674,-93.176582,-526.16022,18.05596,-9.1083803,9.1083803,-0.77610999,47.951736,20.792292,-0.042033646,29.848076,0.0043860977,-1.8520643,-0.74162692,2.9840555,0.97170085,-4.9354463,29.890108,3.3275995,-93.351967,-525.47498,12.18096,-9.1314497,9.1314497,-0.69332999,0.48760071,1417.5836,2.7738614,3.7685001,-87.485558,-516.06897,17.76808,-9.1988401,9.1988401,-0.87326998,395.71872,214.91222,177.20322,371.69168,24.027056,161.614,133.43402,37.709011,28.179972,0.54309338,0.44780093,0.93928248,0.060717508,0.40840623,0.33719409,217.74184,0.93314588,0.042476621,2.7458992,1.6413859,0.5659259,197.4375
mol839,N1=NC(C=C1c1ccccc1)c1ccccc1C,107.5,10,0.5,1,5,3.0741377,8.0239334,624,25,12,31,39.474369,1.2733668,13,3,0.090909094,12,33,2,3,0.090909094,19,0,10.16793,9.2735023,5.9625978,5.3153839,0,233.29399,18,0,0,16,0,0,0,2,0,0,0,20,12.372033,10.957819,8.8433371,7.5268402,0,0.53921634,5.321928,94,1.5453357,0.95943218,-0.95943218,0.16930361,0.17522673,15.004698,49.353413,0,6.6995511,0,0,0,35.419662,110.29414,0,18.842079,0,0,0,1,0.69841433,0,0,0.30158564,0,235.61354,164.55588,0,0,71.057663,0,0.95999998,-0.95999998,0.95999998,-0.95999998,0.16875,0.175,1,0.69841433,0,0,0.30158564,0,235.61354,164.55588,0,0,71.057663,0,0.16875,0.175,13.005,5.9698215,2.9629629,8.4984856,3.7928009,1.8433825,1.7907258,39.028309,15.531691,7.3222966,2,0,0,0,15,18.842079,0,0,0,200.81857,6.6995511,0,4.38201,0,0,0,3.9819686,9.5567245,33.326015,0,179.18858,0,33.326015,7.2799001,0,33.326015,3.9819686,9.5567245,2.7567475,176.43184,0,33.326015,24.719999,0.6805436,235.61354,342.80536,5.2600002,3.8171248,-114.35538,-718.97552,153.46301,-9.3311396,8.71387,-5.6126099,59.488392,17.319857,0.59927732,34.22604,0.0080319969,-1.9511572,-0.59199488,4.3237062,0.059141189,4.2027502,33.626762,3.8089576,-114.50243,-712.23578,119.12919,-9.2879896,8.8329401,-5.6422,0.56598157,2781.1545,3.4527154,3.7628469,-104.79747,-701.31458,136.14175,-9.45508,8.8359699,-5.7558198,466.09268,241.57701,224.51567,466.09268,0,231.91393,215.53503,17.06134,16.378887,0.5183025,0.48169747,1,0,0.49757043,0.46242958,264.96225,0.96340275,0.093704045,3.4939249,1.2675058,1.0695294,242.15625
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mol45,O=C1OOC(=O)C1(C)C,44.5,4,0.5,1,2,1.7018182,6.0582328,77,12,0,15,23.483944,1.5655962,6,2,0.13333334,0,15,2,2,0.13333334,13,0,5.1329932,3.5,2.4831634,1.5,1,130.099,9,0,0,5,0,0,0,0,4,0,0,9,7.0689139,3.6547005,4.0485473,1.5773503,0,0.7642045,4.1699252,46,2.7029426,0.90263611,-0.90263611,0.34100991,0.28931275,25.592316,0,0,0,0,0,29.416998,37.495354,0,14.466941,0,0,27.133842,0,0.57831067,0.58980554,0.20233212,0.42168933,0.41019446,0.21935722,77.554611,79.096138,27.133842,56.550838,55.009315,29.416998,0.89999998,-0.90200001,0.89999998,-0.90200001,0.34222221,0.28935698,0.57831067,0.58980554,0.20233212,0.42168933,0.41019446,0.21935722,77.554611,79.096138,27.133842,56.550838,55.009315,29.416998,0.34222221,0.28935698,7.1111112,2,0.99653977,5.6788149,1.5464489,0.74665743,0.97577751,16.008759,10.391242,2.8051159,2,0,0,0,3,27.133842,0,0,0,58.816898,43.883938,0,0.0276,0,15.490929,75.15567,0,0,0,0,0,0,66.652031,2.5964999,75.15567,0,0,0,0,0,15.490929,66.652031,52.599998,0.90187705,134.10545,144.25359,0.99000001,3.5146136,-86.78994,-353.06253,-83.806107,-11.54245,11.54245,-0.10111,11.199961,4.3962388,0.37554398,4.8145638,1.2385195e-05,-1.4536779,0.31327441,0.362564,0.025678346,1.3133069,4.4390202,3.1732669,-87.182877,-352.26648,-95.392517,-11.67754,11.67754,-0.19305,0.48286074,443.48471,1.8463004,2.6289141,-80.558998,-343.22791,-111.66758,-11.72044,11.72044,-1.0393,277.2637,131.56332,145.70039,181.15436,96.109352,118.40699,131.42175,14.137066,13.01476,0.47450611,0.52549392,0.65336484,0.34663516,0.42705548,0.47399551,134.86139,1.2046204,0.79136503,1.2289094,1.1437559,1.0932218,108
mol113,O=C(C)c1ccc2ccccc2c1,55,7,0.42857143,0.75,4,2.5712812,7.0909653,238,18,10,23,27.803095,1.2088301,10,2,0.083333336,11,24,1,2,0.083333336,12,0,7.4497004,7.0414519,4.2695084,4.0653839,0,170.211,13,0,0,12,0,0,0,0,1,0,0,14,9.2591486,8.2591486,6.2708569,5.6935067,0,0.64772749,4.8073549,66,1.9373349,0.70680743,-0.70680743,0.22655576,0.41362837,15.004698,29.857702,0,8.458519,0,0,0,35.419662,73.529427,0,0,0,13.566921,0,0.92284375,0.69675928,0.077156268,0.077156268,0.30324075,0,162.27,122.51601,13.566921,13.566921,53.320919,0,0.70599997,-0.70599997,0.70599997,-0.70599997,0.2266289,0.41359773,0.92284375,0.69675928,0.077156268,0.077156268,0.30324075,0,162.27,122.51601,13.566921,13.566921,53.320919,0,0.2266289,0.41359773,9.5510206,4.0221605,2.0833333,6.2909389,2.5455513,1.274,1.2318391,28.58993,11.89007,5.3709898,1,0,0,0,11,13.566921,0,0,0,146.69353,8.458519,0,3.0423999,0,5.6876111,0,0,27.047791,0,0,128.64822,0,33.326015,5.3952498,23.862217,0,0,3.185575,5.1459289,123.50229,5.6876111,33.326015,17.07,0.67833591,175.83693,250.92435,3.0179999,2.8743293,-86.458908,-456.62219,3.66682,-8.9337797,8.9337797,-0.68826002,37.850826,2.2994394,-0.44446397,32.024212,3.1808908e-05,-0.74764174,0.51323831,3.2614191,0.027045058,-0.2475145,32.468674,2.7304149,-86.592476,-453.66882,3.78389,-8.81215,8.81215,-0.74961001,0.51615214,1263.7117,2.7247722,2.7203619,-81.045273,-447.00827,-0.42192999,-9.0479898,9.0479898,-0.76691002,368.98602,193.44229,175.54375,339.48306,29.502974,136.57025,123.93388,17.898539,12.636368,0.52425367,0.47574633,0.92004311,0.079956889,0.37012309,0.33587691,202.37903,0.92537409,0.008848072,2.8247228,1.4506536,0.26570526,183.9375
mol3965,[Cl+3]([O-])([O-])([O-])[O-].o1c2[c+]cc(C)c3cc(oc3c2c2cc(OC)ccc12)C,275.5,9,0.8888889,8,1,2.9103453,8.5770702,830,39,17,41,66.346138,1.6181985,15,4,0.093023255,20,43,0,4,0.093023255,23,0,14.955733,10.964102,8.7565765,5.4760675,0,378.76398,26,0,0,18,1,0,0,0,7,0,0,28,19.060114,12.438793,12.169035,7.4206867,0,0.41210872,5.8073549,140,1.6267101e-08,2.3447359,-2.3447359,0.14501423,0.19578935,57.215591,38.316223,35.64587,20.713423,0,0,12.723906,86.514969,0,14.74075,0,64.77565,0,7.5112681,0.74860597,0.5132004,0.21376692,0.25139406,0.4867996,0.037627142,253.14682,173.54265,72.286919,85.010826,164.61501,12.723906,2.3469999,-2.3440001,2.3469999,-2.3440001,0.14486578,0.19581911,0.74860597,0.5132004,0.21376692,0.25139406,0.4867996,0.037627142,253.14682,173.54265,72.286919,85.010826,164.61501,12.723906,0.14486578,0.19581911,20.727041,8.1632652,4.8994083,16.818024,6.5649271,3.9150586,4.2465038,49.475895,27.658106,9.3282108,4,0,2,0,13,64.77565,0,30.549246,0,197.09271,49.803867,0,4.7635398,10.999887,0,100.00406,0,8.6343956,54.39856,0,128.08662,0,71.895454,8.6671,119.01875,10.999887,0,13.877824,22.227524,105.85911,0,102.0359,103.79,0.85257363,338.15765,444.25955,6.2360001,36.441193,-221.3889,-1455.663,271.57724,-9.3126898,9.3126898,-3.87376,56.703079,27.813362,-6.434401,25.760567,0.01219694,-101.95892,-1.982537,4.8942747,20.657534,0.2052162,32.194969,41.080307,-221.10013,-1423.2097,316.22,-8.82967,8.82967,-4.2341499,10.910465,8824.0479,4.8266921,39.733829,-204.98247,-1436.608,-36.396999,-9.66784,9.66784,-4.15727,604.63184,339.52893,265.10294,420.733,183.89885,796.87439,621.40125,74.426003,175.47313,0.56154656,0.43845347,0.6958499,0.30415013,1.3179498,1.0277349,364.55737,1.1466296,0.0099954326,4.3345819,2.0736012,0.43335918,330.32812
mol4081,O=[N+]([O-])c1ccc(C=Cc2ccc(cc2)C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1,294,19,0.47368422,0.89999998,10,4.0603676,9.8377743,4259,53,18,48,84.667732,1.7639111,14,8,0.16,18,50,6,10,0.2,26,0,17.137745,12.082904,9.4738226,7.1188021,0,462.37399,34,0,0,22,0,0,0,4,8,0,0,36,24.827698,14.518297,16.150774,10.198639,0,0.33644459,6.1699252,172,1.3771098,2.6188409,-2.6188409,0.108685,0.098641835,24.509808,104.75443,0,0,0,26.798204,0,53.436695,73.529427,0,0,0,135.7242,0,0.61188936,0.627316,0.32411534,0.38811064,0.37268397,0.063995294,256.23035,262.69031,135.7242,162.5224,156.06244,26.798204,2.618,-2.618,2.618,-2.618,0.10886173,0.098548509,0.61188936,0.627316,0.32411534,0.38811064,0.37268397,0.063995294,256.23035,262.69031,135.7242,162.5224,156.06244,26.798204,0.10886173,0.098548509,28.569445,13.5168,8.2580643,19.032738,8.8841372,5.3764014,4.9732194,58.871101,20.328897,11.596895,0,0,0,0,22,0,0,0,0,246.26521,162.5224,0,5.6602001,0,28.342464,0,203.74004,12.7423,0,0,176.43184,70.572739,11.02699,12.37996,28.342464,0,203.74004,12.7423,11.02699,176.43184,70.572739,0,183.28,0.85571074,418.75275,540.33911,6.9239998,6.9434605,-276.88147,-1929.4329,133.55695,-9.6995401,9.6995401,-1.9161201,107.06721,13.153109,-14.789717,56.728039,0.061804403,-13.929507,2.7422328,5.8670945,0.7148422,28.514933,71.517754,6.9389343,-277.45462,-1918.8125,174.42998,-9.6915302,9.6915302,-2.03929,1.8609182,19557.979,6.5037718,7.149857,-251.80138,-1887.1754,80.857552,-9.8723698,9.8723698,-1.97017,715.77179,308.15878,407.61301,397.54028,318.23148,806.7597,1067.1309,99.454208,260.37112,0.43052658,0.56947339,0.55540091,0.44459909,1.1271186,1.4908813,440.48508,1.1925981,0.015885418,5.8595405,1.4942623,0.73852104,387.70312
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mol991,OC(C)C(O)c1ccc2cc(OC)ccc2c1,115,10,0.5,1,5,3.0254464,7.8550062,530,26,10,33,44.40715,1.3456712,16,7,0.20588236,11,34,0,7,0.20588236,23,0,9.9214773,8.6188021,5.5541968,4.4254265,0,232.27899,17,0,0,14,0,0,0,0,3,0,0,18,12.413849,9.7067423,8.1133919,5.8433366,0,0.54234898,5.1699252,86,1.89886,1.4708236,-1.4708236,0.14301065,0.26459289,37.793816,60.282696,4.9049287,0,20.648346,0,0,62.138008,36.764713,0,0,0,0,18.038837,0.83918625,0.48609927,0.074983314,0.16081376,0.5139007,0.085830443,201.88416,116.94156,18.038837,38.687183,123.62978,20.648346,1.471,-1.47,1.471,-1.47,0.14276002,0.26462585,0.83918625,0.48609927,0.074983314,0.16081376,0.5139007,0.085830443,201.88416,116.94156,18.038837,38.687183,123.62978,20.648346,0.14276002,0.26462585,13.432098,5.7600002,3.0625,10.471027,4.4144688,2.3153934,2.7190604,37.714687,19.407312,6.6626582,2,0,0,2,13,0,0,0,0,183.46051,10.962276,27.133842,2.3580999,61.77034,0,6.4686494,0,3.185575,35.383869,0,111.00504,6.4686494,38.569443,6.7251601,0,61.77034,0,21.366301,5.1459289,105.85911,0,68.709885,49.689999,0.71183598,240.57133,326.30969,2.5250001,3.5711391,-128.97273,-774.3819,-103.40734,-8.65306,8.65306,-0.52781999,55.098526,7.7680163,-0.48343748,38.466259,0.0084577436,-0.53102034,0.26930332,4.4376559,0.8154735,4.1488366,38.949696,2.7891972,-129.35344,-767.80524,-97.123207,-8.5457296,8.5457296,-0.57563001,0.61299449,2882.9668,3.5230179,3.5674512,-120.81819,-761.42487,-94.077271,-8.7826204,8.7826204,-0.65875,461.90347,304.66812,157.23534,374.28632,87.617157,448.16681,231.13596,147.43279,217.03085,0.65959263,0.34040737,0.81031281,0.18968716,0.9702608,0.50039881,265.40921,0.98319149,0.070352532,3.5139022,1.3550076,0.93202919,236.25
mol3074,Oc1c(cc(cc1C(C)(C)C)C(=Nc1ccc(C)cc1)Nc1ccc(C)cc1)C(C)(C)C,206.5,12,0.5,1,6,3.400213,9.7608414,2788,51,18,68,84.948723,1.249246,36,15,0.21428572,18,70,1,16,0.22857143,51,0,20.667931,19.273502,11.218255,10.047435,0,428.62,32,0,0,29,0,0,0,2,1,0,0,34,23.681435,21.26722,14.841373,12.63103,0,0.35236704,6.0874629,170,1.8005441,1.9530314,-1.9530314,0.11128171,0.18394634,111.27735,57.811932,11.190562,8.6190128,10.324173,0,0,115.44186,165.92276,0,0,5.6825762,0,7.9044313,0.9516139,0.59685707,0.027494343,0.04838609,0.40314296,0.020891748,470.26349,294.95163,13.587008,23.91118,199.22304,10.324173,1.9579999,-1.9529999,1.9579999,-1.9529999,0.11082737,0.18381977,0.9516139,0.59685707,0.027494343,0.04838609,0.40314296,0.020891748,470.26349,294.95163,13.587008,23.91118,199.22304,10.324173,0.11082737,0.18381977,26.602076,10.726644,7.25,20.427286,8.1620274,5.4811931,5.2102523,78.046547,41.335453,13.356569,2,0,0,2,25,5.6825762,0,0,5.6825762,404.39523,33.048183,13.566921,7.7944398,25.385227,20.338671,0,0,15.927875,16.78553,0,176.43184,0,277.36505,13.76845,0,42.170757,0,21.171303,23.524246,176.43184,2.3279202,266.60812,44.619999,0.64765799,494.17465,661.79987,8.2530003,2.3825755,-214.32079,-2040.4574,25.28826,-8.2460299,8.2460299,-0.1419,129.4252,13.930382,-3.4916437,76.611916,0.059614524,4.7102633,1.5764288,11.892989,1.2002019,25.353872,80.103561,2.4507201,-214.76964,-2017.6587,47.17918,-8.3928003,8.3928003,-0.50665998,0.24956439,8136.0225,4.3568225,2.2738404,-199.88298,-2011.2041,1.69841,-8.3108997,8.3108997,-0.17645,757.05048,510.07361,246.97685,743.94055,13.109943,998.72412,482.34579,263.09677,516.37836,0.67376435,0.32623565,0.98268288,0.017317133,1.3192306,0.63713825,512.55273,0.93039209,0.25491521,3.6931312,2.6239812,1.8646297,460.6875
mol537,S=C1Oc2ccccc2C=C1C(=O)OCC,90.5,9,0.44444445,0.80000001,5,2.8491554,7.7021065,431,24,6,26,41.217712,1.5852968,10,4,0.14814815,6,27,3,4,0.14814815,18,0,9.5433483,7.0938582,5.3293514,3.6118073,0,234.27499,16,0,0,12,0,0,0,0,3,0,1,17,11.543606,8.1293917,7.7195454,4.8400998,0,0.56510133,5.0874629,80,1.9593147,1.1725328,-1.1725328,0.25192633,0.27294213,25.43928,55.476055,31.384512,0,0,14.708499,0,43.257484,36.764713,0,0,0,13.566921,5.0075121,0.85247254,0.43703216,0.082331665,0.14752747,0.56296784,0.065195814,192.32204,98.596634,18.574432,33.282932,127.00835,14.708499,1.171,-1.173,1.171,-1.173,0.25192145,0.27280477,0.85247254,0.43703216,0.082331665,0.14752747,0.56296784,0.065195814,192.32204,98.596634,18.574432,33.282932,127.00835,14.708499,0.25192145,0.27280477,12.456747,5.5576558,2.8311112,9.5673075,4.1867099,2.1018682,2.5034714,33.093929,16.86207,6.3945518,2,0,0,0,9,44.951431,0,0,0,134.92648,38.609112,0,2.1249001,10.999887,10.945494,34.862103,20.926258,3.185575,3.185575,0,70.572739,17.643185,83.761475,6.4278998,34.862103,10.999887,0,11.614578,0,70.572739,49.514938,78.518044,67.620003,0.80038655,225.60498,292.7023,2.059,4.5158415,-122.62979,-683.99084,-45.832249,-8.9671402,8.9671402,-1.55715,48.317471,14.450006,-0.35855824,29.542004,0.10720011,-1.9492172,0.32312286,1.8382875,0.12466241,2.0568492,29.900562,4.9957805,-124.43417,-680.55908,-62.129299,-9.0581703,9.0581703,-1.44174,0.1656893,2250.9297,3.0996881,5.4610577,-114.51378,-668.39612,-37.802261,-9.1670599,9.1670599,-1.90738,441.55957,299.48523,142.07434,403.56741,37.992172,350.6972,166.6532,157.41089,184.04401,0.67824423,0.32175577,0.91395915,0.086040869,0.79422396,0.37741953,244.90559,1.1062121,0.039839633,3.3824015,1.3832519,0.67512292,211.78125
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mol1198,BrCC(=O)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C,124,10,0.5,1,5,3.1441102,9.5093603,2080,39,0,52,84.840324,1.6315447,23,21,0.41176471,0,51,6,21,0.41176471,45,0,18.178307,11.723615,9.4160566,4.550477,1,483.26398,29,0,1,17,0,0,0,0,11,0,0,28,22.723249,12.187716,13.382024,5.036581,0,0.35305744,5.8073549,130,6.0927243,3.2379839,-3.2379839,0.080225132,0.096574895,166.24995,49.288589,14.714787,13.363448,0,73.542496,0,0,43.624847,0,0,0,81.401527,12.518781,0.63171065,0.30249354,0.20655243,0.36828935,0.69750643,0.16173692,287.24164,137.54515,93.920303,167.4628,317.15927,73.542496,3.233,-3.2379999,3.233,-3.2379999,0.080420665,0.096664608,0.63171065,0.30249354,0.20655243,0.36828935,0.69750643,0.16173692,287.24164,137.54515,93.920303,167.4628,317.15927,73.542496,0.080420665,0.096664608,29,14.910153,12.444445,25.97691,13.301103,11.067963,11.914536,57.128239,41.761761,10.187832,6,0,0,0,12,81.401527,0,0,0,262.4118,94.519798,0,0.2403,0,44.414932,224.04733,39.664192,0,0,0,0,0,212.58417,9.7650003,198.17274,0,0,25.874598,0,0,84.079124,212.58417,148.57001,0.93193543,454.70444,518.55951,-0.42904001,9.2788944,-276.30453,-2197.6965,-434.55997,-10.77727,10.77727,-0.45543,68.319717,38.807636,-5.9525743,23.044464,0.12398113,-5.4928303,0.22843008,5.9685388,1.7017133,0.14666526,28.997038,6.5114985,-277.13422,-2128.281,-410.09103,-11.0541,11.0541,-0.52142,1.7595798,7226.1514,3.8668854,7.9769492,-258.17084,-2169.231,-441.99738,-10.86258,10.86258,-0.92128998,634.54541,387.23438,247.31102,438.93262,195.61278,1251.9287,800.79303,139.92336,451.13568,0.61025482,0.38974518,0.6917277,0.3082723,1.9729538,1.261995,443.81772,1.2451246,0.26359895,2.8791559,2.153249,1.478213,388.125
mol3093,S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1)c1ccccc1OC,207.5,11,0.45454547,0.83333331,6,3.2332129,8.620285,1046,34,17,36,60.814331,1.6892869,14,4,0.1025641,17,39,0,4,0.1025641,22,0,12.748137,9.2735023,7.8152699,4.2767091,0,310.38098,22,0,0,16,0,0,0,4,1,0,1,25,14.940947,10.828063,10.864505,6.1329932,0,0.47938794,5.643856,120,1.4160354,1.6076797,-1.6076797,0.12954159,0.21596697,24.997658,66.117081,13.741035,11.190562,13.166624,0,0,26.718348,105.54494,18.842079,0,3.8753545,0,2.503756,0.93182451,0.5493055,0.022250323,0.06817548,0.4506945,0.045925155,267.1517,157.48448,6.3791108,19.545734,129.21295,13.166624,1.609,-1.608,1.609,-1.608,0.12927283,0.21579602,0.93182451,0.5493055,0.022250323,0.06817548,0.4506945,0.045925155,267.1517,157.48448,6.3791108,19.545734,129.21295,13.166624,0.12927283,0.21579602,15.5232,6.8571429,3.04,11.859602,5.1664934,2.2674627,2.785116,45.597103,22.140898,8.7777672,2,0,0,1,14,18.842079,0,0,9.4210396,210.78819,35.319462,0,3.1691999,10.999887,52.990814,0,0,3.185575,36.076946,0,164.30215,2.3471277,37.462971,8.6522703,0,46.102474,0.69307917,10.776131,23.401724,158.78867,0,67.603409,51.970001,0.77929884,286.69745,398.28238,3.5639999,6.0829453,-155.19797,-1061.4924,146.79042,-8.43682,8.43682,-0.66534001,69.039513,13.159575,3.5278935,40.047386,0.058970377,-4.4194088,-0.62657464,5.7871685,0.83538723,10.612992,36.519493,5.7977953,-156.9935,-1060.2609,86.179428,-8.9387197,8.9387197,-0.50797999,0.62858272,4301.9976,3.7229526,6.5410438,-140.32582,-1032.2717,120.2982,-8.8705502,8.8705502,-0.9052,543.67542,299.215,244.4604,523.8468,19.828608,481.43695,393.09232,54.754608,88.344627,0.55035597,0.44964403,0.96352857,0.036471408,0.88552278,0.72302759,320.53052,1.0740408,0.11227315,3.7521985,1.6047435,1.2572562,288.98438
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mol1887,O=C1C=C2CCC3C4CCC(O)C4(C)CCC3C2(C)CC1,155,10,0.5,1,5,2.9431849,8.50912,802,44,0,49,57.804222,1.179678,28,3,0.057692308,0,52,2,3,0.057692308,50,0,13.399068,12.543606,8.8695717,8.4072495,0,288.431,21,0,0,19,0,0,0,0,2,0,0,24,14.828063,12.828063,9.9491606,8.7944603,0,0.49641782,5.5849624,126,1.6248019,1.2582747,-1.2582747,0.16673627,0.31093264,115.33596,13.4357,0,8.458519,10.324173,0,0,73.164093,39.703896,0,0,0,13.566921,7.7675405,0.88763845,0.47630599,0.075719416,0.11236156,0.52369404,0.036642142,250.09818,134.20245,21.334461,31.658634,147.55435,10.324173,1.262,-1.26,1.262,-1.26,0.16640253,0.31031746,0.88763845,0.47630599,0.075719416,0.11236156,0.52369404,0.036642142,250.09818,134.20245,21.334461,31.658634,147.55435,10.324173,0.16640253,0.31031746,14.583333,4.7468772,1.9262782,13.410684,4.3459916,1.7576534,2.7753675,53.714203,31.567797,8.313427,2,0,0,1,18,13.566921,0,0,0,218.38603,8.458519,13.566921,3.8792,25.385227,5.6876111,30.330866,0,13.232388,3.185575,0,17.643185,150.94725,66.652031,8.2716799,23.862217,25.385227,13.232388,9.6542244,0,168.59042,5.6876111,66.652031,37.299999,0.67664641,281.75681,426.26547,3.102,2.9136868,-150.07199,-1221.8198,-109.03891,-9.9953098,9.9953098,0.01263,74.978394,19.700733,-1.018634,39.382961,0.11855929,-4.1864414,0.31569734,8.6151123,0.091132954,6.8453274,40.401596,2.3397164,-150.5042,-1204.3907,-66.19194,-10.14154,10.14154,-0.22046,0.3568587,3276.5703,3.3704569,2.492521,-141.8847,-1207.5785,-106.49517,-10.15239,10.15239,-0.084169999,489.2291,364.79871,124.43039,415.73022,73.498894,460.37598,156.78229,240.36832,303.59369,0.74566031,0.25433972,0.8497659,0.15023409,0.94102329,0.32046804,314.36459,0.95487189,0.19341905,2.897099,1.5013655,1.2741277,302.0625
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mol343,O=C(C)CC(=O)c1ccc2ccccc2c1,77.5,9,0.44444445,0.80000001,5,2.9430466,7.6839004,451,22,10,28,36.283421,1.2958364,12,4,0.13793103,11,29,2,4,0.13793103,16,0,9.0650549,8.248559,5.1807394,4.772491,1,212.248,16,0,0,14,0,0,0,0,2,0,0,17,11.543606,9.5436058,7.6647038,6.5100031,0,0.56510133,5.0874629,80,1.8581153,1.0074822,-1.0074822,0.16897795,0.29504001,23.535469,38.559017,8.458519,8.458519,0,0,0,35.419662,73.529427,0,0,0,27.133842,0,0.87385148,0.63266593,0.12614849,0.12614849,0.3673341,0,187.9606,136.08293,27.133842,27.133842,79.01152,0,1.007,-1.008,1.007,-1.008,0.16881827,0.29464287,0.87385148,0.63266593,0.12614849,0.12614849,0.3673341,0,187.9606,136.08293,27.133842,27.133842,79.01152,0,0.16881827,0.29464287,12.456747,5.5576558,3.25,8.3726683,3.625654,2.0728967,1.8972749,34.245518,15.034484,6.3990588,2,0,0,0,12,27.133842,0,0,0,162.50203,16.917038,0,3.0016,0,11.375222,23.862217,0,27.047791,0,0,128.64822,18.868406,33.326015,6.3576498,47.724434,0,0,3.185575,5.1459289,142.3707,11.375222,33.326015,34.139999,0.70523298,215.09445,300.96152,2.661,4.8304796,-112.64897,-636.33972,-31.214899,-9.1002197,9.1002197,-0.92377001,40.638897,2.7146678,-1.722497,33.357845,0.025544198,-2.3181636,0.54796058,3.5618186,0.11289853,0.43105853,35.080341,4.5253406,-112.87243,-630.52185,-29.130341,-8.9455299,8.9455299,-0.94079,0.77813447,2391.1204,3.3564403,4.5709467,-105.39294,-624.06555,-37.221569,-9.19172,9.19172,-1.00019,432.10406,227.17041,204.93367,376.59244,55.511635,228.7606,206.57314,22.236734,22.187458,0.52573079,0.47426924,0.87153178,0.1284682,0.5294109,0.4780634,240.33315,0.97880614,0.031962153,3.3457708,1.4571176,0.59815568,216.84375
mol2890,BrCc1c2ccccc2c(CBr)c(CBr)c1CBr,197,7,0.2857143,0.40000001,5,2.6015272,8.1041489,529,33,10,30,42.884197,1.4294733,12,4,0.12903225,11,31,0,4,0.12903225,20,0,15.993672,8.1378279,10.046484,4.4915638,1,499.866,18,0,4,14,0,0,0,0,0,0,0,19,13.120955,9.1209555,8.7779169,5.9494896,0,0.52150291,5.2479277,90,2.2778544,0.70962322,-0.70962322,0.087892629,0.1221955,69.103012,17.061544,0,0,0,0,0,13.251238,223.51901,0,0,0,0,0,1,0.73318279,0,0,0.26681718,0,322.93481,236.77025,0,0,86.164558,0,0.708,-0.70999998,0.708,-0.70999998,0.087570623,0.12253521,1,0.73318279,0,0,0.26681718,0,322.93481,236.77025,0,0,86.164558,0,0.087570623,0.12253521,14.409972,6.43787,2.5246549,19.439072,8.8372946,3.5102394,9.5438232,44.841515,18.278484,9.049818,0,0,0,0,18,0,0,0,0,314.39325,0,0,7.4850001,0,0,0,0,12.7423,0,0,75.718666,0,258.76813,9.5291996,0,0,0,12.7423,5.1459289,145.52448,0,183.81638,0,1.205792,322.93481,414.55411,6.8460002,1.5611935,-146.1862,-865.62445,41.24152,-8.9869404,8.9869404,-1.16737,60.860161,4.72363,0.26800716,43.93314,0.0040125712,-0.88195306,0.30812696,9.5227757,0.041000415,2.3684769,43.665131,2.1568758,-145.27657,-861.60181,44.706001,-9.1501503,9.1501503,-1.44459,0.077049464,6182.4424,3.5168452,2.122298,-141.27838,-863.18378,41.248329,-9.1638098,9.1638098,-1.68743,520.93976,140.66626,380.27353,520.93976,0,99.591713,269.9942,239.60727,170.4025,0.27002403,0.729976,1,0,0.19117701,0.51828295,334.28195,1.521011,0.088122047,2.3961535,2.1597536,0.71130675,328.64062
mol1509,O=[N+]([O-])c1ccc(OC(=O)c2ccccc2)cc1,139,11,0.45454547,0.83333331,6,3.2419651,8.0024271,680,24,12,27,43.746922,1.6202563,9,4,0.14285715,12,28,2,4,0.14285715,14,0,9.2763596,7.1961522,5.1831784,3.9820509,0,243.21799,18,0,0,13,0,0,0,1,4,0,0,19,12.957819,8.6733618,8.6647034,5.7828231,0,0.52150291,5.2479277,88,1.7109121,1.3802276,-1.3802276,0.21646298,0.19847752,26.718348,50.875027,0,0,0,21.408051,0,49.019615,36.764713,0,0,0,50.001724,0,0.69585353,0.578336,0.21296589,0.30414644,0.421664,0.091180548,163.3777,135.78606,50.001724,71.409775,99.001427,21.408051,1.3839999,-1.381,1.3839999,-1.381,0.21604046,0.19840695,0.69585353,0.578336,0.21296589,0.30414644,0.421664,0.091180548,163.3777,135.78606,50.001724,71.409775,99.001427,21.408051,0.21604046,0.19840695,14.409972,6.9632001,4.2666669,9.586792,4.5096192,2.7084799,2.4018211,33.189137,13.968863,6.5163264,1,0,0,0,11,13.566921,0,0,0,148.51303,66.301376,0,2.8139999,10.999887,14.83108,0,50.935009,27.047791,0,0,158.78867,0,8.0001755,6.4496899,30.947832,10.999887,50.935009,8.4290028,2.7567475,158.78867,7.7454643,0,72.120003,0.80001909,234.78748,304.01526,3.4360001,7.3881655,-141.90775,-778.50787,-13.82916,-10.31945,10.31945,-1.19587,57.49593,9.2480364,-3.3037422,38.266174,0.019837148,-3.4866495,1.3217841,3.2329905,0.12128692,5.4071064,41.56992,7.5107465,-142.22667,-772.3421,-5.27633,-10.00636,10.00636,-1.34153,1.2561417,3482.6033,3.7840264,7.3109789,-130.60294,-759.08179,-28.85976,-10.36469,10.36469,-1.219,451.74014,235.62061,216.11952,335.91382,115.82632,326.09891,298.46106,19.501081,27.637854,0.52158439,0.47841561,0.74359965,0.25640035,0.72187281,0.66069192,249.00203,1.1260092,0.068382204,3.6870196,1.0667257,0.96415526,216
mol3606,O=C1Nc2cc(ccc2C1)CC(=O)O,238,8,0.5,1,4,2.7702973,7.2889504,307,17,6,23,37.538433,1.6321057,9,3,0.125,6,24,2,3,0.125,16,0,7.4099746,5.6462646,4.2841024,3.1522474,0,191.18599,14,0,0,10,0,0,0,1,3,0,0,15,10.129392,6.4222851,6.6478672,4.0993195,0,0.61744827,4.9068904,72,1.8669651,1.3928683,-1.3928683,0.18949643,0.23765489,23.761095,30.198784,0,8.6190128,23.273705,14.708499,0,16.671984,24.509808,0,0,0,27.133842,7.9044313,0.58694422,0.43115491,0.1982014,0.41305575,0.56884509,0.21485436,103.76068,76.220062,35.038273,73.020477,100.5611,37.982204,1.392,-1.3940001,1.392,-1.3940001,0.18965517,0.2374462,0.58694422,0.43115491,0.1982014,0.41305575,0.56884509,0.21485436,103.76068,76.220062,35.038273,73.020477,100.5611,37.982204,0.18965517,0.2374462,10.515555,4.2448978,2.5344,7.5733685,2.9717793,1.7359775,1.6075987,27.107138,12.414863,5.0375395,3,0,0,3,7,13.566921,0,0,5.6825762,83.459549,34.357582,27.133842,0.80824,0,31.014997,47.724434,25.385227,6.37115,37.736813,0,52.929554,0,2.7567475,5.0115499,47.724434,0,25.385227,6.37115,20.767498,90.666367,13.004248,0,66.400002,0.79708135,176.78116,239.85756,0.77899998,4.987072,-111.55699,-560.24445,-93.482903,-9.0373001,9.0373001,-0.23459999,26.797924,12.899844,-3.2359459,13.742887,0.0055896821,-6.8304181,-0.5541122,2.5813179,0.20781714,-1.8776023,16.978834,4.7989106,-111.87342,-558.89307,-102.05557,-8.9909201,8.9909201,-0.44916999,0.87880701,1756.1405,3.0307603,4.9199739,-102.65855,-547.2605,-107.99152,-8.8903904,8.8903904,-0.28284001,380.21832,230.76071,149.45761,222.28143,157.93689,321.2189,208.3439,81.303101,112.875,0.60691637,0.39308366,0.58461523,0.41538477,0.84482753,0.54795861,203.72606,1.0893788,0.055125061,2.7523608,1.3137547,0.64621931,175.5
mol3196,O=C(N(c1ccccc1)C(=O)C1(C)CCC(C)C1(C)C)C1(C)CCC(C)C1(C)C,212,10,0.5,1,5,3.0760124,9.4915514,1898,61,6,68,83.605354,1.2294905,39,13,0.18571429,6,70,2,13,0.18571429,62,0,19.633589,18.369879,11.245406,10.166338,0,397.603,29,0,0,26,0,0,0,1,2,0,0,31,21.828062,19.250711,13.304201,11.149501,0,0.3796615,5.9541965,164,1.9970173,1.7961735,-1.7961735,0.13403888,0.15122287,145.02312,28.026482,0,0,25.899061,0,0,59.31506,186.74614,0,0,0,27.133842,0,0.88767636,0.57862687,0.057469457,0.11232365,0.42137313,0.054854192,419.11081,273.19504,27.133842,53.032902,198.94867,25.899061,1.804,-1.798,1.804,-1.798,0.13359202,0.1512792,0.88767636,0.57862687,0.057469457,0.11232365,0.42137313,0.054854192,419.11081,273.19504,27.133842,53.032902,198.94867,25.899061,0.13359202,0.1512792,23.658689,7.8477507,3.4565377,20.366499,6.7177825,2.9465969,4.7178521,74.468925,46.531075,11.898996,2,0,0,0,23,27.133842,0,0,0,381.96112,32.598614,0,6.4710002,3.1243138,10.517568,47.724434,0,8.8215923,0,0,88.215919,75.473625,269.36487,11.9507,47.724434,0,11.945906,0,2.7567475,163.68954,10.517568,266.60812,37.380001,0.65189165,472.14371,609.92188,6.783,3.4514208,-204.41963,-2058.6479,-67.196808,-9.1291399,9.1291399,0.1983,168.01773,27.276897,-1.0278438,66.409363,0.89031672,0.64356005,1.0739077,20.628857,8.0107565,51.738384,67.43721,3.21861,-204.9696,-2011.8679,-4.8589902,-9.2063398,9.2063398,0.063220002,0.7324428,5308.8569,3.6540601,3.4019451,-192.22858,-2024.4359,-90.469002,-9.0950499,9.0950499,0.078699999,622.51959,430.55716,191.96243,607.66534,14.854262,776.7251,345.14847,238.59471,431.57663,0.69163632,0.30836371,0.97613847,0.023861518,1.2477119,0.55443794,447.66693,0.91147614,0.23168181,3.095479,2.288183,1.4899573,436.21875
mol2662,O=[N+]([O-])c1ccc(O)c(c1)c1cc([N+](=O)[O-])ccc1O,185.5,9,0.44444445,0.80000001,5,2.9989483,8.3734941,780,32,12,28,50.076614,1.7884505,8,5,0.1724138,12,29,2,5,0.1724138,15,0,9.8859491,6.4641018,5.3507915,3.7260678,0,276.20398,20,0,0,12,0,0,0,2,6,0,0,21,14.861443,7.7067423,9.3967543,5.2659864,0,0.48464775,5.3923173,102,2.0705206,1.8016301,-1.8016301,0.15089974,0.19938588,53.436695,50.565422,0,0,20.648346,13.399102,0,24.509808,0,0,0,0,67.862099,15.535081,0.52249849,0.43872377,0.33907279,0.47750151,0.56127626,0.1384287,128.51193,107.90698,83.397179,117.44463,138.04956,34.047447,1.804,-1.8,1.804,-1.8,0.15077606,0.19944444,0.52249849,0.43872377,0.33907279,0.47750151,0.56127626,0.1384287,128.51193,107.90698,83.397179,117.44463,138.04956,34.047447,0.15077606,0.19944444,16.371881,6.8400002,3.8144045,11.312339,4.6253428,2.5388181,2.6161723,33.466343,11.257656,6.539268,2,0,0,2,10,0,0,0,0,107.32411,98.178238,27.133842,2.5811999,50.770454,14.171232,0,101.87002,0,0,0,112.23026,0,16.000351,6.8516402,14.171232,50.770454,101.87002,10.486856,11.884645,105.85911,0,0,132.10001,0.89475501,245.95654,308.69232,3.1900001,5.1746168,-172.41251,-986.62305,-27.79285,-9.8894596,9.8894596,-1.25015,58.930332,7.2418571,-6.8316922,38.76086,0.0027852822,-9.228652,1.1346344,4.9223852,0.26677343,6.8678098,45.592552,5.4300742,-172.87189,-979.91193,-14.61655,-9.8220701,9.8220701,-1.344,0.92886591,3366.5208,3.4912076,5.3310452,-157.21056,-962.05328,-56.468842,-9.9867201,9.9867201,-1.25565,458.28522,240.79364,217.49158,207.86804,250.41718,434.39172,391.48483,23.302063,42.906887,0.52542311,0.47457689,0.45357788,0.54642212,0.94786328,0.85423839,255.82103,1.2260407,0.11962999,2.9070764,1.643276,1.0054871,225.28125
mol968,O=C(Nc1ccc(cc1)CCCCCCCCCC)c1ccc(C)cc1,114,20,0.5,1,10,4.0330262,9.0270796,2312,32,12,59,70.571831,1.1961328,33,14,0.23333333,12,60,1,14,0.23333333,47,0,16.391012,15.482763,10.157518,9.4533949,0,351.534,26,0,0,24,0,0,0,1,1,0,0,27,18.614674,16.907566,12.685872,11.292025,0,0.40176207,5.7548876,120,1.4716991,1.6468748,-1.6468748,0.15564042,0.19560903,111.27735,34.123089,0,8.6190128,0,12.949531,0,87.378456,130.88503,0,0,0,13.566921,0.13689101,0.93318897,0.58146453,0.034350879,0.066811025,0.41853547,0.032460149,372.28293,231.9673,13.703812,26.653343,166.96899,12.949531,1.653,-1.646,1.653,-1.646,0.15486993,0.19562575,0.93318897,0.58146453,0.034350879,0.066811025,0.41853547,0.032460149,372.28293,231.9673,13.703812,26.653343,166.96899,12.949531,0.15486993,0.19562575,22.29081,13.223141,9.1745148,17.731131,10.415754,7.1761751,7.1031961,66.146172,37.693832,11.209609,1,0,0,1,22,13.566921,0,0,5.6825762,334.18692,19.649082,0,6.93049,0,23.269535,0,0,33.418941,18.868406,0,141.14548,150.94725,69.408775,11.18882,23.862217,0,0,9.5567245,20.767498,310.96112,5.2587838,66.652031,29.1,0.63401157,398.93628,554.4599,7.4660001,3.5411212,-175.90315,-1295.1235,-54.75779,-8.5311499,8.5311499,-0.28437999,49.545338,7.3357091,-1.2661741,49.863594,0.035749517,-0.088663206,0.83916235,4.7888536,1.4804066,-13.317733,51.129768,3.3519228,-176.35458,-1284.8439,-36.623878,-8.7327299,8.7327299,-0.35558,0.46722642,16395.236,6.8292842,3.3874192,-165.21376,-1276.484,-49.43972,-8.5226498,8.5226498,-0.39004001,754.4693,521.7796,232.68974,721.79761,32.67173,862.50165,383.00732,289.08984,479.49435,0.69158489,0.30841511,0.95669574,0.04330425,1.1431898,0.50765127,452.10541,0.8661806,0.0082552303,7.2150226,1.4253981,0.6555447,405.84375
mol2249,ClCc1c(C)c(C)cc(C)c1C,168,5,0.40000001,0.66666669,3,2.212085,6.9007916,180,19,6,27,31.724855,1.1749947,15,5,0.18518518,6,27,0,5,0.18518518,21,0,8.9183502,7.7844572,4.7326875,3.9309037,1,182.694,12,0,0,11,1,0,0,0,0,0,0,12,9.3009653,8.3009653,5.5745859,4.8674793,0,0.65002245,4.5849624,58,2.7072616,0.53935128,-0.53935128,0.11550682,0.22319163,70.727921,4.2653861,0,0,0,0,0,86.033409,12.254904,29.581947,0,0,0,0,1,0.63032639,0,0,0.36967361,0,202.86357,127.87026,0,0,74.993309,0,0.542,-0.537,0.542,-0.537,0.11439114,0.22346368,1,0.63032639,0,0,0.36967361,0,202.86357,127.87026,0,0,74.993309,0,0.11439114,0.22346368,10.083333,3.8062284,1.8595041,9.2413359,3.4584944,1.6782222,2.6634259,31.541895,16.818106,5.4768734,0,0,0,0,12,0,0,0,0,192.18665,0,0,3.9254799,0,0,0,0,15.927875,0,0,17.643185,0,191.63614,5.5152001,0,0,0,15.927875,0,36.826622,0,172.4527,0,0.6843195,202.86357,266.97177,3.8529999,1.7027501,-86.276169,-480.74582,-18.47509,-8.9667902,8.9667902,0.17935,34.90451,1.9418184,-0.58780301,27.845722,0.027975773,-0.52719796,0.26138431,4.7276192,0.0079113627,0.09998972,28.433525,2.3019876,-85.614342,-475.65652,-10.12458,-9.3135796,9.3135796,-0.33155,0.27088541,1222.4592,2.5867536,1.5601593,-80.324478,-471.69772,-19.515141,-9.0791502,9.0791502,0.054639999,383.93228,220.43114,163.50114,383.93228,0,119.47368,87.80011,56.93,31.673567,0.57414067,0.42585933,1,0,0.31118426,0.22868645,223.04471,0.90596741,0.072194241,2.2171018,1.9233866,0.59571272,201.65625
mol3251,O=C1Nc2ccccc2C1(c1oc(C)cc1)c1oc(C)cc1,215.5,8,0.5,1,4,2.7836926,8.6868858,880,39,16,37,54.332878,1.4684561,15,4,0.1,16,40,1,4,0.1,23,0,12.343547,10.618802,7.1693382,5.6487174,0,293.32199,22,0,0,18,0,0,0,1,3,0,0,25,15.319627,12.198306,10.619064,7.5922241,0,0.47938794,5.643856,126,1.7149651,1.8264887,-1.8264887,0.13731474,0.25349116,34.500408,34.123089,33.834076,8.6190128,0,12.949531,0,98.769875,36.764713,0,0,0,13.566921,5.1444035,0.88622338,0.554299,0.067241125,0.11377664,0.44570097,0.046535511,246.61118,154.24591,18.711325,31.660854,124.02612,12.949531,1.827,-1.827,1.827,-1.827,0.13738368,0.25342092,0.88622338,0.554299,0.067241125,0.11377664,0.44570097,0.046535511,246.61118,154.24591,18.711325,31.660854,124.02612,12.949531,0.13738368,0.25342092,15.5232,5.8171744,2.3391812,10.746425,3.950042,1.5661919,1.9294922,45.187897,21.848104,8.3595572,1,0,0,1,12,13.566921,0,0,5.6825762,187.49339,58.490673,0,3.7759399,0,23.269535,23.862217,0,24.980858,19.014692,0,141.14548,0,69.408775,8.18437,42.876907,0,0,24.980858,20.767498,141.14548,5.2587838,66.652031,55.380001,0.74162275,278.27203,395.51373,2.687,2.427923,-159.38724,-1124.3108,16.04056,-8.82656,8.82656,0.060479999,36.608971,13.488614,-2.4049447,16.492199,0.011671004,-5.060286,-0.61766583,4.1682153,1.7372501,3.0659368,18.897144,1.9846798,-159.79753,-1118.3975,-30.577129,-8.8179598,8.8179598,-0.058139998,0.32450098,2822.9028,3.1022418,2.5792854,-147.6412,-1103.8936,-20.57094,-8.8345299,8.8345299,-0.091669999,534.33319,327.44318,206.89,500.67322,33.659962,598.23871,377.98804,120.55318,220.25067,0.61280715,0.38719288,0.93700564,0.062994331,1.1195986,0.70740139,311.09113,1.0331081,0.51453084,2.3681893,2.270267,1.6987213,283.92188
mol3708,Clc1ccc(cc1)c1[nH0]c(sc1)C(=NNc1ccc(Cl)cc1Cl)C#N,246,15,0.46666667,0.875,8,3.6133261,8.9667997,1691,36,17,34,62.202656,1.8294898,9,5,0.1388889,17,36,1,6,0.16666667,17,1,15.586868,9.1188021,8.9864292,4.5980763,0,407.71201,25,0,0,17,3,0,0,4,0,0,1,27,17.81119,10.982763,12.062881,6.5824828,0,0.42433795,5.7548876,128,1.4415859,1.435998,-1.435998,0.12620704,0.17879745,9.0394926,60.717548,20.299505,35.079182,0,0,0,63.483059,127.48661,0,31.038883,0,5.6825762,0,0.98389417,0.64533389,0.016105849,0.016105849,0.35466611,0,347.14429,227.69113,5.6825762,5.6825762,125.13573,0,1.434,-1.4349999,1.434,-1.4349999,0.12622036,0.17909408,0.98389417,0.63907433,0.016105849,0.016105849,0.36092567,0,347.14429,225.48259,5.6825762,5.6825762,127.34427,0,0.12622036,0.17909408,19.753086,9.2739229,5.2584882,17.010342,7.9338365,4.4764981,5.3982906,49.761135,16.018864,10.426975,3,0,0,1,17,32.846104,0,0,9.4210396,273.01776,28.774267,0,6.1889839,0,37.430504,0,47.661102,0.92957383,16.663008,0,155.76244,0,151.48036,10.58147,0,64.507896,0,17.531321,37.089119,139.3183,2.7567475,148.72362,61.07,0.90237218,352.82687,451.82242,5.598,4.2558756,-192.5481,-1180.0054,182.04184,-8.7227602,8.7227602,-1.28845,65.315308,12.935066,0.92332166,44.40416,0.00072945032,-2.9261191,0.6564191,3.5298147,0.54425079,3.7891171,43.480839,3.928463,-191.58801,-1175.0186,131.9776,-9.13941,9.13941,-1.52841,0.83477062,12030.876,5.4321518,3.3001022,-170.59364,-1144.2749,152.91559,-8.8717899,8.8717899,-1.6107399,624.97717,234.37029,384.74557,621.00104,3.9761536,336.08698,552.10992,150.37529,216.02292,0.37500617,0.61561543,0.99363792,0.0063620778,0.53775883,0.88340813,370.02997,1.1700102,0.00018524694,4.909205,1.6173393,0.066816956,348.46875
mol253,O=C(OCC)c1[nH0][nH0](CO)c(C)c1,71,8,0.5,1,4,2.7149882,7.0811963,257,16,5,25,42.321968,1.6928787,12,7,0.28,5,25,1,7,0.28,19,0,7.6497011,5.4915638,4.0110497,2.034457,0,184.19499,13,0,0,8,0,0,0,2,3,0,0,13,9.8449354,5.8533711,6.1850705,2.4342871,0,0.6193822,4.7004399,60,2.4019008,1.4186342,-1.4186342,0.22135898,0.26323104,32.291866,36.278225,19.442305,6.6995511,10.324173,0,14.708499,49.750259,0,0,9.4210396,0,13.566921,10.271297,0.75896478,0.40940973,0.11757204,0.24103522,0.59059024,0.12346319,153.88324,83.009514,23.838217,48.870888,119.74462,25.032671,1.4170001,-1.418,1.4170001,-1.418,0.22159491,0.26304653,0.75896478,0.40940973,0.11757204,0.24103522,0.59059024,0.12346319,153.88324,83.009514,23.838217,48.870888,119.74462,25.032671,0.22159491,0.26304653,11.076923,5.0242214,2.7210884,8.5235538,3.7731068,2.0014877,2.4738677,26.687515,17.972485,4.7705059,3,0,0,1,5,22.987961,0,0,0,123.23335,30.611359,13.566921,0.58442003,25.385227,26.185041,10.999887,20.926258,29.375711,0,0,17.643185,0,87.14946,4.53443,34.862103,43.824806,0,5.513495,0,38.140617,28.671722,66.652031,64.349998,0.7790451,202.75414,236.43689,-0.162,3.6370118,-111.15829,-564.14246,-70.033653,-9.7848501,9.7848501,0.17347001,15.253869,3.6454012,-0.84319413,12.20725,0.0011117182,-1.1686283,0.29770377,1.1511062,3.5340362,-2.0487034,13.050444,3.5593319,-111.61748,-563.64642,-101.59226,-9.8381004,9.8381004,0.12247,0.51656365,1480.7323,2.8353024,3.5086701,-101.37592,-549.15594,-89.32534,-9.8603497,9.8603497,-0.14747,398.35382,272.50095,125.85288,315.03836,83.315445,386.13382,178.45938,146.64806,207.67444,0.68406761,0.31593242,0.79085064,0.20914936,0.96932375,0.44799218,213.86542,1.0445224,0.050425604,3.0738404,1.4153054,0.69025075,176.34375
mol2836,FC(F)(F)C(C(=O)Nc1ccccc1C)C(F)(F)F,194,8,0.5,1,4,2.8911171,8.226347,682,28,6,28,52.513088,1.8754675,9,6,0.21428572,6,28,1,6,0.21428572,21,0,9.5627861,6.3867512,5.0313931,3.1933756,0,285.18698,19,0,0,11,0,6,0,1,1,0,0,19,14.844935,7.1378284,8.5317106,4.1378636,0,0.48546076,5.2479277,96,2.7550733,1.8952557,-1.8952557,0.2161195,0.1715759,19.495708,21.326929,0,8.6190128,12.949531,0,18.091003,33.211121,36.764713,0,71.451813,0,13.566921,0.13689101,0.81009442,0.6584146,0.058162216,0.18990558,0.34158543,0.13174337,190.86929,155.13145,13.703812,44.744347,80.482185,31.040535,1.898,-1.898,1.898,-1.898,0.21601686,0.17123288,0.81009442,0.6584146,0.058162216,0.18990558,0.34158543,0.13174337,190.86929,155.13145,13.703812,44.744347,80.482185,31.040535,0.21601686,0.17123288,17.052631,6.1854935,4.7950053,13.356193,4.7737813,3.6581857,3.3557656,30.605137,18.674864,5.5854902,1,0,0,1,15,13.566921,0,0,5.6825762,186.60233,19.649082,0,3.67432,0,38.788567,23.862217,0,7.5963712,0,0,70.572739,0,125.84344,5.5408702,23.862217,89.760681,19.929829,3.185575,20.767498,70.572739,5.2587838,33.326015,29.1,0.99252349,235.61365,287.33527,2.8375199,5.415864,-215.60213,-1145.4745,-319.94397,-9.4809399,9.4809399,-0.49056,47.026295,13.37876,-10.728497,14.466338,0.19681005,-3.9514456,0.090388171,1.9745281,1.0846239,16.919468,25.194834,5.5219188,-214.22701,-1133.8705,-294.19684,-9.6355495,9.6355495,-0.68739998,0.85648263,2573.4238,3.0039368,5.4793148,-196.95369,-1099.3887,-331.41696,-9.4718304,9.4718304,-0.63955998,417.80368,144.42497,273.37869,381.81033,35.993328,274.11859,518.8728,128.95374,244.7542,0.34567663,0.65432334,0.91385108,0.086148903,0.65609425,1.2419057,242.71237,1.3795893,0.11421183,2.6255169,1.6008097,0.88729978,206.71875
mol2344,Clc1ccc(cc1)C=C1C(=O)OC(OC1=O)(C)C,172,10,0.5,1,5,3.0611167,8.0290756,619,26,6,29,46.721985,1.6111029,11,3,0.1,6,30,3,4,0.13333334,21,0,10.653638,7.8867512,5.6904092,3.8987174,0,266.67999,18,0,0,13,1,0,0,0,4,0,0,19,13.336499,8.9222851,8.3718109,5.1161566,0,0.52150291,5.2479277,94,1.8976691,1.4293839,-1.4293839,0.21132778,0.19464515,30.112062,21.326929,2.2085397,1.1085443,0,0,29.416998,76.468605,54.091755,0,0,0,32.141354,0,0.75064951,0.65904546,0.13019294,0.2493505,0.34095451,0.11915756,185.31644,162.70172,32.141354,61.558353,84.173073,29.416998,1.426,-1.4299999,1.426,-1.4299999,0.2117812,0.1944056,0.75064951,0.65904546,0.13019294,0.2493505,0.34095451,0.11915756,185.31644,162.70172,32.141354,61.558353,84.173073,29.416998,0.2117812,0.1944056,14.409972,5.5510206,3.75,11.651969,4.4282527,2.9616499,2.8665478,35.602722,18.193277,6.7014022,2,0,0,0,12,27.133842,0,0,0,177.48669,34.424511,0,2.5857999,0,15.490929,69.724205,0,3.185575,3.185575,0,74.073341,17.643185,105.80067,6.6032,69.724205,0,0,6.37115,3.5006065,70.572739,33.134113,105.80067,52.599998,0.83412367,246.87479,319.71277,3.901,2.9828725,-150.49828,-862.93524,-120.91287,-9.8297901,9.8297901,-1.20578,50.044849,11.775103,-6.0640306,24.85083,0.020313106,-1.4902351,0.15068835,1.7949378,0.26368114,11.452978,30.91486,2.7878749,-150.05138,-851.86194,-125.25819,-9.9896803,9.9896803,-1.17523,0.51340824,3296.1565,3.5156748,2.7528265,-138.79903,-845.86859,-130.40385,-9.6164103,9.6164103,-1.2066801,457.37106,222.02951,235.34157,360.19461,97.17646,316.61407,336.53842,13.312053,19.924355,0.4854472,0.51455277,0.78753257,0.21246745,0.69224769,0.73581052,263.27939,1.134884,0.09127561,3.1588867,1.32809,0.95435822,234.98438
mol2684,O=C1CC2(C)C(=CC=C3C(O)=C(CC(O)C)C(=O)C(O)=C32)C(C)=C1C,186.5,11,0.45454547,0.83333331,6,3.1173413,9.0276871,1298,53,0,47,64.909981,1.3810633,22,9,0.18367347,0,49,7,9,0.18367347,42,0,14.804401,12.646264,8.3206034,7.2069426,0,342.39099,25,0,0,20,0,0,0,0,5,0,0,27,18.679279,13.67928,11.590947,8.704196,0,0.42433795,5.7548876,140,1.9396746,2.0353127,-2.0353127,0.1068477,0.1924684,92.274422,26.159607,8.458519,8.458519,39.431038,0,0,62.868652,43.257484,0,0,0,27.133842,23.30262,0.72877944,0.47250673,0.15221751,0.27122056,0.5274933,0.11900307,241.4772,156.56261,50.436462,89.8675,174.7821,39.431038,2.0339999,-2.0350001,2.0339999,-2.0350001,0.10668633,0.19262899,0.72877944,0.47250673,0.15221751,0.27122056,0.5274933,0.11900307,241.4772,156.56261,50.436462,89.8675,174.7821,39.431038,0.10668633,0.19262899,19.753086,6.8664141,3.0218523,15.476366,5.321331,2.3227422,3.2941947,53.879444,25.966555,9.1946917,5,0,0,4,16,13.566921,0,0,0,202.57753,33.834076,54.267685,3.1461,25.385227,11.375222,54.193081,50.770454,0,29.600306,0,35.286369,37.736813,133.30406,9.2885399,47.724434,25.385227,50.770454,36.068954,0,73.023178,11.375222,133.30406,94.830002,0.74561334,331.3447,459.20715,2.0209999,5.7700548,-193.61478,-1463.2621,-150.19205,-8.6691198,8.6691198,-1.83614,68.424789,11.02358,-1.329064,51.888554,0.10154568,-12.221154,0.24465416,8.0526352,0.60100555,-2.8861773,53.217617,5.4075513,-194.18971,-1446.1094,-138.67667,-8.7846403,8.7846403,-1.73232,0.86148655,5120.4614,3.867171,5.4802871,-181.11223,-1443.5361,-157.02333,-8.7562799,8.7562799,-1.84236,563.29828,377.13867,186.15964,401.9729,161.32539,767.10004,378.83487,190.97903,388.26517,0.66951853,0.33048144,0.71360576,0.28639427,1.3618008,0.67252976,354.75278,1.0622951,0.077379696,3.8390698,1.6624212,1.067922,322.3125
mol243,O=C(OC1(C)Cc2c1c(C)c(C)c(C)c2C)C,69.900002,8,0.5,1,4,2.7474723,7.901794,474,29,6,37,45.707855,1.2353474,20,8,0.21052632,6,38,1,8,0.21052632,31,0,11.523603,10.707107,6.069479,5.4571066,1,232.323,17,0,0,15,0,0,0,0,2,0,0,18,12.955666,11.248559,7.7763801,6.4372282,0,0.54234898,5.1699252,94,2.1736553,0.97293013,-0.97293013,0.26709098,0.31242025,112.75671,0,0,0,0,14.708499,0,106.98962,0,0,0,0,13.566921,2.503756,0.87714154,0.49120867,0.064147867,0.12285845,0.50879133,0.058710583,219.74634,123.0603,16.070677,30.779177,127.46521,14.708499,0.97399998,-0.97299999,0.97399998,-0.97299999,0.26694044,0.31243578,0.87714154,0.49120867,0.064147867,0.12285845,0.50879133,0.058710583,219.74634,123.0603,16.070677,30.779177,127.46521,14.708499,0.26694044,0.31243578,13.432098,4.2806182,1.96,10.937944,3.4375679,1.5565886,2.2117603,41.339859,24.73814,6.8657866,1,0,0,0,14,13.566921,0,0,0,205.51044,17.212255,0,3.56615,0,7.7454643,34.862103,0,19.113449,18.868406,0,0,0,199.95609,6.8329,34.862103,0,0,19.113449,0,18.868406,7.7454643,199.95609,26.299999,0.67014313,250.52551,346.67667,3.589,1.8265916,-122.98604,-822.43921,-52.131271,-8.9113798,8.9113798,0.40141001,40.363159,8.4893675,-3.8557529,26.288231,0.039265946,0.56653947,0.27015859,4.7749953,0.1388769,0.50114185,30.143984,1.6770346,-123.39191,-814.61371,-60.258209,-9.1945295,9.1945295,-0.018479999,0.18449128,2178.0322,3.0618651,1.83173,-115.91834,-809.16547,-70.110428,-9.0236397,9.0236397,0.28696999,474.63052,344.66269,129.96783,442.8963,31.734219,335.70145,126.4587,214.69485,209.24275,0.72617054,0.27382949,0.93313909,0.066860892,0.70729005,0.2664361,283.46454,0.93022221,0.14875282,2.8615191,1.8491167,1.1036446,249.75
mol2075,O=C1C(=CNC(=O)OCC)C2CCC1(C)C2(C)C,162,9,0.44444445,0.80000001,5,2.9844115,8.0279369,602,31,0,39,55.834164,1.4316453,21,8,0.2,0,40,3,9,0.22499999,37,0,11.500766,9.776021,6.5246568,5.0849338,0,251.32599,18,0,0,14,0,0,0,1,3,0,0,19,13.552042,10.137828,8.342371,5.3711739,0,0.52150291,5.2479277,98,2.002203,1.4507269,-1.4507269,0.25132644,0.21245301,91.466019,27.747452,0,17.077532,0,0,19.199511,36.150303,56.243034,0,0,13.566921,16.070677,0.13689101,0.82361776,0.43999335,0.10723427,0.17638224,0.56000662,0.069147974,228.68434,122.16782,29.774488,48.973999,155.49051,19.199511,1.4529999,-1.451,1.4529999,-1.451,0.2512044,0.2122674,0.82361776,0.43999335,0.10723427,0.17638224,0.56000662,0.069147974,228.68434,122.16782,29.774488,48.973999,155.49051,19.199511,0.2512044,0.2122674,14.409972,4.8355556,2.0767982,12.368319,4.1106715,1.7529287,2.8245609,42.148651,27.449347,6.8980908,2,0,0,1,12,27.133842,0,0,5.6825762,196.02585,30.161787,0,2.6415999,18.01075,13.004248,34.862103,20.926258,4.4107962,3.185575,0,17.214357,37.736813,157.16628,6.7859702,58.724319,0,22.421547,3.185575,0,54.951168,33.930508,133.30406,55.400002,0.71497566,277.65833,351.51685,1.492,3.2802899,-140.78159,-893.22461,-27.876751,-9.2913704,9.2913704,0.085519999,323.94388,225.42952,-2.5688884,48.295563,0.94982547,-4.1519198,-6.1571279,43.778576,0.76478159,12.140576,50.765839,1.7962667,-141.42006,-932.96051,-96.118782,-9.8008299,9.8008299,-0.23337001,0.57860816,2627.2632,3.2332039,2.1534834,-131.09474,-932.08563,-43.392078,-8.9617796,8.9617796,-0.57928002,488.84131,358.76746,130.07382,437.98843,50.852871,521.28912,188.73712,228.69365,332.552,0.73391402,0.26608601,0.89597261,0.10402737,1.066377,0.38609079,293.87228,0.97982842,0.13906175,3.3620124,1.408942,1.2537274,256.5
mol2864,Clc1cccc(Cl)c1C(O)C1C(=O)N(N=C1C(F)(F)F)c1ccccc1,195.5,11,0.45454547,0.83333331,6,3.1759512,9.1529245,1512,45,12,37,74.454269,2.0122776,11,5,0.12820514,12,39,2,5,0.12820514,25,0,14.425072,9.2735023,8.1380424,5.1040592,1,403.18698,26,0,0,17,2,3,0,2,2,0,0,28,19.060114,10.775657,12.214232,6.9216685,0,0.41210872,5.8073549,140,1.838514,2.0769877,-2.0769877,0.20841819,0.18581977,15.513418,49.992954,0,6.6995511,10.324173,12.949531,9.0455017,49.019615,108.18351,0,45.146946,0,13.566921,7.7675405,0.83652622,0.6815294,0.065002538,0.16347376,0.3184706,0.098471217,274.556,223.68454,21.334461,53.653667,104.52513,32.319206,2.0780001,-2.0780001,2.0780001,-2.0780001,0.20837344,0.18575554,0.83652622,0.6815294,0.065002538,0.16347376,0.3184706,0.098471217,274.556,223.68454,21.334461,53.653667,104.52513,32.319206,0.20837344,0.18575554,20.727041,8.1632652,4.2244897,17.421955,6.8112273,3.5062873,4.5640345,47.089722,19.412277,9.2617922,3,0,0,1,19,22.987961,0,0,0,252.31834,26.348633,13.566921,4.7561998,28.387018,15.775047,23.862217,0,7.5963712,16.663008,0,148.14668,6.4686494,125.93437,9.3120804,23.862217,86.928574,15.172104,9.6542244,9.7579603,141.14548,8.0155315,78.297287,52.900002,0.93835115,328.20966,429.67603,4.5187602,3.0150173,-242.12523,-1597.0477,-121.65414,-9.1238604,9.1238604,-0.71332002,69.500496,13.776893,-1.5495386,42.262497,0.009727641,-4.9973669,0.41598913,5.3081713,1.1471314,7.7272177,43.812035,4.4608474,-239.95488,-1578.2969,-135.96909,-9.1916504,9.1916504,-0.92904001,0.42345554,5270.4497,3.6155186,2.4068067,-218.92876,-1554.8241,-145.16055,-9.2505798,9.2505798,-1.04931,550.67645,204.3131,346.36337,505.57449,45.101997,424.56262,719.7431,142.05028,295.18048,0.37102202,0.62897795,0.91809708,0.081902891,0.77098376,1.3070163,341.26715,1.2776772,0.094572008,3.157799,2.1896265,0.97110409,315.5625
mol28,OCc1[nH0][nH0](C)c(C)c1,41,5,0.40000001,0.66666669,3,2.1121972,6.0075059,86,9,5,19,29.981567,1.5779772,10,4,0.21052632,5,19,0,4,0.21052632,14,0,5.6260977,4.2844572,2.8415587,1.4309037,0,126.159,9,0,0,6,0,0,0,2,1,0,0,9,6.8533711,4.5689139,4.236382,1.8020952,0,0.7642045,4.1699252,42,2.392966,0.8725149,-0.8725149,0.24058264,0.44565472,55.530556,34.447002,0,0,10.324173,0,0,31.002581,0,0,9.4210396,0,0,7.7675405,0.87816447,0.32453513,0.05230917,0.12183554,0.67546487,0.069526374,130.40118,48.191162,7.7675405,18.091713,100.30173,10.324173,0.87,-0.87300003,0.87,-0.87300003,0.24137931,0.44558993,0.87816447,0.32453513,0.05230917,0.12183554,0.67546487,0.069526374,130.40118,48.191162,7.7675405,18.091713,100.30173,10.324173,0.24137931,0.44558993,7.1111112,2.7222223,1.4693878,5.3962159,1.9847554,1.0301479,1.1900188,20.229931,12.91207,3.5526929,2,0,0,1,4,9.4210396,0,0,0,101.17488,13.399102,13.566921,0.84641999,25.385227,18.439579,0,0,5.513495,0,0,17.643185,0,87.14946,3.43538,0,43.824806,0,5.513495,0,38.569443,0,66.223206,38.049999,0.71787983,148.49289,175.73833,-0.382,4.1843457,-71.061981,-320.854,11.24401,-9.4388599,9.4388599,0.72527999,8.4454584,1.7491094,0.39391649,5.801321,0.00048236069,-2.5762327,0.21055914,0.33713233,1.0336931,0.34685448,5.4074044,3.7980092,-71.350243,-320.5209,-20.158001,-9.64398,9.64398,0.46764001,0.58805937,610.95569,2.2006235,4.2109313,-64.289803,-310.55902,-10.16893,-9.5345402,9.5345402,0.33565,318.96533,242.94498,76.02034,269.07062,49.894707,211.36214,66.365753,166.92464,144.99637,0.76166582,0.23833419,0.84357327,0.15642674,0.66264927,0.20806575,162.03949,0.95236802,0.089619987,2.1799343,1.3706027,0.6525982,132.46875
mol2035,O=[N+]([O-])c1ccc2oc(CCC(=NO)C)c(c2c1)c1oc(C)cc1,160.5,11,0.45454547,0.83333331,6,3.2325683,8.9024391,1307,36,14,40,65.780617,1.6445154,16,8,0.19047619,15,42,2,9,0.21428572,25,0,13.275599,10.300965,7.4346828,5.6058245,1,328.32401,24,0,0,17,0,0,0,2,5,0,0,26,17.26722,11.568549,11.490402,7.2540202,0,0.43739632,5.7004399,126,1.7156495,1.930739,-1.930739,0.14084587,0.23817427,84.773071,27.563503,33.834076,0,10.324173,6.6995511,0,82.96138,0,10.885262,0,0,45.097191,5.0075121,0.78144437,0.46867442,0.16313007,0.21855563,0.53132558,0.055425562,240.01729,143.95134,50.104702,67.128426,163.19438,17.023724,1.933,-1.929,1.933,-1.929,0.14071392,0.23846553,0.78144437,0.46867442,0.16313007,0.21855563,0.53132558,0.055425562,240.01729,143.95134,50.104702,67.128426,163.19438,17.023724,0.14071392,0.23846553,18.781065,8.1314831,4.2332363,13.289061,5.6596274,2.9115565,3.1337972,46.798687,22.579311,8.7325726,2,0,0,1,12,10.885262,0,0,0,177.92148,86.171738,16.965525,4.69209,0,9.8423634,25.604103,50.935009,10.897642,57.282959,0,104.25949,18.868406,69.408775,8.9366198,26.100309,19.399862,76.539108,10.897642,18.800318,125.95274,2.7567475,66.652031,104.69,0.79274201,307.14572,414.16248,3.1500001,5.7861004,-191.05959,-1276.6241,9.5482798,-8.7171898,8.7171898,-1.06442,35.844612,8.1114521,-8.217618,21.035583,0.08562573,-8.2769775,0.881226,2.4742095,0.3021569,3.2565138,29.253202,5.9891672,-191.63585,-1269.8063,-21.07091,-8.82127,8.82127,-1.22666,1.2414256,5427.1611,4.0656972,5.7920394,-175.52237,-1251.0713,-18.27553,-8.79352,8.79352,-1.10762,573.32904,352.13361,221.19545,423.27252,150.05653,680.67426,426.68604,130.93814,253.98822,0.61419111,0.38580891,0.73827153,0.26172847,1.1872314,0.74422538,344.79468,1.093047,0.029431237,3.4346881,2.5129242,0.58923912,300.375
mol1067,Clc1[nH0]c(c[nH0]c1C(C)(C)C)C(=O)Nc1ccccc1OC,118.5,11,0.45454547,0.83333331,6,3.3242486,8.6100616,1116,34,12,40,67.063583,1.6765896,18,9,0.21951219,12,41,1,9,0.21951219,28,0,13.731568,10.386751,7.1784878,4.3660254,0,319.79199,22,0,0,16,1,0,0,3,2,0,0,23,16.328062,11.499636,10.324718,5.5134201,0,0.4530769,5.523562,112,1.8778884,1.8191115,-1.8191115,0.15185803,0.19012962,63.386131,72.726624,6.6995511,17.62977,0,12.949531,0,24.509808,110.33479,0,0,5.6825762,19.249496,2.6406472,0.87932944,0.48365992,0.082108364,0.12067056,0.51634008,0.038562201,295.28668,162.41731,27.57272,40.522251,173.39162,12.949531,1.8200001,-1.822,1.8200001,-1.822,0.15164836,0.1899012,0.87932944,0.48365992,0.082108364,0.12067056,0.51634008,0.038562201,295.28668,162.41731,27.57272,40.522251,173.39162,12.949531,0.15164836,0.1899012,18.340265,7.7134986,4.75,14.771034,6.1439705,3.7531927,4.1251273,47.246273,26.271727,8.7517767,3,0,0,1,11,24.932074,0,0,5.6825762,236.99921,53.021217,0,3.7147,10.999887,56.840595,0,0,29.375711,35.383869,0,90.858871,0,147.12686,8.70292,23.862217,44.570946,0,10.756924,23.839277,87.787094,5.2587838,174.51056,64.110001,0.76808262,335.80893,416.35101,2.9595301,4.6177077,-170.44611,-1136.072,-9.7670698,-8.6793699,8.6793699,-0.98597997,84.192032,15.088067,3.3749359,54.559948,0.0085490439,-1.192948,1.7897592,5.8243642,1.1678956,6.9213424,51.185013,4.3935084,-169.97633,-1125.5286,-12.03104,-8.6298599,8.6298599,-1.23595,0.7377913,5328.9033,4.0821137,4.0745091,-154.51794,-1111.63,-27.67518,-8.6056204,8.6056204,-1.0796601,571.27094,367.05072,204.22021,519.15356,52.117386,668.03229,372.08923,162.83049,295.94305,0.64251602,0.35748401,0.90876943,0.091230594,1.1693791,0.65133584,337.11691,1.0355539,0.04410927,4.274652,1.6944691,0.89777136,308.8125
mol3220,Clc1ccc(Cl)c(NN=C2C(=O)NN=C2C(F)(F)F)c1,214,9,0.44444445,0.80000001,5,3.0801191,8.3525705,828,29,6,25,56.512596,2.2605038,5,3,0.11538462,6,26,3,4,0.15384616,17,0,10.936406,5.2320509,5.7874255,2.4880338,0,325.077,20,0,0,10,2,3,0,4,1,0,0,21,14.913849,6.085422,9.2867126,3.4216683,0,0.48464775,5.3923173,104,1.9178292,1.8004082,-1.8004082,0.24335903,0.14663167,4.5197463,24.015455,0,30.637129,0,12.949531,9.0455017,36.764713,59.163895,0,58.44334,3.8753545,13.566921,0,0.84410995,0.67915702,0.068946816,0.15589003,0.32084298,0.086943217,213.54428,171.81422,17.442276,39.437309,81.167366,21.995033,1.799,-1.798,1.799,-1.798,0.2434686,0.14682981,0.84410995,0.67915702,0.068946816,0.15589003,0.32084298,0.086943217,213.54428,171.81422,17.442276,39.437309,81.167366,21.995033,0.2434686,0.14682981,16.371881,6.405827,4.0233746,14.085952,5.4651189,3.4114046,3.8490698,32.166965,12.193035,6.604826,3,0,0,2,11,32.409,0,0,18.842079,160.40028,33.048183,0,2.862,17.888229,36.420025,23.862217,0,0,33.326015,0,59.930767,0,125.93437,6.9832401,23.862217,78.206352,25.647745,0,27.646189,52.929554,10.772279,78.297287,65.849998,1.0656097,252.98158,305.06195,3.19976,3.2048411,-203.7171,-1058.2562,-72.52903,-9.2505999,9.2505999,-1.5680799,58.758804,24.832535,2.8642015,24.763838,0.00062341406,-5.9464631,-0.27534068,2.5882604,0.66431671,6.8488903,21.899635,3.4533548,-201.45526,-1049.8026,-96.103394,-9.5007696,9.5007696,-1.77272,0.30413726,4275.8071,3.6267359,3.6204395,-180.26234,-1016.0847,-92.22097,-9.15238,9.15238,-1.737,467.33704,139.08331,328.25372,414.12076,53.216278,250.21089,590.2002,189.17039,339.98929,0.29760817,0.7023918,0.88612866,0.11387131,0.53539711,1.2629005,263.88586,1.3833983,0.0096272342,3.1434226,1.7365448,0.30842781,234.98438
mol833,ClC(=O)c1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)=O,107,7,0.42857143,0.75,4,2.7111807,8.0925169,559,29,6,20,40.928787,2.0464394,2,4,0.2,6,20,4,4,0.2,10,0,9.7664042,4.1547008,4.8743525,2.1547005,1,293.01801,18,0,0,8,2,0,0,2,6,0,0,18,14.033015,4.878315,8.2517958,2.9663265,0,0.50325835,5.1699252,88,2.9403338,1.6820776,-1.6820776,0.17196384,0.16274126,0,28.841743,4.4170794,0,0,34.938557,0,71.4188,0,0,0,0,94.995941,0,0.44617313,0.70931858,0.40490636,0.55382687,0.29068139,0.14892051,104.67762,166.41473,94.995941,129.93449,68.19738,34.938557,1.681,-1.681,1.681,-1.681,0.17192148,0.16299821,0.44617313,0.70931858,0.40490636,0.55382687,0.29068139,0.14892051,104.67762,166.41473,94.995941,129.93449,68.19738,34.938557,0.17192148,0.16299821,16.055555,6.43787,3.75,13.069399,5.1723399,2.983742,3.7555206,26.785585,7.4544139,5.7298846,2,0,0,0,8,27.133842,0,0,0,103.25403,102.80065,0,2.2609999,0,26.176517,0,101.87002,54.095581,0,0,35.286369,0,83.810783,6.0117798,61.895664,0,101.87002,6.37115,5.513495,35.286369,12.005285,78.297287,125.78,1.1278516,234.61211,259.80188,3,2.6115286,-178.99387,-903.95367,-22.263491,-12.08372,12.08372,-2.83939,50.555321,9.8007574,-12.813765,16.472828,0.24736434,-9.705452,0.93174773,2.9609029,0.73268175,20.141722,29.286592,1.8346574,-177.735,-891.04449,-15.4026,-12.02119,12.02119,-2.9748399,0.94287544,2931.1794,3.162817,3.0119607,-160.0844,-873.51758,-54.742619,-11.81316,11.81316,-2.7686801,420.23328,70.471062,349.76221,191.50389,228.7294,118.46186,587.95026,279.29114,469.48843,0.16769511,0.83230489,0.4557085,0.5442915,0.28189549,1.3991045,234.14664,1.4591621,0.070120603,2.2539394,1.6984886,0.5968498,200.8125
mol1430,FC(F)(F)c1cc(NC(=O)c2[nH0]cc([nH0]c2)C(C)(C)C)cc(c1)C(F)(F)F,136,12,0.5,1,6,3.5009739,9.2124043,1944,42,12,42,78.122444,1.8600582,15,9,0.20930232,12,43,1,9,0.20930232,30,0,14.457213,10.386751,7.6110301,4.809401,0,391.315,27,0,0,17,0,6,0,3,1,0,0,28,20.620956,11.499636,12.175689,5.9653449,0,0.39086518,5.8073549,144,1.965996,2.3394489,-2.3394489,0.17845929,0.13713667,45.088024,65.935394,6.6995511,8.6190128,0,12.949531,18.091003,36.764713,56.243034,0,71.451813,5.6825762,19.249496,0.13689101,0.8382597,0.54633176,0.072263382,0.1617403,0.45366824,0.089476928,290.80154,189.52852,25.068964,56.109501,157.38252,31.040535,2.339,-2.3429999,2.339,-2.3429999,0.17828132,0.13700384,0.8382597,0.54633176,0.072263382,0.1617403,0.45366824,0.089476928,290.80154,189.52852,25.068964,56.109501,157.38252,31.040535,0.17828132,0.13700384,23.280613,8.3935947,6.5,17.711704,6.3138475,4.8483858,4.1418147,47.365894,27.874105,8.6622334,3,0,0,1,19,24.932074,0,0,5.6825762,270.20975,33.048183,0,5.6869998,0,56.840595,0,0,35.746861,0,15.519032,87.358269,0,192.49547,8.53652,23.862217,123.33174,15.519032,11.884645,20.767498,87.358269,5.2587838,99.978043,54.880001,0.90369564,346.91104,433.01636,3.9900501,6.8204756,-270.42535,-1660.6785,-281.89917,-9.7733603,9.7733603,-1.18186,71.547791,5.8698535,2.733078,49.81118,0.012780385,1.6319472,1.3152395,5.294239,1.4601761,9.2444935,47.078102,7.0305009,-269.13449,-1647.5227,-266.47879,-9.8320198,9.8320198,-1.3889,0.793365,8849.5098,4.7555017,6.5653729,-245.85173,-1608.2471,-302.61746,-9.6265602,9.6265602,-1.31608,602.45264,277.15073,325.30188,538.89594,63.556664,648.25555,762.18231,48.151169,113.9268,0.46003738,0.53996265,0.89450347,0.10549653,1.0760274,1.2651324,359.82321,1.2450489,0.039815344,4.6457138,1.6694028,0.92699564,314.29688
mol3065,O=C1C(=CC(=O)NC(=O)N)C2CCC1(C)C2(C)C,206,8,0.5,1,4,2.882689,8.0449429,578,31,0,36,56.198048,1.5610569,18,7,0.1891892,0,37,4,8,0.21621622,33,0,10.871009,8.5689144,6.0675497,4.666502,1,250.29799,18,0,0,13,0,0,0,2,3,0,0,19,13.715178,9.0080719,8.1982126,5.0723152,0,0.52150291,5.2479277,100,2.0887358,1.7088245,-1.7088245,0.18740728,0.20580706,74.178848,4.2653861,0,34.315559,0,12.949531,17.440542,17.402626,56.243034,0,0,13.566921,27.270733,6.6511192,0.70532173,0.45834896,0.17968822,0.2946783,0.54165107,0.11499009,186.40546,121.13443,47.488773,77.878845,143.14987,30.390074,1.712,-1.71,1.712,-1.71,0.18691589,0.20584795,0.70532173,0.45834896,0.17968822,0.2946783,0.54165107,0.11499009,186.40546,121.13443,47.488773,77.878845,143.14987,30.390074,0.18691589,0.20584795,14.409972,4.528616,2.0767982,11.704294,3.6299412,1.6484166,2.3603277,39.488274,22.551725,6.6264725,3,0,0,2,10,40.700764,0,0,23.425066,140.06792,38.848595,0,1.1329,50.90794,15.776351,47.724434,0,4.4107962,3.185575,0,17.643185,37.736813,123.84026,6.54281,71.586647,0,22.421547,3.185575,32.897186,55.379993,15.776351,99.978043,89.260002,0.75328237,264.2843,332.27646,0.42399999,3.6858943,-142.43535,-888.25568,-28.53096,-9.67906,9.67906,0.15565,317.06531,230.03049,-13.707581,41.364017,0.12654182,-6.0693097,-9.7991486,43.938778,2.8419621,11.848965,54.982735,4.4473319,-142.9765,-872.01453,-68.891617,-9.9759302,9.9759302,-0.63777,1.0450411,2623.5347,3.2375369,3.9470012,-131.04672,-873.73242,-66.933197,-9.5278301,9.5278301,0.074270003,459.73999,307.41586,152.32414,332.74109,126.99891,526.29596,260.4743,155.09171,265.82166,0.66867328,0.33132672,0.72375929,0.27624074,1.1447686,0.56656867,268.24307,1.0354258,0.15736602,3.0095072,1.3872674,1.193853,241.73438
mol3351,S1c2[nH0]c3ccccc3[nH0]c2SC1=C(C#N)C#N,221,9,0.44444445,0.80000001,5,2.987628,8.0348072,596,28,10,22,37.087944,1.6858157,4,2,0.083333336,11,24,1,3,0.125,10,2,10.547745,6.309401,6.6184807,2.8273504,0,268.32401,18,0,0,12,0,0,0,4,0,0,2,20,12.53517,7.7067423,8.8131933,4.1329932,0,0.53921634,5.321928,96,1.6388179,1.1556391,-1.1556391,0.12847476,0.20412834,0,36.621311,60.158779,0,0,0,0,24.509808,64.031044,0,35.484978,11.365152,0,0,0.95104837,0.58315182,0.04895163,0.04895163,0.41684818,0,220.80592,135.39098,11.365152,11.365152,96.78009,0,1.1569999,-1.156,1.1569999,-1.156,0.12791702,0.20415226,0.95104837,0.58315182,0.04895163,0.04895163,0.41684818,0,220.80592,135.39098,11.365152,11.365152,96.78009,0,0.12791702,0.20415226,13.005,5.5510206,2.5246549,9.7235594,4.073143,1.8268402,2.2003026,33.987171,12.892828,7.237659,4,0,0,0,10,46.850132,0,0,0,151.72343,30.750328,0,2.630368,0,33.57106,0,95.322205,0,5.429388,0,74.861008,0,64.439079,6.9506001,0,95.689774,2.243813,36.389069,4.2882738,70.572739,0,64.439079,73.360001,0.87281811,232.17107,307.42258,2.84253,6.2702436,-121.62828,-677.27814,160.72942,-8.8785601,8.8785601,-1.80768,40.186222,5.60671,1.395877,31.286112,0.00050873792,-2.6053622,-0.67568392,3.9571636,0.20093776,0.011409864,29.890236,5.9323425,-124.60458,-680.72174,133.42348,-9.4099102,9.4099102,-1.71984,0.59270293,3185.9526,3.4457986,6.5548077,-108.42189,-649.03601,172.06552,-9.3133497,9.3133497,-1.93818,447.52252,175.58191,271.94061,421.97644,25.546091,203.14827,314.36334,96.358711,111.21509,0.39234206,0.60765797,0.94291663,0.057083365,0.45393977,0.7024526,244.63118,1.1480637,0.00010429962,3.6200495,1.400736,0.036970545,233.71875
mol2574,O=C(O)CC(C)C1CCC2C3C=CC4CC(O)CCC4(C)C3CC(O)C21C,181,13,0.46153846,0.85714287,7,3.3217967,9.2270651,1669,56,0,63,78.409409,1.2445939,36,9,0.13636364,0,66,2,9,0.13636364,64,0,16.973139,15.22325,10.937948,9.9938192,0,376.53699,27,0,0,23,0,0,0,0,4,0,0,30,19.560114,15.560114,12.674412,10.36501,0,0.41024774,5.9068904,156,1.5959613,2.1029713,-2.1029713,0.12356485,0.18629199,132.39751,26.871401,0,0,30.972517,14.708499,0,52.207878,80.752838,0,0,0,13.566921,23.30262,0.77973604,0.45314631,0.098376445,0.22026393,0.54685366,0.12188749,292.22961,169.83026,36.869541,82.55056,204.94992,45.681019,2.105,-2.1010001,2.105,-2.1010001,0.12351544,0.18657783,0.77973604,0.45314631,0.098376445,0.22026393,0.54685366,0.12188749,292.22961,169.83026,36.869541,82.55056,204.94992,45.681019,0.12351544,0.18657783,20.280001,7.0529513,3.0563266,19.013109,6.5953379,2.8525696,4.6443658,67.692551,40.313454,10.428885,4,0,0,4,22,0,0,0,0,260.67007,14.708499,54.267685,3.8638,50.770454,7.7454643,36.799515,25.385227,26.464777,0,0,35.286369,132.07884,99.978043,10.39364,23.862217,50.770454,51.850002,12.937299,0,167.3652,7.7454643,99.978043,77.760002,0.69596761,374.78018,541.02661,3.5480001,3.71769,-204.8988,-1858.0195,-220.29529,-9.7243299,9.7243299,0.99726999,261.59583,141.5215,-1.19172,79.101089,0.095156021,-8.0780401,-0.71510488,30.073338,0.13206989,11.956253,80.205528,2.8229251,-205.5464,-1820.2728,-143.52724,-9.9359102,9.9359102,0.72066998,0.44568661,6107.7246,4.0275035,3.5187736,-193.28841,-1835.7113,-206.30856,-9.8537102,9.8537102,0.86989999,595.99164,421.42322,174.56841,431.67068,164.32094,887.09589,366.76822,246.85483,520.3277,0.70709586,0.29290411,0.72428983,0.27571014,1.4884368,0.61539155,405.48181,0.95868111,0.19983575,3.4675632,1.5940309,1.5501044,392.76562
mol3054,O=C(N)NN=C1C(=CO)C2CCC1(C)C2(C)C,205.5,7,0.42857143,0.75,4,2.7023509,7.9000521,471,30,0,36,55.63224,1.5453399,19,7,0.1891892,0,37,3,9,0.24324325,34,0,10.44894,8.0689144,5.8260388,4.3778272,0,237.30299,17,0,0,12,0,0,0,3,2,0,0,18,12.844935,8.4307213,7.842371,4.6640668,0,0.54234898,5.1699252,94,2.2033002,1.645427,-1.645427,0.20279905,0.22309203,80.428825,10.964937,0,25.857038,10.324173,0,17.440542,17.402626,56.243034,0,9.4210396,17.442276,0,14.418659,0.77062041,0.44212604,0.12256885,0.22937958,0.55787396,0.10681072,200.3175,114.92764,31.860935,59.625648,145.01552,27.764715,1.649,-1.646,1.649,-1.646,0.202547,0.22296476,0.77062041,0.44212604,0.12256885,0.22937958,0.55787396,0.10681072,200.3175,114.92764,31.860935,59.625648,145.01552,27.764715,0.202547,0.22296476,13.432098,4.2806182,1.7777778,11.418532,3.5993884,1.481897,2.4176311,38.693066,21.728933,6.3763881,3,0,0,3,10,22.987961,0,0,27.163528,146.31789,24.140093,13.566921,1.9087,50.785416,7.5867038,0,25.385227,4.4107962,19.848583,0,19.701038,37.736813,123.84026,6.5477901,23.862217,16.663008,47.68425,3.185575,32.897186,57.437847,7.5867038,99.978043,87.709999,0.73547727,259.94315,322.6517,0.75199997,3.8742898,-132.65828,-856.64136,-39.191811,-9.1692801,9.1692801,0.16667999,435.64291,307.83871,-4.960104,74.368813,0.18508521,-6.187139,-7.4582868,51.425945,1.0069475,9.6841259,79.248627,4.6351423,-132.91583,-864.70215,55.040791,-6.2650399,6.2650399,-2.4983699,0.51994574,2081.2656,2.9615028,1.9570838,-120.92272,-862.16125,-48.857719,-9.3853102,9.3853102,0.18982001,444.24753,313.03537,131.21216,325.72379,118.52373,516.19531,215.97522,181.82321,300.22009,0.70464176,0.29535821,0.73320341,0.26679659,1.1619543,0.48615962,262.0647,1.0435919,0.32136703,2.3318405,1.6551049,1.3219028,227.39062
mol1926,Clc1ccc(cc1)C=C(Oc1ccc(Cl)cc1Cl)c1sc2ccccc2[nH0]1,156,12,0.5,1,6,3.3601558,9.2458239,1855,40,21,39,66.117584,1.6953226,12,4,0.095238097,22,42,1,5,0.11904762,19,0,16.910089,11.428204,9.9951487,6.2141018,0,432.758,27,0,0,21,3,0,0,1,1,0,1,30,18.802753,13.681434,13.08052,8.8989792,0,0.41024774,5.9068904,144,1.4052532,1.4097914,-1.4097914,0.13308108,0.21750911,17.715105,70.86245,8.458519,19.760618,0,0,0,92.177467,150.02036,0,0,0,5.6825762,2.503756,0.97770488,0.68190962,0.022295095,0.022295095,0.31809038,0,358.99451,250.38416,8.1863317,8.1863317,116.79669,0,1.409,-1.411,1.409,-1.411,0.13342796,0.21757619,0.97770488,0.68190962,0.022295095,0.022295095,0.31809038,0,358.99451,250.38416,8.1863317,8.1863317,116.79669,0,0.13342796,0.21757619,20.280001,9.212018,5.1358023,17.668324,7.9810443,4.4311333,5.2226548,56.303516,19.894484,11.54549,1,0,0,0,21,5.6825762,0,0,0,318.16077,34.795959,0,7.9124999,10.999887,16.78553,0,0,4.115149,0,0,212.71021,17.643185,153.96704,11.7053,0,27.785418,0,9.3585768,18.635176,194.07503,17.643185,148.72362,22.120001,0.8609162,367.18085,502.67145,8.3039999,0.94759643,-203.54752,-1408.9974,84.358383,-8.9695301,8.9695301,-0.78473002,77.621292,7.9616418,-0.12972414,47.931293,0.036818922,-1.840525,-0.14827837,4.8262644,0.19275951,17.013552,48.061016,1.6129507,-202.66852,-1399.7888,55.180851,-9.2587605,9.2587605,-0.9598,0.1931438,8492.6748,4.4299588,1.0478115,-184.81923,-1378.9225,81.237457,-9.2084703,9.2084703,-0.98468,653.80145,274.78082,379.02063,646.77124,7.0302277,387.16617,534.79816,104.23982,147.63194,0.42028174,0.57971823,0.98924714,0.010752847,0.59217697,0.81798244,398.19965,1.1750249,0.14698949,3.4672668,2.2789233,1.3293227,368.29688
mol1828,O=C(O)c1c(C)cc(C)cc1C,152,6,0.5,1,3,2.2966437,6.8894229,184,17,6,24,31.800268,1.3250113,12,5,0.20833333,6,24,1,5,0.20833333,17,0,7.5101624,6.6547008,3.8324316,3.4047005,0,164.20399,12,0,0,10,0,0,0,0,2,0,0,12,9.3009653,7.3009648,5.5197444,4.3650441,0,0.65002245,4.5849624,58,2.6456125,0.93890208,-0.93890208,0.31073096,0.34878668,38.388474,10.739311,0,0,10.324173,14.708499,0,62.868652,24.509808,0,0,0,13.566921,7.7675405,0.74645227,0.59447098,0.11666247,0.25354776,0.40552899,0.13688527,136.50624,108.71292,21.334461,46.367134,74.160461,25.032671,0.94099998,-0.93800002,0.94099998,-0.93800002,0.31030819,0.34861407,0.74645227,0.59447098,0.11666247,0.25354776,0.40552899,0.13688527,136.50624,108.71292,21.334461,46.367134,74.160461,25.032671,0.31030819,0.34861407,10.083333,3.8062284,2.25,7.4624853,2.7311373,1.5754148,1.6984227,27.205517,14.076484,4.7999015,2,0,0,2,9,0,0,0,0,128.6765,14.708499,27.133842,2.31006,0,7.7454643,0,25.385227,36.604515,0,0,35.286369,0,99.978043,4.76123,23.862217,0,25.385227,12.7423,0,35.286369,7.7454643,99.978043,37.299999,0.69493246,182.87338,236.2877,2.5469999,4.770853,-90.504257,-470.96008,-82.737701,-9.7077398,9.7077398,-0.23012,35.839527,2.905154,-0.26461497,22.852875,0.0050800322,-3.445339,0.29803106,2.2684116,0.14955941,7.5099735,23.117491,4.6170578,-90.785316,-468.18311,-82.210007,-9.7544298,9.7544298,-0.55083001,0.64286387,969.91406,2.4303832,4.5481191,-84.913094,-462.32919,-90.004738,-9.7897301,9.7897301,-0.29657,363.33722,204.38249,158.95473,286.06589,77.271332,192.32391,149.09953,45.427753,43.22438,0.5625146,0.4374854,0.7873289,0.21267112,0.5293262,0.41036132,198.75424,0.96581709,0.10114805,2.1101913,1.8328638,0.67112064,170.01562
mol2148,N(Nc1cccc(NN=C(Cc2ccccc2)c2ccccc2)c1)=C(Cc1ccccc1)c1ccccc1,164,18,0.5,1,9,3.9837394,10.207539,5355,53,30,68,85.767021,1.2612797,30,10,0.1388889,30,72,2,12,0.16666667,40,0,21.165047,19.27062,12.772742,11.378315,0,494.642,38,0,0,34,0,0,0,4,0,0,0,42,25.832006,23.003578,18.831633,16.198639,0,0.32014427,6.3923173,192,1.0950422,2.1973095,-2.1973095,0.070470653,0.090785541,47.863274,115.76836,0,17.238026,0,0,0,45.598869,257.353,0,26.592789,0,0,0,1,0.64564145,0,0,0.35435852,0,510.41431,329.54465,0,0,180.86966,0,2.1989999,-2.1960001,2.1989999,-2.1960001,0.070486583,0.090619311,1,0.64564145,0,0,0.35435852,0,510.41431,329.54465,0,0,180.86966,0,0.070486583,0.090619311,29.490931,16.444445,9.8096886,20.05917,11.059028,6.5449014,5.8377609,84.24379,34.116211,15.66526,2,0,0,2,30,18.842079,0,0,18.842079,419.85501,26.798204,0,7.8043399,0,41.289951,0,0,12.7423,71.062828,0,423.43643,0,5.513495,15.99374,0,33.326015,0,12.7423,41.289951,461.17325,5.513495,0,48.779999,0.67176116,510.41431,736.33612,9.3450003,1.5889804,-242.38251,-2219.1226,209.99573,-8.1662397,8.1662397,0.10072,139.95677,18.217051,0.77188355,85.611,0.063740656,-1.0311857,0.75189644,7.5918736,1.5599024,27.721216,84.839119,2.7208009,-242.63332,-2204.189,196.83038,-8.3582401,8.3582401,-0.040690001,0.25824487,15655.047,5.6257663,2.2893674,-222.68042,-2183.1389,199.69113,-8.26581,8.26581,-0.098729998,876.81433,512.9436,363.87076,876.81433,0,1127.9629,799.06018,149.07283,328.90277,0.5850082,0.4149918,1,0,1.2864331,0.911322,568.9472,0.94251186,0.11585431,5.2389698,2.219306,1.783208,524.8125
mol796,O=C(OC)c1cc2ccccc2c(O)c1C(=O)OC,105,8,0.375,0.60000002,5,2.7783473,8.2475834,636,33,10,31,45.647926,1.4725138,12,7,0.21875,11,32,2,7,0.21875,19,0,10.466958,8.3867512,5.5113006,3.6547005,0,260.245,19,0,0,14,0,0,0,0,5,0,0,20,13.991199,9.5769854,9.0957537,5.1329932,0,0.5023343,5.321928,96,2.2084367,1.7887765,-1.7887765,0.1659441,0.2003736,52.203854,59.794846,0,0,10.324173,29.416998,0,14.463444,49.019615,0,0,0,27.133842,12.775052,0.68780822,0.40524915,0.1564246,0.31219181,0.59475088,0.1557672,175.48177,103.39195,39.908894,79.650063,151.73987,39.741173,1.788,-1.789,1.788,-1.789,0.16610739,0.20011179,0.68780822,0.40524915,0.1564246,0.31219181,0.59475088,0.1557672,175.48177,103.39195,39.908894,79.650063,151.73987,39.741173,0.16610739,0.20011179,15.39,6.6352043,3.0295858,11.081227,4.6823483,2.1044319,2.7308509,36.651516,18.866484,6.8778195,3,0,0,1,11,27.133842,0,0,0,159.1935,42.88303,13.566921,2.1185999,25.385227,15.490929,21.999775,0,54.095581,70.767738,0,93.361847,0,5.2434282,6.8291798,69.724205,25.385227,0,11.614578,5.1459289,88.215919,15.490929,70.767738,72.830002,0.78669852,255.13182,330.80652,2.733,4.799613,-154.34595,-931.86591,-158.2997,-9.0445004,9.0445004,-0.95682001,65.146805,7.1902075,-1.2457293,39.425159,0.071470439,-3.176136,0.43611419,3.8392086,0.3416492,14.184647,40.670891,4.7523551,-154.81471,-925.24768,-164.28603,-8.9503899,8.9503899,-0.99243999,0.49161729,2511.3489,3.1064353,4.5713091,-143.60254,-915.55969,-160.98833,-9.0873003,9.0873003,-0.99394,470.70288,312.69409,158.00877,374.63229,96.070572,559.09705,282.6777,154.68532,276.41934,0.66431314,0.33568689,0.79589975,0.20410024,1.1877918,0.60054386,269.06207,1.1074991,0.039788052,2.9105089,2.2302923,0.58055753,234.98438
mol923,O=C(OCCC)C1=C(NC(C)=C(C(=O)OCCC)C1c1occc1)C,111.5,12,0.5,1,6,3.1748695,9.0426111,1399,39,5,50,73.776138,1.4755229,25,13,0.25490198,5,51,4,13,0.25490198,42,0,15.17907,12.637828,8.5692539,6.2355809,0,347.41098,25,0,0,19,0,0,0,1,5,0,0,26,18.396976,13.568549,12.006437,7.3104959,0,0.41335541,5.7004399,122,2.2471967,2.1651165,-2.1651165,0.1348664,0.21562427,85.910667,78.416862,21.342918,0,0,29.416998,0,79.407791,37.495354,0,0,0,27.270733,7.5112681,0.82496238,0.41356727,0.094832607,0.17503761,0.5864327,0.080205008,302.57358,151.68515,34.782001,64.198997,215.08745,29.416998,2.1659999,-2.1659999,2.1659999,-2.1659999,0.13481072,0.2156048,0.82496238,0.41356727,0.094832607,0.17503761,0.5864327,0.080205008,302.57358,151.68515,34.782001,64.198997,215.08745,29.416998,0.13481072,0.2156048,21.301775,10.364081,5.2584882,16.891518,8.133606,4.0948143,5.4955578,55.219826,35.654175,9.5765696,2,0,0,1,14,27.133842,0,0,5.6825762,253.66882,58.785889,0,3.4208,18.01075,15.490929,69.724205,41.852516,5.4488211,21.391991,4.4107962,55.192799,37.736813,133.30406,9.2484703,79.231552,0,18.01075,21.744263,0,92.929611,57.343445,133.30406,77.769997,0.72789705,366.77258,477.2804,3.1830001,3.2568188,-198.8409,-1538.0146,-160.99632,-8.6504402,8.6504402,-0.18403,33.59137,12.463102,-3.8747077,25.722563,0.018966213,-2.512629,-0.25466257,3.2891645,0.44111398,-7.6477613,29.597269,2.6361172,-199.5282,-1521.01,-163.04462,-8.8787003,8.8787003,-0.27810001,0.20257151,4633.9834,3.6522076,3.0696244,-185.03044,-1514.0454,-168.2081,-8.6516399,8.6516399,-0.26756001,626.79327,458.12781,168.66544,575.2002,51.59304,992.30487,365.32932,289.46237,626.97552,0.73090738,0.26909262,0.9176873,0.082312688,1.5831454,0.58285463,398.55847,0.9921599,0.17306052,3.3898299,2.3533754,1.4101876,350.15625
mol3582,O=C1C(O)=C2C(C)(C)CCCC2(C)c2c(O)c(O)c(c(O)c12)C(C)CO,237,10,0.5,1,5,2.9926832,9.1666193,1352,59,6,52,72.263092,1.3896749,26,11,0.2037037,6,54,2,11,0.2037037,46,0,15.550094,12.905777,8.8961592,7.4813805,0,362.422,26,0,0,20,0,0,0,0,6,0,0,28,19.601931,13.60193,11.985922,8.3920641,0,0.41210872,5.8073549,148,2.0836735,2.4928143,-2.4928143,0.087586939,0.158222,85.459412,34.149124,25.375559,0,60.079384,0,0,19.611166,83.692024,0,0,0,13.566921,38.8377,0.68821245,0.43159702,0.14525719,0.31178758,0.56840301,0.16653039,248.28729,155.70781,52.404621,112.484,205.06348,60.079384,2.4920001,-2.4920001,2.4920001,-2.4920001,0.087479934,0.15810594,0.68821245,0.43159702,0.14525719,0.31178758,0.56840301,0.16653039,248.28729,155.70781,52.404621,112.484,205.06348,60.079384,0.087479934,0.15810594,20.727041,6.8052931,2.865052,17.607857,5.7414145,2.4052513,3.8882308,57.348618,29.381382,9.4569006,6,0,0,5,15,13.566921,0,0,0,198.16046,42.292599,67.834602,3.3754001,101.54091,5.6876111,0,46.311485,33.418941,8.4290028,4.4107962,0,56.605217,149.03435,9.5906496,23.862217,101.54091,25.385227,38.126808,0,56.605217,26.613869,133.30406,118.22,0.75351608,360.7713,480.97446,3.5899999,5.0289645,-209.97086,-1694.5527,-239.57462,-8.8543301,8.8543301,-0.83477002,106.27827,16.010588,-0.24597667,70.081268,0.086221904,-3.8393309,1.9158686,12.605526,3.2707124,5.5788054,70.32724,4.4473243,-210.67366,-1672.7482,-208.23109,-8.8568401,8.8568401,-0.96985,0.84424651,4978.6074,3.706352,4.3071356,-196.59677,-1670.7877,-245.29024,-8.7625599,8.7625599,-0.82722002,556.76843,391.68042,165.088,378.51315,178.25528,976.06763,411.39929,226.59242,564.66833,0.70348895,0.29651105,0.67983949,0.32016054,1.7530944,0.73890561,359.4668,1.0502131,0.099397607,3.6558485,1.711008,1.1525934,345.09375
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mol2934,O=C1N(C(=O)C2C(=NOC12)C(=O)c1ccc(OC)cc1)c1ccc(cc1)C(=O)O,199,16,0.5,1,8,3.6470153,9.4064312,2319,51,12,43,71.936371,1.6729388,14,7,0.15217391,12,46,5,7,0.15217391,29,0,15.064633,11.273502,8.5572729,5.592093,0,394.33899,29,0,0,20,0,0,0,2,7,0,0,32,20.706377,13.007708,13.917923,7.5993195,0,0.38828552,6,158,1.3992226,2.7036202,-2.7036202,0.10772126,0.12868373,33.680122,66.342705,6.6995511,4.9049287,31.732224,27.65803,0,98.03923,0,10.885262,0,5.9023595,54.267685,10.271297,0.62945849,0.51191306,0.20104074,0.37054151,0.48808694,0.16950077,220.5518,179.36583,70.441338,129.83159,171.01756,59.390255,2.7049999,-2.701,2.7049999,-2.701,0.10757856,0.12884118,0.62945849,0.51191306,0.20104074,0.37054151,0.48808694,0.16950077,220.5518,179.36583,70.441338,129.83159,171.01756,59.390255,0.10757856,0.12884118,22.203125,9.2403803,4.2165294,15.756615,6.4706664,2.9237058,3.5157173,52.349102,24.948898,9.9312248,6,0,0,2,13,51.586025,0,0,0,177.21053,79.329819,27.133842,1.5204999,14.124202,26.70739,65.411842,25.385227,58.506378,54.78373,0,141.14548,0,8.0001755,9.90168,106.66763,30.39975,32.920338,18.083227,2.7567475,141.14548,26.70739,35.383869,122.57,0.83498621,350.38339,472.27005,1.701,6.5350404,-234.35263,-1641.8403,-74.21537,-9.7153301,9.7153301,-0.94590998,111.57083,45.841549,-5.6814179,46.44276,0.23586796,-8.7795553,0.15064751,5.2372599,0.75164765,13.662745,52.124176,6.4852419,-235.02159,-1629.5424,-117.86431,-9.5151901,9.5151901,-1.00159,0.82160097,8289.9258,4.585012,6.1211023,-215.12358,-1609.324,-113.34505,-9.7598896,9.7598896,-0.94498998,609.4339,314.67145,294.76242,386.67831,222.75555,851.18622,796.15332,19.909,55.032898,0.516334,0.48366597,0.63448775,0.36551225,1.3966835,1.3063818,366.53842,1.1817061,0.10620177,4.1687145,1.9662029,1.3585263,333.70312
mol3926,[nH0]1cccc2ccc3ccc4ccc5ccc6ccccc6c5c4c3c12,270,10,0.5,1,5,3.0347211,9.1598701,1397,52,26,41,44.959869,1.0965822,15,0,0,31,46,0,0,0,15,0,14.107468,13.660254,8.9072323,8.4254265,0,329.40198,26,0,0,25,0,0,0,1,0,0,0,31,17.087212,16.380104,12.898979,11.990731,0,0.44217172,5.9541965,154,1.361834,1.0811348,-1.0811348,0.076730661,0.23525937,23.371534,70.680344,0,0,0,0,0,25.506142,159.31375,0,0,0,5.6825762,0,0.98002988,0.66947657,0.019970091,0.019970091,0.33052343,0,278.87177,190.50247,5.6825762,5.6825762,94.051872,0,1.076,-1.0779999,1.076,-1.0779999,0.077137545,0.23562153,0.98002988,0.66947657,0.019970091,0.019970091,0.33052343,0,278.87177,190.50247,5.6825762,5.6825762,94.051872,0,0.077137545,0.23562153,16.90947,6.8052931,2.7036734,10.942169,4.3194308,1.6924169,1.8178439,55.101894,17.718105,10.592855,1,0,0,0,24,5.6825762,0,0,0,261.4953,6.6995511,0,6.8476,0,16.78553,0,0,0,0,0,289.51974,0,0,11.1767,0,16.78553,0,0,25.300816,264.21893,0,0,12.89,0.68642503,284.55435,479.88049,6.9879999,1.4733839,-156.61977,-1268.1553,139.55624,-8.2412205,8.2412205,-0.77253002,127.21602,5.9401517,1.4323199,83.574089,0.22598591,0.43224025,-0.21291982,16.030466,0.031323213,21.658243,82.141769,1.4764109,-156.6351,-1258.21,129.7088,-8.1413603,8.1413603,-0.83824003,0.25325444,3555.6436,3.2854586,1.424283,-145.39435,-1243.7988,129.81448,-8.3790703,8.3790703,-0.89251,535.53473,293.73209,239.02107,531.70062,3.8340852,316.05573,257.66473,54.711025,58.391022,0.54848379,0.44632229,0.99284065,0.0071593588,0.59016854,0.48113543,326.69553,1.0023167,0.15760376,2.6824191,2.4788189,1.0649027,328.64062
mol3090,O=C1C(O)=C(Oc2cc(OC)cc(O)c21)c1ccc(OCc2ccccc2)c(O)c1,207.5,16,0.5,1,8,3.7334039,9.4961195,2645,52,18,48,69.326141,1.4442946,18,9,0.17647059,18,51,2,9,0.17647059,31,0,15.955243,12.98061,9.0453358,6.6569715,0,406.38998,30,0,0,23,0,0,0,0,7,0,0,33,21.250347,15.129027,14.473565,9.3240643,0,0.37824166,6.044394,160,1.3284281,2.7630689,-2.7630689,0.08073137,0.12991139,27.206198,106.51618,25.375559,8.458519,39.431038,0,0,63.483059,61.274521,0,0,0,13.566921,30.813889,0.77717078,0.4496856,0.11799456,0.22282925,0.55031443,0.10483468,292.31403,169.13838,44.38081,83.811844,206.98749,39.431038,2.7650001,-2.76,2.7650001,-2.76,0.080650993,0.13007246,0.77717078,0.41710368,0.11799456,0.22282925,0.58289635,0.10483468,292.31403,156.88348,44.38081,83.811844,219.2424,39.431038,0.080650993,0.13007246,23.168043,10.29244,5.1679688,16.626986,7.2954378,3.6310089,4.0433712,58.096275,26.383726,10.785125,4,0,0,3,15,13.566921,0,0,0,222.42747,75.17942,40.700764,4.4537001,83.770119,5.6876111,0,25.385227,33.418941,40.627296,0,181.67528,0,47.143398,10.82519,23.862217,83.770119,25.385227,41.017292,5.2434282,197.35811,5.6876111,35.383869,105.45,0.78167641,376.12589,519.89545,4.348,3.8896456,-235.58301,-1693.2104,-159.25439,-8.8332396,8.8332396,-0.49821001,110.14391,22.804129,5.0084581,73.71418,0.013073263,-7.0221071,1.8177675,5.0160708,0.25315249,6.7786903,68.705727,3.6804597,-236.26125,-1679.693,-189.91289,-8.7081499,8.7081499,-0.49913001,0.72247034,11417.246,5.3004065,3.6118097,-219.22771,-1666.7323,-169.14992,-8.8601904,8.8601904,-0.49423,680.41211,430.25989,231.98694,514.68732,165.72478,1189.6686,640.284,198.27295,549.38464,0.63235193,0.34095064,0.75643468,0.24356529,1.748453,0.94102377,406.10394,1.0983977,0.027604578,5.4635539,1.7954929,0.907749,369.98438
mol1848,O=[N+]([O-])c1ccccc1c1oc(cc1)C=C1C(=O)OC(OC1=O)(C)C,152.5,12,0.5,1,6,3.4387515,8.9811897,1565,39,11,38,62.177177,1.6362414,13,5,0.125,11,40,4,6,0.15000001,25,0,13.346403,10.041451,7.2871323,5.0653839,0,343.29099,25,0,0,17,0,0,0,1,7,0,0,27,18.189871,11.491199,11.765657,6.7828231,0,0.42433795,5.7548876,134,1.5637666,2.2577233,-2.2577233,0.13383752,0.20161158,37.847221,36.094276,19.125578,1.1085443,0,6.6995511,29.416998,86.514969,24.509808,0,0,0,66.072403,2.503756,0.66216511,0.57955772,0.22128972,0.33783489,0.42044228,0.11654519,205.20039,179.60094,68.576157,104.69271,130.29218,36.11655,2.2579999,-2.2579999,2.2579999,-2.2579999,0.13374668,0.20150575,0.66216511,0.57955772,0.22128972,0.33783489,0.42044228,0.11654519,205.20039,179.60094,68.576157,104.69271,130.29218,36.11655,0.13374668,0.20150575,19.753086,7.9349999,4.6464,13.936153,5.5099244,3.1879723,3.071486,45.302307,23.131691,8.5189247,2,0,0,0,13,27.133842,0,0,0,179.03001,94.475906,0,3.0743001,0,22.576544,69.724205,50.935009,5.4488211,12.692922,0,114.4935,17.643185,69.408775,8.5038404,86.317169,0,50.935009,8.6343956,11.391144,105.85911,33.134113,66.652031,111.56,0.8366065,309.8931,410.33749,3.796,5.9508986,-208.12901,-1374.3582,-95.190063,-9.4640398,9.4640398,-1.76003,65.530022,17.654057,-11.837394,25.29315,0.081394337,-4.2330103,0.19882883,2.5632327,0.79526788,19.739363,37.130543,6.4260836,-208.74902,-1361.6498,-106.40894,-9.5593204,9.5593204,-1.57716,1.0794867,6083.4438,4.2096262,5.9299102,-192.00301,-1346.6371,-127.01373,-9.6020098,9.6020098,-1.7587301,555.4649,286.8367,268.6282,377.51923,177.94566,647.67725,606.5625,18.208485,41.114758,0.51639032,0.48360968,0.67964554,0.32035446,1.1660093,1.0919907,332.25101,1.1708299,0.042090423,4.3569279,1.4446111,0.89386517,293.20312
mol1907,S(C)C(SC)=C1CCCC(C1=C(C#N)C#N)=C(SC)SC,155.5,8,0.5,1,4,2.8337493,8.5556669,850,35,0,39,62.468678,1.601761,18,10,0.25641027,0,39,3,13,0.33333334,34,2,15.914727,10.121321,11.252789,3.4571068,0,354.58701,21,0,0,15,0,0,0,2,0,0,4,21,15.828063,10.999636,10.175294,4.2996597,0,0.45371634,5.3923173,96,3.0629025,1.0505263,-1.0505263,0.12931232,0.18098608,91.306816,0,42.807552,0,0,0,0,113.41598,0,79.042473,35.484978,0,0,0,1,0.62957746,0,0,0.37042254,0,362.0578,227.94342,0,0,134.11436,0,1.044,-1.051,1.044,-1.051,0.1302682,0.1807802,1,0.62957746,0,0,0.37042254,0,362.0578,227.94342,0,0,134.11436,0,0.1302682,0.1807802,19.047619,9.9039783,4.4875345,19.788074,10.309188,4.6781459,9.7142372,52.202274,30.117725,9.9326029,2,0,0,0,19,35.484978,0,0,0,313.7605,0,0,4.4772682,0,0,0,95.322205,0,139.50699,0,0,56.605217,128.87816,10.0219,0,62.118713,0,45.945793,0,56.605217,0,255.64285,47.580002,0.80539274,362.0578,440.26596,4.244,3.3766677,-145.59961,-1087.0714,107.06582,-8.3575401,8.3575401,-1.22188,62.727398,9.8270216,-1.0348923,28.703072,0.34576228,-5.5140896,-3.2103169,7.8863649,0.16414475,19.175493,29.737963,3.1933501,-151.79779,-1084.062,82.927681,-9.4386196,9.4386196,-1.34418,0.412862,3893.6628,3.313735,3.3367701,-135.32027,-1054.4117,124.17396,-8.8867397,8.8867397,-1.51587,548.51062,285.95505,262.5556,548.51062,0,298.53705,275.94595,23.399422,22.591106,0.52132994,0.47867003,1,0,0.54426849,0.50308222,373.40146,1.0506282,0.25503209,2.9223695,1.9279586,1.475817,337.5
mol1834,O=C(c1cccc2ccccc21)C(=NN)c1ccccc1,152,10,0.5,1,5,3.0625498,8.5130816,888,34,16,35,49.163288,1.4046654,14,4,0.10810811,17,37,2,5,0.13513513,18,0,11.361015,9.9282036,6.6679807,5.9820509,0,274.323,21,0,0,18,0,0,0,2,1,0,0,23,14.656489,11.949383,10.308862,8.6161566,0,0.48250595,5.523562,108,1.6807342,1.4173807,-1.4173807,0.15067637,0.20103034,4.4170794,51.184631,23.937576,0,8.458519,0,0,4.4170794,147.05885,0,9.4210396,10.389583,13.566921,0,0.88119894,0.67748803,0.087800592,0.11880106,0.322512,0.031000476,240.43625,184.85347,23.956503,32.415024,87.99781,8.458519,1.4170001,-1.415,1.4170001,-1.415,0.15102328,0.20141342,0.88119894,0.67748803,0.087800592,0.11880106,0.322512,0.031000476,240.43625,184.85347,23.956503,32.415024,87.99781,8.458519,0.15102328,0.20141342,15.879017,7.5130072,3.5045972,10.388804,4.8002605,2.1985104,2.3747127,44.017101,15.602898,8.4473448,2,0,0,1,16,22.987961,0,0,21.480953,198.53609,15.158071,0,3.3855,32.774666,8.4443588,0,0,30.233366,16.663008,0,216.86414,0,0,8.5444899,23.862217,16.663008,0,6.37115,37.920593,211.71822,8.4443588,0,55.450001,0.70482105,272.85129,389.20941,3.973,1.3429806,-140.02396,-967.60468,80.998329,-8.8540401,8.8540401,-0.72241998,89.475388,8.5026045,3.6787713,56.095848,0.23478875,-1.9209275,1.5849551,13.311171,8.171772,9.7460184,52.417076,2.1215472,-140.18793,-958.40149,75.667953,-8.7862597,8.7862597,-0.74826002,0.38567111,2692.4062,3.1328471,1.5968986,-128.51701,-946.93768,79.670151,-9.0200796,9.0200796,-0.86778998,494.84457,261.74411,233.10046,458.74359,36.100994,370.89142,329.83716,28.643648,41.054249,0.52894205,0.47105792,0.92704582,0.072954208,0.74951088,0.666547,295.84842,1.0003802,0.4283475,2.5591838,1.8268048,1.6749414,274.21875
mol2111,Clc1ccc(cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1,163,13,0.46153846,0.85714287,7,3.4584794,8.2953253,960,27,12,30,50.629192,1.6876397,10,4,0.12903225,12,31,3,5,0.16129032,16,0,11.079354,8.2735023,6.1632442,4.8034182,1,287.702,20,0,0,15,1,0,0,1,3,0,0,21,14.53517,9.957819,9.5585508,6.9158163,0,0.48464775,5.3923173,98,1.6384892,1.2576563,-1.2576563,0.21560778,0.22842555,31.238094,46.681892,0,8.458519,0,6.6995511,0,87.992867,41.836849,0,0,0,47.497971,0,0.79956967,0.65578371,0.17565444,0.20043036,0.34421629,0.02477592,216.20822,177.32768,47.497971,54.197521,93.078056,6.6995511,1.26,-1.2589999,1.26,-1.2589999,0.21507937,0.22795869,0.79956967,0.65578371,0.17565444,0.20043036,0.34421629,0.02477592,216.20822,177.32768,47.497971,54.197521,93.078056,6.6995511,0.21507937,0.22795869,16.371881,7.8520408,5.0578513,11.787508,5.5468197,3.5233886,3.2691591,38.753929,13.56607,7.7368083,1,0,0,0,15,13.566921,0,0,0,200.63176,49.089119,0,4.1705999,0,12.773228,0,50.935009,30.233366,0,0,162.28926,17.643185,41.905392,7.8252902,30.947832,0,50.935009,6.37115,6.2573543,158.78867,23.330795,39.148643,62.889999,0.81671697,270.40573,352.26645,4.592,3.9204788,-155.90916,-875.15509,32.297569,-10.04506,10.04506,-1.5702699,62.825764,8.1219721,-1.8708595,41.427128,0.028452625,-4.051229,1.2701768,3.1131294,0.29379454,8.8649054,43.297985,3.6177883,-155.31606,-866.6283,42.281509,-10.10763,10.10763,-1.51815,0.80757147,5749.7939,4.4704857,4.4102378,-142.53279,-855.18347,17.96583,-9.8125896,9.8125896,-1.59681,507.61121,218.99318,288.61804,388.66089,118.9503,275.9314,363.37009,69.624855,87.438698,0.4314191,0.56858087,0.76566648,0.23433349,0.5435881,0.71584332,288.23154,1.1347092,0.028134307,3.7310836,1.5190965,0.62582529,253.54688
mol148,[Si](C)(C)(C)C1=CC2CCCCC2C1=O,59,6,0.33333334,0.5,4,2.4593339,7.3367205,273,21,0,34,43.515625,1.2798713,20,4,0.11428571,0,35,2,4,0.11428571,33,0,10.468726,8.5604782,9.2646379,3.8105135,1,208.37599,14,0,0,12,0,0,0,0,1,0,0,15,10.344935,8.8449354,6.4990187,4.1329932,0,0.61744827,4.9068904,76,2.1116552,0.78166854,-0.78166854,0.20605129,0.37391067,81.042336,8.9697542,0,8.458519,0,0,0,20.848061,89.611244,0,0,0,13.566921,0,0.93902421,0.55742919,0.060975794,0.060975794,0.44257084,0,208.92992,124.02623,13.566921,13.566921,98.470604,0,0.78799999,-0.77999997,0.78799999,-0.77999997,0.20431472,0.37435898,0.93902421,0.55742919,0.060975794,0.060975794,0.44257084,0,208.92992,124.02623,13.566921,13.566921,98.470604,0,0.20431472,0.37435898,10.515555,3.5387523,1.8834721,11.007969,3.7181568,1.9845365,2.9235253,40.637859,37.302139,6.6500912,1,0,0,0,12,13.566921,0,0,0,183.54538,8.458519,0,3.1793001,0,22.127531,23.862217,0,8.8215923,0,0,17.643185,75.473625,85.660507,6.1883998,23.862217,0,8.8215923,0,0,93.116806,5.6876111,102.10043,17.07,0.66524237,222.49684,313.23322,1.1160001,3.342531,-96.151344,-609.44672,-71.376793,-10.00754,10.00754,0.038789999,23.407644,15.072182,0.14651099,11.487638,0.14347349,-2.0039794,-6.1558681,5.0573225,0.075905763,-2.1971025,11.341126,3.0347681,-96.691811,-607.31018,-81.572906,-10.27176,10.27176,-0.12456,0.53157353,1790.5244,2.9313407,2.7291284,-90.975319,-594.33813,-73.710678,-9.71278,9.71278,0.14103,449.90155,334.92285,114.97871,428.51959,21.38195,263.91919,89.683395,219.94412,174.23579,0.74443585,0.25556415,0.95247418,0.047525842,0.58661544,0.19934005,264.03638,0.89805144,0.13024196,3.0130029,1.4264494,1.0873642,232.03125
mol2311,O=C1CC2(C)C(=CC=C3C(O)=C(CC=C)C(=O)C(O)=C32)C(C)=C1C,171,11,0.45454547,0.83333331,6,3.0459392,8.9140606,1147,52,0,44,59.337868,1.3485879,20,7,0.15217391,0,46,8,8,0.17391305,38,0,14.064295,12.353372,7.8933024,7.0378404,0,324.37601,24,0,0,20,0,0,0,0,4,0,0,26,17.809036,13.809036,11.235106,8.925704,0,0.43739632,5.7004399,134,1.9542836,1.7973818,-1.7973818,0.12099181,0.19964088,70.776947,29.78545,8.458519,8.458519,29.106865,0,0,52.822289,55.51239,22.301268,0,0,27.133842,15.535081,0.77562433,0.54176193,0.13338575,0.22437564,0.45823804,0.090989895,248.11539,173.30487,42.668922,71.775787,146.5863,29.106865,1.798,-1.7970001,1.798,-1.7970001,0.12068965,0.19977741,0.77562433,0.54176193,0.13338575,0.22437564,0.45823804,0.090989895,248.11539,173.30487,42.668922,71.775787,146.5863,29.106865,0.12068965,0.19977741,18.781065,6.6222486,2.7315238,14.031412,4.8799272,1.9929874,2.8530111,51.743858,23.78014,9.0184221,4,0,0,3,16,13.566921,0,0,0,209.92751,33.834076,40.700764,3.9512999,0,11.375222,47.724434,50.770454,0,29.600306,0,52.929554,37.736813,132.07884,9.1401596,47.724434,0,50.770454,29.600306,0,90.666367,11.375222,132.07884,74.599998,0.72929007,319.89117,444.78323,2.915,5.8698001,-178.47186,-1326.2384,-76.146927,-8.6402702,8.6402702,-1.7987,66.473259,10.288541,-0.35455909,52.137505,0.11200503,-11.251082,0.14273283,7.7492394,0.62297505,-3.9567659,52.492065,5.1903882,-178.93602,-1312.0459,-70.020149,-8.7510405,8.7510405,-1.6658601,0.86992407,4430.1855,3.6956139,5.5265479,-166.99216,-1306.2173,-87.217819,-8.7221498,8.7221498,-1.81815,546.27466,342.28485,203.98978,426.06076,120.21387,615.42816,366.56964,138.29509,248.85855,0.62658018,0.37341982,0.77993876,0.22006124,1.1265912,0.67103541,339.41205,1.03764,0.077776484,3.6839273,1.7025168,1.0273896,312.60938
mol279,O=C1Cc2c1c(C)c(C)cc2C,73,5,0.40000001,0.66666669,3,2.2133,6.8933167,176,18,6,24,28.965803,1.2069085,12,3,0.12,6,25,1,3,0.12,18,0,7.6927052,7.2844572,4.2385812,4.0344572,0,160.216,12,0,0,11,0,0,0,0,1,0,0,13,8.878315,7.878315,5.6090608,5.0317106,0,0.68129086,4.7004399,66,2.1334465,0.62027115,-0.62027115,0.27084622,0.47026452,57.829098,4.2653861,0,8.458519,0,0,0,65.077194,12.254904,0,0,0,13.566921,0,0.91596931,0.56300944,0.084030665,0.084030665,0.43699053,0,147.8851,90.899017,13.566921,13.566921,70.553001,0,0.62199998,-0.62,0.62199998,-0.62,0.27009645,0.47096774,0.91596931,0.56300944,0.084030665,0.084030665,0.43699053,0,147.8851,90.899017,13.566921,13.566921,70.553001,0,0.27009645,0.47096774,8.5917158,2.75,1.1479592,6.3585672,1.9732467,0.803783,1.0455852,28.163515,14.076484,4.899334,1,0,0,0,10,13.566921,0,0,0,130.88504,8.458519,0,2.35063,0,5.6876111,0,0,39.790092,18.868406,0,17.643185,0,99.978043,4.8687501,23.862217,0,0,15.927875,0,36.511589,5.6876111,99.978043,17.07,0.672333,161.45203,238.29858,2.464,3.13463,-82.065987,-439.33649,12.62919,-9.2785997,9.2785997,-0.28478,39.650547,19.373173,-0.52882022,19.96365,0.0001026466,-1.8633212,-2.5364027,3.4217536,0.6758697,-0.57173079,20.49247,2.8179832,-82.295914,-437.39676,-7.71172,-9.4597597,9.4597597,-0.47169,0.56064296,933.36517,2.4136422,2.826154,-77.239151,-431.09415,-5.1141601,-9.3464003,9.3464003,-0.34365001,366.25922,240.02991,126.22932,333.90201,32.357193,149.2986,78.262177,113.80059,71.036423,0.65535527,0.34464476,0.91165495,0.088345066,0.40763098,0.21367975,197.36873,0.89780438,0.054763947,2.2019835,1.8373978,0.51530153,178.45312
mol3368,N=1N=C(C)C(=C=2C=CC(=CC=2)c2ccccc2)C=1C,221.5,10,0.5,1,5,3.155431,8.1697893,737,28,6,34,42.883511,1.2612797,15,3,0.083333336,6,36,6,4,0.11111111,24,0,11.09058,10.196153,6.3792644,5.7320509,0,247.321,19,0,0,17,0,0,0,2,0,0,0,21,13.242276,11.828063,9.2540197,7.9375238,0,0.51875818,5.3923173,100,1.5223532,0.96032631,-0.96032631,0.079573236,0.1593433,25.592316,53.996117,0,0,0,0,0,90.932053,61.274521,2.2085397,18.842079,0,0,0,1,0.68522912,0,0,0.31477085,0,252.84563,173.25719,0,0,79.588432,0,0.95700002,-0.95899999,0.95700002,-0.95899999,0.079414837,0.15954119,1,0.68522912,0,0,0.31477085,0,252.84563,173.25719,0,0,79.588432,0,0.079414837,0.15954119,13.959184,6.1854935,3.0295858,9.3516932,4.0420856,1.9414307,1.9894918,42.121895,17.718105,7.7657709,2,0,0,0,15,18.842079,0,0,0,209.92751,13.399102,0,4.0648999,0,5.513495,0,0,3.185575,38.471943,0,161.97423,0,66.652031,8.1372995,0,33.326015,0,8.3315039,3.185575,158.78867,5.513495,66.652031,24.719999,0.67346877,252.84563,367.23453,4.5450001,8.2631235,-121.11102,-785.33313,147.66464,-9.2919102,8.4745302,-5.6673899,108.74973,52.084194,0.44193599,46.008911,7.0710063e-05,-3.2869558,-1.2864974,7.4717617,3.7628248,4.4712791,45.566978,8.3326426,-121.27589,-779.24963,120.08911,-9.5389204,8.5741796,-5.70996,0.58066452,3645.3569,3.8391895,7.7434545,-111.29429,-770.30878,124.65145,-9.5739002,8.6634798,-5.8196301,487.19122,242.98608,244.20515,487.19122,0,232.53769,234.19273,1.2190654,1.655056,0.4987489,0.5012511,1,0,0.47730267,0.48069981,279.65674,0.9174372,0.0071788928,3.6529684,1.8613893,0.30950999,269.57812
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mol3770,s1cc([nH0]c1C(=NNc1ccc(O)cc1)C#N)c1ccc(C)cc1,252.5,15,0.46666667,0.875,8,3.6035104,8.842783,1535,33,17,38,63.059628,1.6594639,14,7,0.175,17,40,1,8,0.2,21,1,13.709752,10.196153,8.0925293,5.1814094,0,334.40298,24,0,0,18,0,0,0,4,1,0,1,26,16.940947,12.112519,11.652199,7.3264999,0,0.43739632,5.7004399,122,1.4150343,1.7075155,-1.7075155,0.1272687,0.21073385,19.495708,62.222157,20.299505,35.079182,10.324173,0,0,69.97583,65.459122,0,31.038883,0,5.6825762,7.7675405,0.92737234,0.54964679,0.041088544,0.072627693,0.45035321,0.03153915,303.5704,179.92395,13.450116,23.774288,147.42073,10.324173,1.706,-1.707,1.706,-1.707,0.12719813,0.21089631,0.92737234,0.54964679,0.041088544,0.072627693,0.45035321,0.03153915,303.5704,179.92395,13.450116,23.774288,147.42073,10.324173,0.12719813,0.21089631,18.781065,9.087347,5.25,13.269887,6.3153358,3.6052072,3.4918246,49.117104,20.224897,9.6599293,4,0,0,2,14,32.846104,0,0,9.4210396,218.13817,37.232784,13.566921,4.1639042,25.385227,37.430504,0,47.661102,4.115149,16.663008,0,162.90381,0,72.603882,9.6166496,0,89.89312,0,25.960323,26.587299,156.96149,2.7567475,64.603706,81.300003,0.76538885,327.3447,436.90601,3.777,3.8578432,-166.36526,-1086.9471,122.0608,-8.3889999,8.3889999,-0.99720001,65.845871,13.754851,0.29236779,44.13298,0.00014730335,-4.187849,0.57663739,3.6875854,0.56731182,3.6936743,43.840611,3.6245806,-168.0686,-1087.8956,95.943993,-8.6458902,8.6458902,-1.16263,0.71057516,7947.813,4.8751583,3.4244537,-150.62073,-1057.8854,117.3917,-8.6489601,8.6489601,-1.38934,605.58197,335.43219,270.14978,553.71643,51.865517,572.24731,461.14569,65.282387,111.1016,0.55390054,0.44609946,0.91435426,0.085645743,0.94495434,0.76149178,351.88812,1.0307659,0.0014892988,5.3685241,1.5596169,0.20717904,324.42188
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mol3013,Clc1ccc(cc1)C1Sc2[nH0][nH0]c([nH0]2N1)c1ccccc1OC,203,12,0.5,1,6,3.3307304,8.7416487,1203,36,17,36,66.011581,1.8336551,13,4,0.1025641,17,39,0,4,0.1025641,22,0,13.80468,9.1961527,8.2929001,4.1873927,0,344.82599,23,0,0,16,1,0,0,4,1,0,1,26,15.811191,10.698306,11.258351,5.9494896,0,0.46357921,5.7004399,126,1.3952799,1.5899007,-1.5899007,0.13099018,0.218382,29.517405,61.851692,13.741035,11.190562,13.166624,0,0,51.228157,98.362183,18.842079,0,3.8753545,0,2.503756,0.93576372,0.57451093,0.020964688,0.064236261,0.42548907,0.043271575,284.73309,174.81152,6.3791108,19.545734,129.46732,13.166624,1.59,-1.591,1.59,-1.591,0.13081761,0.21810183,0.93576372,0.57451093,0.020964688,0.064236261,0.42548907,0.043271575,284.73309,174.81152,6.3791108,19.545734,129.46732,13.166624,0.13081761,0.21810183,16.467455,7.0869246,3.2544379,13.609815,5.8031993,2.6463029,3.4339333,47.11031,21.467691,9.2737045,2,0,0,1,15,18.842079,0,0,9.4210396,229.08139,35.319462,0,3.8489001,10.999887,52.990814,0,0,3.185575,36.076946,0,150.15958,2.3471277,76.61161,9.1872702,0,46.102474,0.69307917,10.776131,26.90233,141.14548,0,106.75205,51.970001,0.83243388,304.27884,414.23831,4.1560001,5.9421124,-170.81342,-1149.0231,139.82626,-8.5116701,8.5116701,-0.86874002,69.054779,14.026084,3.21807,40.348682,0.032305337,-3.5299423,-0.55609328,5.8538604,0.42781755,9.3499432,37.130611,5.2095733,-171.75989,-1146.1134,78.970512,-9.0285397,9.0285397,-0.90588999,0.65991944,5619.0732,4.0367546,6.6328597,-153.39697,-1118.004,113.1691,-8.9307604,8.9307604,-1.04537,567.91461,280.07239,287.84222,548.57495,19.339628,445.31509,457.95697,7.7698274,12.641868,0.49315932,0.50684065,0.96594626,0.034053762,0.78412336,0.80638349,337.409,1.1383919,0.16874209,3.5298498,1.6403062,1.4499998,302.90625
mol2794,O=C1OCCOC(=O)c2ccccc2C(=O)OCCOC(=O)c2ccccc21,192,12,0.33333334,0.5,8,3.362447,9.3602324,1976,46,12,44,65.776428,1.4949188,16,0,0,12,46,4,0,0,30,0,14.713216,11.447229,8.4423943,5.6547008,0,384.34,28,0,0,20,0,0,0,0,8,0,0,30,19.93251,13.104083,13.575387,7.6329932,0,0.38983503,5.9068904,140,1.6458937,2.7096031,-2.7096031,0.1087385,0.11407732,0,136.88551,0,0,0,58.833996,0,49.019615,49.019615,0,0,0,54.267685,10.015024,0.65613842,0.45336077,0.17953986,0.34386161,0.54663926,0.16432175,234.92474,162.32195,64.282707,123.11671,195.7195,58.833996,2.7119999,-2.7079999,2.7119999,-2.7079999,0.10877581,0.11410635,0.65613842,0.45336077,0.17953986,0.34386161,0.54663926,0.16432175,234.92474,162.32195,64.282707,123.11671,195.7195,58.833996,0.10877581,0.11410635,22.68,11.4075,6.25,16.478287,8.1824789,4.4422231,4.8154726,52.284687,28.987312,9.7800894,4,0,0,0,16,54.267685,0,0,0,223.53601,68.849022,0,2.0276,0,30.981857,43.99955,83.705032,108.19116,0,0,141.14548,0,0,9.4013996,139.44841,0,0,12.7423,0,141.14548,114.68689,0,105.2,0.81300157,358.04144,472.742,2.9300001,4.542335,-231.7182,-1744.8179,-255.70966,-10.25026,10.25026,-0.62904,90.110756,15.77715,-2.5452633,47.478985,1.1178876,-2.6688254,0.93099928,3.3386238,0.71399409,21.467112,50.024246,4.786922,-232.40013,-1718.1923,-249.2551,-9.9701204,9.9701204,-0.70842999,0.38375357,5209.0962,3.681488,4.2511778,-215.27385,-1714.9252,-249.46851,-10.26516,10.26516,-0.64288002,572.46027,332.35474,240.10551,458.19836,114.26189,901.34607,650.20575,92.249237,251.14035,0.58057261,0.41942739,0.80040205,0.19959795,1.574513,1.1358094,373.0603,1.150288,0.2021044,3.3206587,1.8800336,1.4928361,334.125
mol4058,O=[N+]([O-])c1ccccc1NN=C1C(=O)NC(=O)NC1=O,290,10,0.5,1,5,3.1472359,8.3469038,844,30,6,27,52.291916,1.9367377,7,3,0.10714286,6,28,5,4,0.14285715,17,0,9.7450695,5.309401,5.2256913,2.3273504,0,277.19598,20,0,0,10,0,0,0,5,5,0,0,21,14.698306,6.2925286,9.4860706,3.3164966,0,0.48464775,5.3923173,100,1.8741418,2.3501503,-2.3501503,0.14022478,0.11621556,12.254904,21.089579,6.6995511,25.857038,6.6995511,32.598614,17.440542,12.254904,24.509808,0,13.296394,13.566921,61.338673,0,0.46833256,0.50469881,0.30251873,0.53166741,0.49530119,0.22914872,115.96218,124.9667,74.905594,131.6443,122.63978,56.738708,2.352,-2.3499999,2.352,-2.3499999,0.14030612,0.11617021,0.46833256,0.50469881,0.30251873,0.53166741,0.49530119,0.22914872,115.96218,124.9667,74.905594,131.6443,122.63978,56.738708,0.14030612,0.11617021,16.371881,7.3198571,4.25,11.154132,4.8763199,2.7849228,2.7195556,31.777552,13.762449,6.2824798,4,0,0,3,5,50.121803,0,0,20.786192,67.262009,97.369308,0,-0.27129999,36.0215,43.078117,47.724434,50.935009,0,16.663008,0,70.572739,0,29.375711,6.58355,78.672264,16.663008,86.956512,0,23.401724,70.572739,18.104271,0,145.48,0.93134332,247.60648,297.63031,0.123,5.0185475,-173.83408,-990.21393,-21.127951,-9.7637596,9.7637596,-1.73785,56.813759,16.490517,-9.184473,27.927853,0.009508214,-11.048567,1.2747523,2.4882636,2.4638762,8.6228666,37.112328,4.7052093,-174.27916,-984.38782,-25.698931,-9.8552999,9.8552999,-1.64685,0.97328317,3418.2266,3.5116155,5.0450888,-154.73535,-966.36688,-54.545971,-9.5409698,9.5409698,-1.81133,447.56625,227.62051,219.94576,215.48579,232.08046,535.36346,516.8725,7.6747589,18.490925,0.50857389,0.49142611,0.48146123,0.51853877,1.1961658,1.1548514,247.68759,1.2635715,0.0021259999,3.3524311,1.6342112,0.15457578,219.375
mol161,CC1=CC(c2ccccc21)c1ccccc1,60.5,8,0.5,1,4,2.729423,7.7132759,409,24,12,30,29.903749,0.99679166,14,2,0.0625,12,32,1,2,0.0625,19,0,9.350853,9.350853,5.6873927,5.6873927,0,206.28799,16,0,0,16,0,0,0,0,0,0,0,18,10.957819,10.957819,7.8601732,7.8601732,0,0.58587331,5.1699252,86,1.7113103,0.77148294,-0.77148294,0.08083225,0.089213677,17.061544,42.653858,0,0,0,0,0,27.581837,122.54904,0,0,0,0,0,1,0.71543264,0,0,0.28456739,0,209.84628,150.13087,0,0,59.715405,0,0.77200001,-0.76999998,0.77200001,-0.76999998,0.080310881,0.08961039,1,0.71543264,0,0,0.28456739,0,209.84628,150.13087,0,0,59.715405,0,0.080310881,0.08961039,11.111111,4.704,2.0799999,7.6025982,3.1284554,1.3539428,1.4865243,37.495102,15.304898,6.7685494,0,0,0,0,16,0,0,0,0,198.53609,0,0,4.2354002,0,0,0,0,9.5567245,0,4.4107962,179.61742,0,33.326015,6.8378,0,0,0,13.967521,3.185575,176.43184,0,33.326015,0,0.64111835,209.84628,321.76276,5.0005999,0.20172754,-97.128731,-618.36798,68.069221,-8.76194,8.76194,0.038899999,45.04953,14.74976,0.17837206,30.558092,0.0015745854,0.76853317,-0.96855897,3.7072666,0.033382766,-2.9986029,30.379721,0.22896506,-97.233673,-615.4281,60.572479,-8.7431898,8.7431898,-0.13049001,0.015900467,1752.8588,2.9149861,0.22072834,-91.509102,-607.24292,61.02581,-8.9169798,8.9169798,-0.1008,436.20413,257.50452,178.69963,436.20413,0,198.79349,137.59871,78.804886,61.194771,0.5903303,0.40966973,1,0,0.45573497,0.31544569,247.64499,0.90217519,0.16807011,2.6944389,1.7057773,1.1046218,228.65625
mol304,O=C(OC)C1=Nc2ccccc2C1(C)C,74.5,7,0.42857143,0.75,4,2.5513561,7.5426445,329,25,6,28,41.480671,1.4814526,13,5,0.1724138,6,29,2,5,0.1724138,21,0,9.0731115,7.809401,4.8410606,3.5773504,0,203.241,15,0,0,12,0,0,0,1,2,0,0,16,11.052042,8.6378279,7.0697155,4.5605135,0,0.59002918,5,80,2.1662939,1.1399828,-1.1399828,0.27080914,0.27530065,50.589973,36.557255,6.6995511,0,0,0,14.708499,14.463444,74.260063,0,0,5.6825762,13.566921,2.503756,0.83353233,0.50438631,0.09931539,0.16646767,0.49561369,0.067152269,182.57028,110.47676,21.753254,36.461754,108.55527,14.708499,1.1390001,-1.14,1.1390001,-1.14,0.2712906,0.27543861,0.83353233,0.50438631,0.09931539,0.16646767,0.49561369,0.067152269,182.57028,110.47676,21.753254,36.461754,108.55527,14.708499,0.2712906,0.27543861,11.484375,4.1076388,1.8512397,8.4733639,2.9583471,1.3070148,1.6711434,32.49231,18.405691,5.8301954,2,0,0,0,9,19.249496,0,0,0,159.91785,30.611359,0,2.2233,0,10.502212,34.862103,0,3.185575,52.169399,0,70.572739,0,69.408775,5.8579001,34.862103,16.78553,0,3.185575,2.7567475,70.572739,10.502212,102.0359,38.66,0.71856964,219.03204,282.84106,2.6010001,2.7651989,-111.10174,-646.2323,-21.60631,-9.4317102,9.4317102,-0.61948001,47.859684,17.602398,2.6089787,22.325457,0.015793433,0.39561236,-1.2354863,2.6231878,0.26153964,6.5283318,19.716478,2.7769446,-111.41094,-642.84869,-40.367569,-9.3490896,9.3490896,-0.73063999,0.39653152,1555.3427,2.7663517,2.8332968,-102.82431,-632.77222,-41.955051,-9.64223,9.64223,-0.68088001,416.65161,267.33176,149.31985,362.73798,53.913658,304.49088,170.22464,118.0119,134.26624,0.64161938,0.35838059,0.87060255,0.12939745,0.7308045,0.4085539,232.45082,0.99536455,0.12635912,2.7141001,1.48172,0.964782,204.1875
mol393,S(C)C(SC)=C(C#N)C(=O)NCc1ccccc1,81,10,0.5,1,5,3.1551111,8.0326614,673,24,6,32,54.591316,1.7059786,14,9,0.28125,6,32,2,10,0.3125,23,1,11.898809,8.0938578,7.7197561,3.0142369,0,278.39999,18,0,0,13,0,0,0,2,1,0,2,18,13.380469,9.2591486,8.7230749,4.2996597,0,0.50325835,5.1699252,80,2.3479972,1.3983229,-1.3983229,0.18892871,0.24843436,38.784641,36.018364,22.508045,8.6190128,0,12.949531,0,43.656017,61.274521,39.521236,17.742489,0,13.566921,0.13689101,0.90958154,0.59671438,0.046488635,0.090418458,0.40328562,0.043929823,268.12433,175.89807,13.703812,26.653343,118.87959,12.949531,1.397,-1.397,1.397,-1.397,0.18897638,0.24838941,0.90958154,0.59671438,0.046488635,0.090418458,0.40328562,0.043929823,268.12433,175.89807,13.703812,26.653343,118.87959,12.949531,0.18897638,0.24838941,16.055555,8.9917355,5.2674899,13.881461,7.7032981,4.4822102,5.9407239,41.017101,22.142899,7.9508853,2,0,0,1,14,31.30941,0,0,5.6825762,232.50949,12.949531,0,2.574384,18.01075,5.2587838,23.862217,47.661102,3.185575,66.567924,0,88.215919,0,82.878662,7.8164701,23.862217,31.059357,18.01075,22.972897,0,106.6555,5.2587838,127.82143,52.889999,0.77938408,294.77768,357.20514,2.744,4.3440614,-129.16466,-805.02478,46.751011,-8.7732201,8.7732201,-1.2295001,47.34304,6.3966684,-0.13113649,24.777925,0.029250512,-4.5228286,-0.43162456,2.6434987,0.44021359,13.927322,24.909061,3.9852536,-132.39061,-806.39825,30.48723,-9.7938499,9.7938499,-1.23785,0.54473799,3364.1094,3.4761655,4.2288599,-119.0118,-781.55731,48.819092,-9.2209301,9.2209301,-1.4766999,504.37344,236.14058,268.23288,464.37991,39.99353,329.8884,374.72134,32.092297,44.832939,0.46818596,0.53181404,0.92070651,0.079293489,0.65405583,0.74294418,308.10281,1.0592474,0.056413066,3.4215484,1.6434256,0.81266683,262.82812
mol1853,S=C1NC(C)=C(C(=O)OCC(C)C)C(N1)c1ccccc1,153,10,0.5,1,5,3.0939255,8.5153532,910,31,6,41,65.221069,1.5907578,20,8,0.19047619,6,42,3,8,0.19047619,33,0,13.2898,10.248559,7.3989539,5.0509825,0,304.414,21,0,0,16,0,0,0,2,2,0,1,22,15.405413,11.284093,9.9860706,6.2901292,0,0.46827638,5.4594316,104,2.0484829,1.6066902,-1.6066902,0.18226653,0.1937732,62.520035,54.428883,48.622536,0,0,14.708499,0,20.956217,98.769875,0,0,0,13.840703,2.503756,0.90184003,0.43012592,0.051665664,0.098159976,0.56987411,0.046494313,285.29755,136.07056,16.34446,31.052958,180.27995,14.708499,1.607,-1.607,1.607,-1.607,0.18232732,0.19352831,0.90184003,0.43012592,0.051665664,0.098159976,0.56987411,0.046494313,285.29755,136.07056,16.34446,31.052958,180.27995,14.708499,0.18232732,0.19352831,17.355371,8.0222225,4.7333822,14.641144,6.7064781,3.9295554,4.6757383,48.19986,27.198139,8.7071657,2,0,0,2,13,44.951431,0,0,11.365152,202.65146,37.07843,0,2.5460999,36.0215,8.0299854,34.862103,20.926258,7.5963712,5.9423227,0,88.215919,3.9819686,145.17007,8.6661396,34.862103,0,40.432297,13.109866,0,88.215919,28.956244,145.17007,82.449997,0.73827422,316.35049,412.33188,3.2179999,4.6142945,-154.93596,-1115.7717,-36.70776,-8.8454304,8.8454304,-0.59033,44.265057,6.1150293,-0.41949639,33.868313,0.12358116,-0.41405955,0.19793168,3.062799,0.65793395,0.89739877,34.287811,4.1731949,-156.8037,-1106.6473,-31.678209,-8.9862204,8.9862204,-0.52952999,0.20084752,3690.7043,3.4819484,5.3415995,-143.16887,-1093.9418,-33.502419,-8.8872404,8.8872404,-1.07393,545.013,401.93216,143.08084,517.07373,27.939287,645.90497,229.93092,258.85132,415.97406,0.73747259,0.26252741,0.94873649,0.051263526,1.1851184,0.42188153,344.70676,1.0049776,0.15823889,2.8565135,2.2063818,1.1362997,302.90625
mol2458,O=[N+]([O-])c1cccc(N2C(=O)C3N(N=C(C(=O)c4ccc(C)cc4)C3C2=O)c2ccccc2)c1,176,14,0.5,1,7,3.5295782,9.9222355,3211,61,18,52,85.658173,1.6472725,18,6,0.10714286,18,56,5,6,0.10714286,33,0,17.990351,14.160254,10.530137,7.7527766,0,454.44199,34,0,0,25,0,0,0,4,5,0,0,38,23.982399,16.543242,16.363081,10.659833,0,0.34983629,6.2479277,188,1.3916579,2.6042397,-2.6042397,0.10486654,0.10955336,50.479443,70.442986,9.8455114,0,21.408051,19.649082,0,55.51239,100.24777,0,9.4210396,0,74.631813,0,0.71895474,0.58258218,0.18130444,0.28104529,0.41741782,0.099740848,295.94916,239.813,74.631813,115.68894,171.82507,41.057133,2.6059999,-2.602,2.6059999,-2.602,0.10475825,0.10953113,0.71895474,0.58258218,0.18130444,0.28104529,0.41741782,0.099740848,295.94916,239.813,74.631813,115.68894,171.82507,41.057133,0.10475825,0.10953113,25.641273,10.77551,4.96,17.687666,7.3425336,3.3507371,3.819773,64.412277,27.767727,12.234809,4,0,0,0,19,50.121803,0,0,0,252.27208,95.086838,0,3.5203199,6.1261058,26.047543,51.706402,50.935009,34.644161,16.663008,0,229.36139,0,41.596256,12.47329,78.672264,16.663008,61.471909,10.353119,8.2702427,229.36139,18.961926,33.326015,115.87,0.79182953,411.63809,573.91394,3.398,7.3524852,-254.51736,-2042.5549,110.13358,-9.0258503,9.0258503,-1.1159101,141.85135,59.957874,-7.3793783,60.41531,0.75986737,-6.8595643,-0.31806701,7.451705,0.70225847,13.584662,67.794685,6.5960073,-255.06558,-2019.127,67.10495,-9.28479,9.28479,-1.0842201,1.1902703,10127.873,4.7208467,6.8410478,-231.98195,-2000.2856,46.82962,-9.0323,9.0323,-1.20977,713.78699,364.98505,348.80194,546.3042,167.48277,951.15106,907.58264,16.183113,43.568398,0.51133609,0.48866391,0.7653603,0.2346397,1.3325418,1.2715034,440.16684,1.1116571,0.064108863,4.0421,2.9404554,1.0234487,408.79688
mol652,O=C1OC(=O)C(C1)C1C=CC(C)C21CC2,97.5,7,0.42857143,0.75,4,2.5551383,7.5358338,331,23,0,29,39.804043,1.3725532,14,2,0.064516127,0,31,3,2,0.064516127,28,0,8.7328167,7.5080719,5.5621142,4.7456174,1,206.241,15,0,0,12,0,0,0,0,3,0,0,17,10.629392,7.9222851,7.1326642,5.1614671,0,0.61261392,5.0874629,88,1.7833924,1.1302967,-1.1302967,0.24195378,0.23399208,59.885944,8.5307722,0,0,0,29.416998,0,17.402626,43.257484,0,0,2.503756,27.133842,0,0.68609923,0.47997144,0.15753667,0.31390077,0.52002859,0.15636408,129.07683,90.297707,29.637598,59.054596,97.833717,29.416998,1.13,-1.1289999,1.13,-1.1289999,0.24159291,0.23383525,0.68609923,0.47997144,0.15753667,0.31390077,0.52002859,0.15636408,129.07683,90.297707,29.637598,59.054596,97.833717,29.416998,0.24159291,0.23383525,10.173011,3.2455418,1.26,8.4477739,2.6564717,1.019168,1.4960849,32.861103,19.136898,5.4659657,2,0,0,0,10,27.133842,0,0,0,115.07654,31.920755,0,1.6784,0,15.490929,58.724319,0,13.232388,0,0,35.286369,56.605217,33.326015,5.2666998,58.724319,0,13.232388,0,0,91.891586,15.490929,33.326015,43.369999,0.75691628,188.13142,272.47531,0.991,5.5360365,-116.61747,-686.89191,-76.750397,-10.08597,10.08597,0.20924,24.886961,14.232569,-3.5286918,6.2441378,0.068394899,-5.3636718,-2.5897164,4.065712,0.12978476,2.865864,9.7728291,5.095469,-117.00078,-677.35815,-80.82766,-10.16358,10.16358,0.099869996,0.86334032,1514.0708,2.7094777,5.1710157,-109.19623,-674.1355,-92.609451,-10.2298,10.2298,0.23153999,391.70303,231.58571,160.11732,275.9964,115.70663,261.69183,180.77246,71.468369,80.91938,0.59122777,0.40877226,0.70460624,0.29539374,0.66808736,0.46150386,226.45885,1.0445888,0.22246097,2.1724856,1.4980398,1.0246695,197.4375
mol593,O=C1N(C)C(OC(=O)c2ccccc2)c2ccccc21,93.199997,10,0.5,1,5,3.0747643,8.3540039,796,32,12,33,49.604401,1.5031637,13,4,0.11428571,12,35,2,4,0.11428571,21,0,10.945461,9.2735023,6.303803,4.5267091,0,267.284,20,0,0,16,0,0,0,1,3,0,0,22,14.112519,10.828063,9.6815405,6.4663267,0,0.49991596,5.4594316,106,1.634185,1.6267833,-1.6267833,0.18190907,0.19144039,42.660465,42.653858,0,9.3959408,0,27.65803,0,36.764713,73.529427,0,0,0,29.637598,0,0.78156453,0.53347969,0.11299121,0.21843547,0.46652034,0.10544425,205.00439,139.93173,29.637598,57.295628,122.36829,27.65803,1.6289999,-1.626,1.6289999,-1.626,0.18170656,0.19126691,0.78156453,0.53347969,0.11299121,0.21843547,0.46652034,0.10544425,205.00439,139.93173,29.637598,57.295628,122.36829,27.65803,0.18170656,0.19126691,14.917356,6.405827,2.9789076,10.452825,4.3967223,2.0137584,2.2979085,40.334309,20.023691,7.5692158,2,0,0,0,14,27.133842,0,0,0,195.75107,30.161787,0,2.7233,0,16.128561,10.999887,0,57.281158,32.897186,0,158.78867,6.0398216,0,7.3245001,58.724319,3.1243138,0,15.596547,0,158.78867,13.004248,32.897186,46.610001,0.74538243,262.30002,358.5864,2.9749999,4.5477939,-147.1795,-936.1095,-35.751671,-9.7483597,9.7483597,-0.55821002,54.711063,17.328619,-1.3606881,34.569622,0.010828557,-1.8916138,0.044061013,2.8401854,0.32622427,-0.082252137,35.930309,4.4608135,-147.52161,-929.23633,-55.094601,-9.83776,9.83776,-0.60802001,0.54909277,3150.7051,3.4333446,4.2475219,-136.08844,-916.59125,-55.904701,-9.3745499,9.3745499,-0.64054,492.25986,284.94299,207.31686,424.02969,68.230156,464.17212,337.09723,77.626122,127.07491,0.57884669,0.42115331,0.86139405,0.13860598,0.94294125,0.68479526,284.94522,1.0352321,0.11221046,3.229461,1.7797948,1.0817994,258.1875
mol3747,O=[N+]([O-])c1cccc(c1)C=Cc1cc(C=Cc2ccccc2N)c([N+](=O)[O-])cc1[N+](=O)[O-],250,15,0.46666667,0.875,8,3.697691,9.7245989,3112,50,18,48,82.46093,1.717936,16,8,0.16,18,50,5,10,0.2,27,0,16.451385,12.082904,9.1797256,7.1247854,0,432.392,32,0,0,22,0,0,0,4,6,0,0,34,23.250347,14.518297,15.256927,10.215476,0,0.35236704,6.0874629,162,1.6026181,2.4401557,-2.4401557,0.11665948,0.12367331,31.209358,88.471489,17.238026,0,0,20.098654,0,53.436695,85.784325,0,0,0,101.79314,6.6511192,0.6823613,0.6119985,0.26797348,0.3176387,0.38800147,0.049665201,276.13989,247.66528,108.44427,128.54292,157.01753,20.098654,2.4419999,-2.438,2.4419999,-2.438,0.11670762,0.12387203,0.6823613,0.6119985,0.26797348,0.3176387,0.38800147,0.049665201,276.13989,247.66528,108.44427,128.54292,157.01753,20.098654,0.11670762,0.12387203,26.602076,12.63015,7.4978456,17.891092,8.37607,4.9233642,4.6830325,58.600689,20.599312,11.384728,0,0,0,1,21,0,0,0,17.742489,242.23718,128.59135,0,5.3341999,32.897186,21.256849,0,152.80502,12.7423,0,0,176.43184,70.572739,11.02699,12.15576,21.256849,0,152.80502,12.7423,11.02699,209.32903,70.572739,0,163.48,0.81413126,404.6828,531.10846,6.3520002,8.0721607,-250.44273,-1829.9602,125.25736,-8.63659,8.63659,-1.80968,118.45817,14.057906,-8.4391842,58.353237,0.056588404,-15.001869,2.0550613,5.7720981,1.8929749,38.163277,66.792419,9.1823368,-250.92735,-1806.4592,155.13313,-9.0485497,9.0485497,-1.8382,2.0586584,11846.131,5.2341895,8.3700619,-227.79936,-1794.7887,88.152634,-8.67694,8.67694,-1.90351,693.72998,346.25476,347.47525,461.0773,232.65271,845.55414,847.14465,1.2204813,1.5905143,0.49912035,0.50087965,0.66463506,0.33536491,1.2188519,1.2211446,426.57379,1.1362851,0.027869746,4.8176808,2.1402144,0.80427492,380.53125
mol539,ClC(SC)=N[S+2]([O-])([O-])c1ccc(C)cc1,90.5,9,0.44444445,0.80000001,5,2.8622742,7.5042858,378,20,6,25,50.347797,2.013912,10,5,0.2,6,25,1,6,0.23999999,18,0,10.656494,5.809401,7.1091332,2.3213673,0,263.76901,15,0,0,9,1,0,0,1,2,0,2,15,11.474691,6.5604777,6.9535255,3.2103434,0,0.56650949,4.9068904,72,2.4748309,1.0186231,-1.0186231,0.28296039,0.22512914,50.102123,27.167152,10.986819,0,0,4.1846013,0,66.189766,29.581947,19.760618,8.0752068,32.016521,0,0,0.85406584,0.62735254,0.12906519,0.14593416,0.37264743,0.016868988,211.86363,155.62405,32.016521,36.201126,92.440697,4.1846013,1.018,-1.017,1.018,-1.017,0.28290766,0.22517207,0.85406584,0.62735254,0.12906519,0.14593416,0.37264743,0.016868988,211.86363,155.62405,32.016521,36.201126,92.440697,4.1846013,0.28290766,0.22517207,13.066667,5.3650794,3.8109641,14.122987,5.8323126,4.1622787,5.4913116,33.191929,21.42807,6.5553656,3,0,0,0,10,40.091728,0,0,0,179.76265,21.092428,0,2.4135201,0,49.608627,6.6407428,0,3.185575,48.421684,0,70.572739,0,104.6942,6.51688,48.171688,15.179776,1.5507339,3.185575,0,70.572739,1.4369382,143.02612,46.5,0.9139604,248.06476,288.60004,3.8,6.7576241,-125.73105,-669.05524,-34.362259,-9.8159504,9.8159504,-0.91500998,20.899141,4.7860312,-2.529902,19.33197,0.018365189,-6.870554,-0.024154153,1.551121,0.71051776,-4.7641926,21.861872,7.4927316,-127.90347,-665.45691,88.800201,-10.26731,10.26731,-1.7408201,1.780998,2585.1226,3.1306081,5.9517193,-115.27152,-642.83881,-38.283691,-9.59624,9.59624,-0.91658002,453.84543,216.31607,237.52936,398.19,55.655426,220.20976,241.56735,21.213284,21.357594,0.47662941,0.52337062,0.87736923,0.1226308,0.48520872,0.53226793,258.45505,1.2211528,0.14034581,2.9733334,1.4424739,1.1138927,216
mol2255,OC1CCC2C3CCC4(C)CC(O)(CCC4(C)C3CCC21C)CC,168.5,11,0.45454547,0.83333331,6,3.0910149,8.8946819,1152,54,0,62,69.631432,1.1230875,38,7,0.10769231,0,65,0,7,0.10769231,65,0,16.274897,15.380469,10.579472,10.097666,0,334.54401,24,0,0,22,0,0,0,0,2,0,0,27,17.380468,15.380469,11.175016,10.097666,0,0.44886449,5.7548876,146,1.649307,1.5390244,-1.5390244,0.13655318,0.25421214,149.28851,9.1703148,0,0,20.648346,0,0,87.01313,74.990707,0,0,0,0,15.535081,0.89854527,0.49780139,0.043558814,0.10145471,0.50219858,0.057895895,320.46268,177.53893,15.535081,36.183426,179.10718,20.648346,1.543,-1.539,1.543,-1.539,0.1360985,0.25406107,0.89854527,0.49780139,0.043558814,0.10145471,0.50219858,0.057895895,320.46268,177.53893,15.535081,36.183426,179.10718,20.648346,0.1360985,0.25406107,17.415638,5.2608695,2.198097,17.415638,5.2608695,2.198097,3.8175583,65.662132,41.541866,9.6983042,2,0,0,2,22,0,0,0,0,290.80289,0,27.133842,4.9211998,50.770454,0,6.4686494,0,13.232388,0,0,0,188.68405,133.30406,9.75916,0,50.770454,13.232388,6.4686494,0,188.68405,0,133.30406,40.459999,0.65238929,356.64609,512.7981,5.6539998,2.765651,-172.73894,-1572.6913,-143.11658,-9.5216198,9.5216198,1.13297,530.10217,296.36664,-1.2100053,129.40068,0.061903145,-0.48344231,2.9453561,65.482918,0.072408155,36.154182,130.54878,2.4152918,-173.30476,-1592.6445,-65.029091,-10.86303,10.86303,2.8168199,0.61400783,4328.269,3.5969176,2.7427404,-164.02226,-1559.1056,-135.51326,-9.7490902,9.7490902,0.87949997,553.81238,433.64752,120.16488,484.16455,69.647835,669.1181,184.93375,313.48264,484.18439,0.7830224,0.21697758,0.87423933,0.1257607,1.2082036,0.3339285,372.81802,0.91358662,0.13747457,3.1600227,1.9158173,1.1716595,366.1875
mol717,N(Nc1ccccc1)=C(Cc1ccccc1)c1cccc2ccccc21,101.2,11,0.45454547,0.83333331,6,3.2904835,9.1409168,1669,38,22,46,55.60619,1.2088301,20,5,0.10204082,23,49,1,6,0.12244898,25,0,14.469275,13.522061,8.7970552,8.0998411,0,336.43799,26,0,0,24,0,0,0,2,0,0,0,29,17.606237,16.192024,12.898979,11.582483,0,0.42228913,5.8579812,134,1.3978647,1.4132864,-1.4132864,0.10956387,0.14113595,26.140177,79.211113,0,8.6190128,0,0,0,31.135427,183.82356,0,13.296394,0,0,0,1,0.66697323,0,0,0.33302674,0,342.22568,228.25539,0,0,113.9703,0,1.414,-1.411,1.414,-1.411,0.1096181,0.14103472,1,0.66697323,0,0,0.33302674,0,342.22568,228.25539,0,0,113.9703,0,0.1096181,0.14103472,19.322235,9.9722996,5.2992001,12.954044,6.5687218,3.4466493,3.2727504,57.77586,22.524139,10.817345,1,0,0,1,22,9.4210396,0,0,9.4210396,293.38705,13.399102,0,5.8986702,0,20.644976,0,0,6.37115,35.531414,0,305.08005,0,2.7567475,11.06957,0,16.663008,0,6.37115,25.790905,318.80255,2.7567475,0,24.389999,0.6667152,342.22568,504.62024,6.8270001,2.1035519,-163.01363,-1283.0638,137.57512,-8.4266796,8.4266796,-0.33605,95.444405,10.147618,1.073543,61.917522,0.048908636,-1.966439,0.30820322,6.6200728,0.90978861,16.402079,60.843979,1.369073,-163.15698,-1274.9823,129.35533,-8.6470804,8.6470804,-0.50524998,0.25360566,5252.2598,3.9511235,2.3549855,-150.61911,-1259.2788,130.97519,-8.63797,8.63797,-0.47617999,618.29205,339.39542,278.89664,618.29205,0,479.90512,393.52313,60.498783,86.381966,0.54892409,0.45107588,1,0,0.77617872,0.63646805,384.37503,0.93601251,0.18447684,3.3197153,2.3955257,1.4258431,359.4375
mol711,O=C(OC)c1c(OC)ccc(OC)c1C(=O)OC,101,7,0.42857143,0.75,4,2.6483295,8.1037426,553,30,6,32,48.167706,1.5052408,14,10,0.3125,6,32,2,10,0.3125,24,0,10.60419,8.1547003,5.0184216,2.1606836,0,254.23799,18,0,0,12,0,0,0,0,6,0,0,18,13.706742,8.878315,8.5992842,2.9831634,0,0.50325835,5.1699252,84,2.9831593,1.8986961,-1.8986961,0.15637538,0.18281488,99.990631,81.049522,0,0,0,29.416998,0,24.509808,0,0,0,0,27.133842,10.015024,0.7553767,0.22658981,0.13651858,0.24462327,0.7734102,0.1081047,205.54996,61.658672,37.148865,66.565865,210.45715,29.416998,1.9,-1.898,1.9,-1.898,0.15631579,0.18282403,0.7553767,0.22658981,0.13651858,0.24462327,0.7734102,0.1081047,205.54996,61.658672,37.148865,66.565865,210.45715,29.416998,0.15631579,0.18282403,16.055555,7.5555553,3.5261707,12.515496,5.7963324,2.6732771,4.030221,35.267101,24.884897,6.3932357,2,0,0,0,8,27.133842,0,0,0,178.66779,56.34906,0,1.277,21.999775,15.490929,21.999775,0,54.095581,141.53548,0,35.286369,0,10.486856,6.2224998,69.724205,21.999775,0,16.858006,0,35.286369,15.490929,141.53548,71.059998,0.79338247,272.11581,320.44821,1.694,5.3604798,-158.31729,-951.68549,-205.35034,-9.0834599,9.0834599,-0.54846001,70.609955,17.663511,-0.97626692,34.800381,0.090277515,-4.9068537,1.2257366,1.9836136,0.22205351,14.846438,35.776646,5.0819206,-158.93535,-944.06036,-211.8774,-8.9878702,8.9878702,-0.68132001,0.78994995,2166.7698,2.9193499,5.0305519,-147.38637,-936.47968,-205.91026,-9.1615,9.1615,-0.54844999,475.78122,381.19681,94.584404,404.39633,71.384865,724.27393,179.52121,286.6124,544.75269,0.80120188,0.19879812,0.84996283,0.15003717,1.5222836,0.37731883,273.65488,1.0877945,0.067958347,2.55739,2.448699,0.66668147,233.71875
mol1661,O=C1N2N(C(=O)N1c1ccccc1)C1C3OC2C1c1ccccc13,145.5,11,0.45454547,0.83333331,6,3.1585157,8.8838205,1187,45,12,37,60.075634,1.6236658,13,1,0.023809524,12,42,2,1,0.023809524,28,0,12.571939,10.005553,8.0294685,5.3153839,1,319.32001,24,0,0,18,0,0,0,3,3,0,0,29,15.999271,11.560114,11.770857,7.1329932,0,0.47119308,5.8579812,150,1.3146472,2.0046816,-2.0046816,0.17695311,0.17180631,4.2653861,61.030144,4.9049287,9.3959408,0,0,34.881084,28.926888,85.784325,0,0,27.133842,0,2.503756,0.75072592,0.55770534,0.11450768,0.24927406,0.44229463,0.13476638,194.30762,144.34882,29.637598,64.518684,114.47749,34.881084,2.007,-2.0039999,2.007,-2.0039999,0.17688091,0.17165668,0.75072592,0.55770534,0.11450768,0.24927406,0.44229463,0.13476638,194.30762,144.34882,29.637598,64.518684,114.47749,34.881084,0.17688091,0.17165668,15.096313,5.2608695,1.8069333,10.482615,3.5899253,1.2175972,1.5679919,46.05431,22.663691,8.4479408,3,0,0,0,15,29.637598,0,0,0,177.00967,41.580635,0,2.9381001,3.1243138,15.663496,21.021679,0,6.37115,0,4.4107962,158.78867,6.4686494,50.481178,8.4087,58.724319,6.0035834,3.1243138,27.272387,2.7567475,158.78867,9.6599121,0,53.09,0.7968055,258.82629,400.75024,2.3039999,3.6094012,-176.03818,-1248.9067,92.685997,-9.2144203,9.2144203,-0.3003,114.74192,74.436852,-1.8600761,40.874744,0.069220297,-3.4204907,-0.24848074,6.501987,0.23131402,-6.8924017,42.734821,3.5798454,-176.45781,-1236.2469,24.888359,-9.2133904,9.2133904,-0.37371001,0.53902292,4748.3555,3.8561912,3.7488101,-160.32195,-1210.7041,24.09413,-9.0757999,9.0757999,-0.31274,527.80786,298.32693,229.48091,434.59464,93.213226,598.74219,459.87973,68.846031,138.86243,0.56521887,0.43478116,0.82339555,0.17660446,1.1343942,0.87130141,303.07651,1.1399196,0.045591436,4.1412568,1.2560812,0.88424736,280.125
mol1303,OCCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC21C,130,13,0.46153846,0.85714287,7,3.3072886,8.9920301,1398,50,0,67,69.911545,1.0434558,42,8,0.11428571,0,70,0,8,0.11428571,70,0,17.103703,16.65649,11.613123,11.296896,0,346.599,25,0,0,24,0,0,0,0,1,0,0,28,17.65649,16.65649,12.004003,11.296896,0,0.43513325,5.8073549,142,1.5314236,1.407433,-1.407433,0.14877811,0.28065732,181.30135,8.5307722,0,0,10.324173,0,0,87.01313,73.64566,0,0,0,0,7.7675405,0.95091546,0.45695677,0.021074081,0.049084552,0.5430432,0.028010471,350.49091,168.42633,7.7675405,18.091713,200.1563,10.324173,1.415,-1.405,1.415,-1.405,0.14770319,0.28113878,0.95091546,0.45695677,0.021074081,0.049084552,0.5430432,0.028010471,350.49091,168.42633,7.7675405,18.091713,200.1563,10.324173,0.14770319,0.28113878,18.367348,6.8664141,2.8359375,18.367348,6.8664141,2.8359375,5.0447125,71.047302,45.914696,10.519577,1,0,0,1,24,0,0,0,0,313.237,0,13.566921,6.4439998,25.385227,0,0,20.926258,26.464777,0,0,0,226.42087,99.978043,10.53178,0,25.385227,26.464777,0,0,226.42087,20.926258,99.978043,20.23,0.62660921,368.58261,553.13422,7.099,1.6533654,-172.39471,-1678.4291,-125.62534,-10.22801,10.22801,3.3123701,101.29349,19.19747,0.040407926,52.442558,0,-1.3020201,0.41430548,12.849488,0.031241622,16.389664,52.402149,1.466561,-172.93207,-1646.5012,-61.07391,-11.09039,11.09039,2.82073,0.34269899,4818.5908,3.728605,1.483876,-164.27567,-1659.2732,-116.07805,-10.46255,10.46255,3.0362101,601.95905,480.57941,121.37963,551.56329,50.395744,680.0199,170.53838,359.1998,509.48151,0.79835898,0.20164101,0.91628045,0.083719559,1.129678,0.28330562,412.15881,0.87215286,0.23105997,3.0562587,2.1283879,1.4691037,397.40625
mol1414,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(OCC)cc1,135,17,0.47058824,0.8888889,9,3.762023,10.129399,4168,83,6,47,86.872658,1.8483545,10,13,0.27659574,6,47,1,13,0.27659574,40,0,17.2584,9.5165081,8.9380951,4.5284739,0,583.23798,37,0,0,17,0,17,0,1,2,0,0,37,29.681799,10.267585,16.18087,5.3787751,0,0.30337483,6.2094536,202,3.3412054,4.2719069,-4.2719069,0.10775905,0.080751441,19.495708,49.002129,0,8.6190128,0,0,37.627407,67.767296,0,0,202.44681,0,13.566921,2.6406472,0.86580372,0.71397305,0.040401157,0.13419628,0.28602692,0.093795121,347.33096,286.42166,16.207567,53.834976,114.74426,37.627407,4.2690001,-4.2740002,4.2690001,-4.2740002,0.10775357,0.080720633,0.86580372,0.71397305,0.040401157,0.13419628,0.28602692,0.093795121,347.33096,286.42166,16.207567,53.834976,114.74426,37.627407,0.10775357,0.080720633,35.027027,10.766602,5.6268253,29.348267,8.9746084,4.6728806,7.1186275,48.760929,34.917068,8.4817657,1,0,0,1,31,13.566921,0,0,5.6825762,341.82559,30.611359,0,7.0331998,10.999887,43.797562,23.862217,20.926258,0,0,0,70.572739,0,295.6481,8.6924696,23.862217,265.32181,20.528027,5.2434282,20.767498,70.572739,26.185041,33.326015,38.330002,1.2172692,401.16592,479.13641,9.2561998,3.3328757,-494.78052,-3552.4866,-830.05707,-8.8754196,8.8754196,-1.30462,62.810143,15.932406,4.6584978,35.604416,0.0047431616,6.7277656,1.1130215,3.1732523,1.22693,6.9823017,30.945919,3.8411884,-490.70175,-3470.1274,-779.60992,-8.9680099,8.9680099,-1.93769,0.16517904,11296.996,4.4010735,3.2982619,-451.25842,-3426.8801,-876.08813,-8.9570904,8.9570904,-1.86844,638.73468,186.8049,451.92978,602.02386,36.710835,797.47009,1931.5479,265.12488,1134.0778,0.29246086,0.70753914,0.94252568,0.057474311,1.2485155,3.0240223,407.28058,1.6245476,0.051092114,4.564106,1.749348,1.0316507,359.01562
mol630,[O-][nH0+]1o[nH0]c2cc(C)ccc12,96,6,0.5,1,3,2.2438273,6.6153874,141,14,9,17,30.325609,1.7838594,6,1,0.055555556,10,18,0,1,0.055555556,8,0,5.9429746,4.2320509,3.23297,2.2380338,0,150.13699,11,0,0,7,0,0,0,2,2,0,0,12,7.8449349,4.8533711,5.2708569,3.0436769,0,0.71860999,4.5849624,58,2.0396166,0.78769308,-0.78769308,0.31450388,0.36323988,23.681419,12.796158,0,0,13.399102,0,0,45.466026,16.282938,0,0,0,26.266487,0,0.71234334,0.63829207,0.19048576,0.28765666,0.36170796,0.097170897,98.22654,88.01545,26.266487,39.665588,49.876678,13.399102,0.78899997,-0.787,0.78899997,-0.787,0.31432194,0.36340535,0.71234334,0.63829207,0.19048576,0.28765666,0.36170796,0.097170897,98.22654,88.01545,26.266487,39.665588,49.876678,13.399102,0.31432194,0.36340535,7.6388888,2.8027682,1.322314,5.1155586,1.7915505,0.81024778,0.83316195,20.124758,8.773242,3.9397583,2,0,0,0,5,27.850786,0,0,0,79.042473,26.7281,0,0.76962,6.8576536,19.596598,0,26.836138,3.185575,9.9608955,0,57.217827,0,33.326015,3.7706001,16.81855,19.596598,26.836138,3.185575,4.2882738,52.929554,0,33.326015,51.490002,0.82898486,137.89214,181.10945,1.627,4.8429818,-87.884941,-399.56387,111.10568,-9.0110903,9.0110903,-1.49868,24.916267,10.584194,-1.8696806,12.570791,4.9357837e-05,-8.91185,-0.81098229,2.6629236,0.074743532,-0.090708099,14.440472,4.2997622,-88.15332,-399.53198,76.943176,-9.0529404,9.0529404,-1.63527,1.6511565,785.85181,2.2878444,4.2898989,-79.261192,-384.38165,81.737473,-9.0158997,9.0158997,-1.5506999,312.55664,162.98564,149.57098,225.39851,87.158112,128.59567,117.71237,13.414648,10.8833,0.52145952,0.47854045,0.72114456,0.27885544,0.41143158,0.37661132,156.48967,1.1156121,0.019462081,2.1944511,1.3229231,0.30614033,134.57812
mol3388,O=[N+]([O-])C=1NN(C)C2=NC=CC(=O)C2=1,223,6,0.5,1,3,2.380512,7.3521595,268,22,0,20,38.522415,1.9261208,6,2,0.095238097,0,21,5,2,0.095238097,16,0,7.221086,4.1547008,3.7911208,1.3720084,1,194.14999,14,0,0,7,0,0,0,4,3,0,0,15,10.292529,4.7236147,6.6090608,1.9082483,0,0.61744827,4.9068904,74,2.1777654,1.5501461,-1.5501461,0.21556148,0.23119502,65.035667,8.5307722,0,21.857622,0,0,19.809576,4.0280342,3.8753545,0,0,5.6825762,13.566921,33.931049,0.58603036,0.3464427,0.30161795,0.41396964,0.6535573,0.11235169,103.32745,61.083935,53.180546,72.99012,115.23363,19.809576,1.552,-1.55,1.552,-1.55,0.21520619,0.23096775,0.58603036,0.3464427,0.30161795,0.41396964,0.6535573,0.11235169,103.32745,61.083935,53.180546,72.99012,115.23363,19.809576,0.21520619,0.23096775,10.515555,3.8677685,1.76,6.8016357,2.4075372,1.06352,1.1696565,23.126759,11.413242,4.4176874,2,0,0,1,5,19.249496,0,0,9.4210396,76.244034,64.770691,0,-0.58039999,17.888229,18.10294,23.862217,50.935009,0,55.196213,0,34.85754,0,0,4.6501098,30.947832,19.787321,68.823235,5.513495,0,34.85754,8.0155315,32.897186,90.519997,0.91058117,176.31757,213.21548,-0.84600002,5.7139564,-119.71309,-600.85321,95.461777,-9.2719603,9.2719603,-2.0476899,55.380909,42.73991,-5.7046251,8.3103409,0.20168272,-29.237452,-3.112102,2.3158929,0.85322881,4.9251828,14.014966,4.9719653,-120.06233,-598.93671,66.399544,-9.5455503,9.5455503,-1.97067,2.3537595,1195.8104,2.4817753,5.7060885,-106.08591,-578.24286,43.878651,-9.1841297,9.1841297,-2.0518601,354.77005,229.95186,124.81818,209.35397,145.41608,356.88528,193.46817,105.13368,163.41711,0.6481716,0.3518284,0.59011173,0.40988827,1.0059624,0.54533404,187.40996,1.2239559,0.027565321,2.084228,1.8511649,0.34604037,158.625
mol1042,BrC(=Cc1ccccc1)CC1(C(=O)C2(C)CCC1C2(C)C)C1(CC(Br)=Cc2ccccc2)C(=O)C2(C)CCC1C2(C)C,118,15,0.46666667,0.875,8,3.490531,10.562604,4991,91,12,86,109.02253,1.2677039,44,13,0.14285715,12,91,4,15,0.16483517,75,0,29.069963,24.325544,17.190794,14.818585,0,692.57599,42,0,2,38,0,0,0,0,2,0,0,47,30.346724,26.346724,19.681995,17.372595,0,0.3002032,6.5545888,250,1.4601433,2.0434299,-2.0434299,0.072108306,0.14493634,136.49236,51.184631,16.917038,0,0,0,0,85.639183,322.28479,0,0,0,27.133842,0,0.95758027,0.68014783,0.042419702,0.042419702,0.31985214,0,612.51801,435.05783,27.133842,27.133842,204.59402,0,2.0480001,-2.046,2.0480001,-2.046,0.071777344,0.14467253,0.95758027,0.68014783,0.042419702,0.042419702,0.31985214,0,612.51801,435.05783,27.133842,27.133842,204.59402,0,0.071777344,0.14467253,31.961069,10.78238,4.2620039,29.429802,9.9078484,3.9106772,6.9425244,103.92289,52.597107,17.813122,2,0,0,0,38,27.133842,0,0,0,561.59186,16.917038,0,10.6618,0,11.375222,47.724434,0,15.192742,6.110209,0,176.43184,148.4968,291.86429,18.003,47.724434,0,8.8215923,12.481359,0,289.64227,46.661591,291.86429,34.139999,0.79428637,639.65186,871.94745,9.7040005,4.215651,-295.33374,-3321.3196,200.1189,-8.5726995,8.5726995,-0.065739997,842.54077,559.34467,-0.31059653,165.2043,1.1639197,-2.4762659,3.723135,75.063179,0.53357375,40.272923,165.06863,4.4052882,-295.26532,-3194.6707,264.97681,-7.1737399,7.1737399,-2.5697801,0.90805995,13732.513,4.4528832,3.6502681,-280.51709,-3304.6223,127.39892,-8.82794,8.82794,-0.68555999,819.53302,457.20648,362.32651,808.22058,11.3124,936.35889,741.32001,94.879982,195.03886,0.5578866,0.44211337,0.98619652,0.013803471,1.1425518,0.90456396,610.55963,1.1152593,0.28513342,3.637078,2.533869,1.9421227,621
mol2185,O=C1N(C(=O)C2C(=NOC12)C(=O)c1ccccc1)c1ccc(OC)cc1,165.5,14,0.5,1,7,3.4443214,9.1031218,1651,45,12,40,65.253891,1.6313473,14,5,0.11627907,12,43,4,5,0.11627907,27,0,13.786522,10.850853,7.9688582,5.4314094,0,350.32999,26,0,0,19,0,0,0,2,5,0,0,29,18.258783,12.560114,12.613392,7.4494896,0,0.42228913,5.8579812,142,1.4423802,2.2056506,-2.2056506,0.12106941,0.15773611,31.471582,70.608086,6.6995511,4.9049287,21.408051,12.949531,0,49.019615,61.274521,10.885262,0,5.9023595,40.700764,2.503756,0.73780358,0.53493965,0.15426503,0.26219639,0.46506035,0.10793138,234.86356,170.28627,49.106876,83.464462,148.04173,34.357582,2.2060001,-2.2049999,2.2060001,-2.2049999,0.12103354,0.15782313,0.73780358,0.53493965,0.15426503,0.26219639,0.46506035,0.10793138,234.86356,170.28627,49.106876,83.464462,148.04173,34.357582,0.12103354,0.15782313,19.322235,8.1632652,3.5603333,13.668149,5.6878119,2.453917,2.9900715,48.985104,23.990898,9.2702856,4,0,0,0,13,51.586025,0,0,0,190.81049,64.621315,0,1.8223,14.124202,18.961926,65.411842,0,31.458588,54.78373,0,158.78867,0,8.0001755,9.2057505,82.805412,30.39975,7.53511,14.897653,2.7567475,158.78867,18.961926,35.383869,85.269997,0.79958487,318.328,438.13986,2.0239999,3.2491324,-201.0569,-1410.6029,-22.81155,-8.70327,8.70327,-0.82707,329.91495,178.26617,-5.5123944,86.313301,0.53139317,-1.2270237,-2.332521,60.37965,1.1545436,8.6934538,91.4384,3.3369036,-201.52231,-1413.2451,-32.527988,-8.6725502,8.6725502,-0.77689999,0.56838,5789.9072,4.0653424,1.658525,-184.50636,-1310.4659,-31.21031,-8.6485596,8.6485596,-0.90333003,570.26337,308.46478,261.79861,445.0957,125.16766,680.47327,577.26593,46.666168,103.20737,0.54091632,0.45908368,0.780509,0.21949098,1.1932614,1.0122795,341.89642,1.1161449,0.043955337,4.1662846,1.8551021,0.8734836,313.875
mol2763,Nc1[nH0]c[nH0]c2[nH0]([nH0]c(C)c21)C,190,5,0.40000001,0.66666669,3,2.1544609,6.9005852,172,18,9,21,32.448215,1.5451531,9,3,0.13636364,10,22,0,3,0.13636364,12,0,6.9435549,4.5773501,3.5967138,1.25,0,163.18399,12,0,0,7,0,0,0,5,0,0,0,13,8.7151785,5.0165076,5.6983771,1.5773503,0,0.68129086,4.7004399,64,2.1667755,1.1691202,-1.1691202,0.13937461,0.24473336,48.831005,8.9080906,53.930901,11.190562,0,0,0,18.747677,0,0,9.4210396,11.365152,6.6511192,0,0.89342356,0.27321032,0.10657644,0.10657644,0.72678965,0,151.02928,46.18499,18.016272,18.016272,122.86056,0,1.166,-1.169,1.166,-1.169,0.13979417,0.24465355,0.89342356,0.27321032,0.10657644,0.10657644,0.72678965,0,151.02928,46.18499,18.016272,18.016272,122.86056,0,0.13979417,0.24465355,8.5917158,3.0470915,1.3313609,5.9037867,2.0135272,0.85287791,0.99061954,23.821136,13.798863,4.3949614,3,0,0,1,4,20.786192,0,0,17.742489,90.306969,29.080677,0,0.61312002,32.897186,52.010635,0,0,2.7567475,0,0,21.073803,0,68.551125,4.5734401,0,52.010635,0,2.7567475,6.6161942,49.682716,0,66.223206,69.620003,0.77219683,169.04555,211.32437,-0.66346997,2.3427017,-89.010216,-460.40491,101.34321,-8.8006802,8.8006802,-0.1506,20.69412,6.9103699,-2.5260401,12.916334,4.5939476e-05,-2.5125961,0.009113933,0.85687935,0.59690189,0.0013785071,15.442374,1.5494906,-89.236504,-459.65286,54.21262,-9.3484802,9.3484802,-0.53802001,0.17847246,856.44476,2.290925,1.8881814,-77.113632,-441.15366,63.603401,-8.8540602,8.8540602,-0.58717,343.38559,266.76071,76.624893,303.75711,39.628471,311.04297,89.574501,190.1358,221.46848,0.77685469,0.22314534,0.8845948,0.11540517,0.90581256,0.2608569,182.53973,1.031484,0.033253938,2.1411939,1.8129712,0.39046088,158.20312
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mol2432,S=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1cccc([N+](=O)[O-])c1,175.5,13,0.46153846,0.85714287,7,3.4624591,9.2323399,1876,42,12,44,77.262611,1.7559685,17,7,0.15217391,12,46,4,7,0.15217391,30,0,15.285562,10.98061,8.5996809,5.6629543,0,383.42801,27,0,0,19,0,0,0,3,4,0,1,29,19.38854,12.68987,12.952397,7.7684216,0,0.40063059,5.8579812,138,1.6373589,2.1006482,-2.1006482,0.13954842,0.14608786,57.172142,75.518456,48.622536,0,0,21.408051,0,23.164757,85.784325,0,0,0,47.771751,2.503756,0.80194944,0.43991283,0.13890342,0.19805054,0.56008714,0.05914712,290.26221,159.22459,50.275509,71.683556,202.72119,21.408051,2.1010001,-2.0969999,2.1010001,-2.0969999,0.1394574,0.14639962,0.80194944,0.43991283,0.13890342,0.19805054,0.56008714,0.05914712,290.26221,159.22459,50.275509,71.683556,202.72119,21.408051,0.1394574,0.14639962,21.702734,10.15625,5.7577853,16.620632,7.6925611,4.325376,4.7353787,54.183479,25.174519,10.368833,2,0,0,2,16,44.951431,0,0,11.365152,211.09657,77.70903,0,3.2649,36.0215,15.115602,34.862103,50.935009,6.37115,5.9423227,0,158.78867,3.9819686,102.20105,10.39618,41.94772,0,86.956512,16.295441,2.7567475,179.71492,8.0299854,78.518044,128.27,0.80228448,361.94577,477.92026,3.665,7.3801856,-206.37489,-1545.2518,13.35446,-9.0667105,9.0667105,-1.20254,66.788948,8.3403139,-2.8276327,49.084644,0.024608862,-6.0471625,0.92350596,4.6480484,0.69114786,3.7678227,51.912277,7.5581074,-208.28101,-1534.8134,26.1376,-9.2411003,9.2411003,-1.35027,1.2808205,6052.6177,3.9731021,7.9932914,-188.90216,-1512.5455,4.5337701,-9.1015797,9.1015797,-1.43515,607.68878,392.90921,214.7796,494.77054,112.91827,825.5022,450.39285,178.12959,375.10938,0.64656317,0.35343683,0.81418407,0.18581596,1.3584292,0.74115705,387.24155,1.098992,0.17425558,3.1145589,2.3010271,1.3001393,348.89062
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mol1286,s1cc([nH0]c1C(C#N)=Cc1ccc(N(C)C)cc1)c1cccc2ccccc21,129,15,0.46666667,0.875,8,3.6790147,9.2987709,2230,44,21,47,65.561066,1.3949163,19,7,0.14,22,50,1,8,0.16,26,1,16.571939,14.005553,9.8670931,6.75876,0,381.50299,28,0,0,24,0,0,0,3,0,0,1,31,19.509861,16.518297,13.652199,9.7323132,0,0.39893496,5.9541965,148,1.2896852,1.5053446,-1.5053446,0.11946825,0.18615615,43.176022,64.358109,20.299505,19.760618,0,0,0,89.867706,124.5251,0,17.742489,0,5.6825762,0,0.98525584,0.61704826,0.014744155,0.014744155,0.38295177,0,379.72955,237.81787,5.6825762,5.6825762,147.59425,0,1.501,-1.5039999,1.501,-1.5039999,0.11992005,0.18617021,0.98525584,0.61704826,0.014744155,0.014744155,0.38295177,0,379.72955,237.81787,5.6825762,5.6825762,147.59425,0,0.11992005,0.18617021,21.240376,9.8712816,5.0237813,14.929017,6.8399529,3.4458475,3.6469204,61.109066,27.010933,11.721369,2,0,0,0,22,23.425066,0,0,0,326.38824,22.074715,0,6.0934839,3.1243138,16.78553,0,47.661102,4.115149,65.794373,0,224.16487,17.643185,34.034435,11.9309,0,47.844887,3.1243138,20.716896,17.030573,209.89104,17.643185,97.07206,39.919998,0.71131665,385.41214,536.33362,5.619,2.3850696,-179.7896,-1356.7407,169.85432,-8.1942396,8.1942396,-0.76489002,95.098083,12.40578,-0.22281846,60.281467,0.02556764,-2.2542517,0.44379798,7.3489532,0.63258094,14.592522,60.504284,2.6784573,-181.41417,-1352.3641,156.349,-8.4724398,8.4724398,-0.83850002,0.34460554,9624.3838,5.0227027,1.857031,-165.0199,-1327.2539,163.80186,-8.5323296,8.5323296,-1.19357,681.59534,390.81274,290.78256,674.98047,6.6148348,586.60992,437.33698,100.03018,149.27295,0.57337946,0.42662054,0.99029505,0.0097049298,0.86064255,0.64163733,410.05225,0.99702692,0.065625422,5.3589168,1.5139984,1.3728182,382.64062
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mol1294,O=C1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)OC)C4(C)C(=O)CC32)C1,129.5,15,0.46666667,0.875,8,3.5075545,9.4181643,2137,59,0,67,82.910324,1.2374675,38,9,0.12857144,0,70,3,9,0.12857144,67,0,18.668163,17.03517,11.832301,10.607555,1,402.57498,29,0,0,25,0,0,0,0,4,0,0,32,20.974327,17.26722,13.712417,10.86501,0,0.38828552,6,164,1.5279394,1.8328576,-1.8328576,0.14289941,0.17378433,209.09142,12.796158,16.917038,0,0,14.708499,0,52.207878,56.243034,0,0,0,40.700764,2.503756,0.85706437,0.37430209,0.10663345,0.14293562,0.62569791,0.036302175,347.25552,151.65543,43.204517,57.913017,253.51312,14.708499,1.831,-1.834,1.831,-1.834,0.1430912,0.17393675,0.85706437,0.37430209,0.10663345,0.14293562,0.62569791,0.036302175,347.25552,151.65543,43.204517,57.913017,253.51312,14.708499,0.1430912,0.17393675,22.203125,8.1647997,3.5518858,20.153244,7.3843164,3.2038414,5.1316524,72.546135,46.331867,11.354619,3,0,0,0,22,40.700764,0,0,0,295.21997,34.129295,0,4.9826999,0,19.120686,82.58654,0,26.464777,35.383869,0,0,188.68405,99.978043,11.1028,82.58654,0,26.464777,0,0,188.68405,19.120686,135.36191,60.439999,0.69024014,405.16855,583.23907,3.987,1.148842,-217.18375,-2027.267,-209.55426,-10.32794,10.32794,0.77162999,112.4909,31.633902,-2.2972171,49.904217,0.31707802,-2.9006691,0.61020815,11.876092,0.14192542,18.149399,52.201435,1.2985815,-217.85304,-1994.2909,-137.23222,-10.64588,10.64588,0.56673998,0.21059804,7168.0532,4.2196574,1.0954365,-204.90073,-2005.6254,-202.65218,-10.51171,10.51171,0.68226999,636.2984,481.78223,154.51619,544.84351,91.454918,882.14325,283.38269,327.26605,598.76056,0.75716394,0.24283604,0.85627037,0.1437296,1.3863672,0.44536129,433.73071,0.9600119,0.16315806,3.6765978,1.7668182,1.4850818,419.34375
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mol1927,O=C1OC=2C(=Cc3ccccc3)CCCC=2C(c2ccccc2)C1(C)C,156,12,0.5,1,6,3.2744126,9.1335697,1548,46,12,50,60.114609,1.2022922,24,4,0.075471699,12,53,3,5,0.094339624,38,0,15.36602,14.549523,9.3342218,8.7218494,1,344.45398,26,0,0,24,0,0,0,0,2,0,0,29,18.148054,16.440947,12.570517,11.17667,0,0.42228913,5.8579812,142,1.5266497,1.4922965,-1.4922965,0.18340868,0.18564926,55.45002,55.377766,0,0,0,14.708499,0,84.688354,122.54904,0,0,0,16.070677,0,0.9117682,0.64013672,0.046068329,0.088231832,0.35986331,0.042163502,318.06519,223.30807,16.070677,30.779177,125.53629,14.708499,1.4910001,-1.492,1.4910001,-1.492,0.18376929,0.18565683,0.9117682,0.64013672,0.046068329,0.088231832,0.35986331,0.042163502,318.06519,223.30807,16.070677,30.779177,125.53629,14.708499,0.18376929,0.18565683,19.322235,8.1632652,3.9381688,14.370408,5.9938436,2.865128,3.3128452,59.847031,29.110968,10.499461,1,0,0,0,22,13.566921,0,0,0,291.17853,25.670774,0,5.8748002,0,7.7454643,34.862103,0,6.37115,11.614578,4.4107962,176.43184,74.248398,66.652031,10.4352,34.862103,0,0,22.396524,0,233.03706,25.388649,66.652031,26.299999,0.67640984,348.84436,509.23859,5.6139998,4.1018863,-175.32108,-1421.2761,-11.06061,-8.7788,8.7788,-0.14432,80.010147,13.057693,-0.19802529,60.18578,0.26648551,-3.0584157,0.41306889,7.9603324,0.079660513,-1.8732166,60.383808,3.372438,-175.65834,-1403.2949,-1.09238,-8.9320698,8.9320698,-0.32532001,0.76788431,5748.7339,4.0852675,3.816334,-164.78104,-1399.849,-12.57733,-8.8709402,8.8709402,-0.25022,609.90631,381.5881,228.31824,568.34009,41.566238,568.94781,340.65082,153.26985,228.29703,0.62565029,0.37434968,0.93184817,0.068151839,0.93284464,0.55852973,380.51706,0.94829679,0.10209411,3.8518686,1.7510315,1.2307556,363.23438
mol2289,O=[N+]([O-])c1ccc(cc1)C(=O)NC1C(NC(=O)c2ccc([N+](=O)[O-])cc2)C2(C)CCC1C2(C)C,170,17,0.47058824,0.8888889,9,3.7776566,9.8833284,3582,61,12,60,98.65313,1.6442188,26,11,0.17460318,12,63,4,11,0.17460318,47,0,19.108984,14.765066,11.061662,8.3985529,0,466.49399,34,0,0,24,0,0,0,4,6,0,0,37,24.836134,16.26722,15.952233,10.188472,0,0.34317648,6.2094536,188,1.4161018,2.7416897,-2.7416897,0.098904222,0.12656954,113.1521,57.00185,0,17.238026,0,39.298164,0,66.422241,56.243034,0,0,0,94.995941,0.27378201,0.69734532,0.49015447,0.21426976,0.30265468,0.50984555,0.088384934,310.05725,217.935,95.269722,134.56789,226.69014,39.298164,2.747,-2.7409999,2.747,-2.7409999,0.098653078,0.12659614,0.69734532,0.49015447,0.21426976,0.30265468,0.50984555,0.088384934,310.05725,217.935,95.269722,134.56789,226.69014,39.298164,0.098653078,0.12659614,27.046019,10.400739,5.0863643,20.704115,7.8932648,3.8366618,4.8065605,68.78862,34.171383,12.207157,2,0,0,2,22,27.133842,0,0,11.365152,274.39108,107.16026,0,3.8561001,36.0215,24.688799,7.9639373,101.87002,58.506378,0,0,141.14548,37.736813,105.49154,12.33132,61.895664,0,142.30231,14.335087,5.513495,178.88228,10.517568,99.978043,149.84,0.7880795,444.62512,591.93774,4.5840001,4.2459521,-267.7218,-2257.5264,-0.28446999,-10.36036,10.36036,-1.6610399,373.75467,208.41154,-5.1159291,101.74007,0.18586013,-13.541924,4.138237,41.992809,0.80817562,17.819355,106.74936,2.2478373,-268.39197,-2234.771,33.84042,-10.08502,10.08502,-1.6954499,0.87432462,11425.312,4.9489269,4.115643,-244.9754,-2216.4707,-37.28603,-10.06358,10.06358,-1.75657,711.20624,401.32892,309.87732,471.04736,240.15889,1102.4506,849.37378,91.451584,253.07677,0.56429327,0.4357067,0.66232175,0.33767825,1.5501137,1.194272,456.36197,1.0969876,0.15454425,3.7782812,2.2214994,1.4853224,425.25
mol3658,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(Nc1cc(N=Cc2ccccc2)c(cc1C=Cc1ccccc1)C=Cc1ccccc1)C,241,15,0.73333335,2.75,4,3.6466231,10.172408,4074,72,30,79,128.75781,1.6298457,29,13,0.15853658,30,82,7,16,0.19512194,45,0,26.450212,20.856407,14.827296,11.651494,0,671.66595,50,0,0,37,0,0,0,5,8,0,0,53,36.045029,24.898766,24.010948,16.6674,0,0.25318992,6.7279205,248,1.373735e-08,3.954396,-3.954396,0.079326756,0.088356614,50.498291,152.36227,0,8.6190128,31.732224,6.6995511,13.399102,33.343967,232.84317,0,0,0,121.04264,7.9044313,0.725447,0.60010237,0.19583586,0.27455297,0.39989763,0.078717135,477.66672,395.13422,128.94707,180.77795,263.31046,51.830875,3.9519999,-3.9530001,3.9519999,-3.9530001,0.079453439,0.088287376,0.725447,0.60010237,0.19583586,0.27455297,0.39989763,0.078717135,477.66672,395.13422,128.94707,180.77795,263.31046,51.830875,0.079453439,0.088287376,42.737629,22.395555,14.306778,28.882481,15.004396,9.5277948,8.667284,96.372993,38.409004,18.539774,3,0,0,2,33,19.249496,0,0,5.6825762,436.43015,156.69894,13.566921,8.8532,25.385227,44.526382,41.076572,152.80502,15.927875,16.78553,0,335.22049,70.572739,52.35318,19.325171,45.119064,42.170757,152.80502,21.171303,31.794489,335.22049,75.83152,50.540371,199.14999,0.77291071,658.44464,869.00854,9.6420002,3.7575748,-378.17749,-3528.2073,124.07277,-8.4346304,8.4346304,-2.58391,154.06831,26.0467,-20.916241,89.393623,0.14165887,-6.676558,3.1748345,9.4076624,8.7792387,25.903835,110.30986,4.08641,-378.90948,-3493.1328,151.57167,-8.7030802,8.7030802,-2.6463201,0.31668562,29322.055,6.6072469,3.1752899,-346.01581,-3472.5977,68.55529,-8.5211096,8.5211096,-2.55652,1013.7451,515.35663,498.3884,729.85229,283.89276,2036.6895,1970.1294,16.968248,66.560127,0.50836909,0.49163091,0.71995646,0.28004354,2.0090747,1.943417,693.81177,1.0837966,0.044260986,5.7791061,2.9559815,1.2158254,619.73438
mol1937,Clc1ccc(cc1)c1[nH0][nH0]2c(N=C(O)C=C2C(F)(F)F)c1,156,10,0.5,1,5,3.1233294,8.4929485,897,33,11,28,57.338963,2.0478201,7,3,0.1,11,30,2,3,0.1,17,0,11.020742,6.9641018,6.1516018,3.4760678,0,313.66599,21,0,0,13,1,3,0,3,1,0,0,23,15.198306,8.2067423,9.8423548,4.8879948,0,0.48250595,5.523562,116,1.6870075,1.686963,-1.686963,0.25754458,0.20403321,31.238094,32.291866,0,30.839645,10.324173,0,9.0455017,24.509808,54.091755,0,45.146946,5.6825762,0,7.7675405,0.86921149,0.54674333,0.05359938,0.13078849,0.45325667,0.077189118,218.11812,137.19862,13.450116,32.81979,113.73928,19.369675,1.684,-1.6849999,1.684,-1.6849999,0.25771973,0.2041543,0.86921149,0.54674333,0.05359938,0.13078849,0.45325667,0.077189118,218.11812,137.19862,13.450116,32.81979,113.73928,19.369675,0.25771973,0.2041543,15.879017,5.8938775,3.3471074,11.712311,4.2755842,2.3971426,2.3846178,35.500549,14.981449,7.0746255,3,0,0,1,13,15.103616,0,0,0,175.9326,37.539196,13.566921,4.2346001,0,31.013695,0,25.385227,0,16.78553,0,118.05878,0,86.356903,7.3064799,0,80.105446,33.144741,0,14.527596,105.85911,4.8146005,39.148643,50.41,0.94999009,250.93791,330.17816,3.60376,2.5622015,-196.37181,-1078.5057,-58.383282,-9.1820402,9.1820402,-1.4649301,40.635788,7.5618219,-1.2654387,30.861959,9.4344796e-05,-5.5522194,-0.72239816,3.5551355,0.47073278,-0.62082374,32.127399,3.6420734,-194.9684,-1075.4224,-100.39194,-9.2615099,9.2615099,-1.63861,0.35141408,4912.9604,3.957655,2.8388233,-176.26523,-1040.7882,-96.917999,-9.0641203,9.0641203,-1.7273,478.03159,203.96266,274.06891,407.95831,70.07325,343.47311,461.80612,70.106262,118.33302,0.42667192,0.57332808,0.85341293,0.14658709,0.71851552,0.96605778,268.36624,1.2687792,0.0071916445,3.4498458,1.6715498,0.29255921,247.21875
mol623,Clc1cccc(Cl)c1C=C(C#N)c1scc([nH0]1)c1ccccc1,95.5,12,0.5,1,6,3.3570981,8.7478657,1247,34,17,33,54.187077,1.6420326,10,4,0.11428571,17,35,1,5,0.14285715,16,1,14.160461,9.7735023,8.3949194,5.2707257,0,357.26401,23,0,0,18,2,0,0,2,0,0,1,25,16.233841,11.819627,11.185872,7.5993195,0,0.45137304,5.643856,118,1.5444829,1.1673779,-1.1673779,0.15405525,0.22129682,19.923645,51.561951,20.299505,19.760618,0,0,0,38.973251,146.92429,0,17.742489,0,5.6825762,0,0.98229003,0.65236294,0.017709995,0.017709995,0.34763706,0,315.18573,209.3226,5.6825762,5.6825762,111.54572,0,1.168,-1.169,1.168,-1.169,0.15410958,0.22070146,0.98229003,0.65236294,0.017709995,0.017709995,0.34763706,0,315.18573,209.3226,5.6825762,5.6825762,111.54572,0,0.15410958,0.22070146,17.811199,8.3927336,4.3456788,14.252959,6.6434302,3.4116278,4.1168928,47.80793,16.03207,9.8579683,2,0,0,0,19,23.425066,0,0,0,274.95013,15.375164,0,6.2336841,0,16.78553,0,47.661102,4.115149,0,0,173.09059,17.643185,109.57497,9.8176003,0,47.844887,0,20.716896,16.12911,156.96149,17.643185,109.57497,36.68,0.83187765,320.86832,429.46698,5.664,1.3067242,-164.57233,-1043.5078,129.81906,-8.7894402,8.7894402,-0.98128003,57.706512,5.2024665,-0.56492376,41.497833,0.0012410983,-1.459288,0.47335339,4.6721854,0.16414461,5.8594322,42.062756,2.1843703,-164.41801,-1037.3237,116.42977,-8.8893204,8.8893204,-1.0700901,0.091690183,5817.9634,4.0354395,2.5504205,-148.61769,-1018.3043,136.12495,-9.1217499,9.1217499,-1.34771,581.08075,250.24503,330.83572,576.87897,4.2017846,292.28619,386.74695,80.590691,94.460762,0.4306545,0.56934553,0.992769,0.0072309822,0.50300443,0.66556489,344.47888,1.1041043,0.051370643,4.1979866,1.5954151,0.95147753,323.57812
mol3479,BrC1C(=O)C2C3CCC(C(C)CCC(=O)O)C3(C)C(CC2C2(C)CCC(CC12)C(=O)O)C(=O)O,229.5,15,0.46666667,0.875,8,3.5160639,9.9091892,3064,72,0,71,102.01936,1.4368923,37,12,0.16216215,0,74,4,12,0.16216215,70,0,21.791601,16.853006,13.603064,10.981853,1,541.479,34,0,1,26,0,0,0,0,7,0,0,37,25.162407,17.162407,15.833982,11.21518,0,0.34317648,6.2094536,192,1.6842462,2.8176577,-2.8176577,0.093429804,0.11756834,153.72444,0,0,8.458519,30.972517,44.125496,0,60.909191,99.867882,0,0,0,54.267685,23.30262,0.6790176,0.50112104,0.16309015,0.32098237,0.49887896,0.15789221,322.96002,238.34738,77.570305,152.66832,237.28098,75.098015,2.8210001,-2.8169999,2.8210001,-2.8169999,0.093229353,0.11750089,0.6790176,0.50112104,0.16309015,0.32098237,0.49887896,0.15789221,322.96002,238.34738,77.570305,152.66832,237.28098,75.098015,0.093229353,0.11750089,27.046019,9.7075558,4.2920499,26.034912,9.333559,4.1232562,7.1470118,79.095345,45.57066,12.917214,7,0,0,6,23,13.566921,0,0,0,278.23868,52.584019,81.401527,4.7101002,0,28.924004,99.729187,76.155678,35.286369,0,0,0,150.94725,145.93214,12.73734,95.448868,0,111.44205,4.2803254,0,150.94725,28.924004,145.93214,128.97,0.82954794,475.62836,652.73987,4.1700001,5.4714203,-279.18845,-2583.2764,-342.73065,-10.8589,10.8589,-0.24764,117.7282,27.490009,-2.1691787,59.923679,0.02980637,-15.583165,1.110092,14.410511,0.18787956,14.764096,62.092857,4.6155992,-279.78284,-2533.4419,-257.12112,-11.18842,11.18842,-0.42559001,0.97211498,13169.671,4.9317002,5.0474758,-262.95578,-2550.6462,-341.07788,-11.08649,11.08649,-0.88472003,704.16968,394.00983,310.15985,432.35602,271.81366,1111.5017,873.72028,83.849991,237.78146,0.55953819,0.44046181,0.61399406,0.38600591,1.5784572,1.2407809,487.1795,1.1563115,0.097099401,4.2221794,1.5544057,1.3156639,468.28125
mol1112,OC1CC=2CC=CCC=2CC1O,120.5,6,0.33333334,0.5,4,2.3568139,6.8731217,182,17,0,26,33.689182,1.2957377,14,2,0.074074075,0,27,2,2,0.074074075,25,0,7.0322552,6.1378284,4.4802713,3.9638734,0,166.22,12,0,0,10,0,0,0,0,2,0,0,13,8.552042,6.5520415,5.7708569,4.6161566,0,0.68129086,4.7004399,62,1.9907168,1.1040349,-1.1040349,0.19012174,0.35226721,34.123089,26.871401,0,0,20.648346,0,0,34.805252,28.926888,0,0,0,0,15.535081,0.7751326,0.4926182,0.096545123,0.2248674,0.5073818,0.12832227,124.72663,79.26722,15.535081,36.183426,81.642838,20.648346,1.104,-1.1059999,1.104,-1.1059999,0.19021739,0.35171789,0.7751326,0.4926182,0.096545123,0.2248674,0.5073818,0.12832227,124.72663,79.26722,15.535081,36.183426,81.642838,20.648346,0.19021739,0.35171789,8.5917158,3.3950617,1.7013233,7.4606686,2.906919,1.4406446,1.8072966,28.539103,15.304898,4.6717625,2,0,0,2,10,0,0,0,0,116.18509,0,27.133842,1.1486,50.770454,0,12.937299,0,0,6.37115,0,35.286369,75.473625,0,4.6647601,0,50.770454,0,19.308449,0,110.75999,0,0,40.459999,0.70540786,160.91005,235.63672,0.046,0.65519542,-91.706299,-503.80249,-92.153908,-8.9467802,8.9467802,1.00501,9.1372395,3.1453142,1.3429509,18.932663,0.00051722152,-4.3936458,-0.020278595,2.1988127,0.5909245,-15.119789,17.589712,0.36516982,-92.018784,-499.06995,-84.822128,-9.4511204,9.4511204,0.55137002,0.24455015,1010.0123,2.4650271,0.42674232,-86.224037,-494.41522,-79.992577,-9.0141802,9.0141802,0.93954003,357.67786,254.6033,103.07456,278.34744,79.330414,281.08203,114.00047,151.52873,167.08157,0.71182293,0.28817707,0.77820712,0.22179291,0.78585249,0.31872386,191.7403,0.94485122,0.11357219,2.2364047,1.4898237,0.75367898,175.92188
mol767,O=C1CCC2C3CCC4CC=CCC4(C)C3CCC12C,104,9,0.44444445,0.80000001,5,2.830241,8.3768663,689,42,0,48,52.761639,1.0992008,28,2,0.039215688,0,51,2,2,0.039215688,49,0,13.029204,12.620955,8.7385473,8.5344238,0,272.43201,20,0,0,19,0,0,0,0,1,0,0,23,13.957819,12.957819,9.5553141,8.9779634,0,0.51481563,5.523562,120,1.6456337,1.0186898,-1.0186898,0.13691227,0.29137444,119.60135,8.5307722,8.458519,0,0,0,0,60.909191,62.005161,0,0,0,13.566921,0,0.95031738,0.49979976,0.049682591,0.049682591,0.50020027,0,259.505,136.48128,13.566921,13.566921,136.59064,0,1.0190001,-1.018,1.0190001,-1.018,0.13640824,0.29174852,0.95031738,0.49979976,0.049682591,0.049682591,0.50020027,0,259.505,136.48128,13.566921,13.566921,136.59064,0,0.13640824,0.29174852,13.648394,4.4967132,1.7563776,12.495752,4.0968533,1.5944787,2.5596633,52.912205,31.567797,8.1589575,1,0,0,0,18,13.566921,0,0,0,225.73601,8.458519,0,4.7642999,0,5.6876111,23.862217,0,17.643185,0,0,35.286369,150.94725,66.652031,8.1257,23.862217,0,17.643185,0,0,186.23361,5.6876111,66.652031,17.07,0.65215176,273.07193,417.74326,3.6900001,2.7106431,-136.16037,-1124.7432,-59.961369,-9.5847197,9.5847197,0.99752003,76.545006,21.036495,-0.15700708,40.884861,0.021450514,-3.2144747,0.16625771,8.2938623,0.015111707,6.142077,41.041866,2.5381541,-136.51758,-1108.4037,-18.024321,-9.83955,9.83955,0.77692002,0.53991401,2848.8096,3.2337217,2.5910659,-129.13356,-1109.2305,-57.50824,-9.6933699,9.6933699,0.88604999,482.37701,364.26025,118.11675,450.78152,31.595486,371.18121,120.24285,246.14351,250.93835,0.75513601,0.24486397,0.93450046,0.065499566,0.76948363,0.24927153,309.61023,0.91597831,0.18470353,2.8200085,1.5366268,1.2119592,297.42188
mol2380,Brc1ccc(cc1)c1[nH0]c(sc1)C(C#N)=Cc1occc1,173.5,12,0.5,1,6,3.347429,8.4671841,1006,27,16,30,52.677391,1.7559131,9,4,0.125,16,32,1,5,0.15625,14,1,13.187533,8.6961527,7.804841,4.3927345,0,357.23099,21,0,1,16,0,0,0,2,1,0,1,23,14.656489,10.53517,10.258351,6.3409014,0,0.48250595,5.523562,108,1.4830868,1.2864429,-1.2864429,0.13979773,0.36028954,10.927821,61.536064,33.023411,19.760618,0,0,0,63.483059,82.365623,0,17.742489,0,5.6825762,2.503756,0.97243893,0.57832593,0.02756105,0.02756105,0.42167407,0,288.83908,171.7775,8.1863317,8.1863317,125.24791,0,1.2869999,-1.285,1.2869999,-1.285,0.13986014,0.36031127,0.97243893,0.57089043,0.02756105,0.02756105,0.42910957,0,288.83908,169.56897,8.1863317,8.1863317,127.45645,0,0.13986014,0.36031127,15.879017,7.5130072,4.0500002,12.335422,5.7571216,3.0709598,3.3817391,43.113136,17.304863,8.9781666,2,0,0,0,15,23.425066,0,0,0,240.85675,26.33744,0,5.3030839,0,16.78553,0,47.661102,6.3783946,9.5073462,0,153.76454,17.643185,77.231781,8.8165998,9.5073462,47.844887,0,22.980141,12.183002,141.58154,17.643185,77.231781,49.82,0.90610868,297.02542,394.24741,3.997,1.0681741,-149.62315,-889.01495,126.91231,-8.6860399,8.6860399,-1.35902,38.009846,6.9435763,-1.9395512,27.652077,0.00020939433,-4.4984889,-0.32806447,3.7159708,0.171285,0.026077071,29.591627,1.8725314,-150.98976,-887.93024,98.403442,-8.8504105,8.8504105,-1.37722,0.36569208,7851.019,4.6880093,1.8273306,-138.2317,-867.92804,130.2738,-8.9646101,8.9646101,-1.6267101,551.21228,266.62177,279.58121,546.92389,4.2883511,343.14221,359.26184,12.959431,16.119625,0.48370072,0.50721151,0.99222016,0.0077798543,0.62252283,0.65176678,318.69049,1.1909561,0.00017846786,4.0314245,1.8128736,0.053856552,299.95312
mol2490,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C1c2ccccc2[N+]([O-])=C1c1[nH0]cccc1,177.5,8,0.5,1,4,2.692054,8.8230333,881,53,18,44,81.311653,1.8479922,11,5,0.10869565,18,46,5,5,0.10869565,23,0,16.222771,10.273502,8.8263159,5.5207257,0,453.323,33,0,0,19,0,0,0,5,9,0,0,35,24.283728,12.26722,15.628805,7.857738,0,0.3442024,6.129283,170,8.6733696e-09,3.4764798,-3.4764798,0.09023191,0.15797587,29.00082,81.456306,6.6995511,0,25.482243,21.857622,13.399102,36.764713,36.764713,0,0,5.6825762,115.36006,24.733065,0.48007485,0.55212665,0.36700761,0.51992518,0.44787335,0.15291755,190.6861,219.30513,145.77571,206.51468,177.89565,60.738968,3.4760001,-3.4749999,3.4760001,-3.4749999,0.090333715,0.15798561,0.48007485,0.55212665,0.36700761,0.51992518,0.44787335,0.15291755,190.6861,219.30513,145.77571,206.51468,177.89565,60.738968,0.090333715,0.15798561,27.585306,12.3008,6.4156828,18.559999,8.1647997,4.2165294,4.5920815,53.492722,19.689278,10.627249,4,0,0,1,14,36.215019,0,0,0,176.86861,158.90749,13.566921,3.0258,25.385227,50.533325,0,179.64116,29.804539,0,0,176.00302,0,16.270418,11.04759,49.165653,42.170757,179.64116,11.185751,11.02699,176.00302,8.4443588,0,216.39999,0.91036165,397.20078,497.95923,3.276,4.5241919,-281.32458,-1954.3416,97.169884,-8.9508104,8.9508104,-2.48385,98.633469,32.301151,-14.14142,49.481461,0.09517774,-27.841488,1.3754807,4.876513,17.056725,10.503685,63.622883,4.8845119,-282.00674,-1947.1163,101.69714,-8.9091501,8.9091501,-2.6442299,1.4078698,13525.985,5.4623632,4.9233885,-254.21852,-1910.5193,8.7971296,-9.1462002,9.1462002,-2.4596901,685.15961,297.24979,387.90985,338.06085,347.09875,1033.2402,1347.9867,90.660072,314.74649,0.43384019,0.56615984,0.49340454,0.50659549,1.5080285,1.9674053,417.99033,1.2567759,0.044662166,5.2653365,1.6271726,1.112746,360.70312
mol1975,O=C1OC(O)c2c1c(C)ccc2C,158,5,0.40000001,0.66666669,3,2.197238,7.1434827,212,21,6,23,32.848476,1.4281946,10,3,0.125,6,24,1,3,0.125,17,0,7.4957609,6.2320509,4.1015081,3.1993587,0,178.187,13,0,0,10,0,0,0,0,3,0,0,14,9.5854216,6.878315,6.1090608,4.1378636,0,0.64772749,4.8073549,70,2.2199275,1.1719345,-1.1719345,0.25341129,0.30966336,27.800856,15.004698,0,11.154908,10.324173,14.708499,0,41.912434,24.509808,0,0,0,16.070677,7.7675405,0.71125644,0.53328532,0.1408432,0.28874359,0.46671465,0.14790039,120.38271,90.26046,23.838217,48.870888,78.993134,25.032671,1.174,-1.1720001,1.174,-1.1720001,0.25298128,0.30972695,0.71125644,0.53328532,0.1408432,0.28874359,0.46671465,0.14790039,120.38271,90.26046,23.838217,48.870888,78.993134,25.032671,0.25298128,0.30972695,9.5510206,3.2925169,1.4268727,7.2521281,2.4367299,1.0331333,1.3593444,26.673929,13.80607,4.7626376,2,0,0,1,9,13.566921,0,0,0,113.97655,17.212255,13.566921,1.56024,25.385227,7.7454643,10.999887,0,36.604515,0,0,35.286369,8.5265026,66.652031,4.6402302,34.862103,25.385227,0,21.268803,0,35.286369,7.7454643,66.652031,46.529999,0.76457709,169.25359,233.05301,1.761,4.421988,-103.18482,-536.38251,-106.96927,-9.6964197,9.6964197,-0.59362,28.089954,10.939103,-1.1045372,17.164482,0.012240347,-3.6082788,0.067988396,1.62536,0.19708377,-1.7192185,18.269018,4.3335514,-103.51373,-534.07245,-114.60419,-9.8011599,9.8011599,-0.75476998,0.67036581,1018.8992,2.3912644,3.8954642,-96.285622,-526.2655,-113.0112,-9.7283401,9.7283401,-0.63441998,358.43201,216.6994,141.7326,250.63123,107.80079,254.40511,166.11061,74.966805,88.294495,0.60457605,0.39542395,0.69924343,0.30075657,0.70977229,0.46343687,194.57137,1.0506696,0.053544637,2.2221913,1.7143958,0.51420873,169.59375
mol184,BrC(c1ccccc1)C(=O)c1cccc2ccccc21,63.5,10,0.5,1,5,3.0639687,8.3587685,790,32,16,33,43.30064,1.3121406,13,3,0.085714288,17,35,1,3,0.085714288,17,0,12.377763,10.005553,7.3974185,6.059401,1,325.20499,20,0,1,18,0,0,0,0,1,0,0,22,13.949383,11.949383,9.7708569,8.6161566,0,0.49991596,5.4594316,104,1.6404705,1.1096513,-1.1096513,0.16352245,0.26178899,2.2085397,55.45002,0,8.458519,0,0,0,6.6256189,190.6837,0,0,0,13.566921,0,0.95102078,0.76130444,0.048979238,0.048979238,0.23869558,0,263.42639,210.87624,13.566921,13.566921,66.117081,0,1.109,-1.108,1.109,-1.108,0.16321009,0.26173285,0.95102078,0.76130444,0.048979238,0.048979238,0.23869558,0,263.42639,210.87624,13.566921,13.566921,66.117081,0,0.16321009,0.26173285,14.917356,6.8400002,3.2766211,11.508739,5.1993446,2.4637291,2.9918947,44.20031,16.45969,8.6085129,1,0,0,0,18,13.566921,0,0,0,244.41315,8.458519,0,5.2542,0,5.6876111,0,0,30.233366,0,0,216.86414,4.2803254,45.954094,8.64995,23.862217,0,0,10.651476,5.1459289,211.71822,5.6876111,45.954094,17.07,0.82354194,276.99332,394.88577,5.5219998,3.1625426,-136.84999,-881.8634,44.00425,-8.9674301,8.9674301,-0.70428002,66.544144,3.0835648,1.6013633,47.101124,0.0042888727,-1.8883369,0.68451506,5.3412161,0.099865429,10.329436,45.49976,3.1715214,-136.73056,-874.54834,40.427898,-8.8518105,8.8518105,-0.74247998,0.6208095,3704.5073,3.3750999,3.2376127,-129.17188,-868.22516,39.029251,-9.08494,9.08494,-0.86588001,506.01807,223.51112,282.50696,486.6481,19.369976,247.87383,313.0177,58.995842,65.143883,0.44170579,0.55829418,0.96172076,0.03827922,0.48985174,0.61859,305.32904,1.1386355,0.061850637,3.4616368,1.5991936,0.86090171,285.60938
mol444,Clc1ccc(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1,84.5,8,0.5,1,4,2.8707612,8.5380926,850,30,16,36,53.272186,1.4797829,15,6,0.15789473,16,38,0,6,0.15789473,22,0,12.516406,10.118802,7.0324764,5.4254265,0,302.75699,21,0,0,17,1,0,0,0,3,0,0,23,14.982763,11.568549,10.041714,7.2540202,0,0.48250595,5.523562,112,1.7806312,1.5714196,-1.5714196,0.13829863,0.29514325,32.320602,42.581608,33.834076,0,10.324173,0,0,123.27969,29.581947,0,0,0,0,12.775052,0.91886389,0.58179957,0.044872429,0.08113613,0.4182004,0.036263704,261.59793,165.63669,12.775052,23.099226,119.06046,10.324173,1.5700001,-1.572,1.5700001,-1.572,0.13821656,0.29516539,0.91886389,0.58179957,0.044872429,0.08113613,0.4182004,0.036263704,261.59793,165.63669,12.775052,23.099226,119.06046,10.324173,0.13821656,0.29516539,15.879017,6.6299357,3.5045972,12.210001,5.025866,2.6276784,2.9221823,44.507896,20.650105,8.3375616,1,0,0,1,13,0,0,0,0,207.99513,47.30011,13.566921,5.0549402,25.385227,0,0,0,24.980858,19.014692,4.4107962,127.0029,0,111.04411,8.12918,19.014692,25.385227,0,34.635082,3.5006065,123.50229,0,105.80067,46.509998,0.77235335,284.69714,391.99286,3.7019999,1.8657446,-161.10425,-1054.3679,-22.55072,-8.7419205,8.7419205,0.015869999,24.622528,3.8928292,-4.9266882,16.645638,0.00053313351,-5.9017806,0.42030081,2.865967,0.80430907,0.79726166,21.572325,2.8686652,-160.67317,-1047.5662,-58.14677,-8.8915901,8.8915901,-0.25946,0.97629327,3670.1965,3.48175,1.4279461,-149.21329,-1035.6995,-42.60207,-8.8626204,8.8626204,-0.047899999,552.44098,309.22177,243.21919,515.224,37.216934,485.47818,382.34058,66.002579,103.13762,0.55973721,0.44026276,0.93263185,0.067368172,0.87878746,0.69209307,321.93738,1.0252088,0.30909801,2.6675415,2.3480906,1.4830619,295.3125
mol3504,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=C(Nc1cc(NC(=O)C)c(cc1C=Cc1ccccc1)C=Cc1ccccc1)C,231.5,14,0.71428573,2.5,4,3.5086541,9.8797989,3001,66,24,73,123.33627,1.6895379,27,14,0.18666667,24,75,7,16,0.21333334,44,0,24.447145,18.392305,13.350256,9.9521351,0,625.59399,46,0,0,32,0,0,0,5,9,0,0,48,33.802391,21.656126,21.849152,14.020006,0,0.26638746,6.5849624,226,1.4156103e-08,4.0048399,-4.0048399,0.078327581,0.087243706,63.087669,126.76996,0,17.238026,44.681755,6.6995511,13.399102,33.343967,171.56865,0,0,0,128.92699,8.0413227,0.67128891,0.55702978,0.22316374,0.32871106,0.44297022,0.10554732,412.00827,341.88092,136.96831,201.74872,271.87607,64.780411,4.0019999,-4.0050001,4.0019999,-4.0050001,0.078460768,0.087141074,0.67128891,0.55702978,0.22316374,0.32871106,0.44297022,0.10554732,412.00827,341.88092,136.96831,201.74872,271.87607,64.780411,0.078460768,0.087141074,40.429688,20.620119,13.683104,27.92507,14.116283,9.3096189,8.5695267,87.041412,36.520588,16.617935,3,0,0,3,27,27.133842,0,0,11.365152,364.28806,169.64848,13.566921,7.0609999,25.385227,67.795914,47.724434,152.80502,12.7423,0,0,247.00458,70.572739,85.679199,17.385941,68.981285,25.385227,152.80502,17.985727,49.805241,247.00458,81.090302,66.652031,215.89,0.79543751,613.75702,786.47784,7.3010001,6.9439945,-363.18774,-3374.4031,29.853291,-8.3686705,8.3686705,-2.64396,136.53551,26.311165,-26.605629,71.696747,0.19390023,-7.8796234,3.4152369,8.8126183,4.6217256,26.105831,98.302376,6.5500312,-363.99854,-3320.3779,69.02227,-8.91784,8.91784,-2.7999301,0.86460012,21295.352,5.8343987,7.435605,-331.79492,-3325.3035,-23.49789,-8.3621302,8.3621302,-2.6740401,878.11951,470.18036,407.93918,590.52423,287.59531,1881.6619,1633.7964,62.241192,247.86543,0.53544003,0.46455994,0.67248732,0.32751268,2.1428311,1.8605626,627.5896,1.1116112,0.055104047,5.138412,2.6792223,1.2062038,562.78125
mol650,O=[N+]([O-])c1cc(ccc1C=O)C=O,97,7,0.42857143,0.75,4,2.5357373,7.1115289,242,18,6,18,31.449009,1.7471672,5,3,0.16666667,6,18,3,3,0.16666667,9,0,6.466958,4.3867512,3.3755438,2.3153841,1,179.131,13,0,0,8,0,0,0,1,4,0,0,13,9.8449354,5.2675848,6.1850705,3.2828231,0,0.6193822,4.7004399,60,2.5565484,1.2026085,-1.2026085,0.23441495,0.24587977,14.463444,19.032732,8.5307722,37.009766,0,6.6995511,0,12.254904,12.254904,0,0,0,61.064888,0,0.60443604,0.49952844,0.3564564,0.39556396,0.50047159,0.039107546,103.54652,85.574699,61.064888,67.764442,85.736267,6.6995511,1.202,-1.201,1.202,-1.201,0.23460898,0.24646129,0.60443604,0.49952844,0.3564564,0.39556396,0.50047159,0.039107546,103.54652,85.574699,61.064888,67.764442,85.736267,6.6995511,0.23460898,0.24646129,11.076923,5.0242214,2.7210884,7.0535641,3.0633121,1.5981414,1.6620975,21.721966,8.6380348,4.3964758,2,0,0,0,8,27.133842,0,0,0,99.987549,40.6306,0,1.2198,0,7.0856161,40.29044,50.935009,54.095581,0,0,52.929554,0,2.7567475,4.3871398,54.810047,0,50.935009,6.37115,2.7567475,52.929554,0,40.29044,79.959999,0.8781448,171.31096,203.98799,1.73,2.1665165,-111.76505,-506.7822,-28.70607,-11.07356,11.07356,-1.84868,34.031109,5.5875111,-4.2298303,20.622011,0.014024327,-6.2222962,1.1958876,1.5485231,0.35418156,5.0631514,24.851841,3.1040418,-112.06416,-504.30246,-20.295851,-10.84912,10.84912,-1.71719,0.54076844,1252.5239,2.6442811,2.2505176,-102.25155,-492.50711,-45.740589,-11.06316,11.06316,-1.84036,341.62689,165.95477,175.67213,196.06778,145.55913,199.47763,210.98224,9.71737,11.504607,0.4857778,0.5142222,0.57392371,0.42607629,0.58390492,0.61758083,178.55283,1.1601279,0.020237045,2.1509891,1.5684204,0.3059932,154.40625
mol532,S1c2[nH0][nH0]c([nH0]2NC1CCC)c1ccc(OCC)cc1,90,13,0.46153846,0.85714287,7,3.3233962,8.3110723,873,28,11,38,63.059628,1.6594639,18,7,0.175,11,40,0,7,0.175,29,0,12.482706,9.0080719,7.8128166,4.3938289,0,290.39099,20,0,0,14,0,0,0,4,1,0,1,22,13.949383,9.8364992,9.8131933,5.2887883,0,0.49991596,5.4594316,104,1.5186418,1.445347,-1.445347,0.14387149,0.23867199,44.8624,58.389538,8.6190128,11.190562,13.166624,0,0,76.468605,47.20961,18.842079,0,3.8753545,0,2.503756,0.93144917,0.52222037,0.022372833,0.068550847,0.47777966,0.046178017,265.58182,148.8994,6.3791108,19.545734,136.22813,13.166624,1.443,-1.446,1.443,-1.446,0.14414415,0.23858921,0.93144917,0.52222037,0.022372833,0.068550847,0.47777966,0.046178017,265.58182,148.8994,6.3791108,19.545734,136.22813,13.166624,0.14414415,0.23858921,14.917356,6.8400002,3.2766211,12.61516,5.7300887,2.7260408,3.6142993,44.744274,26.513725,8.14217,2,0,0,1,12,18.842079,0,0,9.4210396,206.37111,35.319462,0,2.8912001,10.999887,52.990814,2.3471277,20.926258,0,0.69307917,0,76.086235,37.736813,104.115,8.0541697,0,46.102474,0.69307917,7.5905557,23.401724,108.30955,20.926258,98.871574,51.970001,0.76213068,285.12753,381.02521,3.516,5.6097755,-146.55122,-961.36298,90.744827,-8.3889599,8.3889599,-0.43869001,41.378075,17.086885,1.0670923,28.069473,0.036831517,-0.04177621,-0.94928503,4.9010663,0.28441298,-7.7668996,27.002382,5.0600677,-148.44926,-957.99701,37.191639,-8.7744703,8.7744703,-0.54474998,0.28214076,5042.9326,4.1672544,6.0504918,-132.79457,-934.81482,67.845688,-8.7690601,8.7690601,-0.76696002,553.06366,348.36758,204.69608,532.00726,21.056381,502.69443,295.99051,143.67151,206.7039,0.62988698,0.37011304,0.96192777,0.038072255,0.9089269,0.53518343,319.41037,1.0445132,0.023420023,4.6072483,1.5664535,0.70507491,278.01562
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mol442,O=[N+]([O-])c1ccc(cc1)C(=Cc1ccccc1[N+](=O)[O-])C(=O)O.N1CCCCC1,84,11,0.72727275,2.6666667,3,3.280869,8.8270397,1249,38,12,50,83.250916,1.6650184,21,6,0.11764706,12,51,4,7,0.13725491,35,0,15.614569,11.731687,9.0384159,6.7260675,0,399.40298,29,0,0,20,0,0,0,3,6,0,0,30,21.225405,13.363597,13.896754,8.7659864,0,0.37091795,5.9068904,138,1.984122e-08,2.3813963,-2.3813963,0.12254507,0.137514,79.418571,50.861622,8.6190128,0,10.324173,28.107601,0,95.015434,33.211121,0,0,0,81.429016,7.9044313,0.67645442,0.55093688,0.22622307,0.32354555,0.44906312,0.097322494,267.12576,217.56,89.33345,127.76522,177.33098,38.431774,2.385,-2.378,2.385,-2.378,0.12243187,0.13751051,0.67645442,0.55093688,0.22622307,0.32354555,0.44906312,0.097322494,267.12576,217.56,89.33345,127.76522,177.33098,38.431774,0.12243187,0.13751051,25.262222,13.420118,8.5685835,18.486719,9.7029114,6.1401758,6.1853452,57.314651,27.087347,10.587569,3,0,0,3,19,0,0,0,0,244.98264,95.969696,32.816418,3.8880999,18.01075,21.916697,23.862217,164.1344,6.37115,0,0,144.33105,74.248398,5.513495,10.84203,38.033447,0,145.26599,6.37115,8.69907,197.75069,62.267803,0,140.97,0.78751653,394.89099,507.16776,4.7360001,11.929976,-233.56931,-1664.9456,-21.64193,-8.9344597,8.9344597,-1.56555,75.132507,11.110814,-1.3878857,51.1124,0.12602256,-12.225552,1.7012686,4.3861527,2.2385092,6.6958485,52.500286,11.650126,-234.20488,-1652.3201,-2.3684599,-9.6041498,9.6041498,-1.62195,2.3736961,11982.668,5.4773579,12.060526,-214.04292,-1633.6621,-47.898079,-8.78407,8.78407,-1.6691099,703.46643,427.69574,275.77069,511.10468,192.36172,1020.0543,655.78265,151.92505,364.27164,0.60798317,0.39201686,0.72655165,0.27344835,1.4500399,0.93221605,426.16299,1.094489,0.036443386,5.783391,1.4181936,1.1040581,364.92188
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mol2162,S1C(=CC(=Nc2ccc(N(C)C)cc2)C=C1c1ccccc1)c1ccccc1,164.5,13,0.46153846,0.85714287,7,3.5337284,9.3329554,2127,42,18,50,65.988907,1.3197782,22,6,0.11320755,18,53,3,7,0.13207547,32,0,16.856777,14.737604,10.087427,7.2974348,0,382.53101,28,0,0,25,0,0,0,2,0,0,1,31,19.346724,17.35516,13.686673,10.565646,0,0.39893496,5.9541965,146,1.3596596,1.4343045,-1.4343045,0.046475589,0.19537565,40.661068,81.645279,0,0,0,0,0,124.42388,142.30966,0,0,5.6825762,0,0,0.98560363,0.69014597,0.014396383,0.014396383,0.30985403,0,389.03989,272.41611,5.6825762,5.6825762,122.30635,0,1.432,-1.436,1.432,-1.436,0.046787709,0.19498608,0.98560363,0.69014597,0.014396383,0.014396383,0.30985403,0,389.03989,272.41611,5.6825762,5.6825762,122.30635,0,0.046787709,0.19498608,21.240376,10.346939,5.7956104,15.338275,7.3746052,4.0923357,4.0397758,63.769447,29.630554,11.933968,1,0,0,0,23,5.6825762,0,0,0,353.28174,20.098654,0,6.4260998,3.1243138,2.7567475,0,0,6.37115,82.579903,0,285.39243,0,37.733036,12.4294,0,16.78553,3.1243138,6.37115,8.6149626,282.29095,2.7567475,98.013916,15.6,0.69066352,394.72247,553.86017,6.546,2.8010614,-178.17856,-1410.3719,147.64519,-7.7820501,7.7820501,-0.28650999,106.15948,16.97785,-1.6030012,64.106873,0.019598976,-1.2527953,0.67620271,4.9974895,0.19116886,19.381466,65.709877,2.3577049,-179.84869,-1402.9801,134.26196,-8.0575504,8.0575504,-0.43441999,0.27450976,7882.0078,4.5392604,2.6991284,-165.16104,-1381.7118,137.73486,-7.8499999,7.8499999,-0.58054,710.44495,403.18372,307.26123,700.50909,9.9358606,577.35907,441.22711,95.922485,136.13196,0.56750876,0.43249127,0.9860146,0.013985406,0.8126725,0.62105745,427.94907,0.96873945,0.098004654,4.3128829,2.4512548,1.350178,394.875
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mol685,Brc1cccc(NC(=O)c2[nH0]c(Cl)c[nH0]c2)c1,99.5,9,0.44444445,0.80000001,5,3.0390334,7.8595505,552,22,12,24,47.578979,1.9824575,7,3,0.12,12,25,1,3,0.12,12,0,10.864632,5.9641018,5.8653803,2.6487174,0,312.55399,17,0,1,11,1,0,0,3,1,0,0,18,12.250712,7.1293921,8.1478672,3.7828231,0,0.54234898,5.1699252,84,1.7818691,1.3512245,-1.3512245,0.20439728,0.23742481,8.9517593,59.084148,15.710309,8.6190128,0,12.949531,0,36.764713,85.4617,0,0,5.6825762,19.249496,0.13689101,0.84949738,0.5830937,0.099239737,0.15050265,0.4169063,0.051262911,214.59164,147.29538,25.068964,38.018494,105.31476,12.949531,1.351,-1.351,1.351,-1.351,0.20429312,0.23760177,0.84949738,0.5830937,0.099239737,0.15050265,0.4169063,0.051262911,214.59164,147.29538,25.068964,38.018494,105.31476,12.949531,0.20429312,0.23760177,13.432098,6.25,4,11.766109,5.4265218,3.448559,3.7558262,33.35955,13.620449,7.0103908,3,0,0,1,9,24.932074,0,0,5.6825762,179.29199,35.35939,0,3.2444,0,56.840595,0,0,26.618963,0,0,111.12833,0,87.859482,7.0201201,23.862217,33.57106,0,2.7567475,26.894382,105.00145,5.2587838,85.102737,54.880001,1.0000726,252.61014,312.53131,2.38153,2.7033739,-137.52605,-708.96405,50.259441,-9.1891003,9.1891003,-1.40055,51.846966,6.9666429,3.6599007,39.955143,0.0009503304,-4.9722052,1.6521962,3.2457094,0.89607602,0.026325852,36.295242,2.7399457,-136.57816,-705.30157,38.530281,-9.0911398,9.0911398,-1.5579,0.47096047,5709.4414,4.2739978,2.7491484,-124.03776,-690.84003,36.99501,-9.07055,9.07055,-1.44864,469.33401,189.10028,280.23373,403.27252,66.061485,255.47449,378.59576,91.133446,123.12128,0.40291196,0.59708804,0.85924423,0.1407558,0.54433405,0.80666596,259.90668,1.3135971,6.7996953e-05,3.4591587,1.4122876,0.028524313,237.9375
mol1451,OC(c1ccccc1OC)(c1ccc(OC)cc1OC)c1ccc(OC)cc1OC,137,12,0.5,1,6,3.2156878,9.5885468,2139,56,18,56,77.451569,1.3830637,26,14,0.24137931,18,58,0,14,0.24137931,40,0,17.761957,15.273502,9.3388872,6.0534182,0,410.466,30,0,0,24,0,0,0,0,6,0,0,32,21.725405,17.189871,14.525284,8.4485083,0,0.37005648,6,154,1.9818921,2.4829235,-2.4829235,0.085162871,0.15096584,131.61391,148.92725,0,0,10.324173,0,0,61.274521,61.274521,0,0,0,0,20.286322,0.92942023,0.32934088,0.046774935,0.070579767,0.67065912,0.023804834,403.09018,142.83536,20.286322,30.610493,290.86533,10.324173,2.4820001,-2.4809999,2.4820001,-2.4809999,0.085012086,0.15114874,0.92942023,0.32934088,0.046774935,0.070579767,0.67065912,0.023804834,403.09018,142.83536,20.286322,30.610493,290.86533,10.324173,0.085012086,0.15114874,24.638672,11.227654,5.0101776,19.19873,8.6685896,3.8430822,5.5475302,64.388618,38.003384,11.512356,1,0,0,1,19,0,0,0,0,343.00272,54.811378,13.566921,4.3253002,80.384666,0,0,0,9.5567245,176.91934,0,176.43184,0,26.21714,11.43038,0,80.384666,0,35.773865,0,176.43184,0,176.91934,66.379997,0.72364265,433.70068,567.22192,4.9949999,3.1150358,-232.0217,-1988.8989,-138.13391,-8.6708403,8.6708403,0.51978999,138.15118,30.750328,0.14865614,84.878571,0.060281999,-5.328208,2.5304329,12.131691,1.0923055,7.7998776,84.729912,2.6963539,-232.71161,-1963.0145,-129.00861,-8.5758305,8.5758305,0.24604,0.86083233,5915.1294,3.7961516,2.7038317,-216.96768,-1962.0531,-134.69301,-8.7204704,8.7204704,0.35166001,668.21106,543.66064,124.55042,633.56531,34.645748,1349.3656,309.00961,419.1102,1040.3561,0.81360614,0.18639384,0.94815147,0.051848516,2.0193706,0.46244311,439.60397,1.0051203,0.32837301,3.0812762,2.4914804,1.7656895,408.375
mol3776,Brc1[nH0][nH0](c2N=CN(N)C(=O)c21)C1CCCCC1,253.5,9,0.44444445,0.80000001,5,2.8586361,8.0589809,560,30,5,32,57.033642,1.7823013,14,2,0.05882353,5,34,2,2,0.05882353,27,0,11.428648,6.6902347,6.8798242,3.5664966,1,312.17099,18,0,1,11,0,0,0,5,1,0,0,20,12.698306,7.1293921,8.6815405,3.8164966,0,0.53921634,5.321928,98,1.746156,1.5982141,-1.5982141,0.17517741,0.16606686,42.653858,7.4113464,51.692097,11.190562,0,12.949531,0,61.027477,26.103939,0,9.4210396,16.072159,13.566921,0,0.83105719,0.50058341,0.1175739,0.16894281,0.49941659,0.0513689,209.50032,126.19154,29.63908,42.588612,125.8974,12.949531,1.602,-1.596,1.602,-1.596,0.17478152,0.16604011,0.83105719,0.50058341,0.1175739,0.16894281,0.49941659,0.0513689,209.50032,126.19154,29.63908,42.588612,125.8974,12.949531,0.17478152,0.16604011,13.005,5.1747918,2.2843544,11.448442,4.5191422,1.9831514,2.8742852,38.047104,20.852898,6.9673729,4,0,0,1,9,28.670536,0,0,0,156.36594,30.883312,21.480953,2.3089001,32.774666,26.700153,16.78553,0,27.047791,16.78553,0,2.626277,98.323997,48.282013,7.1392899,23.862217,38.226898,0,7.1675434,37.728863,94.342026,5.2587838,62.739624,76.510002,0.93759036,252.08893,332.95032,1.883,3.5923791,-143.40659,-884.78534,76.579727,-9.3158197,9.3158197,-0.54742002,29.247263,8.0940781,-0.98516494,23.554873,0.00064440566,-1.9435066,0.10960899,3.0709617,0.44377029,-5.5829024,24.540037,3.1397359,-143.5154,-882.82135,32.536751,-9.5155001,9.5155001,-0.65439999,0.36043265,3371.4177,3.2863212,2.9680407,-129.03931,-860.80792,50.02813,-9.31143,9.31143,-0.73745,480.64108,302.23889,178.40219,420.08585,60.555222,484.18671,284.72989,123.8367,199.4568,0.62882453,0.3711755,0.87401158,0.12598844,1.0073769,0.59239608,278.42761,1.254171,0.10053083,3.2162855,1.3331403,1.0197747,248.90625
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mol1705,ClCC(=O)c1ccc(cc1)C(=O)C(Cl)Cl,147,9,0.44444445,0.80000001,5,2.9414163,7.4831023,394,21,6,22,38.481842,1.7491747,7,4,0.18181819,6,22,2,4,0.18181819,14,0,9.8120346,5.5938582,5.482935,2.9635956,1,265.52298,15,0,0,10,3,0,0,0,2,0,0,15,11.422285,6.4222851,7.0577493,4.0412416,0,0.56650949,4.9068904,70,2.3740849,1.0910056,-1.0910056,0.17914297,0.26654094,4.4170794,40.870224,0,20.194401,0,0,0,0,108.18351,29.581947,0,0,27.133842,0,0.88222188,0.7157678,0.11777812,0.11777812,0.28423223,0,203.24716,164.89929,27.133842,27.133842,65.481705,0,1.089,-1.0930001,1.089,-1.0930001,0.17906336,0.2662397,0.88222188,0.7157678,0.11777812,0.11777812,0.28423223,0,203.24716,164.89929,27.133842,27.133842,65.481705,0,0.17906336,0.2662397,13.066667,5.915,3.5,13.032876,5.8985548,3.4897161,5.1250091,30.411551,10.828449,6.2033253,2,0,0,0,11,27.133842,0,0,0,181.34755,16.917038,0,3.0945001,0,11.375222,5.0408592,19.183437,54.095581,0,0,70.572739,0,117.44593,6.1317,47.724434,0,0,11.412009,0,70.572739,30.558659,117.44593,34.139999,0.95921743,230.381,276.8121,3.01636,3.5653646,-136.08578,-639.16614,-60.817371,-10.58422,10.58422,-1.43187,40.924767,5.055779,2.3722744,29.240522,0.0086938748,-3.4544346,1.5347644,2.2614536,0.28176907,2.8235533,26.868248,3.6654556,-133.78595,-633.59326,-66.62513,-10.31833,10.31833,-1.2298501,0.91877311,3905.5654,3.8352253,3.6033654,-122.7003,-621.81519,-60.08778,-10.55712,10.55712,-1.38261,436.48474,130.13857,306.34619,385.5719,50.912849,141.7209,334.83636,176.20761,193.11548,0.29815146,0.70184851,0.88335711,0.11664291,0.32468694,0.76712042,243.97183,1.2537606,0.033718828,2.8856573,1.3767587,0.52988422,211.78125
mol3542,O=C1Nc2cc(CC(=O)O)c(cc2CC1)C=CC(=O)O,234,10,0.5,1,5,3.0892906,8.363059,820,28,6,33,53.446682,1.6195964,13,6,0.17647059,6,34,4,7,0.20588236,24,0,10.549893,7.9307213,6.0391836,4.4795976,0,275.25998,20,0,0,14,0,0,0,1,5,0,0,21,14.698306,8.9911995,9.4523973,5.7491498,0,0.48464775,5.3923173,100,1.9770224,2.0040593,-2.0040593,0.14172518,0.16517563,53.248085,25.762857,0,8.6190128,33.597878,29.416998,0,52.091644,0,0,0,0,40.700764,15.671971,0.53923827,0.41860488,0.21756361,0.46076173,0.58139515,0.24319813,139.7216,108.46438,56.372734,119.38761,150.64484,63.014874,2.0039999,-2.0050001,2.0039999,-2.0050001,0.14171657,0.16508728,0.53923827,0.41860488,0.21756361,0.46076173,0.58139515,0.24319813,139.7216,108.46438,56.372734,119.38761,150.64484,63.014874,0.14171657,0.16508728,16.371881,7.3198571,4.7647057,11.918928,5.2320766,3.3601465,3.1180375,38.418308,17.745691,7.0786839,5,0,0,5,10,13.566921,0,0,5.6825762,117.28508,49.066082,54.267685,1.29614,0,38.760464,71.586647,50.770454,9.5567245,37.736813,0,52.929554,36.511589,2.7567475,7.1402302,71.586647,0,50.770454,9.5567245,20.767498,109.53477,38.392895,0,103.7,0.80633062,259.10922,341.3736,1.223,6.304791,-163.96222,-986.52747,-176.56821,-9.2278099,9.2278099,-0.64748001,44.376789,7.1348944,-5.3587728,26.192152,0.25801399,-14.714196,0.49984294,3.0222294,0.82577616,7.2696576,31.550924,6.0376525,-164.45349,-974.56305,-179.11502,-9.2517004,9.2517004,-0.73992002,0.95060933,3633.3528,3.6331408,6.0819473,-151.36343,-967.33533,-186.87115,-9.0686302,9.0686302,-0.66435999,475.79712,291.19113,184.606,236.0692,239.72792,583.547,370.13504,106.58511,213.41196,0.6120069,0.3879931,0.49615517,0.50384486,1.2264618,0.77792621,276.04651,1.1153301,0.058884073,3.0552721,1.8506652,0.74139363,246.79688
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mol1485,N=1N(CC=1c1ccccc1)c1ccccc1,138,10,0.5,1,5,3.076339,7.652801,482,20,12,28,36.283421,1.2958364,12,2,0.06666667,12,30,1,2,0.06666667,17,0,8.8750362,7.9806094,5.3883619,4.4249206,0,208.26399,16,0,0,14,0,0,0,2,0,0,0,18,10.794683,9.5102253,7.932653,6.3745747,0,0.58587331,5.1699252,84,1.4363194,0.91464466,-0.91464466,0.086921036,0.21346331,6.6995511,71.076508,0,0,0,0,0,26.718348,98.03923,0,9.4210396,0,0,0,1,0.63305336,0,0,0.36694664,0,211.95468,134.17862,0,0,77.776062,0,0.91600001,-0.91500002,0.91600001,-0.91500002,0.087336242,0.21311475,1,0.63305336,0,0,0.36694664,0,211.95468,134.17862,0,0,77.776062,0,0.087336242,0.21311475,11.111111,5.1041665,2.4882812,7.5352058,3.362097,1.6033288,1.5833809,34.841515,15.098484,6.5065899,1,0,0,0,12,9.4210396,0,0,0,180.59299,13.399102,0,2.9109001,3.0017917,2.7567475,0,18.439579,3.185575,16.663008,0,176.43184,0,2.7567475,6.6767001,0,16.663008,3.0017917,3.185575,2.7567475,176.43184,21.196325,0,15.6,0.68205267,211.95468,305.34885,3.03,2.3536181,-102.64983,-598.94434,149.51871,-8.31563,8.31563,-0.48800999,59.28054,27.046967,-0.19600222,30.408455,0.00033506969,-1.3856834,-2.5410218,3.6079054,0.055074587,0.75790232,30.604456,2.3724556,-102.8097,-596.1972,111.1431,-8.2897196,8.2897196,-0.56975001,0.39871347,2601.9377,3.5346088,2.5097702,-93.867737,-582.80457,123.06762,-8.5169096,8.5169096,-0.72359997,445.36484,248.79309,196.57175,445.36484,0,227.89447,179.86314,52.221348,48.031326,0.55862761,0.44137239,1,0,0.5117029,0.40385574,244.62073,0.91588646,0.0042924834,3.7032745,1.4336325,0.24262761,227.39062
mol2853,O=C(N)c1[nH0]c2ccccc2[nH0]c1,195,7,0.42857143,0.75,4,2.5712812,7.0909653,238,18,10,20,33.502865,1.6751432,7,2,0.095238097,11,21,1,2,0.095238097,9,0,6.766777,4.8867512,3.7878439,2.3660254,0,173.175,13,0,0,9,0,0,0,3,1,0,0,14,9.2591486,5.8449349,6.2708569,3.3914115,0,0.64772749,4.8073549,66,1.9373349,1.3083199,-1.3083199,0.20586869,0.27864999,0,51.471947,6.6995511,17.238026,0,12.949531,0,24.509808,24.509808,0,0,5.6825762,19.249496,6.6511192,0.73643327,0.47704735,0.18692498,0.2635667,0.52295268,0.076641738,124.42914,80.602806,31.583193,44.532722,88.359055,12.949531,1.308,-1.309,1.308,-1.309,0.2056575,0.27883881,0.73643327,0.47704735,0.18692498,0.2635667,0.52295268,0.076641738,124.42914,80.602806,31.583193,44.532722,88.359055,12.949531,0.2056575,0.27883881,9.5510206,4.0221605,2.0833333,6.1510568,2.4831579,1.2402346,1.1749265,24.60955,10.590449,4.8665023,3,0,0,1,5,24.932074,0,0,17.742489,83.533485,33.048183,0,0.72869998,32.897186,38.829842,0,0,26.618963,0,0,92.075371,0,0,4.8055902,23.862217,33.57106,0,2.7567475,37.185463,87.787094,5.2587838,0,68.870003,0.7765159,168.96187,223.01538,0.18652999,3.2912242,-94.911911,-470.27539,34.714352,-9.7394896,9.7394896,-1.08526,42.65995,7.3915825,2.7343366,30.578678,0.00018489183,-4.5678229,1.3343737,2.5194802,0.8644284,0.83565015,27.844341,3.1355655,-95.064697,-470.53146,22.11302,-9.5803299,9.5803299,-1.16053,0.46072772,1219.0005,2.6531348,3.1996057,-84.715508,-454.86572,22.2939,-9.7476902,9.7476902,-1.22821,359.25497,214.90422,144.35075,269.48749,89.767494,281.09473,188.95514,70.553467,92.13958,0.59819412,0.40180585,0.75012875,0.24987125,0.78243792,0.52596384,185.21783,1.0552413,3.262937e-05,2.8084044,1.3438579,0.016042203,164.10938
mol1893,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)C,155,16,0.5,1,8,3.7367303,10.13266,4134,84,6,45,82.159653,1.82577,8,12,0.26666668,6,45,2,12,0.26666668,37,0,17.051294,9.3094015,8.6923132,4.5713673,0,581.22198,37,0,0,17,0,17,0,1,2,0,0,37,29.844934,10.137828,16.053549,5.5823517,0,0.30337483,6.2094536,204,3.3632574,4.2223811,-4.2223811,0.10902299,0.076033026,21.704248,17.061544,0,17.077532,0,0,37.627407,67.767296,0,0,202.44681,0,27.133842,0.13689101,0.83400124,0.76091725,0.069754049,0.16599876,0.23908275,0.096244715,326.05743,297.48483,27.270733,64.89814,93.470734,37.627407,4.223,-4.223,4.223,-4.223,0.1089273,0.076012313,0.83400124,0.76091725,0.069754049,0.16599876,0.23908275,0.096244715,326.05743,297.48483,27.270733,64.89814,93.470734,37.627407,0.1089273,0.076012313,35.027027,10.43787,5.4982166,28.583738,8.4671822,4.4410219,6.5411811,47.427345,31.772655,8.3441801,2,0,0,1,31,27.133842,0,0,5.6825762,321.97565,28.107601,0,6.8371,0,49.485172,23.862217,0,27.047791,0,0,70.572739,0,290.40469,8.5760202,47.724434,254.32193,20.528027,3.185575,20.767498,70.572739,10.946395,33.326015,46.169998,1.237554,390.95557,469.65384,8.8121996,0.43215042,-493.59039,-3445.4893,-827.00458,-9.6312704,9.6312704,-1.22008,64.738251,10.454668,5.4687195,37.107655,0.03294383,3.3095438,1.368221,3.1152477,2.102469,12.659519,31.638935,1.2141968,-489.46609,-3368.8782,-775.97888,-9.71311,9.71311,-1.90323,0.17002365,12342.262,4.6081476,0.96266818,-449.93506,-3310.0889,-879.61365,-9.6651697,9.6651697,-1.66356,634.7868,151.40622,483.38055,577.68011,57.106678,639.38849,2041.3162,331.97433,1401.9276,0.23851508,0.76148492,0.91003799,0.089961983,1.0072492,3.2157509,398.58859,1.6801358,0.047409698,4.4118881,2.0869122,0.96063435,345.9375
mol966,O=C1C(C)(C)C(=O)C1(C)C,114,4,0.25,0.33333334,3,1.8889222,6.3680511,104,14,0,22,29.087946,1.3221793,12,4,0.18181819,0,22,2,4,0.18181819,20,0,6.8164964,6,3.4082482,3,0,140.18199,10,0,0,8,0,0,0,0,2,0,0,10,8.1547003,6.1547008,4.309401,3.1547005,0,0.72192812,4.321928,56,2.8145845,0.77552241,-0.77552241,0.20464508,0.38086051,51.184631,0,0,16.917038,0,0,0,74.990707,0,0,0,0,27.133842,0,0.84060127,0.59993434,0.15939872,0.15939872,0.40006569,0,143.09238,102.12455,27.133842,27.133842,68.101669,0,0.77200001,-0.77399999,0.77200001,-0.77399999,0.20595855,0.38113695,0.84060127,0.59993434,0.15939872,0.15939872,0.40006569,0,143.09238,102.12455,27.133842,27.133842,68.101669,0,0.20595855,0.38113695,8.1000004,1.7777778,0.77777779,6.6326399,1.4197037,0.60844445,0.94163835,23.685516,15.034484,3.8372231,2,0,0,0,6,27.133842,0,0,0,117.6338,16.917038,0,1.1906,0,11.375222,47.724434,0,0,0,0,0,0,133.30406,3.7576001,47.724434,0,0,0,0,0,11.375222,133.30406,34.139999,0.70873779,170.22623,197.79106,1.976,0.046497311,-79.346748,-393.30811,-63.21426,-10.11926,10.11926,0.41510999,6.9862499,2.0910552,0.10054795,4.7319121,1.5028942e-06,-1.0180597,-0.96126801,1.2057668,0.031275332,-0.081217416,4.6313643,0.0048989793,-79.680481,-391.3974,-76.163483,-10.44809,10.44809,0.29602,0.0010699038,593.40833,2.0574567,0.020712316,-74.610298,-385.81754,-82.901093,-10.31205,10.31205,0.34248,330.97586,195.59834,135.37752,264.68011,66.295761,151.00192,104.7822,60.220825,46.219723,0.59097463,0.40902534,0.79969609,0.20030391,0.45623243,0.31658563,181.62306,0.94131231,0.23350447,1.9195575,1.3306301,0.92757428,148.92188
mol4009,O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)C(=O)NCCc1[nH0][nH0](C)c2[nH0]c[nH0]c(N)c21,280.5,13,0.46153846,0.85714287,7,3.586601,9.3098259,2227,45,15,42,78.961365,1.8800324,14,9,0.20454545,16,44,3,9,0.20454545,25,0,14.525488,8.7236147,7.9175057,3.5856042,0,386.328,28,0,0,15,0,0,0,8,5,0,0,30,20.421921,9.8614426,13.273765,4.6910715,0,0.38983503,5.9068904,146,1.5017089,2.8014362,-2.8014362,0.099345878,0.12551308,99.49984,44.223759,53.930901,19.809576,0,26.348633,0,0,0,0,9.4210396,11.365152,88.080139,0.13689101,0.64306939,0.30895209,0.28224966,0.35693064,0.69104791,0.074680962,226.88512,109.00322,99.582176,125.93082,243.81271,26.348633,2.7980001,-2.8010001,2.7980001,-2.8010001,0.099356681,0.1256694,0.64306939,0.30895209,0.28224966,0.35693064,0.69104791,0.074680962,226.88512,109.00322,99.582176,125.93082,243.81271,26.348633,0.099356681,0.1256694,22.68,9.8712816,5.3890305,15.823056,6.7872343,3.6670473,3.8355281,48.545101,23.394897,9.3021641,4,0,0,2,11,34.353111,0,0,23.425066,154.69661,123.2914,0,1.09357,50.90794,71.440651,0,120.30959,29.804539,18.868406,0,74.003357,0,40.738602,9.6785402,38.033447,52.010635,119.88077,5.9423227,12.129689,121.48067,23.698362,32.897186,190.36,0.8771677,352.81592,440.42661,0.19453,3.9622152,-232.5018,-1578.7805,111.36961,-9.1833801,9.1833801,-2.1275201,56.567394,14.497397,-14.487753,35.312286,0.052390922,-12.527565,1.8634288,3.5086827,2.3869247,1.3332069,49.800041,4.1548467,-233.08995,-1561.1022,87.156647,-9.5848103,9.5848103,-1.98659,1.0000581,9415.0117,4.9366498,3.8860884,-206.06784,-1535.8788,45.904839,-9.1374397,9.1374397,-2.14818,615.12122,382.02164,233.09956,368.97318,246.14806,1068.8966,652.91187,148.92207,415.98468,0.62105101,0.37894899,0.59983814,0.40016186,1.7377007,1.0614362,369.5882,1.1939249,0.071049184,4.390811,1.6374522,1.1703731,323.57812
mol2687,O=C(O)CC(C)CCC(=NO)C(C)C,186.5,8,0.5,1,4,2.9296422,7.2876663,353,15,0,33,47.780216,1.4478853,19,11,0.34375,0,32,2,12,0.375,30,0,9.0259104,7.276021,4.8956671,4.0443292,1,201.26599,14,0,0,10,0,0,0,1,3,0,0,13,11.137828,7.4307213,6.4684329,4.1983771,0,0.56466961,4.7004399,58,3.6924183,1.2808882,-1.2808882,0.20286253,0.25861794,87.91243,0,0,0,20.648346,14.708499,0,17.402626,56.243034,10.885262,0,0,24.733065,7.7675405,0.71761453,0.48702097,0.13524967,0.28238544,0.51297903,0.14713578,172.44334,117.03152,32.500603,67.857452,123.26927,35.356846,1.284,-1.281,1.284,-1.281,0.20249221,0.25839189,0.71761453,0.48702097,0.13524967,0.28238544,0.51297903,0.14713578,172.44334,117.03152,32.500603,67.857452,123.26927,35.356846,0.20249221,0.25839189,14,7.3125,7.04,12.191621,6.2949376,6.00704,5.4818211,33.775066,21.728933,5.5258355,4,0,0,3,8,10.885262,0,0,0,140.06792,21.408051,44.099365,2.3636,0,10.502212,49.46632,25.385227,8.8215923,19.399862,0,0,56.605217,99.978043,5.5552602,23.862217,19.399862,59.810921,0,0,56.605217,10.502212,99.978043,69.889999,0.70685893,240.3008,284.73291,1.985,4.1194916,-117.55321,-664.09766,-133.12291,-10.13508,10.13508,0.92704999,18.752529,6.3480926,-0.8788051,15.113438,0.01225242,-4.6388774,0.37891155,2.066359,0.078220293,-5.1665239,15.992243,4.0941291,-118.05415,-658.35718,-122.7811,-10.3094,10.3094,0.64972001,0.57085478,2319.5181,3.3947961,4.0214248,-109.33839,-651.36359,-124.4774,-10.38897,10.38897,0.59302998,437.6189,293.72897,143.88992,302.24005,135.37885,377.14801,184.323,149.83905,192.825,0.67119807,0.3288019,0.69064671,0.30935326,0.86181837,0.42119524,255.2243,0.96966451,0.11994802,3.0160456,1.2643437,1.0445625,207.5625
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mol414,O=C(c1ccccc1)C1=Nc2ccccc2C1(C)C,82.5,9,0.44444445,0.80000001,5,2.9272316,8.2154722,655,32,12,34,44.883511,1.3201032,15,4,0.11111111,12,36,2,4,0.11111111,22,0,11.051615,10.196153,6.3893714,5.7380338,0,249.31299,19,0,0,17,0,0,0,1,1,0,0,21,13.457819,11.750712,9.1041899,7.7103434,0,0.51875818,5.3923173,104,1.7332215,1.1416168,-1.1416168,0.18218645,0.2499442,27.800856,51.787575,0,0,8.458519,0,0,14.463444,135.53459,0,0,5.6825762,13.566921,0,0.89231008,0.65779698,0.074815042,0.1076899,0.34220302,0.032874856,229.58646,169.24753,19.249496,27.708015,88.046951,8.458519,1.141,-1.141,1.141,-1.141,0.18229623,0.24978089,0.89231008,0.65779698,0.074815042,0.1076899,0.34220302,0.032874856,229.58646,169.24753,19.249496,27.708015,88.046951,8.458519,0.18229623,0.24978089,13.959184,5.4131112,2.4921579,9.5810661,3.6299412,1.6409315,1.8304583,41.823895,18.676105,7.6641994,2,0,0,0,14,19.249496,0,0,0,205.51044,21.857622,0,3.9331999,0,8.4443588,0,0,30.233366,16.78553,0,158.78867,0,69.408775,7.7335501,23.862217,16.78553,0,6.37115,2.7567475,158.78867,8.4443588,66.652031,29.43,0.6873346,257.29446,362.72437,4.1750002,3.1532042,-126.12032,-842.36011,52.392921,-9.32759,9.32759,-0.60654998,62.806873,17.275618,2.1159322,35.854977,0.017397787,0.075715169,-0.52844858,3.745275,0.27642453,6.4420538,33.739044,3.2331276,-126.33076,-835.08453,37.456032,-9.2247,9.2247,-0.61132002,0.57291883,2633.9194,3.25034,3.1195292,-117.07705,-825.01843,33.336819,-9.5324497,9.5324497,-0.65109998,478.57629,263.61063,214.96568,439.21768,39.358627,300.77972,245.27585,48.644928,55.503864,0.55082256,0.44917744,0.91775894,0.082241073,0.62848854,0.51251149,283.79352,0.96562767,0.11417942,3.1167443,1.6119986,1.0531617,258.1875
mol2199,FC(F)(F)C(C(=O)Nc1ccc(cc1)C(=O)OCC)C(F)(F)F,166,12,0.5,1,6,3.4153109,8.732233,1292,34,6,34,66.549606,1.9573414,11,9,0.2647059,6,34,2,9,0.2647059,26,0,11.58639,7.5938582,6.1794405,3.6444993,0,343.22299,23,0,0,13,0,6,0,1,3,0,0,23,17.836498,8.4222851,10.463562,4.5841169,0,0.42622864,5.523562,114,2.5749085,2.3954201,-2.3954201,0.17099369,0.13584717,21.704248,44.808994,0,8.6190128,12.949531,14.708499,18.091003,67.767296,0,0,71.451813,0,27.133842,2.6406472,0.73946166,0.58298802,0.10271496,0.26053834,0.41701195,0.15782338,214.35136,168.99359,29.774488,75.523521,120.88129,45.749035,2.398,-2.3989999,2.398,-2.3989999,0.17097582,0.13547312,0.73946166,0.58298802,0.10271496,0.26053834,0.41701195,0.15782338,214.35136,168.99359,29.774488,75.523521,120.88129,45.749035,0.17097582,0.13547312,21.043478,8.3927336,6.4280496,16.513275,6.5082426,4.9399724,4.6727128,37.062721,23.735277,6.8269453,2,0,0,1,16,27.133842,0,0,5.6825762,208.6608,36.861336,0,3.5425999,0,46.534031,34.862103,20.926258,31.458588,0,0,70.572739,0,125.84344,6.6628199,58.724319,89.760681,19.929829,3.185575,20.767498,70.572739,33.930508,33.326015,55.400002,0.98617709,289.87488,348.03381,2.8235199,5.1416292,-255.70476,-1422.8577,-404.47269,-9.5933704,9.5933704,-0.86238003,42.98193,9.4784184,-10.005965,24.501707,0.025571747,-8.2429113,0.66052037,1.8991343,1.1631719,6.4165769,34.507671,5.3446298,-254.49535,-1404.1627,-376.02219,-9.7096996,9.7096996,-0.97223997,0.85898739,6437.5684,4.3308458,5.2616644,-234.03706,-1371.7498,-409.23114,-9.5507898,9.5507898,-0.95361,520.49268,224.08583,296.40686,450.34515,70.147537,537.35779,711.08008,72.321037,173.72226,0.43052638,0.56947362,0.86522859,0.13477141,1.0324023,1.3661673,297.10217,1.3207234,0.023089001,4.3320742,1.3290868,0.65826148,259.875
mol1229,Clc1ccc(cc1)c1o[nH0]c(c1[S+2]([O-])([O-])c1ccccc1)C(=O)c1sccc1,126,11,0.45454547,0.83333331,6,3.2517772,9.369627,1863,46,22,40,73.419014,1.8354753,12,5,0.11627907,22,43,1,5,0.11627907,20,0,16.591793,10.928204,10.862992,5.9373927,0,429.90399,28,0,0,20,1,0,0,1,4,0,2,31,19.725405,13.104083,13.4812,8.5244045,0,0.39893496,5.9541965,152,1.5709885,2.4031842,-2.4031842,0.14031756,0.19399992,35.503479,46.919247,0,19.760618,8.458519,19.342672,4.1846013,53.204216,108.25452,14.230966,0,0,13.566921,37.918884,0.76899731,0.62869483,0.14248392,0.23100272,0.37130517,0.088518791,277.87305,227.17551,51.485802,83.471596,134.16914,31.985792,2.404,-2.404,2.404,-2.404,0.14018303,0.19384359,0.76899731,0.62869483,0.14248392,0.23100272,0.37130517,0.088518791,277.87305,227.17551,51.485802,83.471596,134.16914,31.985792,0.14018303,0.19384359,21.240376,9.0133333,4.396462,17.304888,7.2842941,3.5327299,4.5019245,55.489517,25.168484,11.239804,4,0,0,0,19,56.468704,0,0,0,260.30264,36.03175,0,5.1465998,0,73.455894,6.8792672,0,27.977365,12.835588,0,222.02605,0,70.426331,10.69343,81.768028,19.596598,3.1014678,4.115149,12.135002,209.89104,5.6876111,77.305595,77.239998,0.8749069,361.34464,491.37112,4.52,5.5472913,-215.57227,-1597.4624,43.378681,-9.74681,9.74681,-1.17616,48.487957,11.364245,-5.4087176,29.629679,0.088529043,-13.093045,-1.433412,3.823998,0.61435729,5.0149169,35.038399,7.4447761,-217.85086,-1578.0962,135.22337,-9.8937998,9.8937998,-1.61555,2.0917785,7357.2026,4.136858,5.4366221,-198.36443,-1552.1349,39.83696,-9.5686903,9.5686903,-1.27345,610.05969,297.70145,312.35825,518.66949,91.390198,715.67432,750.90924,14.656789,35.234921,0.48798743,0.5120126,0.85019469,0.14980534,1.1731217,1.2308782,390.86487,1.1988608,0.10946253,3.5813792,1.9603391,1.1849037,358.59375
mol1224,O=C(OCC1OC(Oc2ccc(C)cc2)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C,125.5,12,0.5,1,6,3.3726404,9.678216,2552,45,6,57,84.805351,1.4878132,26,16,0.27586207,6,58,4,16,0.27586207,48,0,17.985743,13.903259,9.6029549,6.0629487,1,438.42899,31,0,0,21,0,0,0,0,10,0,0,32,23.129028,14.886387,14.561459,7.2613263,0,0.35309514,6,152,2.2889237,3.2093661,-3.2093661,0.080866426,0.10596628,138.9715,70.329056,19.619715,11.154908,0,58.833996,0,43.257484,26.718348,0,0,0,54.267685,15.022536,0.70759594,0.31783187,0.15813358,0.29240406,0.68216813,0.13427047,310.05103,139.26605,69.290222,128.12422,298.90918,58.833996,3.2079999,-3.2079999,3.2079999,-3.2079999,0.081047378,0.10598504,0.70759594,0.31783187,0.15813358,0.29240406,0.68216813,0.13427047,310.05103,139.26605,69.290222,128.12422,298.90918,58.833996,0.081047378,0.10598504,27.246094,13.032024,9.042676,22.250189,10.566556,7.2936072,7.584125,62.31662,43.751381,10.792663,5,0,0,0,16,56.771439,0,0,0,283.08582,79.811295,0,1.45692,10.999887,30.981857,184.84941,20.926258,3.185575,0,0,70.572739,0,171.8735,10.3763,150.4483,10.999887,0,42.830101,0,70.572739,51.908115,166.63008,123.66,0.79700571,438.17523,550.09515,1.24322,5.9234419,-271.07761,-2220.1445,-382.63525,-9.1841297,9.1841297,0.19073001,89.155754,35.742069,-4.3316846,40.412212,0.087235779,-3.8382251,0.96410578,5.1686707,0.41400132,6.7814579,44.743896,5.1576104,-272.0856,-2181.6301,-357.67389,-9.0865898,9.0865898,-0.04349,1.1990231,7817.2153,4.2225657,5.3919406,-252.64479,-2187.9482,-387.36844,-9.2612,9.2612,0.095389999,703.71228,460.84305,242.86925,511.06348,192.64882,1478.3845,779.12457,217.9738,699.25995,0.65487421,0.34512576,0.7262392,0.2737608,2.1008365,1.1071634,461.99661,1.0893492,0.1340308,3.4485404,2.7302837,1.2625182,402.46875
mol3727,s1cc[nH0]c1NC=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O,248,12,0.5,1,6,3.3312223,9.12537,1592,44,11,39,72.173576,1.8506044,13,5,0.11904762,11,42,5,6,0.14285715,26,0,14.371548,9.5414515,8.5128145,3.9493587,0,367.38901,26,0,0,17,0,0,0,5,3,0,1,29,18.258783,11.1459,12.575387,5.5580783,0,0.42228913,5.8579812,142,1.480917,2.4298463,-2.4298463,0.1131378,0.14747597,54.989304,62.599476,15.318564,28.379631,10.324173,25.899061,0,29.00082,50.995678,0,9.4210396,3.8753545,32.953308,7.7675405,0.75621837,0.40423548,0.1345188,0.2437816,0.59576452,0.1092628,250.70451,134.01373,44.596203,80.819435,197.51021,36.223236,2.4300001,-2.4289999,2.4300001,-2.4289999,0.11316872,0.14738576,0.75621837,0.40423548,0.1345188,0.2437816,0.59576452,0.1092628,250.70451,134.01373,44.596203,80.819435,197.51021,36.223236,0.11316872,0.14738576,19.322235,8.1632652,3.6800001,13.997875,5.8314419,2.6025085,3.1395307,49.39431,23.027691,9.6285744,5,0,0,3,12,42.237457,0,0,15.103616,181.90324,60.923309,13.566921,1.8704,21.012543,48.070595,47.724434,25.385227,3.185575,55.931343,0,126.06089,0,34.535183,9.8798199,47.724434,33.448536,46.39777,9.5567245,26.511673,120.81746,13.274315,64.174873,106.92,0.83491957,331.52396,440.02921,1.145,8.9110222,-196.95567,-1401.3251,63.546558,-8.4597301,8.4597301,-1.0134799,85.570526,30.163004,0.1546499,40.025806,0.014943347,-11.015023,0.26854253,3.5339179,0.78644758,11.564315,39.871155,8.3077011,-198.84682,-1394.1764,15.87741,-8.6997805,8.6997805,-1.04247,1.4096087,5526.3794,3.8784418,8.1870251,-177.35176,-1361.613,24.17527,-8.4249296,8.4249296,-1.23883,585.93829,373.69147,212.24678,449.89102,136.04723,908.07031,515.54742,161.4447,392.52286,0.63776594,0.36223403,0.76781303,0.23218697,1.5497713,0.87986648,345.77515,1.1565046,0.19993444,3.4146883,2.0844984,1.5268447,317.67188
mol456,N(Nc1ccccc1)=C(C)Cc1ccccc1,85,11,0.45454547,0.83333331,6,3.2458289,7.8301878,612,19,12,33,41.861649,1.2685348,16,5,0.14705883,12,34,1,6,0.17647059,21,0,9.9278231,8.9806099,5.7256875,5.0284739,1,224.30699,17,0,0,15,0,0,0,2,0,0,0,18,11.924439,10.510225,8.3433371,7.0268402,0,0.54234898,5.1699252,80,1.581718,1.0212011,-1.0212011,0.15161948,0.20044895,43.427345,42.653858,0,8.6190128,0,0,0,45.466026,98.03923,0,3.8753545,9.4210396,0,0,0.96254086,0.62346119,0.037459124,0.037459124,0.37653881,0,242.08083,156.80165,9.4210396,9.4210396,94.700218,0,1.022,-1.02,1.022,-1.02,0.15166341,0.2009804,0.96254086,0.62346119,0.037459124,0.037459124,0.37653881,0,242.08083,156.80165,9.4210396,9.4210396,94.700218,0,0.15166341,0.2009804,13.432098,7.4380164,5.0176001,9.3428564,5.044229,3.334316,2.7722063,39.268688,18.151312,7.1830287,1,0,0,1,13,9.4210396,0,0,9.4210396,205.51044,13.399102,0,3.7170701,0,20.644976,0,0,3.185575,35.531414,0,176.43184,0,36.082764,7.3319702,0,16.663008,0,3.185575,20.644976,195.30025,2.7567475,33.326015,24.389999,0.65575653,251.50188,342.05832,3.9449999,1.8268752,-110.70558,-688.80109,82.151909,-8.1846104,8.1846104,0.33445001,53.384651,7.4435358,-0.46032959,34.749367,0.0090868464,-0.45955101,-0.03915029,3.2168701,0.29773131,8.0049419,35.209698,1.679229,-110.87539,-686.77856,78.250938,-8.2746696,8.2746696,0.14352,0.24852408,3115.0996,3.7266152,2.0760643,-101.7533,-672.81207,79.830093,-8.1280499,8.1280499,0.15751,492.95657,295.45847,197.49808,490.93588,2.0206766,301.95856,201.44804,97.960388,100.51051,0.59936005,0.40063992,0.99590093,0.0040990966,0.61254597,0.40865272,279.23672,0.9088729,0.083379947,3.6287742,1.4378371,1.0478299,246.79688
mol2727,O=C1NC(C)=C(C(=O)OCC)C(N1)c1ccc2OCOc2c1,188.5,10,0.5,1,5,3.0758398,8.6537848,996,35,6,38,63.208244,1.6633749,16,6,0.15000001,6,40,3,6,0.15000001,31,0,12.264856,9.2236147,6.9478121,4.022491,0,304.302,22,0,0,15,0,0,0,2,5,0,0,24,15.68987,10.154336,10.596556,5.0841169,0,0.46637034,5.5849624,116,1.7257276,2.2757621,-2.2757621,0.14105131,0.14368662,32.291866,54.428883,16.917038,38.439301,0,14.708499,17.440542,64.213699,12.254904,0,0,13.566921,13.566921,7.7850504,0.76517951,0.38999364,0.12225919,0.2348205,0.61000633,0.1125613,218.5457,111.3875,34.918892,67.067932,174.22614,32.14904,2.2750001,-2.277,2.2750001,-2.277,0.1410989,0.14361002,0.76517951,0.38999364,0.12225919,0.2348205,0.61000633,0.1125613,218.5457,111.3875,34.918892,67.067932,174.22614,32.14904,0.1410989,0.14361002,16.84375,7.2664361,3.5916824,13.248478,5.6453762,2.7655365,3.3996656,43.278687,26.475311,7.7888994,2,0,0,2,10,27.133842,0,0,11.365152,167.72594,63.276901,0,1.7018,58.021278,12.57542,34.862103,43.91037,3.185575,5.9423227,0,52.929554,3.9819686,101.0011,7.6417398,58.724319,21.999775,36.0215,23.596722,0,52.929554,56.48579,66.652031,85.889999,0.79669648,285.61362,381.95474,1.429,3.3843553,-180.21683,-1210.4277,-138.19406,-9.0658398,9.0658398,-0.21394999,45.987713,11.78075,-5.9325652,26.897814,0.13080695,-6.4146166,0.29641119,3.221487,0.82339346,3.6604431,32.830379,3.2209108,-180.7971,-1202.917,-156.47404,-9.0522203,9.0522203,-0.36583,0.48867807,3557.5093,3.4191694,3.3686633,-165.48743,-1187.1249,-152.86847,-9.1601496,9.1601496,-0.31501999,522.08911,353.21515,168.87396,407.82788,114.26124,803.56451,384.526,184.3412,419.03848,0.67654192,0.32345811,0.78114611,0.21885391,1.5391328,0.73651409,310.53906,1.1012342,0.15382341,2.848877,2.1789002,1.1173389,276.32812
mol2174,[S+2]([O-])([O-])(OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1)c1ccc(C)cc1,165,16,0.5,1,8,3.683913,9.5894156,2724,62,6,67,90.099243,1.3447648,36,6,0.084507041,6,71,1,6,0.084507041,64,0,19.917852,17.060114,13.574656,11.022457,0,444.63599,31,0,0,26,0,0,0,0,4,0,1,35,22.018297,17.81119,14.632631,12.004804,0,0.37643659,6.129283,182,1.2441043,1.8372599,-1.8372599,0.16188911,0.16155589,174.6084,17.061544,19.971302,0,0,4.1846013,0,115.07653,37.495354,0,0,32.016521,18.512018,0,0.86939675,0.48481187,0.1206144,0.13060327,0.51518816,0.0099888723,364.21313,203.10043,50.528542,54.713142,215.82585,4.1846013,1.839,-1.835,1.839,-1.835,0.16150081,0.16185287,0.86939675,0.48481187,0.1206144,0.13060327,0.51518816,0.0099888723,364.21313,203.10043,50.528542,54.713142,215.82585,4.1846013,0.16150081,0.16185287,22.775511,8.0452805,3.7686269,21.493565,7.5773048,3.5442421,5.2536545,75.872551,48.705452,12.316457,4,0,0,0,25,50.528542,0,0,0,317.4216,19.971302,0,5.6807199,0,53.859299,47.459427,0,20.82876,1.5507339,0,70.572739,169.81564,99.978043,11.99718,80.579315,0,19.193918,9.6542244,0,240.38838,5.6876111,108.5612,60.439999,0.7263571,418.92627,612.1452,5.5710001,5.5253086,-229.92786,-2080.9778,-171.7532,-9.9956398,9.9956398,-0.84430999,96.15239,24.705643,-4.2967205,53.116066,0.028846731,-8.057621,0.33540094,9.6529675,0.31649068,8.3134632,57.412785,5.5427737,-231.78699,-2051.313,27.566589,-10.29248,10.29248,-1.58939,1.7224398,12016.306,5.1985612,5.0798321,-216.72668,-2045.1729,-165.88188,-10.24324,10.24324,-0.68882,702.70331,494.48877,208.21457,610.12836,92.574944,909.36481,382.07373,286.2742,527.29108,0.70369494,0.29630509,0.86825883,0.13174115,1.2940949,0.54371983,463.6741,1.0028087,0.052339103,5.0215025,1.5194756,1.1488063,443.39062
mol3685,O=C(NCCNC(=O)c1ccccc1)c1ccccc1,244,13,0.46153846,0.85714287,7,3.4924695,8.2948647,1002,25,12,36,54.117302,1.5032583,16,7,0.1891892,12,37,2,7,0.1891892,23,0,11.004212,9.1877165,6.4367223,4.8213673,0,268.31598,20,0,0,16,0,0,0,2,2,0,0,21,14.208896,10.794683,9.7708569,6.7996597,0,0.48464775,5.3923173,94,1.539,1.8011516,-1.8011516,0.13996592,0.19448905,30.801729,59.715405,0,17.238026,0,25.899061,0,49.019615,73.529427,0,0,0,27.133842,0.27378201,0.81204289,0.52874088,0.096638121,0.18795712,0.47125915,0.091319002,230.3042,149.95667,27.407623,53.306686,133.65422,25.899061,1.804,-1.8,1.804,-1.8,0.13968958,0.19444445,0.81204289,0.52874088,0.096638121,0.18795712,0.47125915,0.091319002,230.3042,149.95667,27.407623,53.306686,133.65422,25.899061,0.13968958,0.19444445,16.371881,9.1065092,5.7315297,11.472034,6.2503705,3.8745465,3.5852232,42.632687,20.727312,7.9579778,2,0,0,2,14,27.133842,0,0,11.365152,203.10104,25.899061,0,1.8464,36.0215,10.517568,0,36.879158,54.095581,0,0,176.43184,0,0,7.7550402,47.724434,0,36.0215,6.37115,0,176.43184,47.396725,0,58.200001,0.71267301,283.61087,376.49243,2.1199999,6.2305202,-144.09013,-891.45001,-15.10743,-9.5606499,9.5606499,-0.15434,47.673431,4.124073,0.42088154,39.462181,0.070507467,-6.6245461,1.0338079,2.9277661,0.71309811,0.055096753,39.041302,5.9246736,-144.39586,-878.69659,-18.077749,-9.6832104,9.6832104,-0.22875001,0.78972811,5492.3472,4.5243449,5.8490763,-132.40656,-871.43854,-20.21846,-9.3539801,9.3539801,-0.26896,538.46704,319.69366,218.77341,476.15424,62.312813,576.72736,393.79211,100.92025,182.93523,0.59371072,0.40628931,0.8842774,0.11572261,1.0710541,0.73132074,305.29205,1.0159876,0.042159803,4.6435232,1.0588773,0.9534477,264.09375
mol2601,Oc1cc2c(cc1OC)CCN(C)C2C,182.5,8,0.5,1,4,2.6511703,7.5278888,340,25,6,32,45.49358,1.4216744,17,5,0.15151516,6,33,0,5,0.15151516,27,0,9.4489403,8.1462641,5.2318988,3.3742793,0,207.27299,15,0,0,12,0,0,0,1,2,0,0,16,10.999636,8.7151785,7.130229,4.1185918,0,0.59002918,5,78,2.0619774,1.1867076,-1.1867076,0.18321425,0.3010532,83.989799,25.592316,16.917038,0,10.324173,0,0,79.614571,0,0,0,0,0,10.271297,0.90915465,0.39648089,0.045306042,0.090845317,0.60351908,0.045539275,206.11372,89.885864,10.271297,20.595469,136.82333,10.324173,1.189,-1.1849999,1.189,-1.1849999,0.18250631,0.30126584,0.90915465,0.39648089,0.045306042,0.090845317,0.60351908,0.045539275,206.11372,89.885864,10.271297,20.595469,136.82333,10.324173,0.18250631,0.30126584,11.484375,4.47259,2.0978148,9.7078381,3.7317986,1.7317842,2.41518,35.159481,22.480518,5.944448,2,0,0,1,10,0,0,0,0,177.80795,19.420795,13.566921,2.0451701,36.385113,3.1243138,0,18.439579,6.37115,87.14946,0,35.286369,3.9819686,43.81287,5.95188,0,39.50943,0,20.839975,0,54.154774,18.439579,101.60707,32.700001,0.694067,226.7092,298.63544,2.043,2.1202486,-113.52832,-693.86749,-57.602379,-8.5052204,8.5052204,0.41057,49.127228,13.583083,1.1258013,36.541275,0.031868417,-1.5765691,0.87677974,3.9719412,0.064105615,-5.8777189,35.415474,1.8333868,-113.91051,-688.0072,-62.06776,-8.7043505,8.7043505,0.02988,0.52372599,1800.4271,2.9472461,2.071281,-105.53066,-679.95325,-66.851723,-8.6072798,8.6072798,0.31696999,419.70862,323.96729,95.741341,373.20175,46.50687,385.19708,113.45349,228.22594,271.74359,0.77188617,0.22811383,0.88919246,0.11080752,0.91777265,0.2703149,240.71332,0.95031679,0.063960396,2.9759798,1.5315126,0.75263697,218.10938
mol3451,ClC1c2ccccc2C1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],227.5,12,0.5,1,6,3.3740861,8.7450895,1260,35,12,32,62.167706,1.9427408,9,4,0.11764706,12,34,3,5,0.14705883,19,0,12.227329,7.6188021,6.922112,4.3927345,1,332.703,23,0,0,14,1,0,0,4,4,0,0,25,16.560114,8.9911995,10.986071,6.1161566,0,0.45137304,5.643856,122,1.5317783,1.7917026,-1.7917026,0.1656508,0.14417978,14.463444,61.13361,7.6657071,8.6190128,0,13.399102,0,14.463444,49.019615,29.581947,13.296394,0,67.862099,0,0.70926678,0.62333012,0.24279439,0.29073319,0.37666988,0.047938794,198.24318,174.2235,67.862099,81.2612,105.28088,13.399102,1.791,-1.789,1.791,-1.789,0.16582915,0.14421465,0.70926678,0.62333012,0.24279439,0.29073319,0.37666988,0.047938794,198.24318,174.2235,67.862099,81.2612,105.28088,13.399102,0.16582915,0.14421465,17.811199,7.4861112,3.6651394,13.2738,5.4985447,2.6624644,3.1733298,40.429138,13.430863,8.0577173,1,0,0,1,13,9.4210396,0,0,9.4210396,157.2343,94.660301,0,3.7082,0,34.816208,0,101.87002,6.37115,16.663008,0,123.50229,4.7258277,47.418888,8.5057497,14.171232,16.663008,101.87002,11.096977,26.158472,123.50229,2.7567475,39.148643,116.03,0.90533131,279.50436,367.49307,4.1290002,8.5063276,-190.34476,-1155.2593,138.79507,-9.4134102,9.4134102,-1.71995,83.482903,34.897285,-8.2131786,41.122932,0.0054611852,-8.9483204,-1.7137991,5.4566402,2.4415617,3.7143826,49.336113,8.1964607,-189.86386,-1147.6835,136.37495,-9.8195,9.8195,-1.66935,1.2254084,5632.458,4.1145339,7.8140931,-170.35991,-1125.8372,105.21264,-9.4412203,9.4412203,-1.7871799,525.18091,228.48781,296.69312,371.07516,154.10573,409.22165,530.78394,68.205299,121.5623,0.43506494,0.56493503,0.70656639,0.29343361,0.77920133,1.0106688,304.23392,1.2245797,0.0058468794,3.9401209,1.6955262,0.30128092,271.6875
mol3806,Nc1[nH0][nH0]2c(N=C(C)C=C2C)c1N=Nc1ccccc1C,256,10,0.5,1,5,3.1678295,8.4876833,936,33,11,37,54.636642,1.476666,16,6,0.15384616,11,39,3,7,0.17948718,25,0,12.20017,9.3867512,6.6586232,4.4047008,0,280.33499,21,0,0,15,0,0,0,6,0,0,0,23,14.982763,10.576985,10.058551,5.8650441,0,0.48250595,5.523562,112,1.5952632,1.5089508,-1.5089508,0.12262944,0.18784158,51.787575,28.026482,17.238026,29.080677,0,0,0,82.96138,36.764713,18.842079,9.4210396,5.6825762,6.6511192,0,0.95694381,0.5596779,0.043056212,0.043056212,0.4403221,0,274.12198,160.32291,12.333695,12.333695,126.13276,0,1.507,-1.507,1.507,-1.507,0.12276045,0.18779032,0.95694381,0.5596779,0.043056212,0.043056212,0.4403221,0,274.12198,160.32291,12.333695,12.333695,126.13276,0,0.12276045,0.18779032,15.879017,6.6299357,3.3471074,10.873151,4.4456034,2.2082727,2.301796,43.66869,21.451311,8.0018368,4,0,0,1,9,33.945694,0,0,17.742489,169.47636,49.179329,0,4.15592,32.897186,21.196325,0,0,3.185575,50.111546,0,90.972672,0,110.14738,8.4710398,0,68.551125,0,3.185575,12.926083,121.11311,2.7567475,99.978043,80.919998,0.73042625,286.45566,383.79645,2.6240001,3.8488524,-146.51021,-988.40112,164.13211,-8.4643002,8.4643002,-0.78647,52.800339,11.131961,0.88814729,34.616695,0.017404338,-1.143095,-0.96083641,4.0628791,0.72867209,3.9322333,33.72855,3.8131218,-146.80673,-987.82526,107.4595,-8.7763596,8.7763596,-1.02131,0.18810326,3849.792,3.7057829,3.5238726,-129.86595,-959.9953,120.42724,-8.552,8.552,-0.96648997,541.69696,345.7305,195.96645,521.47614,20.220816,521.01587,295.32144,149.76407,225.69444,0.63823605,0.36176398,0.96267134,0.037328649,0.96182168,0.54517829,312.34256,1.0238794,0.084754512,3.7452173,1.888965,1.0903312,273.79688
mol1721,s1cccc1C=C(C#N)c1sc2ccccc2[nH0]1,147.5,9,0.44444445,0.80000001,5,3.0245912,8.0368547,619,23,14,26,40.908463,1.5734024,8,3,0.10714286,15,28,1,4,0.14285715,11,1,10.962719,7.6188021,7.0750866,3.8600423,0,268.36401,18,0,0,14,0,0,0,2,0,0,2,20,12.372033,9.2507124,8.8645048,5.6161566,0,0.53921634,5.321928,94,1.5575458,1.0911968,-1.0911968,0.17088963,0.23673873,12.940999,38.765793,20.299505,39.521236,0,0,0,28.694408,65.459122,14.230966,17.742489,0,5.6825762,0,0.97664732,0.54167473,0.023352692,0.023352692,0.45832524,0,237.65453,131.80956,5.6825762,5.6825762,111.52753,0,1.09,-1.092,1.09,-1.092,0.1706422,0.23626374,0.97664732,0.54167473,0.023352692,0.023352692,0.45832524,0,237.65453,131.80956,5.6825762,5.6825762,111.52753,0,0.1706422,0.23626374,13.005,5.9698215,2.9629629,9.6495209,4.3448277,2.125741,2.3291948,37.974342,15.285656,7.848907,2,0,0,0,14,23.425066,0,0,0,198.8425,15.375164,0,4.4219842,0,16.78553,0,47.661102,2.2879751,0,0,127.75062,17.643185,62.555374,7.7423,0,47.844887,0,18.889721,6.0755024,121.67512,17.643185,62.555374,36.68,0.80342561,243.3371,334.02472,3.74,2.3899834,-117.18992,-685.09949,133.30766,-8.8330002,8.8330002,-1.3663501,37.986488,10.222651,0.3008284,25.403559,0.00022636179,-1.2171282,-1.1101968,3.4403727,1.085423,0.029876918,25.102732,1.9443444,-120.19434,-687.09192,116.23843,-8.94069,8.94069,-1.45476,0.3931191,3637.7949,3.6817727,2.4890351,-107.3291,-662.30212,144.01765,-9.1680498,9.1680498,-1.68872,479.52194,264.72653,214.79541,469.61807,9.9038706,288.55191,234.55659,49.931118,53.995327,0.55206341,0.44793656,0.97934639,0.020653633,0.60174912,0.48914674,264.2598,1.0727185,0.00011116947,3.9674354,1.4730216,0.041831419,250.17188
mol3583,O=C(OCC)NC1C(N(C)C)C2CCC1(C)C2(C)C,237,8,0.5,1,4,2.8311772,8.2315969,636,34,0,47,63.85638,1.3586464,28,11,0.22916667,0,48,1,11,0.22916667,47,0,13.117082,11.353372,7.35115,4.9629254,0,268.401,19,0,0,15,0,0,0,2,2,0,0,20,14.422285,11.430721,8.7530546,4.9629254,0,0.5023343,5.321928,104,2.2427659,1.5471107,-1.5471107,0.23330274,0.21152161,105.51523,30.893412,0,8.6190128,0,0,19.199511,82.627686,56.243034,0,0,13.566921,2.503756,0.13689101,0.88911217,0.48567379,0.05075882,0.1108878,0.51432621,0.060128979,283.89838,155.07828,16.207567,35.407078,164.22716,19.199511,1.549,-1.548,1.549,-1.548,0.23305358,0.21124031,0.88911217,0.48567379,0.05075882,0.1108878,0.51432621,0.060128979,283.89838,155.07828,16.207567,35.407078,164.22716,19.199511,0.23305358,0.21124031,15.39,5.0800781,2.1776938,14.646308,4.8206573,2.0618494,3.7160435,48.874203,36.123795,7.57411,2,0,0,1,14,13.566921,0,0,5.6825762,254.71582,21.703266,0,2.4874001,18.01075,10.44095,18.963825,20.926258,4.4107962,65.794373,0,0,37.736813,157.16628,7.6032701,34.862103,3.1243138,22.421547,7.9639373,0,37.736813,28.242895,199.09843,41.57,0.6734069,319.30545,398.57181,2.641,3.5260494,-145.75777,-1141.7745,-81.174347,-9.03016,9.03016,1.45028,323.28867,209.61674,-4.1070991,66.971321,0.12860647,0.09063907,2.195343,39.859409,0.36099905,4.9855056,70.984764,2.809052,-146.29314,-1117.9404,-56.862282,-9.3676004,9.3676004,0.35120001,0.39358777,2542.6909,3.0779016,3.9168,-135.36847,-1113.7137,-89.126129,-8.9490805,8.9490805,0.65981001,507.49075,369.13184,138.35892,468.31921,39.171539,571.78522,214.17961,230.77292,357.60562,0.72736663,0.27263337,0.9228133,0.077186704,1.1266909,0.42203647,320.05484,0.93149304,0.30844069,2.5933373,1.8472205,1.4402729,288.14062
mol610,S(C)c1[nH0][nH0](c(N)c1C(=O)OCC)C(=O)c1ccccc1,94.5,11,0.45454547,0.83333331,6,3.1437595,8.5054617,916,33,11,36,64.701195,1.7972555,15,9,0.24324325,11,37,2,9,0.24324325,24,0,12.515125,8.5938578,7.515451,3.6177905,0,305.358,21,0,0,14,0,0,0,3,3,0,1,22,15.405413,9.7067423,10.095754,4.8569369,0,0.46827638,5.4594316,104,2.040926,1.9024644,-1.9024644,0.15742655,0.16376999,27.800856,44.808994,39.31274,0,0,27.65803,0,63.981224,36.764713,19.760618,9.4210396,0,33.784962,2.503756,0.79088491,0.54355127,0.11866933,0.20911507,0.45644873,0.090445742,241.85019,166.21631,36.288715,63.946747,139.58063,27.65803,1.9,-1.902,1.9,-1.902,0.15736842,0.16403785,0.79088491,0.54355127,0.11866933,0.20911507,0.45644873,0.090445742,241.85019,166.21631,36.288715,63.946747,139.58063,27.65803,0.15736842,0.16403785,17.355371,8.0222225,3.8548484,13.548646,6.1792874,2.9388127,3.9867132,43.247894,23.830105,8.229454,3,0,0,1,11,36.554882,0,0,17.742489,186.07161,50.027962,0,1.8243999,32.897186,31.443827,10.999887,20.926258,54.095581,32.81308,0,88.215919,0,67.873474,8.0548401,58.724319,18.439579,1.1219065,6.37115,2.3279202,121.11311,33.930508,97.236732,87.209999,0.80120885,305.79694,381.12161,2.835,5.547842,-163.63094,-1076.7871,-17.02832,-8.6340303,8.6340303,-0.73049003,55.44511,7.2611423,-0.16428877,29.992039,0.055974912,-1.4729683,1.0585209,2.7347283,1.3827053,14.342705,30.156326,5.2395988,-165.57465,-1070.5671,-54.640282,-9.4805698,9.4805698,-0.53842998,0.76450598,3899.1885,3.5734069,5.8220844,-149.27647,-1047.1086,-41.576248,-9.01474,9.01474,-0.99141997,529.52826,312.83804,216.6902,442.2637,87.264549,594.39227,412.14474,96.14785,182.24753,0.59078634,0.40921366,0.83520323,0.16479678,1.122494,0.77832443,320.27972,1.0819305,0.088348582,3.5308704,1.8533829,1.0494978,282.23438
mol2107,O=C(Nc1ccc(C)cc1)Cc1ccc(C)cc1,163,12,0.5,1,6,3.2976737,7.9966693,701,22,12,35,46.038036,1.3153725,17,6,0.16666667,12,36,1,6,0.16666667,23,0,10.734158,9.8259087,6.0539656,5.3498411,0,239.31799,18,0,0,16,0,0,0,1,1,0,0,19,12.957819,11.250712,8.6310301,7.2371836,0,0.52150291,5.2479277,88,1.646986,1.2397182,-1.2397182,0.18516959,0.26285774,40.822639,42.824402,0,8.6190128,12.949531,0,0,64.213699,77.946503,0,0,0,13.566921,0.13689101,0.89791107,0.5969981,0.052489016,0.10208895,0.40300193,0.049599934,234.42625,155.86401,13.703812,26.653343,105.21558,12.949531,1.243,-1.2410001,1.243,-1.2410001,0.1850362,0.26269138,0.89791107,0.5969981,0.052489016,0.10208895,0.40300193,0.049599934,234.42625,155.86401,13.703812,26.653343,105.21558,12.949531,0.1850362,0.26269138,14.409972,6.9632001,4.8979592,10.248212,4.8433371,3.3510284,2.75753,41.39748,20.202518,7.4898429,1,0,0,1,14,13.566921,0,0,5.6825762,207.71896,19.649082,0,3.4846101,0,23.269535,23.862217,0,9.5567245,18.868406,0,141.14548,0,69.408775,7.4691701,23.862217,0,0,9.5567245,20.767498,160.01389,5.2587838,66.652031,29.1,0.66657478,261.07959,359.02649,3.543,2.8541644,-121.84358,-757.13489,-0.69822001,-8.5500402,8.5500402,0.28013,46.961002,4.1493182,-1.884389,37.240345,0.024036968,-3.2206368,0.50279498,3.5826263,0.31612,1.4618775,39.124737,2.7594683,-122.07958,-752.40912,1.82815,-8.62679,8.62679,-0.028929999,0.4917984,3951.2488,4.0633059,2.7531207,-113.3386,-742.44495,-7.3432598,-8.5482101,8.5482101,0.17342,511.73761,314.28125,197.45636,480.81888,30.918739,390.65158,245.04333,116.82489,145.60825,0.61414528,0.38585469,0.93958086,0.060419124,0.76338261,0.47884569,292.08749,0.94861585,0.047728498,4.3958488,1.2546406,0.96035463,252.28125
mol1213,N1C(C=Cc2ccccc12)=CC(c1ccccc1)c1ccc(N(C)C)cc1,125,13,0.46153846,0.85714287,7,3.4577007,9.230999,1886,42,18,51,61.158188,1.1991801,24,6,0.11111111,18,54,2,7,0.12962963,34,0,15.762168,14.814955,9.2874775,7.6694436,0,352.48099,27,0,0,25,0,0,0,2,0,0,0,30,18.639618,17.35516,13.20351,10.898979,0,0.41024774,5.9068904,142,1.3797244,1.499981,-1.499981,0.089059919,0.18682194,49.956356,68.246178,8.6190128,0,0,0,0,102.12261,147.05885,0,0,0,0.13689101,0,0.99963605,0.66283411,0.00036393641,0.00036393641,0.33716589,0,376.00299,249.31834,0.13689101,0.13689101,126.82155,0,1.497,-1.497,1.497,-1.497,0.089512356,0.18704075,0.99963605,0.66283411,0.00036393641,0.00036393641,0.33716589,0,376.00299,249.31834,0.13689101,0.13689101,126.82155,0,0.089512356,0.18704075,20.280001,9.6668653,5.1358023,14.362216,6.7476239,3.5463843,3.5892901,62.203033,28.876968,11.226962,0,0,0,1,22,0,0,0,5.6825762,329.569,20.098654,0,5.9073,3.1243138,18.01075,0,0,9.5567245,68.551125,4.4107962,264.64777,17.643185,5.513495,11.62357,0,0,3.1243138,16.724268,23.524246,264.64777,17.643185,65.794373,15.27,0.65478885,376.13989,538.31244,6.2119999,1.7317693,-170.97693,-1377.3823,119.37325,-7.6441302,7.6441302,-0.19341999,97.764618,13.894823,-0.20789291,69.961441,0.010175951,-2.5712857,0.67233598,7.324029,0.34246233,5.9018054,70.169334,1.4090877,-171.17183,-1369.1376,123.50173,-7.7464199,7.7464199,-0.29093999,0.047849942,6777.4819,4.3849669,0.97757149,-158.47633,-1352.7365,102.80618,-7.6884599,7.6884599,-0.38793001,661.78229,398.72293,263.05936,659.73041,2.0518811,596.88824,393.79984,135.66357,203.08838,0.60249865,0.39750135,0.99689949,0.0031005379,0.90194046,0.59505951,407.81848,0.92321604,0.12920395,3.7231545,2.7300797,1.338286,381.79688
mol994,C=C1C2CC(C(=C(c3ccccc3)c3ccccc3)C2c2ccccc2)C1(C)C,115,10,0.5,1,5,3.0786476,9.4949656,1905,51,18,57,56.987343,0.99977797,28,5,0.081967212,18,61,2,7,0.1147541,41,0,17.306519,17.306519,10.67881,10.67881,0,376.543,29,0,0,29,0,0,0,0,0,0,0,33,20.009861,20.009861,14.087354,14.087354,0,0.39679351,6.044394,164,1.5005991,1.358582,-1.358582,0.045902207,0.072594218,46.919247,72.511559,0,0,0,0,0,19.744011,245.82872,0,0,0,0,0,1,0.68979299,0,0,0.31020704,0,385.00354,265.57272,0,0,119.43081,0,1.359,-1.358,1.359,-1.358,0.045621783,0.072901323,1,0.68979299,0,0,0.31020704,0,385.00354,265.57272,0,0,119.43081,0,0.045621783,0.072901323,20.877869,8.5014582,3.6512346,15.170792,6.101655,2.5967312,3.1919634,69.710205,30.609797,12.128983,0,0,0,0,29,0,0,0,0,361.03812,0,0,7.3216901,0,0,0,3.185575,18.378317,6.37115,4.4107962,264.64777,18.868406,98.752823,12.1545,0,0,12.007167,20.338671,0,283.51617,0,98.752823,0,0.64044124,385.00354,587.94305,9.1108999,0.56975347,-177.60701,-1685.6462,119.79133,-9.0733099,9.0733099,0.39504999,111.19955,28.417925,0.27430797,62.49733,0.16398844,-1.0142881,-0.20663241,10.195389,0.073951781,10.13155,62.223022,0.099327743,-177.81117,-1666.2273,129.64172,-9.0721798,9.0721798,0.16915999,0.072846182,4793.209,3.5678444,0.53485793,-167.61705,-1665.6323,104.50516,-9.2335596,9.2335596,0.24394999,625.88879,395.59436,230.29443,625.88879,0,537.61273,312.73984,165.29991,224.87286,0.63205212,0.36794788,1,0,0.85895884,0.49967319,431.1763,0.90983319,0.31189844,2.6883166,2.478718,1.5013676,413.85938
mol2096,O=C1Oc2ccccc2C(NCCCCC)=C1,163,10,0.5,1,5,3.0769515,7.8545098,554,23,6,34,48.183899,1.4171735,17,6,0.17142858,6,35,2,6,0.17142858,27,0,10.031675,8.7151785,6.077733,4.8618073,0,231.295,17,0,0,14,0,0,0,1,2,0,0,18,12.087576,9.6733618,8.3088617,6.0067668,0,0.54234898,5.1699252,82,1.8149974,1.2351919,-1.2351919,0.23727502,0.23266712,81.274567,29.78545,8.6190128,0,0,14.708499,0,20.956217,72.915016,0,0,0,16.207567,0,0.87353653,0.45028207,0.066297755,0.1264635,0.54971796,0.060165748,213.55026,110.0788,16.207567,30.916067,134.38753,14.708499,1.237,-1.234,1.237,-1.234,0.23686337,0.23257698,0.87353653,0.45028207,0.066297755,0.1264635,0.54971796,0.060165748,213.55026,110.0788,16.207567,30.916067,134.38753,14.708499,0.23686337,0.23257698,13.432098,6.8052931,3.7288942,10.037908,4.9846721,2.6878021,2.9432752,38.679482,22.118519,6.8225818,1,0,0,1,11,13.566921,0,0,5.6825762,178.38445,32.370327,0,2.7263,29.010639,7.7454643,23.862217,18.439579,3.185575,0,0,90.972672,56.605217,38.569443,6.7581701,23.862217,10.999887,18.01075,8.4290028,2.7567475,144.82114,26.185041,33.326015,38.330002,0.69534606,244.46632,332.63293,3.74,7.0993233,-124.64581,-749.34674,-55.842091,-8.9485598,8.9485598,-0.61392999,42.149914,16.134352,-0.38249257,31.105036,0.00015293904,-1.4145827,0.25325611,2.5955694,0.09045881,-7.9384532,31.48753,5.6740713,-124.98865,-746.20258,-54.798489,-9.0962896,9.0962896,-0.80129999,0.72245532,3325.98,3.792073,5.8916144,-115.8119,-735.68298,-62.493279,-9.0873804,9.0873804,-0.81335002,487.85538,329.9068,157.94856,416.86804,70.987312,408.09473,194.90852,171.95825,213.1862,0.67623895,0.32376105,0.85449106,0.14550893,0.83650762,0.39952111,271.73145,0.94040275,0.015431062,3.8696303,1.5681868,0.48069257,245.95312
mol3103,Brc1cc([N+](=O)[O-])c([O-])c(c1)C=CC1=[N+](Cc2ccccc2)c2ccccc2C1(C)C,208,13,0.46153846,0.85714287,7,3.4877355,9.6469889,2606,54,18,52,81.332909,1.5640944,21,7,0.12727273,18,55,3,8,0.14545454,34,0,18.795794,14.71266,10.695272,8.156971,0,477.358,31,0,1,25,0,0,0,2,3,0,0,34,22.172998,17.018297,14.78573,11.068082,0,0.36875206,6.0874629,168,1.4805939,2.3046947,-2.3046947,0.11279916,0.35754108,69.026314,59.47805,8.5307722,19.891876,6.6995511,6.6995511,0,64.213699,150.1226,0,0,0,33.931049,13.566921,0.85908687,0.60587293,0.10990819,0.14091313,0.3941271,0.03100493,371.26331,261.83426,47.497971,60.897072,170.32611,13.399102,2.3050001,-2.3039999,2.3050001,-2.3039999,0.11279827,0.3576389,0.85908687,0.60587293,0.10990819,0.14091313,0.3941271,0.03100493,371.26331,261.83426,47.497971,60.897072,170.32611,13.399102,0.11279827,0.3576389,24.134949,10.092,5.0865054,18.723907,7.7588477,3.8847101,4.6863213,65.658653,28.441347,12.41147,0,1,1,0,23,13.566921,13.566921,0,0,341.15753,62.48822,0,7.1306,0,11.741457,42.683342,50.935009,9.5567245,0,0,214.77332,17.643185,136.5592,12.54333,51.668053,0,50.935009,9.5567245,8.5685997,230.15779,20.399931,112.60612,71.889999,0.82020915,432.1604,581.99548,7.796,12.046658,-226.02193,-1826.5652,100.51629,-8.4323397,8.4323397,-1.9216,121.18762,24.384708,2.2087834,64.591209,0.3754926,-37.574078,-1.1788553,8.5408621,1.0151485,24.474203,62.382427,23.444473,-226.09363,-1821.3569,127.37171,-7.04529,7.04529,-2.6526699,5.5351305,9826.6045,4.5371132,23.970566,-209.81313,-1809.296,94.016518,-7.1263399,7.1263399,-2.7716401,684.27911,326.15543,358.12369,580.39276,103.8863,751.78821,825.11694,31.968258,73.328712,0.47664091,0.52335906,0.84818137,0.1518186,1.0986574,1.2058194,457.62753,1.119204,0.15105397,3.3825605,2.3706388,1.3146546,426.51562
mol2291,O=C(O)c1ccccc1C(CC)C(=O)O,170,6,0.5,1,3,2.5306921,7.5534048,348,22,6,27,39.308666,1.4558765,12,7,0.25925925,6,27,2,7,0.25925925,19,0,8.3047819,6.5938582,4.6255174,3.7700555,0,208.213,15,0,0,11,0,0,0,0,4,0,0,15,11.422285,7.4222851,7.0745859,4.7651849,0,0.56650949,4.9068904,70,2.7150474,1.5364726,-1.5364726,0.18973392,0.21530633,25.592316,19.270084,0,0,20.648346,29.416998,0,23.164757,55.51239,0,0,0,27.133842,15.535081,0.57121825,0.5610761,0.19729121,0.42878175,0.4389239,0.23149055,123.53954,121.34607,42.668922,92.734268,94.927742,50.065342,1.5369999,-1.536,1.5369999,-1.536,0.18998048,0.2154948,0.57121825,0.5610761,0.19729121,0.42878175,0.4389239,0.23149055,123.53954,121.34607,42.668922,92.734268,94.927742,50.065342,0.18998048,0.2154948,13.066667,5.915,3.2256,9.6408052,4.2600198,2.2773426,2.7380013,30.569515,15.034484,5.5254378,4,0,0,4,9,0,0,0,0,115.07654,29.416998,54.267685,1.9630001,0,15.490929,23.862217,50.770454,30.233366,0,4.4107962,70.572739,18.868406,33.326015,5.4069099,47.724434,0,50.770454,10.781946,0,89.441139,15.490929,33.326015,74.599998,0.76996744,216.27382,270.41791,2.158,8.50352,-123.84207,-693.68738,-156.52141,-10.45937,10.45937,-0.83477998,38.838978,6.3436995,-0.31497654,25.566679,0.21408468,-6.9559622,0.7203688,3.3538122,1.1526628,2.6403329,25.881655,8.3508854,-124.24811,-685.9953,-148.13808,-10.32388,10.32388,-0.97223002,1.2815262,1387.582,2.5815196,8.2438498,-115.50789,-680.45972,-160.21092,-10.50606,10.50606,-0.89111,393.66086,214.24745,179.41342,246.97319,146.68768,329.29834,275.57901,34.834023,53.719307,0.54424369,0.45575631,0.62737548,0.37262449,0.83650255,0.70004171,223.72359,1.0729172,0.25918671,2.2527828,1.441077,1.1469004,194.0625
mol633,OC1CCCCC=Cc2ccccc21,96.5,6,0.33333334,0.5,4,2.4435632,7.347785,279,21,6,30,35.101002,1.1700333,16,1,0.032258064,6,31,1,1,0.032258064,24,0,8.3170929,7.8698792,5.3127294,5.0545306,0,188.26999,14,0,0,13,0,0,0,0,1,0,0,15,9.8031187,8.8031187,6.8770099,6.2996597,0,0.61744827,4.9068904,68,1.9889975,0.94964701,-0.94964701,0.22137807,0.40769178,34.123089,34.76263,0,0,10.324173,0,0,30.521019,82.230736,0,0,0,0,7.7675405,0.90941876,0.60341352,0.038890362,0.090581216,0.39658645,0.051690854,181.63748,120.51929,7.7675405,18.091713,79.209892,10.324173,0.94999999,-0.949,0.94999999,-0.949,0.22105263,0.40779769,0.90941876,0.60341352,0.038890362,0.090581216,0.39658645,0.051690854,181.63748,120.51929,7.7675405,18.091713,79.209892,10.324173,0.22105263,0.40779769,10.515555,5.1855955,2.75,8.2391958,3.9796519,2.0771027,2.3420808,34.350689,17.491312,5.8880506,1,0,0,1,13,0,0,0,0,170.96054,0,13.566921,3.4026999,25.385227,0,0,0,6.37115,0,0,88.215919,99.585457,0,5.9014802,0,25.385227,0,12.839799,0,163.68954,17.643185,0,20.23,0.65235931,199.72919,288.59863,3.381,1.9283863,-95.604706,-592.41626,-13.56164,-9.1947403,9.1947403,0.46520999,55.189487,6.9116201,0.61820406,30.795277,0.88561779,-0.99048084,0.19836716,4.5577712,0.052536238,11.840833,30.177073,1.2705613,-95.83503,-586.37939,-1.62284,-9.1992197,9.1992197,0.17894,0.35207346,1250.3463,2.5770605,1.8318204,-90.185883,-582.53577,-3.92506,-9.3171797,9.3171797,0.35036999,388.32248,261.24307,127.0794,348.23239,40.090069,248.18091,120.59835,134.16367,127.58257,0.67274773,0.32725224,0.89676088,0.10323912,0.63911039,0.31056237,224.39816,0.9258706,0.16898079,2.2619164,1.6566157,0.92981213,203.34375
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mol237,O=C1OC(=O)C2C1C1OC2(C)C=C1,69.5,5,0.40000001,0.66666669,3,2.1251898,7.1442227,200,20,0,21,31.709341,1.5099686,8,1,0.043478262,0,23,3,1,0.043478262,20,0,7.0197444,5.3867512,4.2443566,2.9880338,1,180.159,13,0,0,9,0,0,0,0,4,0,0,15,9.2151785,5.8009648,6.1168089,3.38381,0,0.67461002,4.9068904,80,1.996994,1.2735969,-1.2735969,0.21699321,0.28329375,21.326929,17.701086,0,0,0,29.416998,0,18.747677,24.509808,0,0,2.503756,27.133842,2.503756,0.57204741,0.52417141,0.22344615,0.42795262,0.47582856,0.20450647,82.2855,75.398842,32.141354,61.558353,68.445015,29.416998,1.274,-1.274,1.274,-1.274,0.2166405,0.2833595,0.57204741,0.52417141,0.22344615,0.42795262,0.47582856,0.20450647,82.2855,75.398842,32.141354,61.558353,68.445015,29.416998,0.2166405,0.2833595,8.3199997,2.3232,0.87655222,6.6958628,1.8326565,0.67978901,0.94393975,24.382343,14.493656,4.2078485,3,0,0,0,7,29.637598,0,0,0,73.901039,31.920755,0,0.0295,0,15.490929,76.192856,0,8.8215923,0,0,35.286369,0,33.326015,4.0496998,69.724205,0,8.8215923,6.4686494,0,35.286369,15.490929,33.326015,52.599998,0.85851663,143.84386,209.84915,-0.045000002,6.1358876,-110.24168,-566.34924,-97.535431,-10.84031,10.84031,-0.041930001,289.40347,182.94792,-5.1343274,49.620541,0.64326727,-4.5837197,-5.0279498,60.269157,0.25527954,2.2307022,54.498833,5.8205609,-110.62321,-563.69208,-108.6052,-10.80314,10.80314,-0.12955,0.90962481,910.51709,2.2481024,5.5204372,-102.41327,-535.54712,-82.747337,-10.70099,10.70099,-0.65515,333.39545,179.17369,154.22177,194.67944,138.71602,228.26727,196.47853,24.95192,31.788746,0.53742093,0.4625791,0.58392948,0.41607049,0.68467426,0.58932579,175.2637,1.1541717,0.20760386,1.7948492,1.4340203,0.8177973,156.09375
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mol321,O=C1OC(=CC1=Cc1oc(cc1)c1ccccc1)CC(C)C,75.5,13,0.46153846,0.85714287,7,3.4647596,8.5896578,1182,28,11,40,52.352962,1.3088241,18,6,0.14285715,11,42,3,7,0.16666667,28,0,12.705355,11.48061,7.4131908,6.39257,0,294.35001,22,0,0,19,0,0,0,0,3,0,0,24,15.526733,13.112519,10.614194,8.4038506,0,0.46637034,5.5849624,114,1.4418563,1.5069132,-1.5069132,0.19819517,0.3022145,40.597015,49.055534,16.917038,0,0,14.708499,0,57.720928,98.769875,0,0,0,16.070677,2.503756,0.88768792,0.59075141,0.062678762,0.11231207,0.40924859,0.049633309,263.06039,175.06523,18.574432,33.282932,121.27808,14.708499,1.507,-1.505,1.507,-1.505,0.19840743,0.30232558,0.88768792,0.59075141,0.062678762,0.11231207,0.40924859,0.049633309,263.06039,175.06523,18.574432,33.282932,121.27808,14.708499,0.19840743,0.30232558,16.84375,7.7134986,4.5211182,11.978756,5.3886881,3.1177828,2.9340808,47.848274,24.467726,8.651556,1,0,0,0,15,13.566921,0,0,0,223.52747,45.091568,0,4.8168001,0,7.7454643,34.862103,0,9.8596172,17.93635,0,149.77988,36.511589,66.652031,8.5750999,44.36945,0,4.4107962,13.877824,8.6343956,160.01389,25.388649,66.652031,39.439999,0.70494235,296.34332,417.55188,4.7729998,3.327141,-157.80157,-1031.8036,-19.65406,-8.41644,8.41644,-1.1565599,44.288784,21.797754,-2.5219548,24.959288,0.036844917,-3.760931,-0.37736312,3.4995129,0.15812528,-5.6272511,27.481243,3.3542159,-158.21222,-1026.0802,-42.11731,-8.4767704,8.4767704,-1.10111,0.46774304,6123.4473,4.5610619,3.1503799,-147.76694,-1015.1005,-38.449348,-8.5173502,8.5173502,-1.17093,571.05066,346.35147,224.6992,512.96674,58.083954,521.95166,338.1723,121.65226,183.77934,0.60651618,0.39348385,0.89828581,0.10171419,0.91401988,0.59219319,336.81741,0.98826981,0.027724009,4.9731083,1.4228382,0.82804883,297.84375
mol3316,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NCCc1[nH0]cccc1)C,219.5,14,0.5,1,7,3.5509717,9.4286003,2264,49,18,50,73.160156,1.4632031,21,7,0.13207547,18,53,3,8,0.1509434,32,0,16.116869,13.919767,9.5004539,7.3802624,0,383.45099,29,0,0,24,0,0,0,3,2,0,0,32,20.216969,16.225405,14.164703,10.193506,0,0.38828552,6,152,1.4131924,2.0773425,-2.0773425,0.12881148,0.17250672,75.574127,88.046951,0,0,10.324173,12.949531,0,80.022194,85.784325,0,0,0,24.932074,7.7675405,0.85476601,0.515064,0.084845707,0.145234,0.484936,0.060388293,329.42761,198.50613,32.699612,55.973316,186.89478,23.273705,2.079,-2.079,2.079,-2.079,0.12890813,0.17219818,0.85476601,0.515064,0.084845707,0.145234,0.484936,0.060388293,329.42761,198.50613,32.699612,55.973316,186.89478,23.273705,0.12890813,0.17219818,22.203125,10.543388,5.0868044,15.110798,7.0682039,3.3723397,3.6829722,61.146652,28.535347,11.398117,4,0,0,1,18,24.932074,0,0,0,279.93497,48.206257,13.566921,4.7325702,3.1243138,24.801062,23.862217,43.824806,5.9423227,38.839512,0,234.17599,0,38.839512,11.54958,23.862217,33.57106,28.509541,9.1278973,10.756924,247.80098,26.455109,33.326015,65.790001,0.71272832,385.40091,538.00439,3.4749999,5.4536672,-200.38539,-1561.3254,57.15263,-8.8136902,8.8136902,-0.78018999,115.95791,10.641126,0.28006589,70.423416,0.088592775,-3.2574892,2.1853459,6.2644162,0.44305363,26.355005,70.143349,5.1711564,-200.7386,-1553.9309,57.977539,-8.7922297,8.7922297,-0.78228003,0.67108941,8871.0518,4.8098621,5.1859121,-183.84392,-1530.4226,27.48074,-8.7268105,8.7268105,-0.79566997,678.55896,427.34631,251.21263,606.50488,72.0541,888.453,522.27106,176.1337,366.18195,0.62978512,0.37021488,0.89381307,0.10618694,1.3093232,0.76967674,414.94711,1.0054435,0.051024724,4.6660876,2.1119246,1.0540063,381.375
mol891,O=C(OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(=O)O)C,110,10,0.5,1,5,3.1257398,9.4048576,1904,37,0,50,77.065765,1.5413153,22,21,0.42857143,0,49,6,21,0.42857143,43,0,15.954453,11.016508,7.8973799,4.1969233,1,406.34,28,0,0,16,0,0,0,0,12,0,0,27,22.016144,11.48061,12.84402,4.6283331,0,0.36172086,5.7548876,126,5.9796481,3.4494674,-3.4494674,0.084654972,0.095445417,157.71918,40.54361,14.714787,4.9049287,10.324173,88.250992,0,0,0,0,0,0,83.905281,17.782564,0.52106863,0.2431877,0.2431877,0.4789314,0.75681227,0.23574369,217.88251,101.68784,101.68784,200.26302,316.45767,98.575165,3.4430001,-3.448,3.4430001,-3.448,0.084809758,0.095417634,0.52106863,0.2431877,0.2431877,0.4789314,0.75681227,0.23574369,217.88251,101.68784,101.68784,200.26302,316.45767,98.575165,0.084809758,0.095417634,28,14.083333,12.344777,22.823111,11.387444,9.9246511,9.282033,52.453445,39.378555,9.0675983,7,0,0,2,10,67.834602,0,0,0,202.9348,100.76978,27.133842,-0.63910002,0,46.472786,224.04733,46.311485,0,0,0,0,0,166.63008,8.6484804,198.17274,0,25.385227,25.874598,0,0,67.39904,166.63008,168.8,0.85786361,418.14551,473.66501,-1.23904,7.2761483,-268.75775,-2082.2744,-495.4473,-11.11007,11.11007,0.31400999,54.218563,29.697609,-5.7469192,21.217857,0.075109199,-8.1896658,0.64934862,4.3622446,0.87559432,-1.7836082,26.964777,7.0694938,-269.88306,-2030.6187,-461.98026,-11.24589,11.24589,0.27418,1.3610094,5184.1255,3.5718479,7.1949615,-249.78709,-2049.637,-497.64435,-11.15469,11.15469,0.35576999,612.87573,409.63269,203.24304,349.34811,263.52765,1410.3654,700.78204,206.38965,709.58337,0.66837806,0.33162194,0.57001454,0.42998543,2.3012257,1.1434325,417.74176,1.1590569,0.37775332,2.713763,2.1732216,1.6679232,350.57812
mol3070,s1cccc1C=C(C#N)c1scc([nH0]1)c1cccc2ccccc21,206,12,0.5,1,6,3.3899033,8.8681316,1386,35,20,36,52.659187,1.4627552,12,4,0.1025641,21,39,1,5,0.12820514,16,1,14.27212,10.928204,9.2025137,5.8927345,0,344.46201,24,0,0,20,0,0,0,2,0,0,2,27,16.35516,13.23384,11.847668,8.5075684,0,0.44886449,5.7548876,128,1.3464065,1.3290596,-1.3290596,0.13531415,0.19436182,15.149538,55.827335,20.299505,39.521236,0,0,0,16.671984,128.7097,14.230966,17.742489,0,5.6825762,0,0.98189312,0.58322853,0.018106872,0.018106872,0.41677147,0,308.15277,183.03772,5.6825762,5.6825762,130.79762,0,1.3279999,-1.329,1.3279999,-1.329,0.13554217,0.19413093,0.98189312,0.58322853,0.018106872,0.018106872,0.41677147,0,308.15277,183.03772,5.6825762,5.6825762,130.79762,0,0.13554217,0.19413093,17.415638,8.1314831,3.9077277,12.537607,5.763248,2.7386134,3.0107224,51.201515,19.658484,10.340311,2,0,0,0,20,23.425066,0,0,0,266.49356,15.375164,0,6.088984,0,16.78553,0,47.661102,2.2879751,0,0,204.6945,17.643185,62.555374,10.2859,0,47.844887,0,18.889721,14.273827,190.42068,17.643185,62.555374,36.68,0.76717836,313.83533,448.99857,5.2340002,2.0151737,-152.86131,-1054.2612,165.03877,-8.67379,8.67379,-1.16012,63.041954,7.8634114,0.43578464,39.945152,0.017556984,-1.2020673,-0.41885471,5.4171987,0.60094678,10.217491,39.509365,1.764887,-155.87325,-1052.4578,159.83693,-8.6345196,8.6345196,-1.26087,0.4348892,6348.0215,4.2928777,2.1925061,-140.80022,-1026.8564,176.85387,-8.9059401,8.9059401,-1.55676,589.53918,330.36893,259.17026,583.35876,6.1804566,438.72992,344.43729,71.198654,94.292641,0.56038499,0.43961498,0.98951644,0.010483538,0.74419129,0.5842483,346.67319,1.0729337,0.081170611,4.2411628,1.6677458,1.2083267,321.04688
mol2771,O=[N+]([O-])c1ccc(C=Cc2ccc(OC)c(O)c2)c([N+](=O)[O-])c1,190.5,13,0.46153846,0.85714287,7,3.4550021,8.7346239,1306,35,12,35,60.392223,1.725492,12,7,0.19444445,12,36,3,8,0.22222222,21,0,12.001684,8.6188021,6.4002409,4.3867512,0,316.26898,23,0,0,15,0,0,0,2,6,0,0,24,16.982763,10.120955,10.917923,6.2491498,0,0.43892586,5.5849624,114,1.8297163,2.0041513,-2.0041513,0.14201957,0.1782579,37.25256,69.438759,16.917038,0,10.324173,13.399102,0,51.228157,24.509808,0,0,0,67.862099,10.271297,0.66183382,0.51085603,0.25940445,0.33816618,0.489144,0.078761749,199.34631,153.87135,78.133392,101.85667,147.33163,23.723274,2.003,-2.003,2.003,-2.003,0.14228657,0.17823265,0.66183382,0.51085603,0.25940445,0.33816618,0.489144,0.078761749,199.34631,153.87135,78.133392,101.85667,147.33163,23.723274,0.14228657,0.17823265,19.326389,8.909091,5.2349792,13.533203,6.1284437,3.552573,3.6059771,41.413517,17.546484,7.96731,1,0,0,1,13,0,0,0,0,174.59953,100.68199,13.566921,3.3875999,36.385113,14.171232,0,101.87002,6.37115,35.383869,0,105.85911,35.286369,16.000351,8.3337603,14.171232,36.385113,101.87002,16.858006,5.513495,105.85911,35.286369,35.383869,121.1,0.83620971,301.203,378.21732,4.098,6.6898508,-191.41277,-1165.2247,-2.84799,-8.9363298,8.9363298,-1.8552001,79.186104,15.652453,-6.2342525,45.675438,0.045308895,-12.596073,2.0260789,4.1678271,0.66548508,11.618996,51.909691,6.6037893,-191.91789,-1154.0421,12.66738,-8.8822803,8.8822803,-1.87656,1.2229152,6370.1001,4.4879169,6.7744074,-175.24799,-1138.7887,-26.549191,-9.0231304,9.0231304,-1.89349,537.15002,295.49261,241.65739,333.32086,203.82916,591.8717,484.03976,53.835228,107.83196,0.55011189,0.44988808,0.62053591,0.37946412,1.1018741,0.90112585,313.42404,1.151574,0.010750766,4.2639294,1.5604999,0.44210938,274.64062
mol310,O=C(OCC)C(=CN(O)c1ccccc1)c1ccccc1,75,10,0.5,1,5,3.1344311,8.5137825,948,29,12,38,55.692623,1.4655952,17,8,0.20512821,12,39,2,9,0.23076923,25,0,11.768884,10.05796,6.695878,5.3171492,1,283.327,21,0,0,17,0,0,0,1,3,0,0,22,15.07914,11.794683,10.219545,7.4150147,0,0.46827638,5.4594316,100,1.9348679,1.6177553,-1.6177553,0.1825968,0.19265482,36.241623,72.609848,0,0,10.324173,14.708499,0,45.466026,98.03923,0,0,0,13.566921,13.6699,0.82841432,0.56049699,0.089410625,0.17158566,0.43950301,0.082175039,252.35674,170.74208,27.23682,52.269493,133.88414,25.032671,1.6160001,-1.617,1.6160001,-1.617,0.18254951,0.19294991,0.82841432,0.56049699,0.089410625,0.17158566,0.43950301,0.082175039,252.35674,170.74208,27.23682,52.269493,133.88414,25.032671,0.18254951,0.19294991,17.355371,9.2091837,5.2897959,12.470724,6.4982491,3.680717,3.8589461,44.761482,22.118519,8.283742,2,0,0,1,15,13.566921,0,0,0,234.26845,23.911806,16.965525,3.4863999,5.7386465,7.7454643,60.466206,20.926258,3.185575,0,0,196.83177,0,36.082764,8.2601805,34.862103,0,31.342749,3.185575,5.9423227,193.64619,28.671722,33.326015,49.77,0.71326894,304.62622,397.22324,2.8329999,1.6635441,-155.07384,-1034.1482,-17.28149,-8.7509699,8.7509699,-0.27474999,68.230881,6.4964733,-2.0830264,47.307365,0.073770322,-1.4324194,0.86168152,4.0290084,3.3509388,9.4625769,49.390392,1.5244937,-155.45277,-1025.7562,-16.33407,-8.8861599,8.8861599,-0.17701,0.48017907,3799.1143,3.6618218,1.735792,-143.8288,-1013.414,-21.92062,-8.6150198,8.6150198,-0.48394001,551.85248,336.02103,215.83148,507.36804,44.484455,543.00995,348.99951,120.18953,194.01045,0.60889643,0.39110357,0.91939068,0.080609322,0.9839766,0.63241446,320.92834,1.0083933,0.10477685,3.3867133,2.166914,1.0962538,280.96875
mol1366,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(N)c(cc1C=Cc1ccccc1)C=Cc1ccccc1,133,14,0.71428573,2.5,4,3.4423695,9.5444841,2229,62,24,63,109.58507,1.7394454,21,10,0.15384616,24,65,6,12,0.18461539,35,0,21.47171,15.392304,11.819438,8.9521351,0,571.50201,42,0,0,28,0,0,0,5,9,0,0,44,30.810825,18.501425,19.972141,12.865306,0,0.28591514,6.4594316,208,1.2116148e-08,3.6077394,-3.6077394,0.086949021,0.096846528,18.954454,119.60743,17.238026,0,18.782692,13.399102,13.399102,31.135427,159.31375,0,0,0,135.7242,14.418659,0.63886797,0.62843007,0.27703023,0.36113203,0.37156993,0.084101811,346.24908,340.59204,150.14285,195.72375,201.38081,45.580898,3.608,-3.6070001,3.608,-3.6070001,0.087028824,0.096756309,0.63886797,0.62843007,0.27703023,0.36113203,0.37156993,0.084101811,346.24908,340.59204,150.14285,195.72375,201.38081,45.580898,0.087028824,0.096756309,36.467976,18.222221,11.395179,24.768595,12.25,7.6059165,7.2241735,76.000656,27.321346,14.762096,1,0,0,2,26,0,0,0,17.742489,309.49921,177.68047,13.566921,6.6346002,58.282413,28.342464,0,203.74004,12.7423,0,0,247.00458,70.572739,19.027166,15.63188,28.342464,25.385227,203.74004,17.985727,13.783738,279.90176,70.572739,0,229.53,0.82538968,541.97284,692.40265,7.9819999,5.8632879,-337.24268,-2843.8862,109.8382,-8.7536201,8.7536201,-2.2964599,133.95677,18.199114,-18.491438,71.0513,0.099384792,-14.637709,2.9758158,7.8733358,7.8864341,33.75782,89.54274,5.0907755,-337.97427,-2809.6057,149.57626,-9.3121405,9.3121405,-2.36391,1.3319296,19505.568,5.8421192,5.7488227,-307.07968,-2790.6477,54.523941,-8.9153204,8.9153204,-2.3006699,858.18475,386.18881,471.99594,538.15216,320.03259,1393.3693,1702.4894,85.807121,309.12012,0.4500066,0.5499934,0.62708193,0.37291807,1.6236238,1.9838262,570.66492,1.1509527,0.034355842,5.4623671,2.3765943,1.0124676,496.54688
mol3254,O=C1NN(C)c2[nH0]c(C)cc(C)c21,216,6,0.5,1,3,2.2919409,7.1332884,216,20,6,24,38.701141,1.6125475,11,3,0.12,6,25,1,3,0.12,18,0,7.8800259,6.0773501,4.1231151,2.3273504,1,177.207,13,0,0,9,0,0,0,3,1,0,0,14,9.5854216,6.5938582,6.0922241,2.9711971,0,0.64772749,4.8073549,70,2.1718299,1.0884465,-1.0884465,0.24791883,0.25611752,68.326714,6.4739256,11.190562,8.6190128,0,12.949531,0,51.958797,0,0,0,5.6825762,17.442276,0,0.80248737,0.41109425,0.12661204,0.19751266,0.58890575,0.070900626,146.56902,75.083649,23.124851,36.074383,107.55975,12.949531,1.087,-1.0880001,1.087,-1.0880001,0.24839006,0.25643381,0.80248737,0.41109425,0.12661204,0.19751266,0.58890575,0.070900626,146.56902,75.083649,23.124851,36.074383,107.55975,12.949531,0.24839006,0.25643381,9.5510206,3.2925169,1.5306122,6.5408015,2.1751978,0.98048347,1.0944259,27.276724,15.623277,4.8899288,2,0,0,1,6,19.249496,0,0,9.4210396,112.94193,30.839645,0,0.79303998,20.89002,22.044313,0,0,32.990112,32.897186,0,17.643185,0,68.97995,4.9580202,23.862217,16.78553,20.89002,9.1278973,2.3279202,17.643185,5.2587838,99.549217,45.23,0.74403012,182.6434,238.1718,0.20200001,2.8210814,-97.255371,-524.72687,49.876759,-8.6381598,8.6381598,-0.50569999,46.48912,26.373119,-0.068203084,17.685287,0.00016494349,-3.2853467,-0.60796964,1.5787463,1.1784327,1.4597737,17.75349,2.4231105,-97.544205,-523.88861,12.96001,-8.8580198,8.8580198,-0.74693,0.37992689,1087.3088,2.4770572,2.370487,-87.395409,-508.39426,11.46435,-8.4483204,8.4483204,-0.45339999,377.14294,273.58325,103.55969,316.59506,60.547882,297.38498,112.67295,170.02356,184.71205,0.72540998,0.27459005,0.83945644,0.16054359,0.78852063,0.29875395,201.34744,1.0270078,0.037859414,2.288486,1.9847928,0.44528204,172.54688
mol3738,O=Nc1ccc2c(O)ccc(N=O)c2c1O,250,7,0.42857143,0.75,4,2.5991747,7.7389965,394,28,10,22,39.378441,1.789929,6,4,0.17391305,11,23,2,4,0.17391305,10,0,7.914752,5.309401,4.3309426,3.0713673,0,218.168,16,0,0,10,0,0,0,2,4,0,0,17,11.706742,6.2925286,7.6850705,4.2996597,0,0.56510133,5.0874629,82,2.1716626,1.1986735,-1.1986735,0.18139012,0.29968417,4.4170794,25.520063,21.857622,0,20.648346,0,0,70.790138,0,33.931049,0,0,0,15.535081,0.81222862,0.62406152,0.080618218,0.18777137,0.37593848,0.10715315,156.51595,120.25627,15.535081,36.183426,72.443108,20.648346,1.198,-1.198,1.198,-1.198,0.18113522,0.29966611,0.81222862,0.62406152,0.080618218,0.18777137,0.37593848,0.10715315,156.51595,120.25627,15.535081,36.183426,72.443108,20.648346,0.18113522,0.29966611,12.456747,5.1041665,2.2041523,8.2237921,3.2658591,1.3773131,1.6786091,27.008759,8.4752417,5.4328084,6,0,0,2,6,55.701572,0,0,0,67.651054,30.316141,27.133842,3.0467999,50.770454,0,0,48.197739,0,39.64912,0,75.718666,0,16.000351,5.8187599,0,90.419571,48.197739,10.486856,10.659424,70.572739,0,0,99.32,0.87710571,192.69937,248.73625,2.5420001,4.7469954,-132.45705,-693.88226,-23.0327,-8.9749403,8.9749403,-1.5314,56.95908,3.8815525,-0.32979271,39.69841,0.01406699,-4.2423043,0.10783051,6.5620041,0.41349569,6.6952143,40.028202,3.6806033,-132.80305,-687.50244,-38.69104,-8.6600199,8.6600199,-1.34762,0.99625349,1683.9131,2.7782052,6.0538387,-120.17807,-672.95392,-5.8318601,-8.9611197,8.9611197,-1.57006,370.95932,151.56248,219.39685,301.46811,69.491211,181.57185,262.83743,67.834358,81.265564,0.40856901,0.59143102,0.8126716,0.18732838,0.48946568,0.70853436,202.20341,1.2196673,0.011184381,2.286304,1.842989,0.24179091,178.875
mol3739,O=C1OC(=O)C23Cc4cc5CCc5cc4CC13Cc1ccccc1C2,250,10,0.40000001,0.66666669,6,3.0179353,9.0363398,1238,54,12,43,55.408352,1.2885664,18,0,0,12,48,2,0,0,34,0,13.931487,12.706742,9.0840816,8.2675848,1,330.383,25,0,0,22,0,0,0,0,3,0,0,30,16.81119,14.104083,12.11174,10.140543,0,0.45618612,5.9068904,158,1.3930377,1.4715964,-1.4715964,0.1883748,0.17927909,51.184631,25.592316,0,0,0,29.416998,0,65.459114,73.529427,0,0,2.503756,27.133842,0,0.78511542,0.61358738,0.10784364,0.21488456,0.38641262,0.10704093,215.76549,168.62614,29.637598,59.054596,106.19395,29.416998,1.47,-1.469,1.47,-1.469,0.18843538,0.1797141,0.78511542,0.61358738,0.10784364,0.21488456,0.38641262,0.10704093,215.76549,168.62614,29.637598,59.054596,106.19395,29.416998,0.18843538,0.1797141,16,5.287797,1.9591837,12.104835,3.9505348,1.449955,1.9128228,53.128273,23.509726,9.3270655,2,0,0,0,20,27.133842,0,0,0,202.95317,31.920755,0,2.73862,0,15.490929,58.724319,0,19.113449,113.21043,0,105.85911,0,0,9.1072998,58.724319,0,0,19.113449,0,219.06953,15.490929,0,43.369999,0.74148339,274.8201,445.57031,2.938,5.999557,-174.50764,-1358.1029,-32.889278,-9.3933401,9.3933401,-0.11291,73.900681,10.815566,-3.3154156,46.050625,0.038994048,-6.6366768,-0.37504715,6.3822064,0.12398284,10.988338,49.366039,5.530941,-174.85655,-1346.3776,-44.325329,-9.5178299,9.5178299,-0.38971999,0.87680095,3976.3923,3.4692514,5.6249433,-163.23051,-1336.9668,-54.098728,-9.5050001,9.5050001,-0.18591,535.2356,306.23923,228.99634,442.6658,92.569778,450.17166,336.39563,77.242882,113.77604,0.57215786,0.42784217,0.82704854,0.17295147,0.84107202,0.62850016,325.06393,1.0625917,0.21776344,3.1837709,1.5308316,1.4857107,310.92188
mol524,O=[N+]([O-])c1cccc([N+](=O)[O-])c1COC(=O)Cc1ccccc1,89.5,11,0.45454547,0.83333331,6,3.3500669,8.7531948,1276,33,12,35,60.392223,1.725492,12,7,0.19444445,12,36,3,7,0.19444445,21,0,11.876933,8.5330153,6.5897946,4.7153606,1,316.26898,23,0,0,15,0,0,0,2,6,0,0,24,16.819626,9.957819,10.986071,6.5244045,0,0.43892586,5.5849624,112,1.8604456,1.9953437,-1.9953437,0.14182167,0.15525012,33.040581,74.362534,2.2085397,0,0,28.107601,0,14.463444,61.274521,0,0,0,81.429016,2.503756,0.62325436,0.5369069,0.28223133,0.37674561,0.4630931,0.094514281,185.34962,159.67073,83.93277,112.04037,137.71925,28.107601,1.9960001,-1.994,1.9960001,-1.994,0.14178357,0.15546639,0.62325436,0.5369069,0.28223133,0.37674561,0.4630931,0.094514281,185.34962,159.67073,83.93277,112.04037,137.71925,28.107601,0.14178357,0.15546639,19.326389,9.4746094,5.7856674,13.451441,6.4759917,3.9003367,3.7874529,41.413517,18.504484,7.9827213,1,0,0,0,14,13.566921,0,0,0,176.80807,98.473457,0,3.05527,0,21.916697,34.862103,101.87002,6.37115,18.868406,0,141.14548,0,26.439754,7.9897799,49.033337,0,101.87002,6.37115,5.513495,180.94014,7.7454643,0,117.94,0.83940935,297.38998,376.77563,3.589,4.7787552,-191.44159,-1220.8677,-18.17552,-9.6367798,9.6367798,-1.6503,57.076237,6.7482724,-8.9112272,33.117558,0.043968096,-7.7681985,1.3553413,3.9953146,0.75101674,11.815784,42.028786,4.7483182,-191.93159,-1206.6924,5.3769002,-9.4759703,9.4759703,-1.73125,1.1816357,4778.3799,3.8869777,4.6252246,-175.27179,-1190.5139,-39.207741,-9.7163296,9.7163296,-1.65414,534.49225,266.68109,267.81119,357.34201,177.15025,532.29547,534.0155,1.1300905,1.7200382,0.49894285,0.50105715,0.66856349,0.33143651,0.9958899,0.99910796,316.93124,1.1551228,0.047092106,3.851279,1.614843,0.83575511,273.79688
mol234,[nH0]1(C)c2ccccc2c(C)c1c1ccccc1,69,8,0.5,1,4,2.7541864,7.8980927,473,28,15,32,37.396641,1.168645,15,3,0.088235296,16,34,0,3,0.088235296,18,0,10.143366,9.6961527,5.8824611,4.9880338,0,221.30299,17,0,0,16,0,0,0,1,0,0,0,19,11.828063,11.250712,8.287694,7.0436769,0,0.56150466,5.2479277,92,1.7607154,0.89832163,-0.89832163,0.071051478,0.38148978,57.739098,45.088024,0,0,0,0,0,35.419662,98.03923,0,0,0,0,0,1,0.56481928,0,0,0.43518072,0,236.28601,133.45889,0,0,102.82712,0,0.89999998,-0.89899999,0.89999998,-0.89899999,0.071111113,0.38153505,1,0.56481928,0,0,0.43518072,0,236.28601,133.45889,0,0,102.82712,0,0.071111113,0.38153505,12.055402,4.9382715,2.0618014,8.1611204,3.2528586,1.3286021,1.5615865,39.261894,18.378105,7.1763425,0,0,0,0,14,0,0,0,0,212.20998,13.399102,0,4.5129199,0,1.8990928,0,0,3.185575,0,0,169.44809,0,66.223206,7.3372998,0,1.8990928,0,3.185575,10.659424,158.78867,0,66.223206,4.9299998,0.65153188,236.28601,339.66565,4.8800001,2.1972439,-106.68811,-698.66327,80.028221,-8.0946503,8.0946503,0.02974,44.238598,2.1752932,0.58116382,32.869175,0.0015769032,-0.61286277,-0.41683057,3.5052543,0.048382994,6.1041288,32.288013,2.17834,-106.84445,-695.59424,60.606071,-8.2135096,8.2135096,-0.10937,0.020297587,2118.689,3.0941401,2.1606677,-99.227104,-684.34607,57.904812,-8.1023102,8.1023102,-0.064839996,452.48914,288.24509,164.24403,452.48914,0,259.42056,147.6554,124.00105,111.76518,0.63702101,0.36297897,1,0,0.5733189,0.32631811,266.71057,0.89977711,0.084744297,2.9755139,1.6790731,0.86619812,245.95312
mol52,O=C(OC1CC(C)CCC1C(C)C)C(=O)C=Cc1ccccc1,45.5,12,0.5,1,6,3.4488747,8.7375946,1330,32,6,49,61.7159,1.2595081,26,9,0.18000001,6,50,3,10,0.2,41,0,14.196918,12.972174,8.4511528,7.6030779,1,314.42499,23,0,0,20,0,0,0,0,3,0,0,24,16.819626,14.112519,10.969234,8.9980373,0,0.43892586,5.5849624,112,1.773798,1.6222326,-1.6222326,0.20593433,0.18826267,76.776947,39.028015,0,0,8.458519,0,14.708499,31.86607,138.47377,0,0,0,27.133842,2.503756,0.84421092,0.58999199,0.087439589,0.15578908,0.41000801,0.068349488,286.14481,199.97743,29.637598,52.804615,138.97198,23.167019,1.62,-1.623,1.62,-1.623,0.20617284,0.1879236,0.84421092,0.58999199,0.087439589,0.15578908,0.41000801,0.068349488,286.14481,199.97743,29.637598,52.804615,138.97198,23.167019,0.20617284,0.1879236,19.326389,9.4746094,6.094183,15.372139,7.4522691,4.7528701,4.9807529,54.942619,32.255383,9.3071556,2,0,0,0,18,27.133842,0,0,0,263.60297,25.670774,0,4.2729001,0,13.433075,65.19297,0,16.417963,0,0,105.85911,74.248398,99.978043,9.1705999,58.724319,0,13.232388,9.6542244,0,162.46432,31.07626,99.978043,43.369999,0.67749453,338.94943,464.0997,5.5409999,3.8963473,-168.26808,-1259.504,-109.41143,-9.6316605,9.6316605,-0.85582,60.599072,8.9317636,3.2397678,42.492554,0.036484439,-0.93312156,0.35810047,4.777597,0.42706022,4.0025759,39.252785,3.7040269,-168.75551,-1242.2726,-85.915329,-9.4983702,9.4983702,-0.72659999,0.54970932,5321.5479,4.1139636,3.562207,-158.35518,-1241.6464,-104.62644,-9.6919899,9.6919899,-0.87080997,596.89746,363.77567,233.12178,526.78748,70.110008,589.31659,378.35666,130.6539,210.95995,0.60944414,0.39055583,0.88254261,0.11745738,0.98729956,0.63387209,376.24384,0.95185655,0.059077635,3.9521816,1.8749074,0.96061295,330.32812
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mol4194,Clc1ccc(cc1)c1oc(cc1)c1cc2[nH0+](c3ccccc3C2(C)C)c(c1)c1ccccc1.[Cl+3]([O-])([O-])([O-])[O-],341.5,14,0.9285714,13,1,3.572571,9.8331928,3036,60,29,61,96.916695,1.5887983,23,5,0.07692308,29,65,0,5,0.07692308,36,0,22.071196,17.314955,13.37244,9.8747854,0,548.422,38,0,0,30,2,0,0,1,5,0,0,42,27.078775,20.294317,18.020006,13.62616,0,0.32014427,6.3923173,210,2.5168287e-08,2.4489696,-2.4489696,0.09048795,0.1857252,75.71093,72.511559,16.917038,0,20.098654,0,0,135.53459,103.11137,14.74075,0,64.77565,0,2.503756,0.82728344,0.63384736,0.13298841,0.17271659,0.36615261,0.039728172,418.52625,320.66611,67.279411,87.378059,185.23819,20.098654,2.45,-2.45,2.45,-2.45,0.090612248,0.18571429,0.82728344,0.63384736,0.13298841,0.17271659,0.36615261,0.039728172,418.52625,320.66611,67.279411,87.378059,185.23819,20.098654,0.090612248,0.18571429,29.490931,12.081633,6.7459846,23.060541,9.3807621,5.2120886,5.6927748,77.606239,34.97176,14.721482,4,0,2,0,27,64.77565,0,14.74075,0,385.23792,39.519447,0,7.4011002,1.8990928,0,100.00406,0,5.9423227,9.5073462,0,329.40259,0,105.80067,13.6772,111.4105,0,0,5.9423227,29.468468,299.93414,0,105.80067,85.300003,0.79858363,505.9043,686.74335,11.258,63.161148,-290.14893,-2297.5627,403.28619,-8.5398397,8.5398397,-3.7021501,116.29185,24.780033,3.8115811,72.867935,0.029130984,-97.052345,-0.11190809,7.9960041,19.254354,10.730649,69.056358,63.309566,-288.88654,-2287.8616,454.58069,-8.0932999,8.0932999,-3.82953,15.415295,25136.945,6.7701583,63.628338,-267.27664,-2278.5518,77.054329,-9.0349503,9.0349503,-3.9107101,878.85437,408.63925,470.21512,720.414,158.44038,1001.1661,1152.0271,61.57589,150.86093,0.46496809,0.53503191,0.81971943,0.18028058,1.1391718,1.3108282,541.62756,1.1148913,0.025440434,5.5437365,2.4735975,0.88422918,491.90625
mol913,O=C(COC(C)=C(C#N)c1ccccc1)c1ccccc1,111,12,0.5,1,6,3.3574042,8.4734907,1032,29,12,36,50.455292,1.4015359,15,7,0.1891892,12,37,2,8,0.21621622,22,1,11.74432,10.48061,6.5954509,5.6749206,0,277.323,21,0,0,18,0,0,0,1,2,0,0,22,15.07914,12.372033,10.219545,8.0268402,0,0.46827638,5.4594316,100,1.7482147,1.4195694,-1.4195694,0.13317016,0.23957694,15.004698,61.851692,35.250801,8.458519,0,0,0,20.956217,122.54904,0,17.742489,0,13.566921,2.503756,0.94605058,0.59525973,0.053949423,0.053949423,0.40474027,0,281.81345,177.31842,16.070677,16.070677,120.5657,0,1.42,-1.419,1.42,-1.419,0.13309859,0.23960535,0.94605058,0.59525973,0.053949423,0.053949423,0.40474027,0,281.81345,177.31842,16.070677,16.070677,120.5657,0,0.13309859,0.23960535,17.355371,9.2091837,5.2897959,11.509884,5.9692655,3.3686399,3.271693,44.385895,19.932104,8.4279575,2,0,0,0,16,31.30941,0,0,0,236.47699,19.420795,0,3.8406839,0,5.6876111,10.999887,68.587364,30.233366,5.2434282,0,179.61742,0,33.326015,8.1373501,34.862103,31.059357,0,28.216324,3.185575,176.43184,26.613869,33.326015,50.09,0.69791669,297.88412,397.35831,3.697,4.798717,-145.54198,-962.73383,35.542751,-9.3639002,9.3639002,-0.57365,63.708958,4.4543324,3.9664326,46.125889,0.028544512,-1.7568259,0.84866631,4.2172875,0.31075785,8.0342379,42.159454,4.3506341,-145.79091,-955.8009,29.1567,-9.3194399,9.3194399,-0.61352998,0.77190214,3593.3086,3.5996006,4.4625416,-134.88385,-944.20209,31.715349,-9.5436001,9.5436001,-0.62259001,534.87921,289.23886,245.64034,510.68259,24.196629,410.71921,348.56363,43.59853,62.155552,0.54075551,0.45924452,0.95476246,0.045237556,0.76787281,0.65166795,318.22748,0.98702431,0.15533327,3.0868015,2.0532398,1.2165809,280.96875
mol3128,Clc1ccc(c(Cl)c1)C1c2c(OC(N)=C1C#N)[nH0]([nH0]c2C(F)(F)F)c1ccccc1,209.5,12,0.5,1,6,3.2092686,9.5844164,2110,55,17,41,80.412437,1.9612789,11,5,0.11363637,17,44,1,5,0.11363637,25,1,16.425072,10.696153,9.2569332,5.7647429,0,451.23499,30,0,0,20,2,3,0,4,1,0,0,33,21.629028,12.637464,14.218564,7.9797463,0,0.37824166,6.044394,166,1.6980659,2.1715913,-2.1715913,0.20092213,0.12965237,15.513418,63.330685,30.187557,19.649082,0,0,9.0455017,51.228157,108.18351,0,62.889435,0,9.1548758,0,0.95070082,0.6269424,0.024797715,0.049299173,0.37305763,0.024501456,350.98184,231.45598,9.1548758,18.200378,137.72624,9.0455017,2.171,-2.171,2.171,-2.171,0.2008291,0.12989406,0.95070082,0.6269424,0.024797715,0.049299173,0.37305763,0.024501456,350.98184,231.45598,9.1548758,18.200378,137.72624,9.0455017,0.2008291,0.12989406,23.168043,9.0944004,4.4461246,18.143856,7.0583391,3.4287593,4.2688498,53.767723,20.370277,10.724444,2,0,0,1,21,27.163528,0,0,17.742489,268.57642,41.801922,0,5.7801838,43.897076,18.439579,0,47.661102,9.1278973,8.0001755,12.170312,150.90344,0,127.99223,10.51224,0,105.37916,7.7595162,42.955215,42.655148,141.14548,0,78.297287,76.860001,0.91362226,369.18222,493.89667,4.8847599,7.8467121,-262.74133,-1875.6666,-1.91479,-9.2806101,9.2806101,-0.90090001,69.80854,14.613446,-2.5548079,48.986279,0.024455972,-4.896493,1.0161581,6.7153358,0.42375773,-1.5471308,51.541084,8.4187279,-260.50369,-1857.2278,-40.51302,-9.62673,9.62673,-1.15276,0.45673683,7174.7446,3.9875107,7.5520229,-235.59767,-1827.5006,-38.42511,-9.3168697,9.3168697,-1.16372,617.73242,240.76717,376.9653,600.59943,17.133032,522.70551,818.39166,136.19812,295.68613,0.3897596,0.6102404,0.97226465,0.02773536,0.8461681,1.3248318,392.86517,1.2657918,0.14474688,3.4043112,2.0029492,1.2951912,356.48438
mol1334,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[nH0]1(c2ccccc2c(C)c1C)c1ccccc1,131.5,8,0.5,1,4,2.6628323,8.8269596,876,53,21,51,88.476059,1.7348248,18,7,0.13207547,22,53,3,7,0.13207547,28,0,17.536411,12.850853,9.5534267,6.8927345,0,450.40698,33,0,0,22,0,0,0,4,7,0,0,35,24.283728,14.974327,15.628805,9.5873537,0,0.3442024,6.129283,170,8.6733696e-09,2.7623026,-2.7623026,0.11356085,0.12648761,41.199959,90.212708,0,0,18.782692,6.6995511,13.399102,76.468605,73.529427,0,0,0,101.79314,7.7675405,0.65466768,0.60383171,0.25487959,0.34533229,0.39616826,0.090452716,281.41071,259.55872,109.56068,148.44203,170.29401,38.881344,2.763,-2.7609999,2.763,-2.7609999,0.11364459,0.12640348,0.65466768,0.60383171,0.25487959,0.34533229,0.39616826,0.090452716,281.41071,259.55872,109.56068,148.44203,170.29401,38.881344,0.11364459,0.12640348,27.585306,12.3008,6.4156828,18.975868,8.3544941,4.3170543,4.8040538,60.736275,25.425726,11.658846,1,0,0,1,18,0,0,0,0,249.21152,150.44897,13.566921,5.36414,25.385227,23.155941,0,152.80502,5.9423227,0,0,201.54887,0,80.165703,12.0819,21.256849,27.284319,152.80502,11.185751,15.744092,194.07503,0,66.652031,162.62,0.82076639,429.85272,548.76392,6.4070001,1.2514392,-265.52716,-2015.9584,82.310966,-8.1545801,8.1545801,-2.53843,93.035149,12.824089,-17.538164,50.904457,0.133536,-14.547709,2.2890229,7.0695357,10.699505,19.81451,68.442619,1.5655756,-266.16699,-1996.2834,93.955811,-8.31394,8.31394,-2.67189,0.23957297,11466.492,5.045599,1.8578194,-241.92813,-1976.973,13.71594,-8.1366596,8.1366596,-2.55282,697.27734,332.64078,364.63654,453.72797,243.54935,919.08643,1006.7615,31.995777,87.675056,0.47705662,0.52294338,0.6507138,0.3492862,1.3181075,1.4438466,447.39471,1.1321648,0.055176325,4.5596671,2.0565624,1.0710495,397.82812
mol1795,FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1cccc([N+](=O)[O-])c1,151,13,0.46153846,0.85714287,7,3.4760568,9.2270746,1890,42,12,37,74.411079,2.0111103,10,5,0.12820514,12,39,4,6,0.15384616,23,0,13.343645,8.6961527,7.4099107,4.4820509,0,377.28198,27,0,0,16,0,3,0,5,3,0,0,29,19.604084,10.328063,12.769876,6.4048314,0,0.40063059,5.8579812,142,1.624403,2.3425055,-2.3425055,0.18705004,0.11244189,31.209358,49.116058,0,22.018116,0,6.6995511,21.995033,36.764713,49.019615,0,58.44334,0,47.497971,0,0.76393706,0.59401226,0.14716017,0.23606291,0.40598771,0.088902749,246.5712,191.72563,47.497971,76.192551,131.03812,28.694584,2.3440001,-2.3410001,2.3440001,-2.3410001,0.18686007,0.11234515,0.76393706,0.59401226,0.14716017,0.23606291,0.40598771,0.088902749,246.5712,191.72563,47.497971,76.192551,131.03812,28.694584,0.18686007,0.11234515,21.702734,9.212018,5.3314347,15.142048,6.3306332,3.6226919,3.550324,44.40493,19.395069,8.7276888,3,0,0,1,14,32.409,0,0,9.4210396,191.0759,80.378334,0,3.3278,3.0017917,43.505638,23.862217,50.935009,0,33.326015,0,158.78867,0,53.150581,9.1572104,30.947832,78.206352,61.696316,0,26.158472,158.78867,10.772279,0,102.88,0.91209841,322.76376,413.64175,3.8037601,2.0386324,-244.17014,-1530.9288,-14.28997,-9.2184896,9.2184896,-1.79106,88.097107,29.093863,0.035378765,47.476177,0.00032997259,-8.5539055,0.84687281,4.6580019,0.9869296,6.0218592,47.4408,1.9769926,-243.73831,-1523.4503,-30.606569,-9.2374496,9.2374496,-1.89963,0.98361588,7483.0405,4.4535465,1.509288,-219.30635,-1480.9561,-55.641521,-9.1815901,9.1815901,-1.98434,576.87817,251.05794,325.82022,455.78625,121.09191,588.4798,762.74518,74.762306,174.26538,0.43520096,0.56479901,0.79009104,0.20990899,1.0201111,1.3221946,335.48172,1.2525183,0.0035719264,4.241714,2.0769539,0.25350857,301.21875
mol3703,FC(F)(F)C=1[nH0]2[nH0]c(N)c(N=Nc3ccc4ccccc4c3)c2N=C(C)C=1,246,13,0.46153846,0.85714287,7,3.5123618,9.2052202,1901,45,15,40,69.448097,1.7362024,13,5,0.11627907,16,43,3,6,0.13953489,24,0,14.066113,10.118802,7.963604,5.1427345,0,370.33798,27,0,0,18,0,3,0,6,0,0,0,30,19.181435,11.775657,12.825519,7.1320119,0,0.41024774,5.9068904,150,1.3644747,2.0655935,-2.0655935,0.2102996,0.13722143,19.495708,40.822639,23.937576,29.080677,0,0,9.0455017,59.92947,61.274521,18.842079,45.146946,5.6825762,6.6511192,0,0.93317097,0.6174469,0.038553786,0.066829033,0.3825531,0.028275251,298.5296,197.5267,12.333695,21.379198,122.3821,9.0455017,2.0639999,-2.063,2.0639999,-2.063,0.21027131,0.13717887,0.93317097,0.6174469,0.038553786,0.066829033,0.3825531,0.028275251,298.5296,197.5267,12.333695,21.379198,122.3821,9.0455017,0.21027131,0.13717887,20.280001,8.0246916,4.3022122,13.914362,5.4190016,2.8709943,2.7926648,48.619308,21.780691,9.2887363,4,0,0,1,15,33.945694,0,0,17.742489,205.0649,49.179329,0,5.5430999,32.897186,28.955841,0,0,0,50.111546,0,149.04816,0,88.375687,9.7860403,0,113.43147,7.7595162,0,18.072012,174.04266,2.7567475,33.326015,80.919998,0.8401283,319.90881,440.81122,4.2237601,1.7051105,-224.48404,-1464.6584,46.91396,-8.5490599,8.5490599,-1.34501,67.393364,11.4248,3.101063,48.383286,0.030463187,-2.8055224,-0.96127659,5.0377545,1.0563138,3.478339,45.282219,2.8299487,-223.93259,-1464.7931,-3.7755799,-8.5633602,8.5633602,-1.59837,0.57450902,8086.0767,4.6727204,2.16255,-200.55119,-1418.0432,2.53988,-8.6692696,8.6692696,-1.59001,601.5097,306.50357,295.00616,575.19775,26.311995,632.62335,608.59772,11.497418,24.025679,0.50955713,0.49044287,0.95625675,0.043743256,1.051726,1.0117836,350.63281,1.1580979,0.063856691,4.461596,1.8093613,1.12744,319.78125
mol3752,[Cl+3]([O-])([O-])([O-])[O-].O=C(Nc1ccccc1)c1cc([o+]c(c1)C(C)(C)C)C(C)(C)C,250.5,10,0.89999998,9,1,3.1881735,8.8154621,1198,34,12,54,86.604156,1.6037806,26,11,0.2037037,12,54,1,11,0.2037037,41,0,17.624836,13.541451,9.779397,6.8153839,0,411.88199,28,0,0,20,1,0,0,1,6,0,0,28,21.750711,14.836499,12.570517,8.3601732,0,0.37123233,5.8073549,140,3.2426222e-08,2.3476532,-2.3476532,0.14413625,0.13721681,83.476501,56.57605,0,8.6190128,0,12.949531,16.917038,136.99588,36.764713,14.74075,0,67.279411,13.566921,0.13689101,0.75257999,0.60149759,0.18075696,0.24742004,0.39850244,0.066663072,337.17291,269.48456,80.983223,110.84979,178.53813,29.86657,2.348,-2.348,2.348,-2.348,0.1439523,0.13713799,0.75257999,0.60149759,0.18075696,0.24742004,0.39850244,0.066663072,337.17291,269.48456,80.983223,110.84979,178.53813,29.86657,0.1439523,0.13713799,26.035715,10.346939,10.5625,22.122105,8.7358141,8.8774958,6.9019499,60.628616,37.469383,10.650142,5,0,2,1,17,78.342575,0,17.244507,5.6825762,304.05945,36.56612,0,4.9327998,0,23.269535,100.00406,0,37.945435,9.5073462,0,123.50229,0,202.71283,9.7656202,133.37363,0,0,14.083217,20.767498,123.50229,5.2587838,199.95609,110.52,0.77881593,448.02267,528.85663,6.382,25.216869,-234.25789,-1813.3851,237.91373,-9.6844997,9.6844997,-3.5297401,77.543472,14.543262,-7.8076839,43.747757,0.14890689,-37.159683,0.92479563,5.8064013,9.7265577,12.372351,51.555443,26.435064,-234.02736,-1794.1067,328.87991,-9.2947702,9.2947702,-3.78123,5.6937103,7523.7075,4.2739511,26.383604,-217.03085,-1803.2222,-66.403633,-10.28945,10.28945,-3.87345,647.49304,344.28873,303.20435,480.06445,167.42862,808.38995,711.92377,41.084396,96.466156,0.53172576,0.46827427,0.74142021,0.25857979,1.248492,1.0995079,445.35083,1.0823867,0.20488413,3.3449457,2.1068416,1.5140605,380.53125
mol666,O=C(Nc1ccccc1C=Cc1ccccc1)c1ccccc1,98,13,0.46153846,0.85714287,7,3.449861,8.7422552,1316,31,18,40,51.151588,1.2787898,17,5,0.11904762,18,42,2,6,0.14285715,22,0,12.645853,11.737604,7.513525,6.809401,0,299.37299,23,0,0,21,0,0,0,1,1,0,0,25,15.907567,14.200459,11.3265,9.9326534,0,0.45137304,5.643856,114,1.4534817,1.5086956,-1.5086956,0.16990444,0.21317884,8.9080906,68.246178,0,8.6190128,0,12.949531,0,41.181789,159.31375,0,0,0,13.566921,0.13689101,0.91482437,0.68451321,0.043793038,0.085175633,0.31548679,0.041382596,286.26883,214.19936,13.703812,26.653343,98.722809,12.949531,1.5089999,-1.51,1.5089999,-1.51,0.16964878,0.21324503,0.91482437,0.68451321,0.043793038,0.085175633,0.31548679,0.041382596,286.26883,214.19936,13.703812,26.653343,98.722809,12.949531,0.16964878,0.21324503,17.811199,9.4746094,5.5,11.732289,6.1106944,3.4906445,3.1170623,50.197479,20.202518,9.4977198,1,0,0,1,19,13.566921,0,0,5.6825762,259.56152,19.649082,0,5.1093001,0,23.269535,0,0,33.418941,0,0,247.00458,35.286369,2.7567475,9.6207199,23.862217,0,0,9.5567245,20.767498,247.00458,40.545151,0,29.1,0.67476583,312.92218,443.66946,5.461,3.6080759,-149.53067,-1044.21,79.464027,-8.6791201,8.6791201,-0.31536001,77.021965,5.1572533,-0.75298363,54.161507,0.043384634,-2.3573804,1.186186,4.8161483,0.28540578,11.657489,54.91449,3.3393493,-149.69666,-1035.9838,63.849998,-8.6541996,8.6541996,-0.39135,0.47022927,4731.2163,3.9753933,3.5161362,-138.94221,-1025.381,56.506599,-8.6426401,8.6426401,-0.43983001,573.78821,303.13452,270.65369,542.00299,31.785233,457.42999,408.68707,32.480835,48.742928,0.52830386,0.47169614,0.94460458,0.055395409,0.79721051,0.7122612,342.49969,0.96679139,0.054481838,3.24564,2.7458823,0.75757605,309.65625
mol3810,Brc1ccc(N2C(=O)C3N(N=C(C(=O)c4ccc(Cl)cc4)C3C2=O)c2ccccc2)cc1,256,14,0.5,1,7,3.469022,9.7448483,2720,57,18,47,82.913445,1.7641158,15,4,0.078431375,18,51,4,4,0.078431375,29,0,18.824493,13.160254,10.99031,7.2527766,0,508.759,32,0,1,24,1,0,0,3,3,0,0,36,22.405048,15.543242,15.452397,10.082483,0,0.36708876,6.1699252,178,1.3870158,2.1725564,-2.1725564,0.1173525,0.13132142,19.945431,66.414955,9.8455114,0,21.408051,12.949531,0,122.54904,109.9715,0,9.4210396,0,40.700764,0,0.81835121,0.68402314,0.098499969,0.18164881,0.31597686,0.08314883,338.14749,282.64233,40.700764,75.058342,130.56348,34.357582,2.174,-2.174,2.174,-2.174,0.11729531,0.13109475,0.81835121,0.68402314,0.098499969,0.18164881,0.31597686,0.08314883,338.14749,282.64233,40.700764,75.058342,130.56348,34.357582,0.11729531,0.13109475,23.728395,9.9323606,4.5186982,18.86705,7.8355756,3.5450265,4.6198187,63.177895,24.942104,12.514521,4,0,0,0,20,50.121803,0,0,0,296.6058,54.456234,0,4.8192,6.1261058,18.961926,51.706402,0,31.458588,16.663008,0,235.91711,0,90.616234,12.71155,71.586647,16.663008,10.536901,7.1675434,12.069206,229.36139,18.961926,85.102737,70.050003,0.89173645,413.20584,570.52618,4.5180001,2.6259875,-242.07344,-1844.285,111.51616,-8.8887701,8.8887701,-1.00212,132.26494,57.507549,-5.1411915,55.739452,0.81965214,-4.1826468,-0.82614988,6.5958319,1.0210685,12.428601,60.880642,2.188005,-241.35884,-1830.6936,56.148548,-9.02666,9.02666,-0.96276999,0.41458872,13842.945,5.2162476,2.3024127,-221.50214,-1806.309,65.756203,-8.8218002,8.8218002,-0.98100001,716.25385,285.97028,430.2836,635.32892,80.924919,621.69934,935.43652,144.31332,313.73718,0.39925826,0.60074174,0.88701642,0.11298357,0.86798745,1.3060125,439.84177,1.2330749,0.090389252,3.4935856,3.038275,1.0503397,412.59375
mol851,O=C1CC2C3CCC4CCCCC4(C)C3CCC2(C)C1,108,9,0.44444445,0.80000001,5,2.8365607,8.3774328,692,40,0,50,54.275471,1.0855094,30,2,0.03773585,0,53,1,2,0.03773585,52,0,13.288717,12.880469,9.045825,8.8417006,0,274.448,20,0,0,19,0,0,0,0,1,0,0,23,13.957819,12.957819,9.5284405,8.9510899,0,0.51481563,5.523562,120,1.6387355,0.9870398,-0.9870398,0.13594517,0.30128628,145.36421,0,8.458519,0,0,0,0,52.207878,54.89798,0,0,0,13.566921,0,0.95057505,0.43961659,0.049424928,0.049424928,0.56038338,0,260.92859,120.67278,13.566921,13.566921,153.82272,0,0.99299997,-0.986,0.99299997,-0.986,0.13494462,0.30121705,0.95057505,0.43961659,0.049424928,0.049424928,0.56038338,0,260.92859,120.67278,13.566921,13.566921,153.82272,0,0.13494462,0.30121705,13.648394,4.4967132,1.8888888,13.022482,4.279418,1.7942191,2.786432,54.245789,33.754211,8.1900082,1,0,0,0,18,13.566921,0,0,0,225.73601,8.458519,0,4.9882998,0,5.6876111,23.862217,0,17.643185,0,0,0,188.68405,66.652031,8.1351004,23.862217,0,17.643185,0,0,188.68405,5.6876111,66.652031,17.07,0.64782548,274.49551,423.64496,4.6690001,3.1700125,-137.40891,-1153.261,-94.104538,-10.27339,10.27339,0.97433001,67.782753,16.505867,-1.0259928,35.392498,0.00033774378,-2.2603002,0.21776311,8.3230581,0.022955876,7.3432317,36.418491,2.6702366,-137.80124,-1133.2965,-47.331501,-10.52516,10.52516,0.73088002,0.56183386,2942.0481,3.274122,3.0265648,-130.52673,-1141.8496,-91.227303,-10.50019,10.50019,0.89494997,482.21985,378.8941,103.32574,444.52502,37.694809,376.24185,101.87917,275.56836,274.36267,0.78572899,0.21427101,0.92183065,0.078169346,0.78022891,0.21127121,308.63629,0.90353251,0.17924199,2.8494296,1.5483006,1.2063625,303.75
mol1131,FC(F)(F)C(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F,121,10,0.5,1,5,3.2118034,8.901207,1312,38,6,29,64.178223,2.2130423,5,7,0.24137931,6,29,3,7,0.24137931,20,0,11.012856,5.309401,5.6195869,2.6040592,0,361.15399,24,0,0,10,0,6,0,3,5,0,0,24,18.869879,6.0080719,10.746924,3.3770101,0,0.41381684,5.5849624,122,2.8928096,2.6676009,-2.6676009,0.15354685,0.11997859,12.254904,37.372517,6.6995511,8.6190128,12.949531,6.6995511,24.790556,12.254904,0,0,71.451813,0,81.429016,0.13689101,0.54122788,0.60173917,0.29697236,0.45877212,0.39826083,0.16179976,148.65269,165.27263,81.56591,126.00555,109.38562,44.439636,2.668,-2.6689999,2.668,-2.6689999,0.15367316,0.11989509,0.54122788,0.60173917,0.29697236,0.45877212,0.39826083,0.16179976,148.65269,165.27263,81.56591,126.00555,109.38562,44.439636,0.15367316,0.11989509,22.041666,8.1314831,6.046401,16.577517,6.0341339,4.4436283,4.1679568,31.585964,16.814035,6.1044402,1,0,0,1,14,13.566921,0,0,5.6825762,147.23291,100.91028,0,3.1823001,0,52.959801,23.862217,101.87002,4.4107962,0,0,52.929554,0,98.030922,6.3980498,38.033447,89.760681,121.79984,0,26.280993,52.929554,5.2587838,0,120.74,1.1623502,274.65823,310.71014,2.4465201,2.5018454,-280.89886,-1572.084,-303.56558,-10.70939,10.70939,-2.2032599,52.182129,11.945292,-18.03964,25.032158,0.00022073115,-14.066815,2.1478529,3.6723232,3.3768091,9.3842812,43.0718,3.6609073,-279.72827,-1556.2454,-255.6356,-11.25593,11.25593,-2.29635,0.57658339,5271.1099,3.8203647,2.5641627,-253.89008,-1515.2792,-336.87357,-10.54893,10.54893,-2.24459,463.21704,125.41376,337.80328,277.83319,185.38385,334.60391,901.59698,212.38953,566.9931,0.27074513,0.7292549,0.59979051,0.40020946,0.72234797,1.9463812,268.186,1.5564886,0.04841277,3.2312057,1.521333,0.71095902,232.03125
mol382,Clc1ccc([nH0]2[nH0]cc(C=O)c2N)cc1,80,9,0.44444445,0.80000001,5,2.8341997,7.4985766,368,21,11,23,42.067757,1.8290329,8,3,0.125,11,24,1,3,0.125,12,0,8.4780207,5.4641018,4.6454539,2.6487174,1,221.64699,15,0,0,10,1,0,0,3,1,0,0,16,10.836499,6.5520415,7.2195454,3.7828231,0,0.59002918,5,76,1.9051217,1.2115444,-1.2115444,0.12770134,0.24393888,4.5197463,46.980938,32.693974,18.504883,0,0,0,49.019615,29.581947,0,9.4210396,0,20.21804,0,0.90415275,0.5131343,0.095847271,0.095847271,0.4868657,0,190.72214,108.24064,20.21804,20.21804,102.69954,0,1.211,-1.212,1.211,-1.212,0.12799339,0.24422443,0.90415275,0.5131343,0.095847271,0.095847271,0.4868657,0,190.72214,108.24064,20.21804,20.21804,102.69954,0,0.12799339,0.24422443,11.484375,4.8884296,2.3971462,8.5243235,3.5436316,1.7041839,2.0138042,29.216345,11.443656,5.8478394,2,0,0,1,9,22.987961,0,0,17.742489,141.90219,17.890114,0,1.9467,32.897186,18.439579,20.14522,0,27.047791,0,0,94.044449,0,41.476562,5.8713899,23.862217,18.439579,0,3.185575,8.5852747,120.68428,0,59.293865,60.91,0.83596927,210.94019,265.13773,1.786,1.9758165,-117.21138,-605.55255,60.0434,-9.0555696,9.0555696,-0.59285003,38.864445,10.613879,-2.3483987,23.478619,0.00064885209,-3.2074249,1.2517114,3.5161915,3.2965682,0.0033961858,25.827017,0.98722893,-116.56355,-601.13678,37.668041,-9.2989798,9.2989798,-0.86572999,0.43556297,2521.4927,3.3728571,1.8656484,-104.22276,-585.00085,35.577358,-9.0725002,9.0725002,-0.85292,403.43658,220.49425,182.94234,364.05045,39.38612,267.01852,221.7261,37.551918,45.292431,0.54654008,0.45345995,0.90237343,0.097626545,0.66185999,0.54959345,220.02016,1.0968381,5.6893819e-06,2.8728783,1.5301746,0.0068525113,202.07812
mol2784,S1c2[nH0][nH0]c([nH0]2NC1C=Cc1ccccc1)c1cccc([N+](=O)[O-])c1,191,14,0.5,1,7,3.5801616,8.9626455,1651,36,17,38,68.219017,1.7952374,13,4,0.097560972,17,41,2,5,0.12195122,22,0,13.758299,9.4282036,8.4523363,4.9373927,0,351.38998,25,0,0,17,0,0,0,5,2,0,1,28,17.225405,11.242276,12.20351,7.0993195,0,0.43513325,5.8073549,134,1.2774186,1.7979796,-1.7979796,0.15117051,0.14367759,26.718348,60.33469,8.6190128,11.190562,13.166624,6.6995511,0,2.2085397,130.05475,18.842079,0,3.8753545,33.931049,0,0.81728399,0.59850287,0.11977676,0.182716,0.40149716,0.062939234,257.96799,188.91177,37.806404,57.672577,126.72879,19.866175,1.799,-1.799,1.799,-1.799,0.15119511,0.14341301,0.81728399,0.59850287,0.11977676,0.182716,0.40149716,0.062939234,257.96799,188.91177,37.806404,57.672577,126.72879,19.866175,0.15119511,0.14341301,18.367348,8.3471403,4.2958579,13.394169,6.0005288,3.0550978,3.2148838,48.592308,20.387691,9.5437117,2,0,0,1,16,18.842079,0,0,9.4210396,210.77478,64.987785,0,3.3139999,0,60.076431,2.3471277,50.935009,3.185575,0.69307917,0,181.94534,17.643185,34.976288,9.6595097,7.0856161,35.102585,51.628086,5.5327024,26.158472,176.43184,17.643185,32.21954,88.559998,0.81709009,315.64056,430.05051,4.2259998,11.010016,-182.87581,-1214.7024,199.65779,-8.8499899,8.8499899,-1.27546,65.699524,13.483837,-0.75120568,41.851883,0.051386505,-8.4893589,-0.58140665,5.6119208,0.53303295,5.2819033,42.603088,10.462397,-184.68793,-1211.3853,155.6521,-9.4651899,9.4651899,-1.41071,1.4704844,7936.9292,4.7526031,10.817331,-164.43428,-1180.7081,161.59918,-9.2863102,9.2863102,-1.4378999,593.72021,283.18109,310.53915,492.75125,100.96899,509.44278,558.65991,27.358067,49.217159,0.47696048,0.52303952,0.82993847,0.17006154,0.8580519,0.94094813,346.95291,1.1270967,0.059110757,4.5530567,1.5679705,1.1069711,311.76562
mol3506,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=Nc1ccc(O)c(C)c1)C,231.5,13,0.46153846,0.85714287,7,3.4278975,9.4478302,2134,52,18,49,71.888229,1.4671068,20,7,0.13461539,18,52,3,8,0.15384616,31,0,16.125305,13.928204,9.2454395,7.4760675,0,384.435,29,0,0,24,0,0,0,2,3,0,0,32,20.543242,16.258783,13.969234,10.420687,0,0.38828552,6,156,1.5017185,2.1489043,-2.1489043,0.12452826,0.1673266,27.800856,97.108414,0,0,20.648346,12.949531,0,113.23331,73.529427,0,0,0,19.249496,15.535081,0.82007194,0.58293569,0.091525242,0.17992803,0.41706428,0.088402793,311.67203,221.54732,34.784576,68.382454,158.50714,33.597878,2.1500001,-2.152,2.1500001,-2.152,0.12465116,0.16728625,0.82007194,0.58293569,0.091525242,0.17992803,0.41706428,0.088402793,311.67203,221.54732,34.784576,68.382454,158.50714,33.597878,0.12465116,0.16728625,22.203125,9.6465025,4.6210938,15.183695,6.499444,3.079453,3.4029508,60.181862,26.122141,11.206075,4,0,0,2,17,19.249496,0,0,0,255.14445,56.664776,27.133842,5.4406199,28.509541,8.0155315,23.862217,25.385227,6.37115,19.971104,0,216.96164,0,80.165703,11.51916,23.862217,42.170757,28.509541,14.800153,13.513671,211.71822,8.0155315,66.652031,73.129997,0.72374719,380.05447,531.17303,4.5489998,6.2814403,-204.71649,-1672.3489,7.3603301,-8.3751497,8.3751497,-0.90504998,118.74775,9.568656,-1.3198489,68.261772,0.095580347,-4.5134411,1.9614882,6.5977707,0.24683237,32.262486,69.581619,6.2486796,-205.12697,-1658.2909,-20.528839,-8.3213997,8.3213997,-0.97926003,0.76902062,5362.8892,3.7349772,6.1136794,-188.88693,-1641.8038,-23.634701,-8.4256601,8.4256601,-0.96607,641.19098,385.17493,256.01605,548.40637,92.784584,828.1261,550.94653,129.15887,277.17957,0.60071796,0.39928204,0.85529339,0.14470664,1.2915436,0.85925496,403.38284,1.0181601,0.40739474,3.0792227,2.0898333,1.9653903,377.57812
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mol2510,O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=CC(=O)c1oc(C)cc1,178.5,15,0.46666667,0.875,8,3.6794293,8.8229561,1599,32,16,37,57.975769,1.5669127,13,6,0.15384616,16,39,3,7,0.17948718,20,0,12.761958,10.273502,7.1627941,5.5534182,1,323.30399,24,0,0,18,0,0,0,1,5,0,0,26,17.104084,12.112519,11.524878,7.8264999,0,0.43739632,5.7004399,124,1.3569368,1.895625,-1.895625,0.14304696,0.24094009,39.514507,46.681892,25.375559,8.458519,8.458519,6.6995511,0,116.78691,0,0,0,0,47.497971,5.0075121,0.7777741,0.55600327,0.17244259,0.2222259,0.44399676,0.049783316,236.81738,169.29239,52.505482,67.663551,135.18855,15.158071,1.9,-1.895,1.9,-1.895,0.14263158,0.24116094,0.7777741,0.55600327,0.17244259,0.2222259,0.44399676,0.049783316,236.81738,169.29239,52.505482,67.663551,135.18855,15.158071,0.14263158,0.24116094,18.781065,8.5895061,5.0192595,12.3163,5.5192504,3.1780255,2.8323646,45.458309,20.25769,8.7673302,1,0,0,0,13,13.566921,0,0,0,193.72997,87.93071,0,4.6523199,0,12.773228,0,50.935009,40.208679,19.014692,0,167.42305,17.643185,36.082764,8.7607899,49.962524,0,50.935009,16.346462,11.391144,158.78867,23.330795,33.326015,89.169998,0.78639233,304.48093,411.12305,3.4460001,3.1701138,-185.8287,-1155.782,22.88645,-9.0820198,9.0820198,-1.65303,44.257687,10.768446,-4.1305256,27.556665,0.02265273,-8.8505659,0.63484049,3.1368608,0.42610165,2.1382215,31.687191,4.0214591,-186.30496,-1149.3983,-0.74721998,-9.0794897,9.0794897,-1.60454,1.2393186,7406.2681,4.7862368,3.2750666,-171.61363,-1132.667,-12.13236,-9.1995296,9.1995296,-1.68051,585.98962,306.90781,279.08182,448.47809,137.51152,583.12482,528.86005,27.825998,54.264809,0.52374274,0.47625726,0.76533455,0.23466547,0.99511123,0.90250748,338.08054,1.0541269,0.010684922,4.3090105,2.1018333,0.44541335,306.70312
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mol2605,OC1CCC2(C)C(=CCC3C2CCC2(C)C(O)CCC32C)C1,183,10,0.5,1,5,2.9325483,8.6528368,885,50,0,54,62.325363,1.1541734,32,5,0.087719299,0,57,1,5,0.087719299,56,0,14.438033,13.543606,9.3681345,8.851737,0,304.474,22,0,0,20,0,0,0,0,2,0,0,25,15.750712,13.750712,10.311132,9.1564322,0,0.47938794,5.643856,134,1.6808134,1.4540905,-1.4540905,0.14428277,0.26922247,115.16542,22.606016,0,0,20.648346,0,0,69.610504,70.706474,0,0,0,0,15.535081,0.88486582,0.49591482,0.049431983,0.11513416,0.50408518,0.065702178,278.08841,155.85207,15.535081,36.183426,158.41978,20.648346,1.457,-1.454,1.457,-1.454,0.14413178,0.26891333,0.88486582,0.49591482,0.049431983,0.11513416,0.50408518,0.065702178,278.08841,155.85207,15.535081,36.183426,158.41978,20.648346,0.14413178,0.26891333,15.5232,4.7619047,1.8554688,14.962255,4.5814662,1.7828053,3.1158662,58.141376,34.982624,8.7787905,2,0,0,2,20,0,0,0,0,254.04446,0,27.133842,4.0611,50.770454,0,12.937299,0,8.8215923,3.185575,0,17.643185,150.94725,99.978043,8.8333597,0,50.770454,8.8215923,16.122873,0,168.59042,0,99.978043,40.459999,0.6647352,314.27185,458.03802,3.3729999,2.7677011,-158.02533,-1373.3402,-121.94765,-9.2235403,9.2235403,1.29436,254.00169,129.51038,-0.16384868,78.848862,0.19952506,-3.2517524,-0.82003772,28.808792,0.087541051,17.55319,78.992912,2.4167409,-158.50696,-1351.2773,-65.616119,-9.4810104,9.4810104,0.76899999,0.572119,3566.7969,3.4226625,2.891125,-149.70326,-1361.7789,-114.09803,-9.3067598,9.3067598,1.06203,512.06982,387.30151,124.76829,433.56665,78.503166,564.29834,181.41309,262.53323,382.88522,0.75634515,0.24365483,0.84669441,0.15330559,1.1019949,0.35427412,338.83682,0.93486547,0.19127801,3.0867476,1.5173324,1.3499995,325.6875
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mol1,O=C1Cc2ccccc21,14,5,0.40000001,0.66666669,3,2.0374763,6.0111661,82,9,6,15,19.093584,1.2729056,6,0,0,6,16,1,0,0,9,0,4.9247561,4.5165076,2.9885812,2.784457,0,118.13499,9,0,0,8,0,0,0,0,1,0,0,10,6.2675848,5.2675848,4.3770099,3.7996597,0,0.80634952,4.321928,48,1.9917506,0.55215758,-0.55215758,0.3037563,0.52829289,19.440624,17.061544,0,8.458519,0,0,0,2.2085397,49.019615,0,0,0,13.566921,0,0.87638992,0.59035695,0.1236101,0.1236101,0.40964308,0,96.188843,64.795074,13.566921,13.566921,44.96069,0,0.551,-0.551,0.551,-0.551,0.30490017,0.52994555,0.87638992,0.59035695,0.1236101,0.1236101,0.40964308,0,96.188843,64.795074,13.566921,13.566921,44.96069,0,0.30490017,0.52994555,5.7600002,2,0.79778391,3.7926028,1.2373525,0.46401188,0.52142072,18.882757,7.517242,3.5572324,1,0,0,0,7,13.566921,0,0,0,83.459549,8.458519,0,1.42537,0,5.6876111,0,0,30.233366,18.868406,0,70.572739,0,0,3.44765,23.862217,0,0,6.37115,0,89.441139,5.6876111,0,17.07,0.71592176,109.75577,165.01105,1.539,3.0087588,-61.790962,-262.13068,34.34016,-9.7786903,9.7786903,-0.38433,32.127831,18.653997,0.10108809,14.236102,1.8300292e-05,-2.0459037,-3.0502079,2.5897408,0.0086898403,-0.30181804,14.135015,2.8890061,-61.930481,-261.95663,13.33594,-9.6495199,9.6495199,-0.44925001,0.55485678,465.92532,1.9859525,2.7227166,-57.766014,-255.49719,21.30443,-9.8412399,9.8412399,-0.44209,292.80704,173.26636,119.54068,254.99756,37.809479,95.469757,65.866913,53.72567,29.602844,0.59174246,0.40825754,0.87087238,0.12912764,0.3260501,0.22494991,138.13699,0.95898527,0.031031912,1.8531234,1.3826824,0.32644394,123.1875
mol812,S=C(Oc1ccccc1)Oc1ccccc1,106,10,0.5,1,5,3.0991461,7.6642308,495,18,12,26,38.886436,1.4956322,10,4,0.14814815,12,27,1,4,0.14814815,14,0,9.314744,7.2735028,5.250236,3.8213673,0,230.287,16,0,0,13,0,0,0,0,2,0,1,17,11.217332,8.8031187,7.8433366,5.6329932,0,0.56510133,5.0874629,76,1.6495332,1.0786093,-1.0786093,0.13516644,0.27521253,0,59.5709,48.069073,0,0,0,0,49.019615,73.529427,0,0,0,5.0075121,0,0.97870922,0.54234028,0.021290759,0.021290759,0.45765969,0,230.18901,127.55655,5.0075121,5.0075121,107.63997,0,1.0779999,-1.0779999,1.0779999,-1.0779999,0.135436,0.27551019,0.97870922,0.54234028,0.021290759,0.021290759,0.45765969,0,230.18901,127.55655,5.0075121,5.0075121,107.63997,0,0.135436,0.27551019,12.456747,6.6666665,4.4236112,9.4653683,4.9645457,3.2444677,2.9369533,34.051929,15.90407,6.7441807,1,0,0,0,10,31.384512,0,0,0,158.08495,38.609112,0,3.2012999,21.999775,5.2578826,0,0,0,0,0,176.43184,0,55.678886,6.6739001,0,21.999775,0,10.486856,0,176.43184,5.2578826,45.192028,50.549999,0.75715125,235.19652,304.14926,3.635,0.45497254,-114.24362,-635.2467,21.828871,-9.0853796,9.0853796,-0.36746001,69.086624,21.31769,-1.1105934,34.215153,0.071842901,-3.3618047,-0.41044983,3.3480289,0.074988715,10.544354,35.325748,0.75068837,-115.96938,-635.25098,-0.72188002,-9.3893995,9.3893995,-0.28042999,0.71169323,2655.7466,3.3959291,1.478341,-106.88603,-621.77087,22.51959,-9.2582102,9.2582102,-0.89111,455.87839,275.97394,179.90445,437.62234,18.256041,297.49991,193.937,96.069489,103.56291,0.60536748,0.39463255,0.95995414,0.040045857,0.6525861,0.42541388,255.6263,1.0299349,0.02227506,3.7918065,1.3720299,0.56592071,223.59375
mol1417,Brc1ccc([N+](=O)[O-])c2c(cccc12)C=O,135,6,0.5,1,3,2.5009327,7.7500443,389,27,10,22,39.789085,1.8085948,6,2,0.086956523,11,23,2,2,0.086956523,10,0,9.6000214,5.9641018,5.2498136,3.4433756,1,280.077,16,0,1,11,0,0,0,1,3,0,0,17,11.706742,7.1293921,7.6470656,4.8745747,0,0.56510133,5.0874629,82,2.19927,1.0666268,-1.0666268,0.26201579,0.27720785,18.924191,27.563503,4.2653861,18.504883,0,6.6995511,0,55.879753,36.764713,0,0,0,47.497971,0,0.7492016,0.64850748,0.2197963,0.2507984,0.35149252,0.031002095,161.90244,140.14244,47.497971,54.197521,75.957512,6.6995511,1.0650001,-1.067,1.0650001,-1.067,0.26197183,0.27741331,0.7492016,0.64850748,0.2197963,0.2507984,0.35149252,0.031002095,161.90244,140.14244,47.497971,54.197521,75.957512,6.6995511,0.26197183,0.27741331,12.456747,5.1041665,2.3397613,9.8345413,3.9608228,1.7922249,2.4345546,29.916758,10.063242,6.2124066,1,0,0,0,12,13.566921,0,0,0,157.63165,40.6306,0,3.3963001,0,7.0856161,20.14522,50.935009,27.047791,0,0,96.416954,0,48.710842,6.44139,30.947832,0,50.935009,3.185575,10.957781,88.215919,0,66.099312,62.889999,1.0024776,216.09995,279.38477,3.7820001,5.7852759,-130.42914,-684.76709,34.033241,-9.7537899,9.7537899,-1.79811,59.812836,6.9503345,-2.4841449,35.411701,0.13660811,-5.295361,1.2801843,6.4122753,0.23768334,9.6217327,37.895844,5.9211044,-130.39697,-682.42981,37.873039,-9.6735497,9.6735497,-1.73865,1.2644641,2555.2717,3.0205069,5.8984847,-120.90462,-669.08771,20.60047,-9.8712397,9.8712397,-1.82839,401.07568,150.64354,250.43216,295.04492,106.03076,160.43536,267.21112,99.788628,106.77575,0.37559876,0.62440121,0.73563403,0.26436597,0.40001267,0.6662361,225.67986,1.3384802,0.032034256,2.1049197,1.9830008,0.37674093,209.25
mol1569,O=C1OC(OC(=O)C1=Cc1ccccc1C)(C)C,141.5,9,0.44444445,0.80000001,5,2.9595907,8.0477905,597,27,6,32,45.394062,1.4185644,14,4,0.12121212,6,33,3,5,0.15151516,24,0,10.519745,8.8867512,5.6294456,4.4047008,0,246.26199,18,0,0,14,0,0,0,0,4,0,0,19,13.336499,9.9222851,8.3886471,5.7103434,0,0.52150291,5.2479277,94,1.967539,1.4684122,-1.4684122,0.20571107,0.18947178,38.388474,21.326929,2.2085397,1.1085443,0,0,29.416998,72.915016,49.019615,0,0,0,32.141354,0,0.75029618,0.62499011,0.13037741,0.24970382,0.37500986,0.11932641,184.96712,154.07599,32.141354,61.558353,92.449486,29.416998,1.467,-1.467,1.467,-1.467,0.2058623,0.18950239,0.75029618,0.62499011,0.13037741,0.24970382,0.37500986,0.11932641,184.96712,154.07599,32.141354,61.558353,92.449486,29.416998,0.2058623,0.18950239,14.409972,5.5510206,3.5261707,10.69199,4.0400248,2.5298073,2.3997724,37.183102,21.052898,6.6618576,2,0,0,0,12,27.133842,0,0,0,175.00198,34.424511,0,2.21452,0,15.490929,69.724205,0,6.37115,3.185575,0,70.572739,17.643185,99.978043,6.5419002,69.724205,0,0,9.5567245,0,70.572739,33.134113,99.978043,52.599998,0.75037324,246.52547,328.186,3.605,3.4531767,-141.6403,-877.49951,-120.73105,-9.7421904,9.7421904,-0.95666999,52.898922,12.56824,-6.0064869,26.372786,0.029578969,-1.5726508,0.15040232,2.2773967,0.2508285,11.500518,32.379272,3.3836467,-142.07034,-868.30176,-123.39794,-9.7165804,9.7165804,-0.94628,0.45635447,2265.2378,3.0329008,3.0765378,-132.22023,-862.15283,-132.78316,-9.8147202,9.8147202,-1.01961,445.86496,259.26175,186.60321,349.45285,96.412102,380.33698,273.74692,72.658524,106.59005,0.58148044,0.41851959,0.78376389,0.21623611,0.85303175,0.61396825,265.58142,1.0295099,0.12193785,3.0169013,1.428069,1.0534898,239.20312
mol2290,s1c2ccccc2[nH0]c1C(Oc1ccccc1)=Cc1ccc2OCOc2c1,170,11,0.45454547,0.83333331,6,3.351018,9.2423306,1854,39,21,42,65.011589,1.547895,15,4,0.086956523,22,46,1,5,0.10869565,23,0,15.109364,12.21266,9.3692236,6.3034182,0,373.43201,27,0,0,22,0,0,0,1,3,0,1,31,18.053831,14.518297,13.348469,9.0824833,0,0.41972107,5.9541965,148,1.2351427,1.8519932,-1.8519932,0.1013052,0.17011471,8.6756124,87.597382,16.917038,40.961891,0,0,0,79.922562,85.784325,0,0,0,5.6825762,7.5112681,0.96038508,0.5371545,0.03961489,0.03961489,0.4628455,0,319.85883,178.90074,13.193845,13.193845,154.15192,0,1.852,-1.852,1.852,-1.852,0.10151188,0.1700864,0.96038508,0.5371545,0.03961489,0.03961489,0.4628455,0,319.85883,178.90074,13.193845,13.193845,154.15192,0,0.10151188,0.1700864,18.992716,8.7885342,4.4518433,13.990755,6.3920274,3.2073138,3.312196,55.127895,25.746105,10.742001,1,0,0,0,17,5.6825762,0,0,0,259.97266,56.720509,0,5.6020999,32.999664,16.78553,0,22.984112,4.115149,0,0,219.85156,17.643185,47.007973,10.7126,0,49.785194,0,19.845432,8.1333561,211.71822,40.627296,31.277687,40.580002,0.76733732,333.05267,486.65952,6.198,0.89406991,-190.01768,-1394.1547,42.784672,-8.7771301,8.7771301,-0.91443002,79.853142,13.14402,-0.37774786,48.556805,0.018334819,-3.5109725,-0.13717343,5.4408007,0.17733344,12.830358,48.934551,0.7718724,-191.84673,-1390.6508,3.1317599,-8.8482103,8.8482103,-0.95621002,0.38150445,6580.3325,4.1977654,0.96059877,-176.19321,-1367.3555,36.337601,-8.9074898,8.9074898,-1.12365,617.63605,386.96902,230.66701,574.43884,43.197224,716.66663,427.19528,156.30203,289.47137,0.6265325,0.37346753,0.93006039,0.069939606,1.1603382,0.69166183,374.59781,1.0626316,0.098951451,3.9818792,1.9802847,1.2525618,351.42188
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mol878,s1cc([nH0]c1C(C#N)=Cc1ccc(OC)cc1)c1occc1,109,13,0.46153846,0.85714287,7,3.4400704,8.5978565,1165,29,16,34,56.467319,1.6608034,12,6,0.16666667,16,36,1,7,0.19444445,18,1,12.631821,9.6961527,7.4352326,4.3927345,0,308.36099,22,0,0,17,0,0,0,2,2,0,1,24,15.363597,11.53517,10.796356,6.3409014,0,0.46637034,5.5849624,112,1.4595472,1.6012161,-1.6012161,0.11236956,0.28817573,33.673271,82.790741,24.564892,28.219137,0,0,0,63.483059,38.740772,0,17.742489,0,5.6825762,5.0075121,0.96435499,0.43566012,0.035644982,0.035644982,0.56433988,0,289.21436,130.65642,10.690088,10.690088,169.24805,0,1.601,-1.6,1.601,-1.6,0.11242973,0.28812501,0.96435499,0.43566012,0.035644982,0.035644982,0.56433988,0,289.21436,130.65642,10.690088,10.690088,169.24805,0,0.11242973,0.28812501,16.84375,8.203125,4.3083901,11.734961,5.6076837,2.9048498,2.9911792,44.625515,21.210484,8.8991117,2,0,0,0,14,23.425066,0,0,0,230.63812,37.299717,0,4.475884,10.999887,16.78553,0,47.661102,4.115149,44.891212,0,152.97269,17.643185,36.521114,8.6294003,9.5073462,58.844772,0,25.960323,11.391144,141.58154,17.643185,66.661552,59.049999,0.77022773,299.90445,400.35043,3.155,5.1294494,-155.52841,-997.66986,86.428001,-8.6070499,8.6070499,-0.77925998,51.4673,12.599546,0.44633159,25.690105,0.057126682,-6.5150805,0.26164693,2.2910898,1.8983239,10.567787,25.243773,4.6288786,-157.27577,-996.97424,53.645302,-8.7369804,8.7369804,-0.81130999,0.40720743,4512.4023,3.8253765,4.7217984,-142.77675,-973.77258,82.305069,-8.8824701,8.8824701,-1.08874,557.3183,365.53891,191.7794,534.80188,22.516413,585.22778,306.84705,173.75952,278.38077,0.65588892,0.34411106,0.95959866,0.040401351,1.0500782,0.5505777,322.77887,1.0764798,0.082100138,3.6983969,1.9744476,1.0597062,286.45312
mol3374,O=C1C(=CNc2ccc(OC(=O)C)cc2)C2CCC1(C)C2(C)C,222,12,0.5,1,6,3.4391813,8.7079134,1297,39,6,46,64.576416,1.4038351,23,8,0.16666667,6,48,3,9,0.1875,39,0,14.10306,12.378315,8.0543661,6.6991944,1,313.397,23,0,0,19,0,0,0,1,3,0,0,25,16.828062,13.413849,10.753856,7.8744102,0,0.45137304,5.643856,128,1.4938449,1.5251679,-1.5251679,0.1730929,0.19128832,100.16733,29.78545,8.6190128,8.458519,0,14.708499,0,83.168159,56.243034,0,0,0,29.774488,0,0.86557966,0.51125163,0.089973666,0.13442035,0.4887484,0.044446692,286.4415,169.18568,29.774488,44.482986,161.73882,14.708499,1.528,-1.527,1.528,-1.527,0.17277487,0.19122462,0.86557966,0.51125163,0.089973666,0.13442035,0.4887484,0.044446692,286.4415,169.18568,29.774488,44.482986,161.73882,14.708499,0.17277487,0.19122462,17.811199,6.3786983,3.0178328,14.166964,5.0171752,2.353616,3.0903537,52.282238,29.635761,8.9147186,2,0,0,1,15,27.133842,0,0,5.6825762,237.20135,40.828846,0,3.9329,10.999887,31.443827,47.724434,0,4.4107962,3.185575,0,87.787094,37.736813,141.30423,8.9075699,47.724434,10.999887,4.4107962,8.4290028,20.767498,125.5239,13.433075,133.30406,55.400002,0.70894426,330.9245,442.06155,2.8080001,5.5170321,-169.83554,-1209.458,-64.026558,-8.6983995,8.6983995,-0.50158,322.56195,193.62587,-1.7597207,74.574516,0.2130155,-4.195869,-2.7973309,43.359718,0.095102228,13.587928,76.333885,6.8117776,-170.16246,-1191.4105,20.47501,-6.6841798,6.6841798,-2.9516101,1.0577091,6277.3535,4.475493,5.3197742,-158.22766,-1187.2345,-85.80854,-8.6113796,8.6113796,-0.48651999,574.20618,372.36688,201.83932,474.18655,100.01964,568.97656,308.20865,170.52756,260.76794,0.64848983,0.35151017,0.82581234,0.17418766,0.99089247,0.53675604,344.7269,1.0025195,0.087061144,4.1855726,1.4283966,1.2350004,312.60938
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mol452,Oc1ccccc1CCc1ccccc1,85,9,0.44444445,0.80000001,5,2.9578743,7.4788661,404,18,12,29,34.275513,1.1819142,14,4,0.13333334,12,30,0,4,0.13333334,18,0,8.55758,8.1103659,5.1687474,4.9451408,0,198.265,15,0,0,14,0,0,0,0,1,0,0,16,10.510225,9.5102253,7.3601732,6.7828231,0,0.59002918,5,72,1.679095,0.97915322,-0.97915322,0.22195165,0.3672165,17.061544,46.846992,0,0,10.324173,0,0,34.074608,98.03923,0,0,0,0,7.7675405,0.91550434,0.65330303,0.036277577,0.084495664,0.34669697,0.04821809,196.02238,139.88138,7.7675405,18.091713,74.232712,10.324173,0.98100001,-0.98100001,0.98100001,-0.98100001,0.22120285,0.36697248,0.91550434,0.65330303,0.036277577,0.084495664,0.34669697,0.04821809,196.02238,139.88138,7.7675405,18.091713,74.232712,10.324173,0.22120285,0.36697248,11.484375,5.915,3.5,8.1245642,4.070169,2.3539591,2.2045565,34.777103,15.304898,6.315083,1,0,0,1,13,0,0,0,0,178.31052,8.458519,13.566921,3.17734,25.385227,0,0,0,6.37115,37.736813,0,158.78867,0,5.2434282,6.1956801,0,25.385227,0,11.614578,0,196.52547,0,0,20.23,0.65819699,214.11409,301.2244,3.7320001,1.348401,-99.970772,-579.34821,-8.2452698,-9.0074797,9.0074797,0.31817999,37.558311,1.4916222,-0.1438095,32.317665,0.0064701093,-1.4958417,0.077918634,3.1721811,0.099114224,0.49245459,32.461475,1.298851,-100.16523,-576.2099,-8.0139904,-8.8487396,8.8487396,0.13719,0.32509133,2204.8201,3.3347521,1.2716292,-94.004578,-568.99005,-5.9167299,-9.1007099,9.1007099,0.21697,436.8829,256.88583,179.99706,399.72382,37.159077,252.005,176.5771,76.888794,75.427902,0.58799702,0.41200298,0.91494501,0.085055009,0.57682508,0.40417492,242.99052,0.93246323,0.031746395,3.2711885,1.4458989,0.58284461,212.625
mol1585,[I-].O=C(OC)CCC([N+]1(C)CC=CC1)CCC(=O)OC,142,10,1,0,0,3.0848317,8.2149324,751,24,0,44,68.872925,1.5652937,24,12,0.27906978,0,43,3,12,0.27906978,40,0,14.590361,9.9746914,6.6442943,3.6734333,1,397.25299,20,0,0,14,0,0,1,1,4,0,0,19,14.303119,10.388906,9.0141859,4.1329932,0,0.45294255,5.2479277,88,1.6810372e-07,2.5421548,-2.5421548,0.10310512,0.39336708,118.92365,94.630829,26.384649,0,0,29.416998,0,24.509808,0,0,0,0,27.133842,63.095566,0.68849814,0.29872587,0.23491409,0.31150183,0.70127416,0.076587752,264.44894,114.73921,90.229408,119.64641,269.35614,29.416998,2.543,-2.543,2.543,-2.543,0.10302792,0.39323634,0.68849814,0.29872587,0.23491409,0.31150183,0.70127416,0.076587752,264.44894,114.73921,90.229408,119.64641,269.35614,29.416998,0.10302792,0.39323634,20,9.8495998,6.549346,20.623772,10.173754,6.7731295,10.491059,50.301033,34.624969,9.0297222,2,1,1,0,12,27.133842,58.088055,0,0,247.36584,34.424511,0,-1.7182,69.871078,15.490929,73.706177,36.879158,0,103.66492,0,35.286369,75.473625,0,7.1346402,139.59529,0,0,3.9819686,0,110.75999,52.370083,103.66492,52.599998,0.93510896,384.09534,424.82001,2.3840001,11.150843,-171.59154,-1165.9354,-94.384644,-7.3689098,7.3689098,-0.0184,53.190502,16.001995,2.199616,31.024956,0.048024379,-52.224533,0.16953659,8.1334305,9.7743473,-2.1874385,28.825338,14.795397,-171.86897,-1147.1775,-39.16885,-6.4663701,6.4663701,-0.69380999,5.9270225,7026.3491,4.2056322,18.61289,-158.47989,-1139.5237,-139.71594,-4.8102398,4.8102398,-1.36084,615.88049,405.51123,210.36929,421.01749,194.86302,1031.2151,534.96912,195.14194,496.24594,0.65842515,0.34157485,0.68360257,0.31639746,1.6743752,0.86862481,375.91791,1.2373676,0.16352463,2.9057245,2.273917,1.1750221,321.04688
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mol3754,[I-].[nH0]1c(ccc2ccccc12)C=Cc1ccc([N+](C)(C)C)cc1,250.5,13,1,0,0,3.5129468,8.5698547,1220,32,16,44,59.537762,1.3531309,21,6,0.13333334,17,45,1,7,0.15555556,27,0,15.858093,12.428204,7.4825459,5.4700847,0,416.306,23,0,0,20,0,0,1,2,0,0,0,24,15.57914,14.372033,10.520988,7.9158163,0,0.43892586,5.5849624,116,8.940696e-08,2.0535598,-2.0535598,0.065641023,0.48695931,2.2085397,172.68828,6.6995511,0,0,0,0,87.992867,61.274521,0,0,5.6825762,0,58.088055,0.83840579,0.53983641,0.16159421,0.16159421,0.46016356,0,330.86374,213.03801,63.77063,63.77063,181.59636,0,2.053,-2.056,2.053,-2.056,0.065757431,0.48638132,0.83840579,0.47772878,0.16159421,0.16159421,0.52227122,0,330.86374,188.52821,63.77063,63.77063,206.10617,0,0.065757431,0.48638132,19.326389,8.3927336,5.2349792,16.094032,6.9273362,4.2919745,4.8473377,56.752651,26.917347,10.855783,1,1,1,0,17,5.6825762,58.088055,0,0,295.81738,20.098654,0,1.6059,69.871078,16.78553,0,0,5.9423227,98.691559,0,181.14894,35.286369,2.7567475,9.6679001,69.871078,16.78553,0,5.9423227,7.4738488,176.43184,35.286369,98.691559,12.89,0.85297686,394.63437,488.06247,5.7940001,12.91111,-156.39996,-1107.6842,166.10017,-6.1486201,6.1486201,-0.03056,96.945175,8.1490564,16.214306,75.586258,0.026101395,-103.00127,2.0161376,7.7116709,14.841295,3.4559526,59.371952,10.472345,-156.30357,-1097.1399,181.71362,-6.58776,6.58776,-0.27418,9.8288469,9016.7705,4.653923,16.726774,-143.302,-1059.1112,106.32735,-4.5954599,4.5954599,-1.62879,646.81982,375.50897,247.42101,535.54797,111.27184,770.91992,508.6976,128.08797,262.22232,0.58054644,0.38251922,0.82797092,0.17202911,1.1918619,0.78645951,402.35242,1.1623079,0.033998027,5.0035968,1.4659529,0.92259085,358.17188
mol2604,Clc1cc2c(cc1Cl)C(=O)C2=O,183,6,0.33333334,0.5,4,2.3568139,6.8731217,182,17,6,14,23.302969,1.6644977,2,0,0,6,15,2,0,0,7,0,7.2389841,4.1547008,3.9468422,2.4047005,1,201.008,12,0,0,8,2,0,0,0,2,0,0,13,8.878315,4.878315,5.6090608,3.2996597,0,0.68129086,4.7004399,66,2.0597596,0.79104114,-0.79104114,0.29538077,0.35796338,4.4170794,17.570265,0,0,16.917038,0,0,24.509808,59.163895,0,0,0,27.133842,0,0.70576239,0.74013841,0.18124035,0.29423761,0.25986162,0.11299727,105.66105,110.80754,27.133842,44.05088,38.904385,16.917038,0.792,-0.79000002,0.792,-0.79000002,0.29545453,0.35822785,0.70576239,0.74013841,0.18124035,0.29423761,0.25986162,0.11299727,105.66105,110.80754,27.133842,44.05088,38.904385,16.917038,0.29545453,0.35822785,8.5917158,2.75,1.1479592,7.5685267,2.3921466,0.98871118,1.5087521,21.377586,4.9424138,4.5227437,2,0,0,0,8,27.133842,0,0,0,104.23746,16.917038,0,2.425,0,11.375222,0,0,54.095581,0,0,42.287582,0,78.297287,4.5802999,47.724434,0,0,6.37115,7.0012131,35.286369,11.375222,78.297287,34.139999,1.0146705,149.71193,198.10175,2.2620001,2.8577156,-105.68279,-428.20807,6.6290202,-10.21444,10.21444,-1.32078,61.323471,46.118717,1.7829547,17.804222,0.0002143336,-3.0581744,-7.4985633,4.9645987,0.10537269,-0.065715306,16.021267,1.5819918,-104.16511,-424.73849,-19.3521,-10.44097,10.44097,-1.5495501,0.36108413,1459.2806,2.6944041,2.9489419,-95.276581,-415.53659,-13.69763,-9.7654104,9.7654104,-1.2248501,339.0015,99.169044,239.83246,223.54907,115.45243,78.541885,189.46764,140.66341,110.92576,0.29253274,0.70746726,0.65943384,0.34056613,0.23168594,0.5588991,169.97075,1.2638286,1.7719582e-07,1.9428097,1.464065,0.00081781863,159.04688
mol1983,O=C1OC(=NC1=Cc1occc1)c1ccccc1,158.5,10,0.5,1,5,3.1079524,8.0220633,637,22,11,27,41.794781,1.5479548,9,2,0.068965517,11,29,3,3,0.10344828,15,0,9.3681107,7.6961522,5.4427881,3.9433756,0,239.23,18,0,0,14,0,0,0,1,3,0,0,20,12.372033,9.2507124,8.8264999,5.7079082,0,0.53921634,5.321928,94,1.515522,1.515375,-1.515375,0.21031959,0.30583903,14.463444,52.627972,19.423456,12.949531,0,0,14.708499,24.509808,61.274521,0,0,5.6825762,16.070677,2.503756,0.82621306,0.49078658,0.10818674,0.17378695,0.50921345,0.065600201,185.24873,110.04134,24.25701,38.965508,114.1729,14.708499,1.517,-1.515,1.517,-1.515,0.21028346,0.30561057,0.82621306,0.49078658,0.10818674,0.17378695,0.50921345,0.065600201,185.24873,110.04134,24.25701,38.965508,114.1729,14.708499,0.21028346,0.30561057,13.005,5.9698215,3.1346939,8.430809,3.7604482,1.9327583,1.7613122,34.147137,15.948863,6.6823468,2,0,0,0,10,19.249496,0,0,0,150.73497,47.823612,0,2.6241,0,12.560065,34.862103,0,8.6343956,29.049623,0,143.40872,17.643185,0,6.5756001,44.36945,16.78553,0,11.391144,0,143.40872,30.203249,0,51.799999,0.76982331,224.21423,310.75961,2.661,1.5983194,-133.5955,-743.85876,14.52017,-8.8099804,8.8099804,-1.44809,43.098236,21.371563,-2.0277414,20.229597,0.00051753008,-2.5565665,-1.0084414,2.1311421,2.3570976,0.37386024,22.257339,1.4821488,-133.91208,-742.34119,-23.74317,-8.7387695,8.7387695,-1.37172,0.06209166,3239.9622,3.6801214,1.4315845,-123.0575,-727.76367,-12.31463,-8.8783903,8.8783903,-1.4730999,451.80084,276.56284,175.23801,380.27942,71.521423,419.54584,265.4856,101.32484,154.06024,0.6121344,0.3878656,0.84169704,0.15830298,0.92860788,0.58761638,248.62727,1.050118,6.1768842e-05,3.9906588,1.3485963,0.031363845,227.8125
mol3886,BrC(c1ccc(cc1)C(Br)C(Br)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Br)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],265,19,0.47368422,0.89999998,10,4.0286179,10.18094,5237,67,18,52,105.0124,2.0194693,14,10,0.18518518,18,54,4,10,0.18518518,32,0,24.993589,12.082904,14.009397,7.1188021,1,781.98999,38,0,4,22,0,0,0,4,8,0,0,40,28.308672,13.999271,17.827183,9.5656462,0,0.30891407,6.321928,196,1.5556638,2.7751985,-2.7751985,0.10154895,0.093084261,45.98843,83.275803,0,0,0,26.798204,0,28.926888,223.51901,0,0,0,135.7242,0,0.70137322,0.71324307,0.2493864,0.29862675,0.2867569,0.049240358,381.71014,388.1701,135.7242,162.5224,156.06244,26.798204,2.7739999,-2.7720001,2.7739999,-2.7720001,0.10165825,0.093073592,0.70137322,0.71324307,0.2493864,0.29862675,0.2867569,0.049240358,381.71014,388.1701,135.7242,162.5224,156.06244,26.798204,0.10165825,0.093073592,32.513748,14.254459,7.8531857,31.015606,13.579861,7.4746938,11.083884,71.071098,25.488897,14.588849,0,0,0,0,26,0,0,0,0,366.53946,162.5224,0,8.8458004,0,28.342464,0,203.74004,12.7423,0,0,176.43184,17.121302,194.84337,15.30596,28.342464,0,203.74004,29.863602,11.02699,176.43184,0,183.81638,183.28,1.1704812,544.23254,668.09277,9.1599998,2.3032224,-338.20798,-2583.2161,125.91822,-10.31924,10.31924,-2.20924,113.98635,23.044561,-16.17053,60.667564,0.014617923,-15.893295,4.226491,10.219784,1.1449819,15.813335,76.838097,1.5053442,-337.7955,-2558.9885,171.34097,-10.36754,10.36754,-2.3617001,0.47708637,22750.523,5.3938031,2.3403196,-313.17557,-2544.6091,68.673752,-10.43922,10.43922,-2.33816,802.55328,234.0119,568.54138,502.87817,299.67514,649.14905,1575.9967,334.52948,926.84772,0.29158425,0.70841575,0.62659782,0.37340215,0.8088547,1.9637284,540.7746,1.5331727,0.060346391,4.9716177,1.9284192,1.2213029,510.04688
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mol434,O=[N+]([O-])c1cccc2c(cccc12)C=Nc1ccccc1,83.5,11,0.45454547,0.83333331,6,3.2479067,8.4798536,960,32,16,33,49.958588,1.5138966,12,3,0.085714288,17,35,2,4,0.11428571,16,0,11.139127,9.4282036,6.5079536,5.4373927,0,276.29498,21,0,0,17,0,0,0,2,2,0,0,23,14.656489,11.372033,10.25402,7.857738,0,0.48250595,5.523562,108,1.5554008,1.2963295,-1.2963295,0.21503629,0.19926557,31.209358,64.120758,0,0,0,6.6995511,0,38.973251,85.784325,0,0,0,39.613625,0,0.82615232,0.61700702,0.1486993,0.17384769,0.38299298,0.025148382,220.08769,164.3712,39.613625,46.313175,102.02967,6.6995511,1.299,-1.2970001,1.299,-1.2970001,0.2147806,0.19892059,0.82615232,0.61700702,0.1486993,0.17384769,0.38299298,0.025148382,220.08769,164.3712,39.613625,46.313175,102.02967,6.6995511,0.2147806,0.19892059,15.879017,7.5130072,3.8548484,10.318296,4.765727,2.4000635,2.3416278,41.725517,15.694484,8.1471672,1,0,0,0,16,5.6825762,0,0,0,204.8466,47.330151,0,4.4986,0,7.0856161,17.214357,50.935009,3.185575,16.78553,0,199.22096,0,5.513495,8.4298401,7.0856161,16.78553,50.935009,3.185575,10.659424,194.07503,0,17.214357,58.18,0.73946023,266.40088,373.64417,4.691,4.8138604,-147.05498,-919.67725,104.17503,-9.3760595,9.3760595,-1.41308,73.128166,5.3502927,-0.72386241,50.561008,0.015413112,-5.7399497,0.91472864,6.1387663,0.22311965,10.147956,51.28487,4.9550877,-147.25262,-914.02411,105.48666,-9.1143799,9.1143799,-1.35623,1.3023344,4472.6035,4.0234046,5.2836041,-134.67744,-900.12494,113.73229,-9.3855495,9.3855495,-1.41757,509.12509,255.42516,253.69992,422.629,86.496063,331.79727,329.0488,1.7252321,2.7484765,0.50169432,0.49830568,0.8301084,0.16989158,0.65170091,0.64630246,294.22116,1.0329992,0.047837906,3.7847559,1.6207683,0.82779723,267.46875
mol1918,O=C(NO)CN,155.5,4,0.5,1,2,1.8256052,4.7600174,31,4,0,12,21.509775,1.7924813,6,4,0.36363637,0,11,1,4,0.36363637,10,0,3.139919,1.2071068,1.4395326,0.35355338,1,90.082001,6,0,0,2,0,0,0,2,2,0,0,5,4.9915638,1.2844571,2.8080604,0.40824831,0,0.85240519,3.321928,20,2.8371687,1.1150155,-1.1150155,0.23106727,0.28901601,0,21.723097,17.238026,8.6190128,10.324173,12.949531,0,0,0,0,0,5.3395767,24.733065,6.6511192,0.44228664,0.34136996,0.34136996,0.55771333,0.65863007,0.2163434,47.580135,36.723759,36.723759,59.997463,70.853836,23.273705,1.1160001,-1.115,1.1160001,-1.115,0.2311828,0.28878924,0.44228664,0.34136996,0.34136996,0.55771333,0.65863007,0.2163434,47.580135,36.723759,36.723759,59.997463,70.853836,23.273705,0.2311828,0.28878924,6,3.2,3,5.03652,2.57372,2.3101876,2.1604321,11.324758,6.1972418,1.9924271,3,0,0,3,1,13.566921,0,0,10.885262,20.299505,12.949531,34.708015,-1.5495,53.52227,5.2587838,49.46632,18.439579,0,0,0,0,0,0,1.98259,23.862217,0,46.229187,0,32.897186,0,23.698362,0,75.349998,0.88070613,107.5776,102.28384,-1.8,3.3943624,-60.38279,-203.14482,-48.312328,-9.71737,9.71737,1.15955,14.217881,3.2136548,2.5532639,9.1565208,0.045274109,-4.3961134,0.23625237,0.44108695,2.5710475,1.1250929,6.6032567,3.0827317,-60.664177,-202.61179,-50.731689,-10.40042,10.40042,0.77948999,0.58048522,269.0209,1.7281204,3.0292747,-53.780704,-193.6593,-45.431,-9.7796898,9.7796898,0.65101999,240.19734,157.94763,82.249695,122.20837,117.98897,176.26956,91.708412,75.697937,84.56115,0.65757447,0.34242553,0.50878322,0.49121681,0.7338531,0.38180447,109.41523,1.1357857,0.095758468,1.6488621,0.95640928,0.51023817,79.3125
mol2489,O=[N+]([O-])c1ccc2oc(C=CC(=O)C)c(c2c1)c1oc(C)cc1,177.5,10,0.5,1,5,3.1473367,8.7820454,1146,34,14,36,56.915073,1.5809743,13,6,0.15789473,15,38,3,7,0.18421052,20,0,12.529907,10.041451,6.918777,5.309401,1,311.293,23,0,0,17,0,0,0,1,5,0,0,25,16.560114,11.568549,10.952397,7.2540202,0,0.45137304,5.643856,122,1.7347234,1.8119872,-1.8119872,0.15007654,0.25377741,52.310665,36.094276,33.834076,8.458519,0,6.6995511,0,98.769875,0,0,0,0,47.497971,5.0075121,0.79490584,0.52403808,0.18188602,0.20509416,0.47596192,0.023208143,229.46741,151.27536,52.505482,59.205032,137.39709,6.6995511,1.814,-1.8099999,1.814,-1.8099999,0.14994487,0.25414366,0.79490584,0.52403808,0.18188602,0.20509416,0.47596192,0.023208143,229.46741,151.27536,52.505482,59.205032,137.39709,6.6995511,0.14994487,0.25414366,17.811199,7.4861112,3.9837031,11.914445,4.9072595,2.5713573,2.5420551,43.698311,20.25769,8.3443336,1,0,0,0,12,13.566921,0,0,0,177.92148,87.93071,0,4.51162,0,12.773228,23.862217,50.935009,10.897642,19.014692,0,121.90268,17.643185,69.408775,8.5022402,49.962524,0,50.935009,10.897642,18.800318,105.85911,23.330795,66.652031,89.169998,0.7929101,288.67245,392.59555,3.372,4.6974521,-180.29965,-1151.3203,6.2207098,-8.9435797,8.9435797,-1.62133,36.671284,9.9283724,-8.1352844,21.067558,0.037328843,-10.761315,0.37772202,2.7527199,0.29519576,2.5075831,29.202843,4.6240435,-180.79395,-1144.5255,-19.740789,-8.9910297,8.9910297,-1.59689,1.2370492,4745.7119,3.9045053,4.5069652,-166.5051,-1129.2574,-31.375481,-9.0211,9.0211,-1.62804,546.94556,303.84863,243.09692,414.5986,132.34692,551.1814,440.00543,60.751698,111.17596,0.55553722,0.44446275,0.75802541,0.24197459,1.0077446,0.80447757,319.32306,1.0835238,0.032781523,3.208133,2.5841994,0.58085394,287.29688
mol3839,ClC(=CC)C(=CC=C)C=C1C(=O)NN=C1C=1C(=O)N(C)c2ccccc2C=1O,260,12,0.5,1,6,3.3418069,9.3570538,1912,50,6,46,77.276756,1.6799295,18,7,0.14583333,6,48,8,11,0.22916667,34,0,16.117939,12.325909,8.8414249,6.0509825,0,395.84598,28,0,0,21,1,0,0,3,3,0,0,30,20.421921,14.430357,13.400285,8.5303698,0,0.38983503,5.9068904,146,1.7976995,2.2839622,-2.2839622,0.11996023,0.15689573,55.559292,62.229012,6.6995511,8.6190128,10.324173,25.899061,0,45.466026,125.41264,0,9.4210396,3.8753545,27.133842,7.7675405,0.80690342,0.56403899,0.099835433,0.19309658,0.43596098,0.093261138,313.40656,219.07645,38.776737,74.999969,169.33009,36.223236,2.28,-2.283,2.28,-2.283,0.12017544,0.15681121,0.80690342,0.56403899,0.099835433,0.19309658,0.43596098,0.093261138,313.40656,219.07645,38.776737,74.999969,169.33009,36.223236,0.12017544,0.15681121,22.68,9.8712816,4.54179,16.611229,7.140121,3.2560482,4.2359352,56.848274,24.653727,10.782444,4,0,0,2,17,36.554882,0,0,9.4210396,262.12018,47.756683,13.566921,3.5992999,21.012543,13.274315,47.724434,25.385227,3.185575,62.617527,0,146.3889,0,107.3322,11.09515,47.724434,16.663008,46.39777,16.242907,8.0001755,141.14548,13.274315,137.47264,82,0.77972692,388.40652,507.67261,3.9860001,8.0213776,-211.94939,-1608.7939,52.991539,-8.6917601,8.6917601,-1.02066,101.27085,28.268536,-0.016423211,49.92757,0.036360037,-10.518544,-0.22071913,5.4298649,0.6400646,17.829239,49.943996,7.9726214,-211.5592,-1594.0807,12.89193,-8.9191504,8.9191504,-1.06104,1.1947207,6335.6475,4.0006666,7.6258273,-192.81537,-1577.8352,17.94244,-8.71626,8.71626,-1.07526,641.61633,358.39105,283.22528,545.5954,96.020897,817.13159,646.60327,75.165787,170.52831,0.55857533,0.44142467,0.85034531,0.1496547,1.2735518,1.0077726,403.36649,1.088517,0.21564445,3.4990399,2.0813999,1.6248678,363.65625
mol855,BrCC1(Br)C(=O)C2(C)CCC1C2(C)C,108.5,5,0.40000001,0.66666669,3,2.1034496,7.3816819,239,30,0,30,43.152969,1.4384323,16,4,0.12903225,0,31,1,4,0.12903225,30,0,12.034841,7.6986704,7.01754,4.4427052,1,324.056,14,0,2,11,0,0,0,0,1,0,0,15,10.776021,7.776021,6.3045125,4.5200558,0,0.61744827,4.9068904,84,2.4961197,0.74733841,-0.74733841,0.21032649,0.39512762,76.991158,0,0,8.458519,0,0,0,17.402626,143.49274,0,0,0,13.566921,0,0.94780189,0.67123604,0.052198142,0.052198142,0.32876393,0,246.34503,174.46228,13.566921,13.566921,85.449677,0,0.74900001,-0.74699998,0.74900001,-0.74699998,0.20961282,0.39491299,0.94780189,0.67123604,0.052198142,0.052198142,0.32876393,0,246.34503,174.46228,13.566921,13.566921,85.449677,0,0.20961282,0.39491299,10.515555,2.5679011,0.89795917,13.788148,3.4384773,1.2216877,3.386445,36.930687,21.029312,6.3808875,1,0,0,0,12,13.566921,0,0,0,225.15274,8.458519,0,3.5402,0,5.6876111,23.862217,18.737934,4.4107962,0,0,0,37.736813,191.88623,6.5071001,23.862217,0,4.4107962,0,0,37.736813,24.425547,191.88623,17.07,1.0320952,259.91196,313.97879,3.5190001,3.3624089,-115.16862,-698.04877,-28.791941,-10.32896,10.32896,-0.077650003,336.02951,224.11275,0.35957509,61.583652,0.38983202,-0.94888592,-4.4929552,41.294758,0.20039372,14.999581,60.852455,2.959008,-114.9329,-690.96222,-14.27292,-10.73603,10.73603,-0.37035,0.59653217,2172.595,2.589282,3.2988372,-110.65489,-692.61267,-47.9543,-9.98106,9.98106,-0.87892997,415.60715,197.10995,218.49719,390.03748,25.569666,147.63535,163.21741,21.387243,15.58205,0.47426987,0.52573013,0.93847638,0.061523642,0.35522813,0.3927204,251.27916,1.3452412,0.4650366,1.9158124,1.3925194,1.3064613,240.89062
mol1309,O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)c1occ[nH0]1,130,7,0.42857143,0.75,4,2.7457671,7.9044542,499,23,11,22,41.604004,1.891091,5,3,0.13043478,11,23,2,3,0.13043478,10,0,8.2696333,4.8867512,4.4145265,2.3153841,0,235.155,17,0,0,9,0,0,0,3,5,0,0,18,12.413849,5.8449349,8.075387,3.2828231,0,0.54234898,5.1699252,86,2.0164032,1.6943138,-1.6943138,0.16426137,0.26178604,26.718348,54.118431,22.770269,0,12.949531,13.399102,0,0,0,0,0,5.6825762,67.862099,2.503756,0.50293678,0.36915976,0.36915976,0.49706319,0.63084024,0.12790343,103.60705,76.048431,76.048431,102.39706,129.95569,26.348633,1.691,-1.693,1.691,-1.693,0.16439976,0.26225635,0.50293678,0.36915976,0.36915976,0.49706319,0.63084024,0.12790343,103.60705,76.048431,76.048431,102.39706,129.95569,26.348633,0.16439976,0.26225635,13.432098,5.7600002,3.2632675,8.7176094,3.6258674,2.004334,1.8593469,26.483965,11.214035,5.3729153,1,0,0,0,8,5.6825762,0,0,0,100.04807,96.714485,0,2.158,0,30.956762,0,101.87002,0,9.5073462,0,98.255905,0,5.513495,5.5247798,23.678579,16.78553,101.87002,0,13.719064,90.050339,0,0,117.67,0.93957865,206.0041,250.27707,1.6799999,5.692584,-148.96957,-763.08545,53.514519,-10.08473,10.08473,-1.97651,29.271727,6.5976338,-12.321464,18.390505,7.5441298e-05,-10.731565,1.5353684,2.746114,0.44023255,0.0020313621,30.711967,5.9097967,-149.36098,-758.8252,53.6744,-10.00975,10.00975,-2.08266,1.4135267,2334.656,3.150898,5.7123289,-134.04074,-739.24371,12.25586,-10.17715,10.17715,-2.0139899,399.3999,224.14742,175.25249,194.75175,204.64816,379.03329,296.70245,48.894936,82.330833,0.56121051,0.43878949,0.48761091,0.51238906,0.94900697,0.74287063,215.1507,1.2582493,4.7688895e-06,2.7000649,1.7997187,0.0058963443,186.89062
mol2245,O1C(c2ccccc2)C2C=3CCCCC=3C1C(C#N)(C#N)C2(C#N)C#N,167.8,9,0.44444445,0.80000001,5,2.9266677,9.1782475,1343,58,6,42,62.238667,1.481873,16,5,0.11111111,6,45,1,5,0.11111111,34,4,14.144332,11.947229,8.7603312,7.3944993,0,340.38599,26,0,0,21,0,0,0,4,1,0,0,29,18.363596,13.656489,12.686148,9.0412235,0,0.42228913,5.8579812,146,1.8006191,1.7114433,-1.7114433,0.11915199,0.21100062,38.388474,115.96066,4.9049287,0,0,0,0,39.222332,63.483059,0,70.969955,0,0,2.503756,0.99253577,0.52522862,0.0074642473,0.0074642473,0.47477135,0,332.92941,176.17911,2.503756,2.503756,159.25406,0,1.7130001,-1.711,1.7130001,-1.711,0.11908932,0.21098773,0.99253577,0.52522862,0.0074642473,0.0074642473,0.47477135,0,332.92941,176.17911,2.503756,2.503756,159.25406,0,0.11908932,0.21098773,19.322235,7.4380164,2.5555556,13.307904,5.039619,1.7112923,2.5794909,52.830688,22.047312,9.7423954,5,0,0,0,21,73.473717,0,0,0,249.22568,0,0,3.789536,0,0,17.468536,190.64441,7.5963712,6.37115,0,88.215919,81.942268,0,9.0468998,10.999887,124.23743,4.4107962,88.901009,0,163.68954,0,0,104.39,0.73615634,335.43317,462.38272,1.625,6.394701,-175.51868,-1324.6731,267.23615,-9.6117201,9.6117201,-0.63069999,493.68863,268.38696,-1.1724817,125.61332,1.1096896,-8.0880194,-2.6754079,97.310043,0.31438139,4.3006701,126.71447,6.4489799,-175.72668,-1288.7394,247.50722,-9.9013996,9.9013996,-0.39155999,0.72227436,3785.4351,3.3348174,6.6596661,-159.0269,-1277.0935,265.02127,-9.7824001,9.7824001,-0.76138997,545.3902,267.30902,278.08118,533.32397,12.066195,457.90033,475.79691,10.772161,17.896549,0.49012434,0.50987566,0.97787601,0.022123968,0.83958304,0.87239724,347.50891,1.0278227,0.28929839,2.5496728,1.906463,1.3713789,331.17188
mol1916,[Cl+3]([O-])([O-])([O-])[O-].[o+]1c2CCCCc2c(Cc2ccccc2)c2CCCCc12,155.5,9,0.8888889,8,1,2.9645524,8.5735111,876,34,12,49,73.030655,1.4904215,23,2,0.039215688,12,51,0,2,0.039215688,39,0,15.425847,12.250712,10.291892,8.0320044,0,378.85199,26,0,0,20,1,0,0,0,5,0,0,28,18.570704,13.363597,12.415816,9.5993195,0,0.41210872,5.8073549,134,1.6267101e-08,1.7945635,-1.7945635,0.18711805,0.12309075,76.776947,43.146637,0,0,0,0,16.917038,65.326271,61.274521,14.74075,0,67.279411,0,0,0.7562784,0.60389048,0.19475222,0.2437216,0.39610952,0.048969381,261.26514,208.62096,67.279411,84.196449,136.84062,16.917038,1.798,-1.794,1.798,-1.794,0.1868743,0.12318841,0.7562784,0.60389048,0.19475222,0.2437216,0.39610952,0.048969381,261.26514,208.62096,67.279411,84.196449,136.84062,16.917038,0.1868743,0.12318841,20.727041,9.4674559,6.2608695,18.042807,8.1933641,5.3957109,5.6858187,56.726238,32.571762,9.9493017,4,0,2,0,19,64.77565,0,17.244507,0,244.89383,16.917038,0,4.4337502,0,0,100.00406,0,23.639942,103.84937,0,88.215919,75.473625,0,8.8393002,109.51141,0,0,23.639942,0,258.03159,0,0,81.419998,0.78340185,345.46158,483.59854,6.5009999,30.134398,-209.64351,-1502.1642,252.89352,-9.3498802,9.3498802,-3.34162,47.763813,6.0053983,-0.68710583,46.978859,0.083389148,-52.402691,0.83104122,5.5434465,13.205635,-11.678322,47.665966,30.597469,-209.28716,-1491.0576,331.4104,-8.9418201,8.9418201,-3.71418,6.3146009,7966.9209,4.5857511,30.531418,-195.27026,-1498.0865,-34.99062,-10.91923,10.91923,-3.7107401,648.68317,377.01096,271.67218,486.20935,162.4738,677.86572,487.37991,105.33877,190.48579,0.58119434,0.41880569,0.74953288,0.25046712,1.0449874,0.75133741,391.90729,1.0793504,0.12341627,3.4329588,2.3773923,1.2060208,351
mol2388,s1c2ccccc2[nH0]c1C(=Cc1ccccc1OC)C(=O)N,174,10,0.5,1,5,3.1641934,8.6421871,1044,33,15,36,59.327461,1.6479851,14,6,0.15789473,16,38,2,7,0.18421052,20,0,12.761958,9.6961527,7.509181,4.7320509,0,310.37698,22,0,0,17,0,0,0,2,2,0,1,24,15.526733,11.405413,10.685872,6.7828231,0,0.46637034,5.5849624,114,1.6313738,1.7514036,-1.7514036,0.14312208,0.20887665,35.881809,68.551239,0,36.998642,0,12.949531,0,40.949314,73.529427,0,0,0,19.249496,9.1548758,0.86088508,0.48066011,0.095552571,0.13911492,0.51933986,0.043562341,255.91043,142.8831,28.404373,41.353905,154.38123,12.949531,1.752,-1.752,1.752,-1.752,0.14326485,0.2089041,0.86088508,0.48066011,0.095552571,0.13911492,0.51933986,0.043562341,255.91043,142.8831,28.404373,41.353905,154.38123,12.949531,0.14326485,0.2089041,16.84375,7.7134986,3.9256198,12.398982,5.5883465,2.8113322,3.1495366,45.959103,21.118898,8.9602461,2,0,0,1,14,19.249496,0,0,17.742489,206.29718,39.286972,0,3.3308001,43.897076,22.044313,23.862217,0,4.115149,35.383869,0,147.22098,17.643185,36.521114,8.9679403,23.862217,27.785418,0,9.3585768,38.972691,141.14548,22.901968,66.661552,65.209999,0.7672376,297.26434,404.5383,3.447,3.6513569,-156.82327,-1059.4883,27.204691,-8.7964897,8.7964897,-0.75108999,70.466888,13.180675,-1.8252981,38.42371,0.1128832,-5.7161784,-0.037938546,3.9628401,0.56892353,14.824719,40.249008,3.2501693,-158.58739,-1054.2755,9.4761,-8.9500504,8.9500504,-0.83208001,0.59092796,4309.9302,3.7264078,3.0430501,-144.20821,-1035.0142,28.37874,-9.08815,9.08815,-0.98166001,539.91931,351.50272,188.41661,495.55286,44.366467,615.83276,330.1059,163.08611,285.72684,0.65102822,0.34897178,0.91782761,0.082172401,1.1406014,0.61139858,322.34161,1.0585732,0.11629741,3.8331742,1.4730545,1.3072046,293.20312
mol3159,O=C(Nc1ccccc1CCCCc1ccccc1NC(=O)c1ccccc1)c1ccccc1,210.5,19,0.47368422,0.89999998,10,4.0173669,9.8610754,4161,49,24,62,83.347519,1.3443148,28,11,0.16923077,24,65,2,11,0.16923077,39,0,19.037228,17.220732,11.591423,10.183174,0,448.56598,34,0,0,30,0,0,0,2,2,0,0,37,23.589365,20.175152,16.70351,13.915816,0,0.34317648,6.2094536,170,1.1753179,2.3720648,-2.3720648,0.10806055,0.13570604,51.93927,76.776947,0,17.238026,0,25.899061,0,112.75175,147.05885,0,0,0,27.133842,0.27378201,0.88388151,0.62565029,0.059702296,0.11611848,0.37434974,0.05641618,405.76486,287.21823,27.407623,53.306686,171.8533,25.899061,2.3740001,-2.372,2.3740001,-2.372,0.10783488,0.13575043,0.88388151,0.62565029,0.059702296,0.11611848,0.37434974,0.05641618,405.76486,287.21823,27.407623,53.306686,171.8533,25.899061,0.10783488,0.13575043,27.046019,14.666667,8.5310402,18.962456,10.163596,5.8633189,5.6684337,75.2742,33.845795,13.8604,2,0,0,2,26,27.133842,0,0,11.365152,356.62103,39.298164,0,6.7565398,0,46.53907,0,0,60.466732,37.736813,0,317.57733,37.736813,5.513495,13.83164,47.724434,0,0,12.7423,41.534996,393.05093,10.517568,0,58.200001,0.68452162,459.07153,655.29852,6.8280001,5.3464279,-228.96895,-1902.2911,22.285709,-8.6717596,8.6717596,-0.34283999,108.37789,12.938163,-1.6460859,82.578941,0.080209516,-3.7767596,2.2287912,8.7904005,0.34890068,1.7613842,84.225029,5.8481717,-229.31665,-1886.5591,37.583832,-8.6093903,8.6093903,-0.36057001,0.59169555,15201.404,5.8214169,5.2325959,-212.33617,-1873.931,18.564699,-8.6421804,8.6421804,-0.46046999,812.78979,451.36597,361.4238,749.237,63.552757,1071.5428,857.29724,89.942169,214.24556,0.55532932,0.44467071,0.92180908,0.078190893,1.3183517,1.0547589,501.32608,0.98177981,0.12609378,5.1699338,1.9947155,1.8358272,456.89062
mol997,O=C(Oc1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1,115,15,0.46666667,0.875,8,3.6670597,8.8251457,1598,33,18,38,51.679714,1.3599925,14,6,0.15000001,18,40,2,6,0.15000001,20,0,12.715897,11.082904,7.3674793,6.1427345,0,318.328,24,0,0,20,0,0,0,0,4,0,0,26,16.777811,13.363597,11.720346,8.9326534,0,0.43739632,5.7004399,120,1.3454748,1.742939,-1.742939,0.17141631,0.15717566,4.4170794,76.632446,0,0,0,29.416998,0,98.03923,73.529427,0,0,0,32.141354,0,0.80406445,0.64839345,0.10230348,0.19593555,0.35160655,0.093632072,252.61818,203.71001,32.141354,61.558353,110.46652,29.416998,1.7460001,-1.7460001,1.7460001,-1.7460001,0.17124857,0.15693012,0.80406445,0.64839345,0.10230348,0.19593555,0.35160655,0.093632072,252.61818,203.71001,32.141354,61.558353,110.46652,29.416998,0.17124857,0.15693012,18.781065,9.6297579,5.7619047,12.53642,6.304039,3.719332,3.2929199,47.743103,21.052898,9.1819172,2,0,0,0,16,27.133842,0,0,0,225.73601,51.341549,0,4.125,21.999775,15.490929,0,0,54.095581,0,0,247.00458,0,10.486856,8.9243002,47.724434,21.999775,0,16.858006,0,247.00458,15.490929,0,52.599998,0.73796964,314.17654,431.35648,5.0960002,1.9435663,-174.88519,-1129.8004,-58.237759,-9.4609404,9.4609404,-0.42776,84.335854,13.059845,-1.2927784,54.981434,0.062895507,-1.1958356,1.2244887,4.289155,0.086127207,10.718036,56.274212,2.3315055,-175.24406,-1121.1937,-66.673729,-9.1743097,9.1743097,-0.50410998,0.2782543,7433.0703,4.8322201,2.2214541,-162.95959,-1109.4987,-64.210899,-9.4880896,9.4880896,-0.48831999,597.61566,310.14383,287.47186,534.89587,62.719791,541.51111,501.92587,22.671957,39.585236,0.5189687,0.48103133,0.89504993,0.10495004,0.90611929,0.8398807,340.66913,1.021049,0.024164395,5.1606479,1.2907405,0.80221766,311.76562
mol1253,O=[N+]([O-])c1ccccc1c1oc(cc1)C=C(C(=O)C)C(=O)C,127.5,10,0.5,1,5,3.2435453,8.6214972,1102,32,11,35,55.809547,1.5945585,13,7,0.19444445,11,36,4,8,0.22222222,21,0,12.029907,9.5414515,6.4706359,5.0653839,1,299.28198,22,0,0,16,0,0,0,1,5,0,0,23,16.275656,10.991199,10.396754,6.9375238,0,0.4530769,5.523562,110,1.9183935,1.7557813,-1.7557813,0.16044614,0.25924942,37.847221,38.302814,16.917038,16.917038,0,6.6995511,0,86.514969,24.509808,0,0,0,61.064888,2.503756,0.75875825,0.59940666,0.21824114,0.24124175,0.40059334,0.023000611,221.0089,174.59343,63.568645,70.268196,116.68366,6.6995511,1.7589999,-1.755,1.7589999,-1.755,0.16031836,0.25925925,0.75875825,0.59940666,0.21824114,0.24124175,0.40059334,0.023000611,221.0089,174.59343,63.568645,70.268196,116.68366,6.6995511,0.16031836,0.25925925,18.340265,8.203125,4.75,12.27725,5.3760047,3.0652318,3.0001161,41.938309,19.29969,7.991478,2,0,0,0,12,27.133842,0,0,0,177.92148,76.96843,0,3.4161999,0,18.460838,47.724434,50.935009,5.4488211,12.692922,0,114.4935,17.643185,69.408775,8.0137396,64.317398,0,50.935009,8.6343956,11.391144,105.85911,29.018406,66.652031,93.099998,0.79074383,291.2771,378.4816,2.4890001,3.9472313,-174.7774,-1102.9685,-14.07144,-9.2950296,9.2950296,-1.37652,54.045334,8.8734131,-7.3688498,22.43741,0.099451058,-4.0312676,0.52907413,2.5981927,0.49322546,19.507793,29.806261,4.1458225,-175.25296,-1095.1626,-22.79727,-9.2984505,9.2984505,-1.36158,0.58170748,4449.0503,3.8556123,3.9996562,-161.3846,-1080.7004,-40.388119,-9.4133196,9.4133196,-1.4219199,521.92999,261.10483,260.82516,386.00555,135.92441,459.28336,457.74814,0.2796647,1.5352308,0.50026792,0.49973208,0.73957348,0.26042652,0.87997127,0.87702984,311.39114,1.0998591,0.055666324,3.7866931,1.5929444,0.89342141,272.10938
mol226,O=C(OC1CC(C)CCC1C(C)C)C(Cc1ccccc1)C(=O)C,68,11,0.45454547,0.83333331,6,3.3132885,8.8961039,1374,35,6,54,66.563652,1.2326603,30,11,0.2,6,55,2,11,0.2,47,0,15.326674,14.10193,9.1296206,8.2815466,1,330.46799,24,0,0,21,0,0,0,0,3,0,0,25,17.689871,14.982763,11.379918,9.408721,0,0.42571631,5.643856,118,1.9575449,1.6367382,-1.6367382,0.16683267,0.1900426,102.36926,30.497244,8.458519,0,0,14.708499,0,47.060158,126.21886,0,0,0,27.133842,2.503756,0.87645608,0.56530583,0.082567446,0.12354389,0.43469414,0.040976439,314.60406,202.91663,29.637598,44.346096,156.03352,14.708499,1.6339999,-1.638,1.6339999,-1.638,0.16707467,0.18986569,0.87645608,0.56530583,0.082567446,0.12354389,0.43469414,0.040976439,314.60406,202.91663,29.637598,44.346096,156.03352,14.708499,0.16707467,0.18986569,20.313601,9.6297579,6.046401,16.917025,7.9519782,4.9625926,5.6051583,59.369789,36.628208,9.7916336,2,0,0,0,19,27.133842,0,0,0,279.41147,25.670774,0,4.4382701,0,13.433075,65.19297,0,20.82876,18.868406,0,88.215919,56.605217,133.30406,9.5539999,58.724319,0,17.643185,9.6542244,0,163.68954,13.433075,133.30406,43.369999,0.66838098,358.95013,494.43057,5.0560002,1.4736855,-176.26462,-1451.8705,-145.28561,-9.5879803,9.5879803,0.26866999,52.758308,7.2756734,-3.1790934,36.936527,0.067698181,0.84423155,0.1471847,5.5238638,0.83052826,2.8073602,40.115623,1.2878734,-176.80443,-1429.9178,-109.88228,-9.4706697,9.4706697,0.035980001,0.35684225,4364.8022,3.6342733,1.4176999,-166.21999,-1431.0846,-136.82764,-9.6936398,9.6936398,0.14524999,591.03375,389.17105,201.86269,544.85016,46.183567,635.90552,330.65106,187.30836,305.25443,0.65845829,0.34154174,0.92185968,0.078140326,1.0759208,0.55944538,399.85553,0.92811793,0.15633497,3.0962794,2.2520325,1.2242446,356.0625
mol1624,[P+]([O-])(Oc1ccccc1)(Oc1ccccc1)C(NC(=O)CCCCN1C(=O)c2ccccc2C1=O)C,144,17,0.47058824,0.8888889,9,3.9601452,10.035685,4654,56,18,63,102.29494,1.6237291,27,13,0.1969697,18,66,3,13,0.1969697,45,0,20.727026,15.988681,13.320123,8.5796213,0,506.495,36,0,0,27,0,0,0,2,6,1,0,39,25.545395,18.346724,17.370829,11.435088,0,0.3281796,6.2854023,186,1.2335687,3.0300429,-3.0300429,0.10664891,0.10254952,87.560562,81.049522,4.2653861,13.285486,12.949531,25.899061,13.666999,90.932053,98.03923,0,0,15.729136,50.032707,0.13689101,0.76007468,0.51640522,0.1335208,0.23992534,0.48359481,0.10640454,375.13223,254.87001,65.898735,118.41432,238.67654,52.515591,3.0320001,-3.0350001,3.0320001,-3.0350001,0.10653035,0.10247117,0.76007468,0.51640522,0.1335208,0.23992534,0.48359481,0.10640454,375.13223,254.87001,65.898735,118.41432,238.67654,52.515591,0.10653035,0.10247117,28.994083,13.875172,7.785306,22.849909,10.856087,6.0605006,6.8905721,76.165413,47.300591,14.056499,4,0,0,1,22,56.429897,0,0,5.6825762,331.08951,78.764572,0,4.1960001,54.287777,18.900665,25.01502,18.439579,54.095581,0,0,247.00458,56.605217,58.612343,13.43247,94.020416,16.967575,18.01075,18.010811,0,303.6098,34.215927,48.125488,102.01,0.76761413,493.54657,659.8302,4.1799998,5.19592,-272.88693,-2351.0757,-177.17114,-9.2744703,9.2744703,-1.1297801,68.638107,29.889923,-6.9360361,43.180134,0.04015911,-6.1623092,-1.6972344,4.9565558,1.3105,-7.731431,50.116169,6.4598641,-274.77768,-2322.7083,-151.90701,-8.8294601,8.8294601,-1.42505,0.78651804,13803.705,5.2204781,4.1469173,-252.53326,-2300.7327,-195.03166,-9.0213499,9.0213499,-1.17934,810.1604,474.85159,335.30884,693.86914,116.29128,1439.75,1017.6623,139.54276,422.08774,0.58612043,0.41387954,0.85645896,0.14354105,1.7771173,1.2561244,527.47284,1.0690835,0.10933888,4.6488633,2.4281185,1.5372132,473.76562
mol759,Ic1ccc(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1,103.5,8,0.5,1,4,2.8707612,8.5380926,850,30,16,36,53.272186,1.4797829,15,6,0.15789473,16,38,0,6,0.15789473,22,0,13.917975,10.118802,7.7332611,5.4254265,0,394.20801,21,0,0,17,0,0,1,0,3,0,0,23,14.982763,11.568549,10.041714,7.2540202,0,0.48250595,5.523562,112,1.7806312,1.542533,-1.542533,0.1408885,0.3006703,30.84095,42.581608,33.834076,0,10.324173,0,0,170.2697,0,0,0,0,0,12.775052,0.92316282,0.60887951,0.042494897,0.076837197,0.39112046,0.0343423,277.52634,183.04475,12.775052,23.099226,117.58081,10.324173,1.5420001,-1.543,1.5420001,-1.543,0.14072633,0.30071288,0.92316282,0.60887951,0.042494897,0.076837197,0.39112046,0.0343423,277.52634,183.04475,12.775052,23.099226,117.58081,10.324173,0.14072633,0.30071288,15.879017,6.6299357,3.5045972,13.435111,5.5597577,2.9188435,3.5569506,47.677895,23.820105,9.176343,1,0,0,1,13,0,0,0,0,223.92355,47.30011,13.566921,5.2511401,25.385227,0,0,0,24.980858,19.014692,4.4107962,125.16193,0,128.67746,8.9458799,19.014692,25.385227,0,34.635082,1.6596429,123.50229,0,123.43404,46.509998,0.96477151,300.62555,408.60245,4.3000002,1.989199,-159.95628,-1048.3989,0.23275,-8.7561102,8.7561102,-0.0042400002,25.52025,3.927151,-4.7256331,17.386261,0.00018295279,-5.7191391,0.44649523,2.9621279,0.79384416,0.79803181,22.111895,2.6852584,-160.08859,-1043.5602,-39.449108,-8.8792295,8.8792295,-0.26989001,0.92477643,5538.0952,3.7481546,1.2732266,-147.98796,-1030.3351,14.55338,-8.79251,8.79251,-0.41025001,567.76288,304.67389,263.08899,531.03027,36.732574,469.80713,405.94629,41.5849,63.860825,0.53662169,0.46337828,0.93530297,0.064697035,0.82747066,0.7149927,336.16525,1.3014191,0.31556207,2.6696441,2.3566804,1.4996701,302.90625
mol2935,[Cl-].O=C([N+](C)C(=O)C1(C)CCC(C)C1(C)C)C1(C)CCC(C)C1(C)C,199,10,1,0,0,3.0738838,8.9071474,1199,52,0,63,82.908722,1.3160115,38,13,0.20634921,0,63,2,13,0.20634921,61,0,18.433517,15.983128,9.6639023,8.2556543,0,371.99298,25,0,0,21,1,0,0,1,2,0,0,25,18.715178,16.137829,10.731722,8.333004,0,0.40217918,5.643856,136,1.4551915e-07,2.0979211,-2.0979211,0.16753246,0.47666237,168.26181,12.796158,0,0,8.6190128,0,25.899061,72.300606,139.6199,0,0,0,0,41.168686,0.83850569,0.54002124,0.087842412,0.16149428,0.45997873,0.07365188,392.97849,253.0892,41.168686,75.68676,215.57605,34.518074,2.102,-2.102,2.102,-2.102,0.16698383,0.47573739,0.83850569,0.54002124,0.087842412,0.16149428,0.45997873,0.07365188,392.97849,253.0892,41.168686,75.68676,215.57605,34.518074,0.16698383,0.47573739,23.040001,6.8664141,3.0218523,22.632896,6.7399173,2.9644818,6.1017537,67.182137,44.777866,10.638357,2,1,1,0,19,27.133842,41.168686,0,0,336.81812,25.899061,0,0.4831,55.625805,10.517568,47.724434,0,8.8215923,32.897186,0,0,75.473625,266.60812,9.7472696,103.35023,0,8.8215923,0,0,75.473625,10.517568,299.50531,38.580002,0.6786955,468.66525,548.09998,6.0580001,34.824753,-192.1606,-1732.3583,-30.15254,-5.25806,5.25806,-2.2943399,106.95924,26.109455,7.1687608,48.551281,0.046112128,-102.85521,0.75908774,10.237571,2.139976,21.255737,41.382519,17.677261,-191.96208,-1724.7229,19.074181,-6.98947,6.98947,-1.5436701,17.809702,14305.031,6.2012186,21.388418,-179.55644,-1727.2366,-76.585403,-6.7787199,6.7787199,-2.0318,690.60541,418.30673,272.29868,558.88843,131.71698,879.28076,572.37183,146.00807,306.90897,0.60571021,0.39428979,0.80927318,0.19072683,1.2732028,0.82879716,440.95789,0.99521577,0.1093609,4.0738525,1.7210749,1.3472131,373.78125
mol3832,ClC1=C(C=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)CCCC1=CC=C1N(C)c2ccc3ccccc3c2C1(C)C.[Cl+3]([O-])([O-])([O-])[O-],259,20,0.94999999,19,1,4.0669436,10.550455,6978,87,20,88,130.67574,1.4849515,40,9,0.096774191,22,93,5,12,0.12903225,66,0,29.654131,24.858925,17.711983,13.504541,0,683.67596,48,0,0,40,2,0,0,2,4,0,0,53,34.595284,27.940582,22.602228,17.536842,0,0.26918626,6.7279205,270,3.4880042e-08,2.7014594,-2.7014594,0.078672118,0.092460833,134.2103,81.042336,23.238689,6.6995511,6.6995511,0,0,139.06247,201.88124,14.74075,0,64.77565,0,0,0.89369357,0.62535846,0.096342079,0.10630646,0.37464151,0.009964372,600.87537,420.46011,64.77565,71.475204,251.89043,6.6995511,2.694,-2.7019999,2.694,-2.7019999,0.079064585,0.092524059,0.89369357,0.62535846,0.096342079,0.10630646,0.37464151,0.009964372,600.87537,420.46011,64.77565,71.475204,251.89043,6.6995511,0.079064585,0.092524059,37.747242,14.790601,7.5908799,30.955368,12.075707,6.1785641,7.7876658,106.83972,53.620281,19.175747,4,0,2,0,38,64.77565,0,14.74075,0,552.30487,26.798204,0,9.9947004,3.1243138,4.6558404,100.00406,0,6.37115,78.422882,0,292.58279,56.605217,177.9662,18.798441,101.90315,0,3.1243138,18.999655,15.805352,338.89618,2.7567475,238.24709,74.529999,0.74435681,672.35052,918.47882,13.273,80.860756,-350.90695,-3335.5979,447.52267,-7.5836902,7.5836902,-3.93682,171.75523,43.915783,7.5865841,106.98368,0.056595791,-99.700058,-2.9139972,17.919085,1.0331817,5.7940793,99.397095,86.072235,-349.759,-3304.9717,528.00354,-7.7165799,7.7165799,-4.0929599,20.540054,46444.082,8.2421408,85.979698,-324.33939,-3302.8572,117.29335,-7.77599,7.77599,-4.3158798,1038.0194,553.40186,484.61758,891.52808,146.49136,1490.8646,1309.4366,68.784294,181.42795,0.53313249,0.46686754,0.85887414,0.14112584,1.4362589,1.261476,697.77557,1.045526,0.032931071,7.3405704,1.7546234,1.3320875,653.90625
mol558,ClCc1c2CCc2c(C)c(CCl)c1C,91.5,6,0.33333334,0.5,4,2.3890717,7.3540993,270,24,6,28,36.283421,1.2958364,14,4,0.13793103,6,29,0,4,0.13793103,23,0,10.096214,7.8284273,6.0177808,4.4142137,1,229.14999,14,0,0,12,2,0,0,0,0,0,0,15,10.292529,8.2925291,6.7019072,5.2876935,0,0.61744827,4.9068904,74,2.1651921,0.58094966,-0.58094966,0.08285629,0.20721018,81.740448,0,0,0,0,0,0,68.149216,0,59.163895,0,0,0,0,1,0.60899758,0,0,0.39100242,0,209.05356,127.31311,0,0,81.740448,0,0.58399999,-0.57800001,0.58399999,-0.57800001,0.08219178,0.20761245,1,0.60899758,0,0,0.39100242,0,209.05356,127.31311,0,0,81.740448,0,0.08219178,0.20761245,10.515555,3.8677685,1.4545455,10.830789,3.9932425,1.5044719,3.0892832,34.815102,16.144897,6.2339659,0,0,0,0,14,0,0,0,0,199.08842,0,0,4.4123802,0,0,0,0,19.113449,37.736813,0,0,0,183.31619,6.2848001,0,0,0,19.113449,0,76.103683,0,144.94931,0,0.78085381,209.05356,293.46082,4.1100001,3.0191104,-107.37552,-604.10828,15.24703,-9.2079201,9.2079201,-0.05776,39.910843,7.815011,-0.26538163,23.956614,0.020737253,-1.0104042,0.037052341,4.7561345,0.015194306,3.325294,24.221994,3.8620343,-105.89198,-597.40338,1.53818,-9.5368204,9.5368204,-0.60856998,0.51636851,1895.0781,2.8757665,2.829567,-98.469734,-592.10364,10.90624,-9.29146,9.29146,-0.16179,422.32758,224.37744,197.95015,422.32758,0,131.03642,114.41519,26.427284,16.621235,0.53128767,0.46871233,1,0,0.31027198,0.27091575,247.92537,1.0096103,0.10097869,2.1241009,2.0904052,0.67497867,226.96875
mol3258,O=[N+]([O-])c1cccc(c1)C1C=2C(=O)N(CCc3ccccc3)C(C)=CC=2OC(N)=C1C(=O)OC,216,14,0.5,1,7,3.5453603,9.922019,3229,61,12,57,92.071739,1.6152936,23,10,0.16666667,12,60,6,10,0.16666667,42,0,18.686335,14.765066,10.598721,7.5289798,0,461.474,34,0,0,25,0,0,0,3,6,0,0,37,24.405048,16.836134,16.311769,10.084918,0,0.34317648,6.2094536,180,1.5731896,2.7826209,-2.7826209,0.10563665,0.11316104,103.52243,72.353653,30.187557,0,0,34.357582,0,44.120975,85.784325,0,0,0,70.219765,2.503756,0.75830925,0.45734975,0.16414291,0.24169077,0.54265028,0.077547856,335.96893,202.62883,72.723518,107.0811,240.42122,34.357582,2.783,-2.7839999,2.783,-2.7839999,0.10564139,0.11314655,0.75830925,0.45734975,0.16414291,0.24169077,0.54265028,0.077547856,335.96893,202.62883,72.723518,107.0811,240.42122,34.357582,0.10564139,0.11314655,27.046019,12.029903,5.95684,19.486002,8.5746813,4.2139378,4.9143014,67.448242,33.467762,12.403708,2,0,0,1,20,27.133842,0,0,17.742489,274.33057,101.40374,0,3.2946701,32.897186,23.214178,69.724205,69.374588,6.37115,73.438202,4.4107962,176.43184,0,36.082764,12.27938,76.809822,3.1243138,50.935009,29.967873,35.653934,195.30025,31.443827,68.709885,127.68,0.77417797,443.05005,596.08258,3.6440001,10.469615,-262.6207,-2241.146,-56.23753,-8.9783897,8.9783897,-0.7008,88.906403,16.197088,-8.0266542,67.341225,0.040293321,-8.8095846,2.020581,7.740922,1.2043334,-4.4337058,75.367874,9.4559402,-263.24094,-2221.1042,-41.638248,-9.1805201,9.1805201,-0.99269003,1.1817849,8850.3242,4.379313,9.6337404,-241.16258,-2202.9917,-83.158157,-9.0144997,9.0144997,-0.87134999,707.35492,450.59537,256.75955,567.21246,140.14246,1254.007,714.81854,193.83585,539.18835,0.63701457,0.36298543,0.80187815,0.19812183,1.7728115,1.0105515,464.51685,1.0927715,0.17474405,3.8691075,2.113133,1.6173797,422.29688
mol2195,O=[N+]([O-])c1cc2CCC(=O)Nc2c([N+](=O)[O-])c1CCC(=O)OC,166,10,0.5,1,5,3.0718322,8.7975035,1108,38,6,36,65.499496,1.8194305,13,7,0.1891892,6,37,4,7,0.1891892,27,0,12.157943,7.9057775,6.6896949,3.9915638,1,323.26099,23,0,0,13,0,0,0,3,7,0,0,24,17.145901,8.5769854,10.845443,4.7828231,0,0.43892586,5.5849624,116,2.212615,2.2430851,-2.2430851,0.13555326,0.14290786,88.778275,25.117613,8.9080906,8.6190128,12.949531,21.408051,6.6995511,19.611166,0,0,0,0,94.995941,2.6406472,0.52129662,0.40468234,0.33699411,0.47870341,0.59531766,0.1417093,151.03416,117.24775,97.636581,138.69371,172.48012,41.057133,2.243,-2.243,2.243,-2.243,0.13553277,0.1431119,0.52129662,0.40468234,0.33699411,0.47870341,0.59531766,0.1417093,151.03416,117.24775,97.636581,138.69371,172.48012,41.057133,0.13553277,0.1431119,19.326389,8.3927336,4.5454545,14.454548,6.1876717,3.3148561,3.8886955,40.462311,21.215691,7.4974899,2,0,0,1,10,27.133842,0,0,5.6825762,127.17405,118.12254,0,1.49324,0,45.18623,58.724319,101.87002,6.37115,73.120682,0,17.643185,37.736813,8.2702427,7.7038498,72.895554,0,101.87002,6.37115,26.280993,93.116806,13.004248,35.383869,147.03999,0.89030951,289.72787,363.08835,1.0829999,4.5835528,-203.87029,-1324.2057,-97.028023,-10.21486,10.21486,-1.67046,58.402088,10.108599,-9.0708933,29.603294,0.27206698,-11.095016,1.7707897,3.6478729,1.6427915,12.999464,38.674187,4.7321167,-204.48245,-1308.371,-67.703308,-10.3374,10.3374,-1.7858599,1.0310887,4203.7544,3.6061354,4.6367965,-185.50621,-1293.6702,-120.30167,-10.12318,10.12318,-1.75246,511.29819,294.89966,216.39851,278.58264,232.71555,661.45996,485.3819,78.501137,176.07805,0.57676649,0.42323351,0.54485357,0.45514643,1.2936872,0.94931275,305.90692,1.2201406,0.048812963,3.4617164,1.707912,0.76481974,264.9375
mol3064,O=C1C(=O)c2ccccc2c2ccccc12,206,7,0.42857143,0.75,4,2.5093873,7.745131,376,29,12,24,30.736132,1.2806721,8,0,0,12,26,2,0,0,12,0,8.4352989,7.6188021,5.0629487,4.6547008,1,208.21599,16,0,0,14,0,0,0,0,2,0,0,18,11.120955,9.1209555,7.7876935,6.6329932,0,0.58587331,5.1699252,88,1.8647842,1.0303848,-1.0303848,0.22662412,0.27481553,4.4170794,34.123089,0,0,16.917038,0,0,4.4170794,98.03923,0,0,0,27.133842,0,0.76194805,0.70030802,0.14663188,0.23805192,0.29969198,0.091420047,140.99648,129.59015,27.133842,44.05088,55.457207,16.917038,1.03,-1.028,1.03,-1.028,0.22718446,0.27529183,0.76194805,0.70030802,0.14663188,0.23805192,0.29969198,0.091420047,140.99648,129.59015,27.133842,44.05088,55.457207,16.917038,0.22718446,0.27529183,11.111111,4.3491125,1.7645429,7.042407,2.6626968,1.0523628,1.1719872,31.578344,10.661656,6.1163182,2,0,0,0,12,27.133842,0,0,0,135.30211,16.917038,0,2.7326,0,11.375222,0,0,54.095581,0,0,147.51663,0,0,6.0538998,47.724434,0,0,6.37115,6.37115,141.14548,11.375222,0,34.139999,0.74055064,185.04736,281.16376,2.964,5.434114,-110.22147,-620.12872,0.073459998,-9.3849897,9.3849897,-1.42414,51.414909,3.7167957,3.2743909,42.821255,0.00013220546,-2.4278581,0.68455201,4.2528987,0.21523829,-0.060721003,39.546864,4.7502036,-110.37872,-617.11133,-9.6608,-9.2048397,9.2048397,-1.20815,0.88191295,1569.0133,2.7450879,5.0359702,-102.68216,-606.96674,-10.09458,-9.4450502,9.4450502,-1.40745,390.34396,176.79829,213.54568,306.87497,83.469002,182.10223,219.52496,36.747398,37.422729,0.45292947,0.54707056,0.78616554,0.21383448,0.46651736,0.56238854,208.55045,1.0072429,1.7360844e-05,2.6354749,1.7552955,0.010981061,206.71875
mol3664,O=C(Nc1ccc(cc1)C=Cc1ccccc1NC(=O)C)C,241,13,0.46153846,0.85714287,7,3.5298951,8.5869541,1237,28,12,40,58.759823,1.4689956,18,8,0.19512194,12,41,3,9,0.21951219,26,0,12.589999,10.773502,6.9676495,5.559401,0,294.354,22,0,0,18,0,0,0,2,2,0,0,23,15.949383,12.53517,10.541714,7.7540202,0,0.4530769,5.523562,106,1.6912892,1.7231677,-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,-1.725,0.12899478,0.18898551,0.83165503,0.48751944,0.08655455,0.16834499,0.51248056,0.08179044,263.34479,154.37375,27.407623,53.306686,162.27773,25.899061,0.12899478,0.18898551,18.340265,9.333333,6.5743942,12.777575,6.3802977,4.4326601,3.7056696,47.486275,22.913727,8.7959185,2,0,0,2,14,27.133842,0,0,11.365152,221.31892,39.298164,0,3.7737999,0,46.53907,47.724434,0,6.37115,0,0,141.14548,35.286369,72.165527,9.0419397,47.724434,0,0,6.37115,41.534996,141.14548,45.803936,66.652031,58.200001,0.70176339,316.65146,419.44907,3.0899999,4.4178195,-156.38148,-1021.1807,-9.0845299,-8.6346102,8.6346102,-0.46114001,80.450691,24.198586,-6.9502645,38.546268,0.098256141,-3.7787673,0.66561341,3.8143203,0.66783106,13.127645,45.496532,4.0308547,-156.68881,-1014.9861,-2.8069899,-8.7183304,8.7183304,-0.3436,0.83881772,6019.9829,4.5223341,4.3934979,-144.03133,-1002.0178,-24.34095,-8.6567602,8.6567602,-0.56761003,572.39233,354.80539,217.58694,465.23062,107.16171,610.62012,375.33746,137.21846,235.28262,0.61986399,0.38013601,0.81278276,0.18721724,1.0667859,0.6557346,335.62958,0.97448045,0.012020827,4.2771931,1.9834644,0.46894947,302.0625
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mol486,O=C1OCc2c1c(C)ccc2C,87.5,5,0.40000001,0.66666669,3,2.1544609,6.9005852,172,18,6,22,29.668934,1.3485879,10,2,0.086956523,6,23,1,2,0.086956523,16,0,7.1783037,6.3618073,3.9611604,3.2642369,0,162.188,12,0,0,10,0,0,0,0,2,0,0,13,8.7151785,7.0080719,5.6983771,4.2127786,0,0.68129086,4.7004399,64,2.1636212,0.84708714,-0.84708714,0.34791696,0.36203608,25.592316,34.221378,0,0,0,14.708499,0,44.120975,24.509808,0,0,0,13.566921,2.503756,0.80669218,0.53196532,0.10093147,0.19330782,0.46803468,0.092376344,128.44447,84.701462,16.070677,30.779177,74.522194,14.708499,0.84899998,-0.84600002,0.84899998,-0.84600002,0.3474676,0.36288416,0.80669218,0.53196532,0.10093147,0.19330782,0.46803468,0.092376344,128.44447,84.701462,16.070677,30.779177,74.522194,14.708499,0.3474676,0.36288416,8.5917158,3.0470915,1.3313609,6.3585672,2.1864231,0.93219805,1.1585431,25.871929,13.80607,4.6375518,1,0,0,0,9,13.566921,0,0,0,121.32652,17.212255,0,2.2402401,0,7.7454643,10.999887,0,36.604515,0,0,35.286369,0,87.578285,4.5240502,34.862103,0,0,12.7423,0,56.212627,7.7454643,66.652031,26.299999,0.7223419,159.22365,224.53079,2.257,5.0723095,-89.276703,-455.53625,-59.75647,-9.6543598,9.6543598,-0.54969001,32.223789,11.687866,0.74170679,19.388531,0.00011641858,-2.4317648,0.086085372,1.6868824,1.636798,-0.62569296,18.646824,4.8811793,-89.527916,-453.89569,-66.871063,-9.8160896,9.8160896,-0.75897002,0.76996559,882.36145,2.3324585,4.6298013,-83.542412,-446.69403,-68.245781,-9.6938105,9.6938105,-0.59267002,348.54935,217.11374,131.43562,282.82019,65.729172,184.32956,111.19453,85.678108,73.135025,0.62290668,0.37709329,0.8114208,0.18857923,0.52884781,0.31902093,183.85934,0.98323691,0.04503721,2.200223,1.6539755,0.46693072,164.95312
mol3299,O=C(Nc1ccc(N=Nc2ccc(N(Nc3ccc(NC(=O)C)cc3)C(=O)C)cc2)cc1)C,218,21,0.47619048,0.90909094,11,4.1294241,9.7440472,4062,46,18,57,92.131866,1.6163486,24,13,0.22033899,18,59,4,14,0.23728813,37,0,18.494589,14.428204,10.144508,6.9641018,1,444.495,33,0,0,24,0,0,0,6,3,0,0,35,23.794317,16.681435,15.795734,9.6310301,0,0.3442024,6.129283,164,1.3390889,2.6314049,-2.6314049,0.090910032,0.12402659,114.73016,71.283287,0,25.857038,38.848595,0,0,147.05885,0,18.842079,3.8753545,0,40.700764,0.27378201,0.82702416,0.45669463,0.08879137,0.17297582,0.5433054,0.084184453,381.64676,210.75082,40.974545,79.823135,250.71907,38.848595,2.6300001,-2.632,2.6300001,-2.632,0.090874523,0.12386018,0.82702416,0.45669463,0.08879137,0.17297582,0.5433054,0.084184453,381.64676,210.75082,40.974545,79.823135,250.71907,38.848595,0.090874523,0.12386018,27.585306,13.921231,9.5206614,19.3979,9.6730461,6.5578928,5.6859632,67.249031,33.070969,12.560577,5,0,0,3,15,59.542843,0,0,20.786192,277.92728,79.045898,0,5.3987999,3.0017917,69.686081,71.586647,0,0,33.326015,0,211.71822,0,116.51853,12.88921,71.586647,33.326015,3.0017917,0,70.450218,211.71822,15.776351,99.978043,115.26,0.74221677,461.46991,598.87488,3.533,4.7978954,-242.9343,-1860.5717,65.681938,-8.4559298,8.4559298,-0.34838,111.55717,20.137205,-8.656395,62.108532,0.30208626,-5.3390756,2.0231197,6.0190797,0.55511743,20.967155,70.764923,4.3196969,-243.45061,-1850.7548,43.17942,-8.4564695,8.4564695,-0.55173999,0.86807442,16210.635,6.0390215,4.6709504,-219.64601,-1823.6189,23.943489,-8.4243298,8.4243298,-0.35436001,789.38,509.92432,279.45566,669.13751,120.24249,1341.101,735.52734,230.46864,605.57361,0.64598078,0.35401919,0.84767479,0.15232524,1.6989295,0.93177855,482.32312,1.0442197,0.049334262,5.8558712,2.3883119,1.3006662,425.67188
mol2240,ClC(c1[nH0]cccc1)C(Cl)c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,167.5,9,0.55555558,1.25,4,2.8887124,8.9924784,1102,54,18,48,97.122894,2.0233936,13,8,0.1632653,18,49,4,8,0.1632653,27,0,18.645258,10.428204,10.05115,5.6814094,1,526.245,35,0,0,19,2,0,0,5,9,0,0,36,26.283728,12.26722,16.450172,7.857738,0,0.32256484,6.1699252,172,1.1690549e-08,3.2099936,-3.2099936,0.097722754,0.10884665,31.209358,100.43844,0,0,18.782692,13.399102,13.399102,24.509808,49.019615,59.163895,0,0,141.40677,7.7675405,0.57578576,0.61396188,0.32493031,0.42421427,0.38603815,0.099283949,264.34113,281.86761,149.17432,194.7552,177.2287,45.580898,3.2119999,-3.2079999,3.2119999,-3.2079999,0.097758405,0.10879052,0.57578576,0.61396188,0.32493031,0.42421427,0.38603815,0.099283949,264.34113,281.86761,149.17432,194.7552,177.2287,45.580898,0.097758405,0.10879052,31.219135,14.8104,8.7719831,24.120853,11.350704,6.683527,7.8225331,59.18631,21.395691,11.910782,2,0,0,1,19,5.6825762,0,0,0,249.10002,177.68047,13.566921,5.5576,25.385227,45.127995,0,203.74004,5.9423227,0,0,176.00302,9.4516554,94.567703,12.28134,28.342464,42.170757,203.74004,20.637405,11.02699,176.00302,0,78.297287,216.39999,0.95935786,459.09631,548.53876,5.4130001,5.63135,-314.96085,-2335.2637,51.308971,-10.17363,10.17363,-2.25825,95.208107,18.023001,-19.330603,52.597828,0.11913186,-18.87619,3.2553198,8.2433071,10.858032,12.969515,71.928429,6.6482277,-313.98431,-2307.6802,90.758362,-10.11664,10.11664,-2.3733499,1.2073344,13597.83,5.0832424,5.6872725,-283.0162,-2282.9751,-5.4717598,-10.3522,10.3522,-2.2091899,740.6366,274.91116,465.72546,422.04446,318.59216,883.01465,1494.0472,190.8143,611.03265,0.37118223,0.62881774,0.56984013,0.43015987,1.1922374,2.0172474,471.45053,1.2833288,0.076891817,4.7387829,1.777252,1.3140348,410.0625
mol3649,Clc1[nH0]c(Cl)[nH0]c(Oc2cc(Oc3[nH0]c(Cl)[nH0]c(Cl)[nH0]3)cc(Oc3[nH0]c(Cl)[nH0]c(Cl)[nH0]3)c2)[nH0]1,240,12,0.41666666,0.71428573,7,3.5637784,9.8298607,3312,48,24,36,73.965065,2.0545852,3,6,0.15384616,24,39,0,6,0.15384616,15,0,19.785078,7.7320509,10.383398,1.7320508,0,569.96698,33,0,0,15,6,0,0,9,3,0,0,36,23.534805,9.0495234,15.711551,2.4494898,0,0.3512581,6.1699252,174,1.3856475,2.68366,-2.68366,0.10381761,0.10261574,0,38.171715,0,0,81.01062,52.321629,0,214.25639,0,0,51.143185,0,7.5112681,0,0.68308097,0.61409038,0.01690148,0.31691903,0.38590965,0.30001757,303.57129,272.91086,7.5112681,140.84351,171.50397,133.33224,2.6849999,-2.6819999,2.6849999,-2.6819999,0.10391062,0.10253542,0.68308097,0.53136426,0.01690148,0.31691903,0.46863577,0.30001757,303.57129,236.14613,7.5112681,140.84351,208.26868,133.33224,0.10391062,0.10253542,26.074074,11.823145,8,24.313259,10.99983,7.4307051,8.1042948,53.786381,23.427622,11.750067,9,0,0,0,9,51.143185,0,0,0,224.91716,166.21907,0,5.6967001,32.999664,151.06976,0,0,0,0,0,68.787262,0,263.77948,11.8245,0,184.06943,0,28.887604,15.857711,52.929554,0,234.89186,143.7,1.0964462,444.41479,519.83124,3.4059999,0.76352733,-304.45303,-2035.191,139.27188,-10.4188,10.4188,-1.34271,70.463867,10.816047,-22.148991,37.432751,0.14587085,4.0283566,-0.12110654,1.9342934,2.6275241,20.256016,59.581741,0.18721111,-299.88019,-2004.5201,12.51147,-10.41607,10.41607,-1.49876,0.13651122,14722.731,5.082406,0.84868485,-262.83276,-1980.3789,37.713341,-10.20602,10.20602,-1.32121,764.03326,156.55794,582.98071,636.78912,127.24414,420.35806,1563.5543,426.42279,1143.1963,0.20490985,0.76303059,0.83345735,0.16654268,0.55018294,2.046448,441.67133,1.4813957,0.13412543,3.2771568,2.7963421,1.2001977,384.75
mol2131,ClCCN(CCCl)c1ccc(cc1)C=C1SC(=S)N(CN2CCOCC2)C1=O,163.5,16,0.5,1,8,3.7691238,9.2895536,2351,41,6,51,93.786255,1.8389462,23,8,0.1509434,6,53,3,9,0.16981132,44,0,18.626127,11.750712,11.439064,4.6487174,1,460.44998,28,0,0,19,2,0,0,3,2,0,2,30,19.93251,12.786246,13.617723,5.7828231,0,0.38983503,5.9068904,140,1.4430672,2.0733824,-2.0733824,0.12842728,0.18194473,143.3302,98.689774,31.384512,0,0,12.949531,0,38.973251,44.270424,59.163895,0,0,13.566921,2.503756,0.93476146,0.35626519,0.0361275,0.065238543,0.64373481,0.029111043,415.81204,158.47824,16.070677,29.020208,286.354,12.949531,2.0680001,-2.073,2.0680001,-2.073,0.12862669,0.18186204,0.93476146,0.35626519,0.0361275,0.065238543,0.64373481,0.029111043,415.81204,158.47824,16.070677,29.020208,286.354,12.949531,0.12862669,0.18186204,22.68,11.4075,6.25,23.414278,11.791013,6.4656458,9.85993,63.84024,38.217762,11.99977,4,0,0,0,19,47.455189,0,0,0,350.70502,30.300756,0,3.0055001,3.1243138,11.507411,34.862103,171.98845,3.185575,1.5507339,0,70.572739,17.643185,158.46561,12.2368,34.862103,6.2486277,3.1243138,4.7363091,2.7567475,70.572739,194.89043,155.70886,68.110001,0.84153867,444.83224,547.15253,3.142,5.0513377,-223.14029,-1692.8455,1.18959,-8.4457102,8.4457102,-1.26717,83.643005,23.958019,2.8601611,52.479221,0.087821029,-4.0842905,1.5939538,4.9239702,1.0929327,0.60001886,49.619061,4.8875661,-224.90472,-1680.3101,-11.23159,-8.8614998,8.8614998,-1.07864,0.58203691,11320.782,4.9584622,5.6336055,-203.10733,-1654.6359,0.0063999998,-8.5317698,8.5317698,-1.7492501,714.72418,466.90622,247.81793,681.10687,33.617294,965.56207,513.72656,219.08829,451.83551,0.65326774,0.34673229,0.95296466,0.04703534,1.3509576,0.71877599,450.06946,1.147673,0.047583342,4.4481339,2.0615811,0.97029847,401.20312
mol4180,Brc1ccc(cc1)c1oc(cc1)c1cc2[nH0+](c3ccccc3C2(C)C)c(c1)c1ccccc1.[Cl+3]([O-])([O-])([O-])[O-],328.5,14,0.9285714,13,1,3.572571,9.8331928,3036,60,29,61,98.916695,1.6215851,23,5,0.07692308,29,65,0,5,0.07692308,36,0,22.901264,17.314955,13.787475,9.8747854,0,592.87299,38,0,1,30,1,0,0,1,5,0,0,42,27.078775,20.294317,18.020006,13.62616,0,0.32014427,6.3923173,210,2.5168287e-08,2.4251282,-2.4251282,0.091377541,0.18755107,73.443398,72.511559,16.917038,0,20.098654,0,0,111.02478,141.66408,14.74075,0,64.77565,0,2.503756,0.8312121,0.64655626,0.1299634,0.1687879,0.35344377,0.038824499,430.30161,334.70901,67.279411,87.378059,182.97064,20.098654,2.425,-2.424,2.425,-2.424,0.091546394,0.18770628,0.8312121,0.64655626,0.1299634,0.1687879,0.35344377,0.038824499,430.30161,334.70901,67.279411,87.378059,182.97064,20.098654,0.091546394,0.18770628,29.490931,12.081633,6.7459846,23.717545,9.6561069,5.3682232,6.0268192,78.476242,35.841763,15.002418,4,0,2,0,27,64.77565,0,14.74075,0,397.01328,39.519447,0,7.5572,1.8990928,0,100.00406,0,5.9423227,9.5073462,0,328.95709,0,112.60612,13.9846,111.4105,0,0,5.9423227,29.022966,299.93414,0,112.60612,85.300003,0.84723377,517.67969,699.77496,11.464,65.38102,-289.25534,-2286.6362,417.69864,-8.4564695,8.4564695,-3.7604101,116.38068,24.846294,3.7702579,72.85537,0.029552912,-94.37677,-0.13237344,8.0541916,19.071095,10.72765,69.085114,64.947792,-288.58383,-2277.7693,464.88007,-8.0440102,8.0440102,-3.85607,15.635977,27598.217,6.8227534,65.959579,-268.86035,-2272.1401,93.786301,-9.4454603,9.4454603,-3.9885001,883.53937,407.60886,475.93048,727.83087,155.70845,988.45148,1153.6555,68.321625,165.20401,0.4613364,0.53866363,0.82376736,0.17623262,1.1187408,1.3057206,551.40271,1.183933,0.025459033,5.600791,2.461514,0.8936559,500.76562
mol2123,O=C1C=C(NCc2ccc(OC)cc2)C(=O)c2ccccc12,163.5,13,0.46153846,0.85714287,7,3.4082968,8.5925531,1141,35,12,37,54.332878,1.4684561,15,5,0.12820514,12,39,3,5,0.12820514,24,0,12.128004,10.403259,6.9537954,5.3296213,1,293.32199,22,0,0,18,0,0,0,1,3,0,0,24,15.526733,12.112519,10.685872,7.5075679,0,0.46637034,5.5849624,114,1.4849843,1.6295034,-1.6295034,0.12549347,0.21350811,63.392738,66.342705,8.6190128,8.458519,8.458519,0,0,26.718348,73.529427,0,0,0,27.270733,2.503756,0.86598724,0.45574871,0.10436432,0.13401277,0.54425126,0.029648457,247.06075,130.02226,29.774488,38.233009,155.27148,8.458519,1.628,-1.6289999,1.628,-1.6289999,0.12530713,0.21362799,0.86598724,0.45574871,0.10436432,0.13401277,0.54425126,0.029648457,247.06075,130.02226,29.774488,38.233009,155.27148,8.458519,0.12530713,0.21362799,16.84375,7.7134986,3.9256198,11.734961,5.2729731,2.6467743,2.8126423,45.187897,20.890104,8.4671278,2,0,0,1,14,27.133842,0,0,5.6825762,204.86,34.578865,0,3.0143001,29.010639,11.375222,0,0,57.281158,38.140617,0,158.78867,0,23.683006,8.3224697,47.724434,10.999887,18.01075,17.5569,0,177.22824,11.375222,35.383869,55.400002,0.73343837,285.29376,399.92725,3.1199999,3.0647898,-159.46555,-1022.656,-25.602751,-8.8098202,8.8098202,-1.26289,70.767372,15.315489,0.55260128,50.520912,0.0066481717,-5.2114487,1.4783908,3.372195,0.22916327,0.073737852,49.968311,2.1203718,-159.79147,-1015.8469,-27.360901,-9.0338097,9.0338097,-1.1783299,0.35205391,5652.9453,4.3900056,2.0841086,-147.66631,-1002.8408,-33.916382,-8.88943,8.88943,-1.33547,538.51166,351.2619,187.24976,471.17068,67.340973,571.85437,305.02985,164.01216,266.82455,0.65228283,0.34771717,0.87494981,0.12505017,1.0619165,0.56643128,314.1366,1.0224732,0.039798763,4.5246501,1.2772015,0.90265083,286.875
mol3855,O=[N+]([O-])c1ccc([nH0]2[nH0]cc(c2)C(=O)O)c([N+](=O)[O-])c1,261,10,0.5,1,5,3.1039307,8.3561029,807,30,11,26,49.972603,1.9220232,6,5,0.18518518,11,27,3,5,0.18518518,13,0,9.6640606,5.3867512,5.11063,2.5653841,0,278.17999,20,0,0,10,0,0,0,4,6,0,0,21,14.861443,6.4222851,9.3967543,3.6161563,0,0.48464775,5.3923173,102,2.0111525,2.0494719,-2.0494719,0.14766753,0.15975635,29.00082,60.592358,6.6995511,0,10.324173,21.408051,6.6995511,12.254904,0,0,9.4210396,0,81.429016,7.7675405,0.48033434,0.45144078,0.3631826,0.51966566,0.54855925,0.15648307,117.96867,110.8725,89.196556,127.62833,134.7245,38.431774,2.05,-2.0480001,2.05,-2.0480001,0.14780487,0.15966797,0.48033434,0.45144078,0.3631826,0.51966566,0.54855925,0.15648307,117.96867,110.8725,89.196556,127.62833,134.7245,38.431774,0.14780487,0.15966797,16.371881,6.8400002,3.8144045,10.822851,4.4129415,2.4172626,2.3880305,30.812757,12.009242,6.1682386,3,0,0,2,8,9.4210396,0,0,0,98.289101,102.66925,27.133842,1.3868999,0,40.356274,0,127.25524,27.047791,0,0,90.115013,0,5.513495,6.3832102,38.033447,18.439579,127.25524,3.185575,8.2702427,87.358269,7.7454643,0,146.75999,0.95648164,245.597,290.83673,1.117,5.1713119,-177.9572,-988.16791,39.672291,-10.67167,10.67167,-2.4038401,53.790359,10.965364,-6.479301,29.3514,0.295387,-16.482241,2.3898451,3.3615642,0.83916354,7.4267998,35.8307,5.6126194,-178.46269,-984.49915,28.09638,-10.7653,10.7653,-2.42312,1.319079,3653.4141,3.6239858,5.6201353,-159.60953,-959.17847,-15.8778,-10.60955,10.60955,-2.5323701,439.51816,211.29655,228.22159,173.6731,265.84506,433.15796,467.39783,16.925034,34.239876,0.48074591,0.51925409,0.39514431,0.60485566,0.98552912,1.0634323,246.50908,1.2903906,0.010361513,3.1133258,1.6504461,0.31691015,215.57812
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mol680,O=C1N(CC(=O)C2(C)CCC(C)C2(C)C)C(=O)c2ccccc21,99,10,0.5,1,5,3.115072,8.7698956,1110,45,6,46,64.576416,1.4038351,23,7,0.14583333,6,48,3,7,0.14583333,39,0,14.18003,12.508072,8.1845446,6.8087306,0,313.397,23,0,0,19,0,0,0,1,3,0,0,25,16.991199,13.413849,10.698213,7.8912473,0,0.45137304,5.643856,130,1.7424235,1.6943097,-1.6943097,0.15481295,0.17405668,72.511559,43.201721,0,8.458519,0,25.899061,0,41.912434,99.500519,0,0,0,40.700764,0,0.79950958,0.54823047,0.12252454,0.20049042,0.4517695,0.077965878,265.58475,182.11371,40.700764,66.599823,150.07086,25.899061,1.6950001,-1.696,1.6950001,-1.696,0.15457228,0.17393868,0.79950958,0.54823047,0.12252454,0.20049042,0.4517695,0.077965878,265.58475,182.11371,40.700764,66.599823,150.07086,25.899061,0.15457228,0.17393868,17.811199,6.0637498,2.6159334,14.084927,4.7404323,2.027303,2.9029846,52.282238,29.997761,8.879777,3,0,0,0,16,40.700764,0,0,0,239.4099,34.357582,0,3.3141,0,19.329493,23.862217,18.439579,58.506378,0,0,70.572739,37.736813,133.30406,8.7102003,71.586647,3.1243138,4.4107962,6.37115,0,108.30955,34.644756,133.30406,54.450001,0.7121098,332.18457,440.09647,3.4579999,2.6806285,-169.85876,-1289.979,-76.379257,-9.8571701,9.8571701,-1.06881,75.623459,24.729618,-1.9360793,35.856945,0.11224471,-1.577365,-0.12297671,7.6726241,0.26645502,7.3750052,37.793026,2.9132843,-170.33182,-1274.1477,-69.58255,-10.08964,10.08964,-1.12253,0.4616105,4309.9507,3.7084186,2.4771798,-158.26729,-1267.9907,-106.87545,-9.8103704,9.8103704,-1.1361099,531.8208,328.362,203.4588,445.45178,86.369034,556.57361,345.06613,124.90319,211.50746,0.61742979,0.38257024,0.83759749,0.16240251,1.0465435,0.64883912,342.14542,0.99713683,0.10806118,3.6889412,1.4154201,1.2126532,314.29688
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mol3981,O=C1C(=C)C2(O)CC(OC(=O)C)C3C1(C2OC(=O)C)C(OC(=O)C)CC1C(C)(C)CCC(OC(=O)C)C31C,278.20001,10,0.5,1,5,3.1181717,10.305886,3501,85,0,76,107.59602,1.4157372,38,16,0.20253165,0,79,6,17,0.21518987,73,0,23.121084,18.999636,13.089921,10.086388,1,534.60199,38,0,0,28,0,0,0,0,10,0,0,41,28.585058,19.75663,17.433006,10.78027,0,0.31455502,6.3575521,218,2.0396025,3.388515,-3.388515,0.076559082,0.11247893,218.12753,40.307102,4.9049287,8.458519,10.324173,58.833996,0,26.103939,78.544304,0,0,0,67.834602,17.782564,0.70864266,0.35816577,0.16117033,0.29135737,0.64183426,0.13018703,376.44632,190.26541,85.617172,154.77534,340.95624,69.158173,3.3889999,-3.3889999,3.3889999,-3.3889999,0.076423727,0.11242254,0.70864266,0.35816577,0.16117033,0.29135737,0.64183426,0.13018703,376.44632,190.26541,85.617172,154.77534,340.95624,69.158173,0.076423727,0.11242254,30.947056,10.370242,4.628099,26.772707,8.9348154,3.9761076,6.2949786,82.63813,53.995865,13.406927,6,0,0,1,23,67.834602,0,0,0,338.96127,77.307541,13.566921,2.4356999,25.385227,36.669468,189.18523,0,8.8215923,3.185575,0,0,75.473625,265.3829,13.10818,163.31064,25.385227,8.8215923,29.060171,0,75.473625,36.669468,265.3829,142.5,0.77088755,531.22168,693.48889,2.589,0.67331493,-316.86743,-3427.4712,-255.54634,-9.9372396,9.9372396,0.0073299999,280.65738,143.66602,-9.9101019,77.112167,0.089897811,-4.4718971,-0.22843492,33.052708,1.1426337,26.965019,87.02227,1.3036629,-317.90445,-3340.8459,-155.81859,-10.21625,10.21625,-0.051430002,0.2869156,7089.375,3.6415701,0.76975906,-296.41074,-3372.9038,-267.34299,-10.3328,10.3328,-0.032419998,669.64771,471.48093,198.16675,505.8143,163.83339,1597.8489,671.58716,273.31418,926.26178,0.70407313,0.29592687,0.75534391,0.24465609,2.3861039,1.0028962,527.09943,1.0604223,0.51277041,2.7567778,2.1603861,1.9740731,504.14062
mol1037,O(CCc1ccccc1)C(C)=C(C#N)c1ccccc1,117.5,12,0.5,1,6,3.3673785,8.319809,933,26,12,37,48.204258,1.3028177,17,7,0.18421052,12,38,1,8,0.21052632,24,1,11.543179,10.687716,6.6413269,5.9249206,0,263.34,20,0,0,18,0,0,0,1,1,0,0,21,14.208896,12.501789,9.8088617,8.1935062,0,0.48464775,5.3923173,94,1.6739039,1.2018377,-1.2018377,0.084864877,0.28923738,21.326929,76.802986,20.299505,0,0,0,0,31.86607,122.54904,0,17.742489,0,0,2.503756,0.9914574,0.59592921,0.0085425964,0.0085425964,0.40407079,0,290.58701,174.66136,2.503756,2.503756,118.42942,0,1.204,-1.202,1.204,-1.202,0.084717609,0.28951746,0.9914574,0.59592921,0.0085425964,0.0085425964,0.40407079,0,290.58701,174.66136,2.503756,2.503756,118.42942,0,0.084717609,0.28951746,16.371881,9.1065092,5.3789062,11.193544,6.089324,3.5384796,3.4080558,44.91748,21.160519,8.3279943,1,0,0,0,17,17.742489,0,0,0,252.28549,10.962276,0,4.2004542,0,0,10.999887,68.587364,6.37115,24.111834,0,179.61742,0,33.326015,8.0747004,10.999887,31.059357,0,28.216324,3.185575,195.30025,20.926258,33.326015,33.02,0.66469872,293.09079,396.1795,4.23,3.6020725,-132.87122,-882.52319,48.849602,-9.5926304,9.5926304,-0.18965,55.684803,2.9466758,0.87984169,38.247047,0.036134586,-0.030803928,0.15563108,3.8250506,0.11645556,10.474261,37.367207,3.4119618,-133.08664,-877.81573,47.780628,-9.4694595,9.4694595,-0.2967,0.4187398,3728.2751,3.762665,3.6777353,-123.51162,-866.29749,54.565708,-9.7376099,9.7376099,-0.35218,535.26813,305.86526,229.40286,530.84296,4.42518,368.26181,275.74225,76.462418,92.519554,0.57142442,0.42857561,0.99173278,0.008267221,0.68799496,0.51514786,319.77145,0.92888886,0.094261229,3.2857416,1.99089,1.0087881,283.5
mol2592,Brc1cc(cc(Br)c1O)C=O,182,6,0.33333334,0.5,4,2.2942727,6.6197801,148,15,6,15,26.951874,1.7967917,4,2,0.13333334,6,15,1,2,0.13333334,8,0,8.5154343,3.7320509,4.3666458,1.9433757,1,279.91501,11,0,2,7,0,0,0,0,2,0,0,11,8.4307213,4.4307213,5.1470656,2.7079082,0,0.68403846,4.4594316,52,2.5218682,0.8184697,-0.8184697,0.26562142,0.43694353,6.7129555,8.5307722,12.723906,18.504883,10.324173,0,0,111.75951,0,0,0,0,13.566921,7.7675405,0.83327967,0.70089793,0.1123513,0.16672033,0.29910207,0.05436904,158.23203,133.09396,21.334461,31.658634,56.796688,10.324173,0.81699997,-0.81999999,0.81699997,-0.81999999,0.26560587,0.43658537,0.83327967,0.70089793,0.1123513,0.16672033,0.29910207,0.05436904,158.23203,133.09396,21.334461,31.658634,56.796688,10.324173,0.26560587,0.43658537,9.090909,3.5999999,1.9753087,10.416866,4.1844549,2.3250844,3.9626279,22.691172,7.9108281,4.8828626,2,0,0,1,8,13.566921,0,0,0,147.63812,8.458519,13.566921,2.8763001,25.385227,0,20.14522,0,27.047791,0,0,41.396576,0,97.151619,5.0342302,23.862217,25.385227,0,8.4290028,6.110209,35.286369,0,112.05341,37.299999,1.2667254,189.89066,220.97528,3.191,1.1911293,-99.658501,-400.8222,-38.444752,-9.7460098,9.7460098,-0.89933997,24.512587,2.0776291,0.71376902,20.546494,7.0556416e-05,-3.3482704,0.59998143,1.2881196,0.032287285,0.00029253552,19.832724,1.4224725,-99.334923,-400.2742,-48.426022,-9.6401396,9.6401396,-0.96539003,0.25877875,2184.7842,2.7937734,1.6053594,-94.737091,-395.28662,-37.660641,-9.7281303,9.7281303,-0.81528997,360.37555,109.48908,250.88646,297.59409,62.781452,89.452583,205.7269,141.39737,116.27431,0.30381942,0.69618058,0.8257888,0.17421119,0.24822046,0.57086807,191.01343,1.6222548,4.1771773e-07,2.0433741,1.5099401,0.0013206549,172.54688
mol1209,s1cccc1C(=O)c1[nH0]oc(c2cccc3ccccc32)c1[S+2]([O-])([O-])c1ccccc1,125,11,0.45454547,0.83333331,6,3.2784235,9.6736612,2383,54,26,46,75.441391,1.6400303,15,5,0.1,27,50,1,5,0.1,22,0,17.689951,13.160254,11.796046,7.4373927,0,445.51898,31,0,0,24,0,0,0,1,4,0,2,35,21.424074,15.802754,15.070517,10.691072,0,0.37643659,6.129283,172,1.4321588,2.5538442,-2.5538442,0.13204756,0.18255518,30.983734,59.715405,0,19.760618,8.458519,19.342672,4.1846013,8.6016808,164.45691,14.230966,0,0,13.566921,37.918884,0.78104138,0.62634385,0.13505504,0.2189586,0.37365618,0.083903566,297.7493,238.77536,51.485802,83.471596,142.44554,31.985792,2.5539999,-2.553,2.5539999,-2.553,0.13194989,0.18253036,0.78104138,0.62634385,0.13505504,0.2189586,0.37365618,0.083903566,297.7493,238.77536,51.485802,83.471596,142.44554,31.985792,0.13194989,0.18253036,22.775511,9.7001152,4.4135861,17.068571,7.1947074,3.2488718,3.9613991,62.349895,28.028105,12.361349,4,0,0,0,22,56.468704,0,0,0,278.04352,36.03175,0,5.6201,0,73.455894,6.8792672,0,27.977365,12.835588,0,276.60092,0,31.277687,11.90903,81.768028,19.596598,3.1014678,4.115149,13.780325,262.82059,5.6876111,38.156956,77.239998,0.81383377,381.22092,547.43243,5.1479998,5.3480916,-223.34558,-1827.8064,70.105408,-9.0745897,9.0745897,-1.0400701,68.478714,12.482531,-4.2169886,42.525208,0.092988864,-12.548981,-1.6464685,6.4358368,0.26463026,8.5886173,46.742199,6.3827848,-226.46657,-1809.5546,160.18637,-8.8835897,8.8835897,-1.4631799,1.9140526,6728.5854,3.8862324,5.0397539,-207.16876,-1780.9539,64.558434,-9.07761,9.07761,-1.1938601,632.40442,327.4791,304.92535,547.57239,84.832085,836.38159,778.47443,22.553732,57.907158,0.51783174,0.48216826,0.86585784,0.13414215,1.3225422,1.2309756,419.43042,1.1466287,0.15208426,3.7915902,1.920155,1.4786437,388.54688
mol1355,Clc1ccc(cc1)C(=NO)c1ccccc1,132.5,9,0.44444445,0.80000001,5,2.87918,7.7015262,442,22,12,26,40.886436,1.5725552,10,3,0.11111111,12,27,1,4,0.14814815,14,0,9.224473,7.1961522,5.2226043,4.2320509,0,231.68199,16,0,0,13,1,0,0,1,1,0,0,17,11.380469,8.6733618,7.8088617,6.1161566,0,0.56510133,5.0874629,78,1.8943249,0.96043622,-0.96043622,0.25679335,0.27635267,8.9368258,38.388474,6.6995511,0,10.324173,0,0,24.509808,115.36627,10.885262,0,0,11.166143,0,0.90502632,0.71561778,0.049347337,0.094973691,0.28438225,0.045626357,204.78619,161.92749,11.166143,21.490316,64.349022,10.324173,0.95899999,-0.95999998,0.95899999,-0.95999998,0.25755996,0.27604166,0.90502632,0.71561778,0.049347337,0.094973691,0.28438225,0.045626357,204.78619,161.92749,11.166143,21.490316,64.349022,10.324173,0.25755996,0.27604166,12.456747,6.0743804,3.25,9.3357086,4.4567599,2.3466318,2.6004384,33.629929,11.35207,6.6391954,2,0,0,1,13,10.885262,0,0,0,180.79523,6.6995511,16.965525,3.5929,0,2.7567475,25.604103,0,6.37115,19.399862,0,162.28926,0,39.148643,6.6501799,0,19.399862,25.604103,6.37115,3.5006065,158.78867,2.7567475,39.148643,32.59,0.76952112,226.2765,301.07297,4.2589998,1.2878106,-117.11888,-645.51349,48.681061,-9.4652004,9.4652004,-0.017209999,59.219669,3.2970738,1.6561475,32.85677,0.0041401298,-2.8955038,0.77161151,2.2685134,3.2592468,20.021563,31.200623,1.6837806,-116.44952,-640.56763,32.16161,-9.5111103,9.5111103,-0.32475999,0.28406334,2448.1899,3.2506964,0.70167941,-106.86179,-629.20392,51.74168,-9.4038095,9.4038095,-0.14311001,447.18353,205.2578,241.92574,396.99652,50.187031,196.84222,232.2487,36.667938,35.406479,0.45900124,0.54099876,0.88777083,0.11222916,0.44018218,0.51935881,249.76065,1.0726018,0.25556862,2.6670547,1.3755685,1.3482974,216
mol1315,Oc1c(cc(cc1C(C)(C)C)C(=Nc1ccccc1)Nc1ccccc1)C(C)(C)C,130.5,10,0.5,1,5,3.2602656,9.579895,2300,47,18,62,78.778206,1.2706163,32,13,0.203125,18,64,1,14,0.21875,45,0,18.82263,17.428204,10.396888,9.2260675,0,400.56598,30,0,0,27,0,0,0,2,1,0,0,32,21.940947,19.526733,14.05368,11.843337,0,0.37005648,6,158,1.8077139,1.9089178,-1.9089178,0.11385334,0.1881972,85.685036,66.342705,11.190562,8.6190128,10.324173,0,0,77.946503,186.01549,0,0,5.6825762,0,7.9044313,0.94798642,0.60374737,0.029555574,0.052013561,0.39625263,0.022457987,435.79932,277.54901,13.587008,23.91118,182.16148,10.324173,1.914,-1.909,1.914,-1.909,0.11337513,0.18805657,0.94798642,0.60374737,0.029555574,0.052013561,0.39625263,0.022457987,435.79932,277.54901,13.587008,23.91118,182.16148,10.324173,0.11337513,0.18805657,24.638672,10.29244,6.75,18.565514,7.6744666,4.995739,4.7493467,71.859375,36.962624,12.475723,2,0,0,2,23,5.6825762,0,0,5.6825762,372.77826,33.048183,13.566921,7.1775999,25.385227,20.338671,0,0,9.5567245,16.78553,0,211.71822,0,210.71301,12.82105,0,42.170757,0,14.800153,23.524246,211.71822,2.3279202,199.95609,44.619999,0.65351421,459.71048,612.94153,7.6570001,3.0407884,-200.80472,-1835.6636,39.4366,-8.7068701,8.7068701,-0.11506,125.51897,12.472548,-3.0628028,72.623596,0.16109951,4.8376818,1.4476554,11.336842,0.27676794,27.477228,75.686401,3.0316441,-201.19046,-1814.5267,62.387749,-8.7659101,8.7659101,-0.40347999,0.5162608,6724.1675,4.0971532,2.8514595,-186.89844,-1807.9252,20.61301,-8.86553,8.86553,-0.18285,707.01282,460.98361,246.02919,689.47839,17.534376,882.32263,469.66974,214.95441,412.65289,0.65201592,0.34798408,0.97519934,0.024800649,1.2479585,0.66430157,469.4613,0.92004824,0.25453892,3.3324537,2.5936747,1.6812845,435.375
mol1778,O=C(O)Cc1ccccc1,150,6,0.5,1,3,2.4245358,6.2958374,126,9,6,18,25.058651,1.3921472,8,3,0.16666667,6,18,1,3,0.16666667,11,0,5.4493198,4.5938582,3.0455213,2.6177905,0,136.14999,10,0,0,8,0,0,0,0,2,0,0,10,7.3973413,5.3973413,4.7876935,3.6329932,0,0.72192812,4.321928,44,2.1712205,0.93460506,-0.93460506,0.28241095,0.35418376,8.5307722,30.028244,0,0,10.324173,14.708499,0,2.2085397,61.274521,0,0,0,13.566921,7.7675405,0.68757242,0.57151115,0.14375429,0.31242761,0.42848882,0.16867331,102.04208,84.81752,21.334461,46.367134,63.591686,25.032671,0.93400002,-0.93400002,0.93400002,-0.93400002,0.28265524,0.35438973,0.68757242,0.57151115,0.14375429,0.31242761,0.42848882,0.16867331,102.04208,84.81752,21.334461,46.367134,63.591686,25.032671,0.28265524,0.35438973,8.1000004,4,3.1111112,5.5951948,2.6337521,1.9686631,1.4736356,21.018345,9.7036562,3.9250708,2,0,0,2,7,0,0,0,0,97.059509,14.708499,27.133842,1.31367,0,7.7454643,23.862217,25.385227,3.185575,18.868406,0,88.215919,0,0,3.7781799,23.862217,0,25.385227,3.185575,0,107.08433,7.7454643,0,37.299999,0.72640705,148.40921,187.42935,1.671,4.1595578,-76.987015,-339.12878,-67.968079,-9.7014198,9.7014198,0.19485,16.164282,0.93523037,-0.37771374,16.255575,0.00635583,-4.7072082,0.15646915,1.6001101,0.1052559,-2.7894595,16.633289,3.9765086,-77.206558,-337.34631,-67.218857,-9.5380497,9.5380497,-0.01434,0.66957998,766.32251,2.3724494,4.0300603,-71.924332,-331.15173,-68.843689,-9.75,9.75,0.097329997,318.51837,177.56049,140.95789,219.2477,99.270676,165.84149,131.65468,36.602589,34.186817,0.55745757,0.44254243,0.68833613,0.3116639,0.52066535,0.41333464,162.84508,0.99606764,0.084996037,2.2517118,1.2008674,0.65646583,136.6875
mol1052,O=C(Nc1ccc(C)cc1)C(CC)c1ccc(C)cc1,118,12,0.5,1,6,3.273788,8.3338938,874,28,12,41,52.362316,1.2771297,21,8,0.19047619,12,42,1,8,0.19047619,29,0,12.311507,11.403259,7.0395641,6.3354397,0,267.37198,20,0,0,18,0,0,0,1,1,0,0,21,14.53517,12.828063,9.5965557,8.2027082,0,0.48464775,5.3923173,98,1.8127055,1.3403177,-1.3403177,0.17357597,0.24295759,57.884182,34.123089,0,8.6190128,12.949531,0,0,72.915016,96.694183,0,0,0,13.566921,0.13689101,0.9102245,0.61744666,0.04615806,0.089775503,0.38255337,0.043617442,270.23547,183.313,13.703812,26.653343,113.57581,12.949531,1.342,-1.342,1.342,-1.342,0.17362146,0.24292101,0.9102245,0.61744666,0.04615806,0.089775503,0.38255337,0.043617442,270.23547,183.313,13.703812,26.653343,113.57581,12.949531,0.17362146,0.24292101,16.371881,7.8520408,4.7647057,12.084268,5.695106,3.4117336,3.4410594,47.584652,24.575348,8.4061384,1,0,0,1,16,13.566921,0,0,5.6825762,239.33595,19.649082,0,4.43574,0,23.269535,23.862217,0,9.5567245,0,4.4107962,141.14548,18.868406,102.73479,8.4019699,23.862217,0,0,13.967521,20.767498,160.01389,5.2587838,99.978043,29.1,0.65550852,296.88882,407.88483,4.355,3.182765,-135.35457,-940.7428,-12.13262,-8.5197201,8.5197201,0.1239,51.631775,4.7743559,-1.3515203,41.513653,0.029782567,-1.3406606,0.40289399,4.7928467,0.23525825,0.11824498,42.865173,2.9563196,-135.63817,-932.77258,-2.38746,-8.60427,8.60427,-0.185,0.49118549,3791.0806,3.7655077,3.0780261,-126.30573,-924.06158,-16.9834,-8.5163603,8.5163603,-0.00266,561.93939,347.32294,214.61644,544.61676,17.322638,466.10736,288.01526,132.70648,178.0921,0.61807901,0.38192099,0.96917349,0.030826526,0.82946205,0.51253796,329.60922,0.91850817,0.10212678,3.5642843,2.1773562,1.1390485,291.09375
mol1411,O=C(OCC)C1=C(NC(C)=C(C(=O)OCC)C1c1ccc2OCOc2c1)C,135,10,0.5,1,5,3.1365473,9.2768183,1655,46,6,50,76.202545,1.524051,23,11,0.21153846,6,52,4,11,0.21153846,42,0,15.880211,12.930721,8.8977184,6.0182729,0,373.405,27,0,0,20,0,0,0,1,6,0,0,29,19.551678,14.016144,12.972764,7.3685741,0,0.40063059,5.8579812,140,1.8830898,2.318995,-2.318995,0.1258693,0.13585693,73.266197,68.291061,25.536053,21.201273,0,29.416998,0,101.70906,12.254904,0,0,0,27.270733,10.015024,0.81921476,0.40993384,0.10105601,0.18078524,0.59006619,0.079729222,302.25854,151.24973,37.285759,66.702759,217.71158,29.416998,2.319,-2.3210001,2.319,-2.3210001,0.12591635,0.13571736,0.81921476,0.40993384,0.10105601,0.18078524,0.59006619,0.079729222,302.25854,151.24973,37.285759,66.702759,217.71158,29.416998,0.12591635,0.13571736,21.702734,9.6668653,4.6094184,17.33452,7.650209,3.6228628,4.9115815,56.448238,35.383762,9.9276857,2,0,0,1,14,27.133842,0,0,5.6825762,246.31885,69.748161,0,2.7763,40.010525,15.490929,69.724205,64.836632,3.185575,11.884645,4.4107962,52.929554,0,143.79091,9.7107697,69.724205,21.999775,18.01075,29.967873,0,52.929554,80.32756,133.30406,83.089996,0.75807005,368.9613,492.57318,2.9449999,4.2586555,-217.08701,-1698.8638,-187.96689,-8.6532202,8.6532202,-0.23789001,60.476021,15.40559,-2.1025712,41.365917,0.1147549,-1.6658291,0.17700212,5.3530912,0.71033847,-1.9403336,43.468487,3.9049239,-217.79955,-1683.9862,-193.41844,-8.7570295,8.7570295,-0.34983,0.26676637,4943.9136,3.6386929,3.4317577,-201.54942,-1671.9727,-192.13689,-8.6898699,8.6898699,-0.289,625.66248,449.33139,176.33109,545.5036,80.158836,1041.9995,409.26443,273.00031,632.73505,0.71816897,0.281831,0.87188166,0.12811834,1.6654339,0.65412974,399.29852,1.0376414,0.30729201,3.0017724,2.4125216,1.6640003,359.85938
mol4027,Clc1ccc(Cl)c(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)c1,284,13,0.46153846,0.85714287,7,3.4755468,9.4384832,2185,52,12,42,79.296463,1.8880111,13,5,0.11111111,12,45,5,6,0.13333334,28,0,16.414589,10.541451,9.1199875,5.0653839,0,430.25098,29,0,0,19,2,0,0,5,3,0,0,32,20.706377,12.3006,13.879918,7.1161566,0,0.38828552,6,158,1.4603353,2.4552455,-2.4552455,0.11957154,0.14595006,42.763134,58.443611,6.6995511,23.937576,10.324173,25.899061,0,49.019615,95.928604,0,22.717434,3.8753545,27.133842,7.7675405,0.79973811,0.55123407,0.10354006,0.20026186,0.44876593,0.096721806,299.50952,206.4424,38.776737,74.999969,168.06711,36.223236,2.4549999,-2.4530001,2.4549999,-2.4530001,0.1197556,0.14594375,0.79973811,0.55123407,0.10354006,0.20026186,0.44876593,0.096721806,299.50952,206.4424,38.776737,74.999969,168.06711,36.223236,0.1197556,0.14594375,22.203125,9.2403803,4.3452711,17.265005,7.1164594,3.3228204,4.2367487,54.37431,20.267691,10.734033,5,0,0,3,14,45.975922,0,0,18.842079,217.17938,61.155785,13.566921,3.2454,21.012543,33.919292,47.724434,25.385227,3.185575,69.408775,0,135.74693,0,83.810783,11.31782,47.724434,33.326015,46.39777,6.37115,35.646366,123.50229,16.031063,111.19447,106.39,0.87502253,374.50949,491.70276,3.631,8.555851,-232.01118,-1775.6992,69.227058,-8.9345398,8.9345398,-1.22577,114.89183,34.300251,2.7927287,52.580711,0.15000868,-9.2674189,0.52542037,5.3760185,1.5559411,21.959425,49.787983,6.6629076,-230.7366,-1759.2642,22.459709,-9.0440302,9.0440302,-1.01917,1.1988536,5580.0342,3.601285,7.9511909,-206.99606,-1732.7572,30.414949,-8.8027802,8.8027802,-1.27513,572.08411,277.82639,294.25775,456.47012,115.61399,682.06372,721.81421,16.431368,39.750492,0.48563904,0.51436096,0.79790735,0.20209263,1.1922438,1.2617275,386.97888,1.2126685,0.25046247,2.6567795,2.3259563,1.329618,354.79688
mol1421,O=C(OC1CCC2(C)C(CCC3C=4CCC(C)(C#Cc5ccccc5)C=4CCC32)C1)C,135.5,17,0.47058824,0.8888889,9,3.7461548,9.584878,2795,57,6,67,77.42923,1.1556602,36,7,0.098591551,6,71,2,8,0.11267605,62,1,19.37661,18.560114,12.367696,11.723745,1,416.60498,31,0,0,29,0,0,0,0,2,0,0,35,21.639618,19.93251,14.888614,13.494767,0,0.37643659,6.129283,176,1.2319902,1.6515718,-1.6515718,0.15699945,0.18895634,148.9178,30.497244,0,0,0,14.708499,0,121.56931,91.546455,0,0,0,13.566921,2.503756,0.92728925,0.54141515,0.037964322,0.07271073,0.45858485,0.034746405,392.53079,229.18645,16.070677,30.779177,194.12354,14.708499,1.653,-1.651,1.653,-1.651,0.15668482,0.18897638,0.92728925,0.54141515,0.037964322,0.07271073,0.45858485,0.034746405,392.53079,229.18645,16.070677,30.779177,194.12354,14.708499,0.15668482,0.18897638,22.775511,8.9818439,4.2951059,18.995825,7.443574,3.5429003,4.5611877,76.648544,42.22945,12.536973,1,0,0,0,28,13.566921,0,0,0,362.87103,17.212255,0,6.6929078,0,7.7454643,41.330753,34.061146,16.417963,6.37115,0,88.215919,169.81564,99.978043,12.4137,34.862103,0,13.232388,50.086521,0,258.03159,7.7454643,99.978043,26.299999,0.66202193,423.30997,629.29181,7.4679999,1.7101798,-210.29874,-1909.5426,-48.107422,-9.05972,9.05972,0.04727,77.104805,17.166504,-3.5659378,51.742046,0.030672779,-4.4079423,0.29229894,9.0244036,0.48721212,-1.1511158,55.307983,1.7869608,-210.78613,-1887.5748,-13.22629,-9.0000896,9.0000896,-0.10611,0.17949963,11334.496,5.2160153,1.7208283,-198.53044,-1884.47,-42.40823,-9.2223101,9.2223101,-0.052620001,740.06018,537.33154,202.72859,697.54266,42.517513,888.20911,334.70493,334.60297,553.50415,0.72606468,0.27393529,0.94254857,0.057451431,1.2001849,0.45226717,472.9212,0.92549968,0.081349745,4.7449636,1.8525453,1.3533527,450.14062
mol2461,O=C1CCC2(C)C(CCC3C4CCC(O)(CCc5ccccc5)C4(C)CCC32)C1,176.5,15,0.46666667,0.875,8,3.5376384,9.4097576,2168,59,6,67,76.624771,1.1436533,38,6,0.084507041,6,71,1,6,0.084507041,64,0,18.329788,17.474327,12.137221,11.709491,0,394.599,29,0,0,27,0,0,0,0,2,0,0,33,20.277811,18.277811,13.856739,12.779388,0,0.39679351,6.044394,170,1.3126924,1.6475394,-1.6475394,0.12757374,0.23551172,153.89497,21.326929,8.458519,0,10.324173,0,0,80.520355,98.769875,0,0,0,13.566921,7.7675405,0.91977626,0.50838774,0.054062031,0.080223732,0.49161226,0.026161699,362.97067,200.62469,21.334461,31.658634,194.00461,10.324173,1.649,-1.647,1.649,-1.647,0.12734991,0.23557985,0.91977626,0.50838774,0.054062031,0.080223732,0.49161226,0.026161699,362.97067,200.62469,21.334461,31.658634,194.00461,10.324173,0.12734991,0.23557985,20.877869,7.5488167,3.2770083,18.579655,6.6886482,2.8943026,4.2852683,74.462135,42.499866,11.743065,2,0,0,1,26,13.566921,0,0,0,322.7955,8.458519,13.566921,5.96207,25.385227,5.6876111,23.862217,0,20.82876,18.868406,0,88.215919,188.68405,66.652031,11.64468,23.862217,25.385227,17.643185,3.185575,0,295.76837,5.6876111,66.652031,37.299999,0.66207951,394.6293,595.99939,6.0380001,2.4549625,-200.49133,-1871.8226,-116.73839,-9.3810501,9.3810501,0.45052999,109.825,19.369225,-1.8860987,59.350246,0.2636371,-2.2296805,0.32077453,12.031169,1.3637598,18.489948,61.236343,2.4832411,-200.98868,-1840.0867,-49.09824,-9.36588,9.36588,0.16558,0.39361557,9288.0391,4.8515892,2.4327533,-189.68864,-1844.6101,-105.08553,-9.52213,9.52213,0.30252001,654.60394,465.93951,188.66443,593.72528,60.878685,768.33423,310.73032,277.27509,457.60391,0.71178842,0.28821158,0.90699923,0.093000792,1.1737391,0.47468448,438.17157,0.93161929,0.064503722,4.425312,1.637663,1.1239222,423.5625
mol3369,O=C1OC(OC2OC(=O)c3ccccc32)c2ccccc21,221.5,10,0.5,1,5,3.0879896,8.494812,894,34,12,31,44.751163,1.443586,10,2,0.05882353,12,34,2,2,0.05882353,20,0,10.814744,8.7735023,6.4913564,4.7320509,0,282.25101,21,0,0,16,0,0,0,0,5,0,0,24,14.396976,10.275657,10.237184,6.6329932,0,0.49641782,5.5849624,118,1.4400545,1.8321489,-1.8321489,0.1619541,0.17095314,4.4170794,47.070938,0,22.309816,0,29.416998,0,24.509808,73.529427,0,0,0,32.141354,2.503756,0.72843438,0.56246209,0.14686406,0.27156565,0.43753791,0.12470157,171.83707,132.68434,34.645111,64.062111,103.21484,29.416998,1.834,-1.831,1.834,-1.831,0.16194111,0.17094484,0.72843438,0.56246209,0.14686406,0.27156565,0.43753791,0.12470157,171.83707,132.68434,34.645111,64.062111,103.21484,29.416998,0.16194111,0.17094484,14.583333,5.8938775,2.592,10.409937,4.1299324,1.7904624,2.0472541,38.837929,18.596069,7.3261542,3,0,0,0,14,29.637598,0,0,0,164.71912,34.424511,0,2.9324,0,15.490929,32.999664,0,60.466732,0,0,141.14548,17.053005,0,7.0503998,80.724098,0,0,29.795305,0,141.14548,15.490929,0,61.830002,0.81080937,235.89917,348.1102,3.3540001,9.3603764,-164.20116,-1012.6282,-115.08865,-10.32888,10.32888,-0.81775999,53.100666,20.708647,-0.53414077,28.679064,0.0077648945,-6.1142392,-0.2826322,2.6715829,0.25143754,1.3162409,29.213205,8.9791126,-164.62376,-1008.7313,-134.5769,-10.12245,10.12245,-0.85394001,1.3638871,3470.71,3.5066419,8.6781702,-152.49931,-995.26538,-127.54618,-10.34106,10.34106,-0.82257003,486.52103,254.8219,231.69911,351.62317,134.89786,467.34338,424.24106,23.122801,43.102314,0.52376342,0.47623658,0.72272962,0.27727035,0.96058208,0.87198919,272.91348,1.1301341,0.057259534,3.4185295,1.6626331,0.81801873,249.75
mol939,ClCC(=O)c1ccccc1NC(=O)C,112.5,7,0.42857143,0.75,4,2.6373539,7.328506,304,18,6,24,41.600536,1.7333558,10,5,0.20833333,6,24,2,5,0.20833333,16,0,8.466898,6.0165076,4.6409359,2.9309037,1,211.64799,14,0,0,10,1,0,0,1,2,0,0,14,10.552042,6.8449349,6.6470656,3.9687619,0,0.59167278,4.8073549,64,2.5224826,1.2142718,-1.2142718,0.18294886,0.26826492,33.752377,43.304386,0,17.077532,12.949531,0,0,24.509808,24.509808,29.581947,0,0,27.133842,0.13689101,0.81113356,0.49715546,0.12805799,0.18886644,0.50284457,0.060808446,172.73586,105.87229,27.270733,40.220264,107.08382,12.949531,1.215,-1.215,1.215,-1.215,0.18271606,0.26831275,0.81113356,0.49715546,0.12805799,0.18886644,0.50284457,0.060808446,172.73586,105.87229,27.270733,40.220264,107.08382,12.949531,0.18271606,0.26831275,12.071428,5.7777777,3.5918367,9.728652,4.5722561,2.8028584,3.1772778,29.15193,13.92807,5.6261816,2,0,0,1,8,27.133842,0,0,5.6825762,142.55261,28.107601,0,2.0664999,0,28.957146,23.862217,19.183437,27.047791,0,0,70.572739,0,75.231407,5.5796199,47.724434,0,0,3.185575,20.767498,70.572739,30.129831,72.474655,46.169998,0.81033015,212.95612,261.18735,1.476,1.7280905,-114.45574,-583.75262,-56.976662,-9.10495,9.10495,-0.68326002,40.499054,6.0972557,-3.6290483,29.303902,0.00062118872,-2.3053894,1.3855658,2.7545888,2.3913488,0.9571206,32.932949,3.2615731,-113.87292,-583.78369,-56.86137,-9.3256302,9.3256302,-0.54536998,0.62541074,1883.2184,2.9829314,2.135869,-104.29787,-569.6261,-60.57571,-8.8915396,8.8915396,-0.78846002,401.06006,223.01509,178.04498,344.22577,56.834297,270.96335,216.32465,44.970112,54.638683,0.55606407,0.44393593,0.85828984,0.14171019,0.67561781,0.53938216,220.22264,1.060643,0.022445317,2.4595945,1.933688,0.36849058,199.54688
mol3646,Clc1ccc(NN=C2C(=O)NN=C2C=2C(=O)N(C)c3ccccc3C=2O)cc1,240,14,0.5,1,7,3.4946849,9.3273373,2018,49,12,42,76.099213,1.811886,14,5,0.11111111,12,45,5,6,0.13333334,28,0,15.358047,10.618802,8.6363735,5.1487174,0,395.806,28,0,0,19,1,0,0,5,3,0,0,31,19.836134,12.430357,13.469234,7.2828231,0,0.39893496,5.9541965,152,1.4370837,2.4355352,-2.4355352,0.12053921,0.14713122,49.462685,51.489697,6.6995511,23.937576,10.324173,25.899061,0,61.274521,66.346657,0,22.717434,3.8753545,27.133842,7.7675405,0.78987372,0.5298416,0.10864019,0.21012628,0.4701584,0.10148609,281.92813,189.11534,38.776737,74.999969,167.81274,36.223236,2.4349999,-2.4349999,2.4349999,-2.4349999,0.12073922,0.14702259,0.78987372,0.5298416,0.10864019,0.21012628,0.4701584,0.10148609,281.92813,189.11534,38.776737,74.999969,167.81274,36.223236,0.12073922,0.14702259,21.240376,9.0133333,4.2579994,15.481152,6.4864955,3.0366719,3.5863721,52.861103,20.940899,10.265556,5,0,0,3,13,45.975922,0,0,18.842079,198.88618,61.155785,13.566921,2.5657001,21.012543,33.919292,47.724434,25.385227,3.185575,69.408775,0,149.88951,0,44.66214,10.78282,47.724434,33.326015,46.39777,6.37115,32.14576,141.14548,16.031063,72.04583,106.39,0.83196765,356.9281,475.74683,3.0039999,5.7094822,-216.42105,-1560.0179,62.699409,-8.5687399,8.5687399,-0.97706997,103.88818,29.028751,1.1093106,54.902493,0.039315358,-7.2599087,0.57918537,4.8229041,0.96320802,14.515524,53.793182,5.4231248,-215.9857,-1550.3596,21.37295,-8.8774405,8.8774405,-1.06592,0.77890944,7331.4839,4.3038263,5.3365412,-193.94261,-1519.3624,27.34483,-8.5848799,8.5848799,-1.05796,622.30304,324.33453,297.96848,507.14438,115.15863,789.75458,725.55322,26.366055,64.20134,0.52118427,0.47881573,0.81494766,0.18505235,1.2690836,1.1659163,373.61469,1.1816206,0.15313528,3.5662208,2.2146993,1.3955514,334.96875
mol3844,O=C(O)C1NC(C)(CO)C2Nc3ccccc3C2C1,260,8,0.5,1,4,2.7570767,8.2411976,616,34,6,37,57.633266,1.5576559,18,5,0.12820514,6,39,1,5,0.12820514,32,0,10.758341,8.4556656,6.5180678,4.6967587,0,262.30899,19,0,0,14,0,0,0,2,3,0,0,21,13.620955,9.2067423,9.0486603,5.6085548,0,0.51875818,5.3923173,106,1.8585738,1.875319,-1.875319,0.14759222,0.20964192,39.703213,47.954956,17.238026,0,20.648346,14.708499,0,41.912434,36.764713,0,0,0,13.840703,15.535081,0.73930299,0.43516043,0.11830478,0.26069704,0.5648396,0.14239225,183.57335,108.05293,29.375784,64.732628,140.25304,35.356846,1.875,-1.874,1.875,-1.874,0.14773333,0.20971185,0.73930299,0.43516043,0.11830478,0.26069704,0.5648396,0.14239225,183.57335,108.05293,29.375784,64.732628,140.25304,35.356846,0.14773333,0.20971185,13.959184,5.0800781,2.2755556,11.633225,4.1878057,1.8600001,2.5640888,41.248276,21.955727,7.0280933,4,0,0,5,12,0,0,0,5.6825762,148.32558,21.408051,46.383339,0.76179999,43.395977,25.756214,31.826153,46.311485,3.185575,0,4.4107962,70.572739,18.868406,36.082764,7.1261001,23.862217,25.385227,43.395977,15.560308,20.767498,89.441139,28.671722,33.326015,81.589996,0.75526178,248.30597,347.30872,0.59600002,2.9173148,-148.11237,-1004.5032,-90.596489,-8.2775497,8.2775497,0.47455001,71.646957,29.392895,1.7258803,34.789951,0.21379766,-4.7047882,0.97812206,5.7321653,1.8284587,0.5400247,33.064072,3.0147586,-148.53554,-993.25128,-76.069931,-8.3879299,8.3879299,0.22815,0.4347679,2544.8472,3.1147578,2.6604483,-136.24998,-983.56927,-98.079002,-8.20996,8.20996,0.33247,453.8988,285.95352,167.94528,324.10217,129.79663,536.16284,314.72946,118.00823,221.43338,0.62999398,0.37000602,0.71404064,0.28595939,1.1812388,0.69339126,276.22348,1.020968,0.16062735,2.542239,1.8547069,1.0188873,256.92188
mol2120,O=C1CCC2C3CCC4CC(C#N)CCC4(C)C3CCC12C,163.5,11,0.45454547,0.83333331,6,3.0625429,8.6328869,936,46,0,51,61.973682,1.2151703,29,3,0.055555556,0,54,1,3,0.055555556,52,1,14.106174,13.250712,9.4174967,8.9897652,0,299.45801,22,0,0,20,0,0,0,1,1,0,0,25,15.53517,13.53517,10.487165,9.2027082,0,0.47938794,5.643856,130,1.5904911,1.1035433,-1.1035433,0.12638482,0.2689701,132.39751,20.299505,8.458519,0,0,0,0,69.610504,37.495354,0,17.742489,0,13.566921,0,0.95471215,0.46204525,0.045287862,0.045287862,0.53795475,0,286.00388,138.41527,13.566921,13.566921,161.15553,0,1.104,-1.102,1.104,-1.102,0.1259058,0.26950997,0.95471215,0.46204525,0.045287862,0.045287862,0.53795475,0,286.00388,138.41527,13.566921,13.566921,161.15553,0,0.1259058,0.26950997,15.5232,5.25,2.1111112,13.881221,4.6683989,1.869617,2.9455943,56.438995,33.321003,8.8454008,2,0,0,0,19,31.30941,0,0,0,232.43556,8.458519,0,4.7379842,0,5.6876111,23.862217,47.661102,22.05398,0,0,0,169.81564,66.652031,8.5837002,23.862217,31.059357,22.05398,16.601746,0,169.81564,5.6876111,66.652031,40.860001,0.66683286,299.5708,449.07504,3.6289999,2.0234396,-151.29045,-1270.5443,-53.482738,-10.14382,10.14382,0.89833999,84.827095,22.603163,-0.09649644,41.548302,0.014426723,-5.1058421,0.16859892,8.5696344,0.012473733,11.922967,41.644798,1.9466305,-151.64857,-1252.968,-3.8865199,-10.50343,10.50343,0.67936999,0.3858448,3978.2319,3.6448286,2.1710064,-141.96771,-1253.9113,-45.434441,-10.39167,10.39167,0.78384,518.87408,376.25119,142.62289,487.0636,31.81049,415.38132,157.17043,233.6283,258.21088,0.72513002,0.27486995,0.93869323,0.06130676,0.80054355,0.30290669,335.27048,0.92909211,0.16010679,3.0281076,1.5176574,1.2116473,322.3125
mol1068,O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1C(=O)C(=O)C)C(=O)C(=O)C,118.5,8,0.5,1,4,2.9203296,8.6811371,967,37,6,30,54.187168,1.8062389,8,8,0.26666668,6,30,6,8,0.26666668,18,0,11.315114,7.1547008,5.6487074,3.6547005,1,308.202,22,0,0,12,0,0,0,2,8,0,0,22,17.187716,8.0330153,10.073162,4.7876935,0,0.43949699,5.4594316,108,3.0910268,2.2045732,-2.2045732,0.13085119,0.13105404,63.087669,28.841743,4.4170794,0,33.834076,13.399102,0,12.254904,0,0,0,0,122.12978,0,0.39070261,0.48346013,0.43937209,0.60929739,0.51653987,0.16992532,108.60139,134.38469,122.12978,169.36296,143.57968,47.233181,2.2030001,-2.2030001,2.2030001,-2.2030001,0.13073082,0.13118474,0.45156306,0.48346013,0.43937209,0.54843694,0.51653987,0.10906485,125.51844,134.38469,122.12978,152.44592,143.57968,30.316141,0.13073082,0.13118474,20.045454,8.203125,4.75,13.440325,5.3851471,3.0706496,3.2899148,35.070343,15.089656,6.8537431,4,0,0,0,8,54.267685,0,0,0,102.90704,115.09528,0,1.0464,0,36.921677,47.724434,101.87002,54.095581,0,0,35.286369,0,72.165527,6.9773798,109.62009,0,101.87002,6.37115,5.513495,35.286369,22.750444,66.652031,159.92,0.93974227,277.96436,327.96439,0.662,3.8769865,-200.13635,-1210.0403,-74.527061,-11.0903,11.0903,-2.45329,59.432533,9.454668,-13.048077,20.790003,0.29436749,-7.8518658,2.0976846,1.9922208,1.8323287,24.803591,33.838078,4.2048974,-200.75592,-1191.9362,-63.511219,-11.24087,11.24087,-2.42418,1.0553193,3398.0708,3.3204618,4.196981,-182.64218,-1173.5173,-116.86109,-11.2351,11.2351,-2.3601401,480.41861,234.15923,246.25938,208.26808,272.15054,515.85278,542.5094,12.100155,26.656641,0.48740664,0.51259333,0.43351376,0.56648624,1.0737568,1.1292431,282.41132,1.2839242,0.055383712,2.9234991,2.072681,0.68800879,240.04688
mol3034,O=CNC(c1ccccc1)C(O)c1ccccc1,204.5,9,0.44444445,0.80000001,5,2.928864,8.0646982,605,25,12,33,47.258289,1.4320693,15,6,0.17647059,12,34,1,6,0.17647059,21,0,9.8610153,8.5055532,5.8033023,4.7320509,0,241.28999,18,0,0,15,0,0,0,1,2,0,0,19,12.794683,10.087576,8.8256989,6.6329932,0,0.52150291,5.2479277,86,1.9413372,1.6443413,-1.6443413,0.12791464,0.23401091,0,54.330593,9.1703148,8.6190128,33.320068,0,0,4.4170794,122.54904,0,0,0,13.566921,7.9044313,0.78418165,0.58468157,0.084573686,0.21581838,0.41531843,0.13124469,199.08604,148.43747,21.471352,54.79142,105.43999,33.320068,1.645,-1.6440001,1.645,-1.6440001,0.12765957,0.23418492,0.78418165,0.58468157,0.084573686,0.21581838,0.41531843,0.13124469,199.08604,148.43747,21.471352,54.79142,105.43999,33.320068,0.12765957,0.23418492,14.409972,7.5555553,3.9958377,10.248212,5.2553568,2.7338254,2.9921117,39.105896,18.016106,7.2337346,2,0,0,2,15,13.566921,0,0,5.6825762,204.20958,0,13.566921,2.3982999,43.395977,0,43.578609,0,6.37115,0,0,176.43184,10.450618,0,7.0006499,23.862217,25.385227,18.01075,16.821768,0,176.43184,0,19.716393,49.330002,0.70322436,253.87746,343.11951,2.6440001,4.6688118,-128.97932,-813.9101,-31.63706,-9.6413498,9.6413498,-0.01053,49.606247,2.2046969,0.81654215,36.528431,0.011944287,-2.6402311,0.047715787,4.6130452,0.71227062,6.2004161,35.711887,4.2257876,-129.24594,-806.28687,-22.323509,-9.4914103,9.4914103,-0.13706,0.81557244,2569.5281,3.2633002,4.4617939,-119.56488,-797.33215,-29.45295,-9.42836,9.42836,-0.14015999,476.82639,274.02078,202.80559,381.54288,95.283493,450.76419,333.41238,71.21521,117.35182,0.57467622,0.42532375,0.80017149,0.19982849,0.94534242,0.69923228,281.31866,0.99124205,0.14780311,3.010622,1.5019935,1.1574388,243.42188
mol3096,Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl,208,6,0.33333334,0.5,4,2.2940331,7.362936,258,25,6,16,28,1.75,2,0,0,6,17,1,0,0,10,0,9.5591774,4.2071066,5.0682635,2.1035533,0,271.914,14,0,0,8,4,0,0,0,2,0,0,15,10.455666,4.7485585,6.536581,2.7415817,0,0.61744827,4.9068904,76,2.2536995,0.8894574,-0.8894574,0.33274457,0.34471443,2.2085397,43.769592,0,0,0,14.708499,0,0,118.32779,0,0,0,13.566921,2.503756,0.84222692,0.68892229,0.082377777,0.15777308,0.31107774,0.075395301,164.30592,134.39847,16.070677,30.779177,60.68663,14.708499,0.89099997,-0.889,0.89099997,-0.889,0.33221099,0.34533185,0.84222692,0.68892229,0.082377777,0.15777308,0.31107774,0.075395301,164.30592,134.39847,16.070677,30.779177,60.68663,14.708499,0.33221099,0.34533185,10.515555,3.5387523,1.4545455,12.377003,4.2191219,1.7512584,3.7300057,25.737585,6.7404141,5.4975867,1,0,0,0,11,13.566921,0,0,0,162.88232,17.212255,0,4.3421998,0,7.7454643,10.999887,0,30.233366,0,0,14.002426,0,177.52083,5.71665,34.862103,0,0,6.37115,14.002426,20.926258,7.7454643,156.59457,26.299999,1.1353583,195.0851,239.49617,4.0229998,3.6111825,-138.201,-610.28406,-62.052528,-10.15319,10.15319,-1.4837,34.385277,11.260008,-0.30801201,20.900442,0.00010271368,-2.9592586,0.59121805,2.0978372,0.020477034,-0.46433309,21.208454,2.88199,-134.99048,-602.51801,-67.823151,-10.66375,10.66375,-1.9231499,0.54357821,2153.4829,2.8141997,3.6648619,-122.82658,-593.90295,-69.398521,-9.5847902,9.5847902,-1.30779,373.81357,108.11332,265.70026,307.17999,66.633583,96.328964,236.20752,157.58693,139.87856,0.2892172,0.71078277,0.82174647,0.17825352,0.25769255,0.63188589,206.931,1.4196848,0.026500102,1.9580083,1.6653987,0.31874126,191.53125
mol1642,S=C(N[S+2]([O-])([O-])c1ccccc1)Nc1ccccc1,144.5,11,0.45454547,0.83333331,6,3.2144651,8.181181,762,25,12,31,56.454819,1.8211232,12,5,0.15625,12,32,1,5,0.15625,19,0,11.539489,7.2735028,7.4084845,3.8213673,0,292.383,19,0,0,13,0,0,0,2,2,0,2,20,13.717332,8.8031187,9.0773172,5.6329932,0,0.5023343,5.321928,94,1.7749342,1.3609911,-1.3609911,0.21998037,0.28092805,24.509808,82.657387,0,10.105608,0,4.1846013,0,8.6190128,117.90541,34.546043,0,0,0,0.13689101,0.98471159,0.57031292,0.00048428748,0.015288401,0.42968711,0.014804114,278.34326,161.20735,0.13689101,4.3214922,121.45741,4.1846013,1.362,-1.362,1.362,-1.362,0.21953011,0.28046989,0.98471159,0.57031292,0.00048428748,0.015288401,0.42968711,0.014804114,278.34326,161.20735,0.13689101,4.3214922,121.45741,4.1846013,0.21953011,0.28046989,15.39,7.1358023,4.7950053,13.368738,6.147131,4.1038575,4.3252306,40.485516,22.054483,7.9666009,3,0,0,2,11,63.401035,0,0,13.757783,162.26955,29.971785,0,2.1338999,16.404997,66.466957,6.6407428,0,0,1.5507339,0,176.43184,0,47.948776,7.9427199,48.171688,0,17.955732,0,20.767498,176.43184,0.28452146,51.832771,90.290001,0.82581812,282.66476,354.05252,2.4649999,8.6523638,-141.84203,-867.08386,24.20034,-8.7934999,8.7934999,-1.09348,43.553459,12.443374,-3.801013,35.526939,0.00535475,-11.521347,0.54954308,2.7340965,1.0275019,-7.7058482,39.32795,9.7291431,-144.81291,-861.76331,160.85095,-8.7003498,8.7003498,-1.99252,2.505475,4148.3872,3.7667222,8.9986401,-130.38196,-834.93719,27.039619,-8.6906404,8.6906404,-1.07526,510.04111,277.33624,232.70488,505.00836,5.0327573,377.73196,316.94403,44.631355,60.787907,0.54375273,0.4562473,0.99013263,0.0098673562,0.74059117,0.62140882,293.83798,1.0966076,0.055474479,4.0064306,1.4325235,0.94363546,266.625
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mol3938,O=[N+]([O-])c1ccccc1NN=C(C#N)C=1=Nc2ccccc2N=1,271,11,0.45454547,0.83333331,6,3.3493659,8.7481165,1263,34,6,32,55.35754,1.7299231,9,5,0.14705883,6,34,6,6,0.17647059,21,1,11.671367,8.1188021,6.5587034,4.1547008,0,305.27701,23,0,0,15,0,0,0,6,2,0,0,25,16.233841,9.828063,11.185872,6.0412416,0,0.45137304,5.643856,118,1.514402,1.8863709,-1.8863709,0.15391563,0.13692251,12.254904,51.550224,26.999058,15.318564,0,17.890114,0,36.764713,49.019615,0,31.038883,11.365152,33.931049,0,0.77917099,0.56658906,0.15830511,0.22082904,0.43341097,0.062523931,222.94597,162.11942,45.2962,63.186314,124.01286,17.890114,1.773,-1.772,1.773,-1.772,0.16356458,0.14559819,0.83458644,0.56658906,0.11858518,0.16541353,0.43341097,0.046828352,238.80212,162.11942,33.931049,47.330151,124.01286,13.399102,0.16356458,0.14559819,17.811199,8.3927336,4.3456788,11.285043,5.1955314,2.6429329,2.5492084,40.605137,15.054863,8.056839,4,0,0,1,11,38.528683,0,0,9.4210396,161.98605,67.428802,0,2.3973739,0,33.244087,0,102.14925,0,50.234066,0,141.14548,0,5.513495,8.6160097,7.0856161,81.293419,54.488148,16.601746,23.401724,141.14548,8.2702427,0,118.72,0.814246,286.13226,374.91986,1.734,2.6121726,-169.88129,-1090.6619,229.23776,-9.08675,9.1557198,-6.20578,157.85829,44.547535,2.1794384,39.337673,2.1687667,-6.3897605,-3.4609118,48.305195,84.232224,26.960039,37.158237,2.0927651,-170.13045,-1085.9167,197.03468,-9.4836903,9.2625599,-6.2427802,0.50628036,4129.4961,3.6779134,3.3270044,-150.39638,-1059.1859,191.4012,-9.0213299,9.4330301,-6.4026299,517.70612,256.66949,261.03659,445.4075,72.298607,455.07504,462.55685,4.3670926,7.4818192,0.49578226,0.50421774,0.86034817,0.13965183,0.87902194,0.8934738,300.11044,1.1449677,0.025620315,3.6429265,1.8825319,0.58309948,266.625
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mol3702,s1cccc1C1=Nc2[nH0]([nH0]c(N)c2N=Nc2cccc([N+](=O)[O-])c2)C(=C1)C(F)(F)F,246,13,0.46153846,0.85714287,7,3.54338,9.5344639,2461,48,16,40,83.764603,2.094115,10,6,0.13953489,16,43,4,7,0.1627907,23,0,15.554569,9.1188021,9.0831633,4.3540592,0,433.37399,30,0,0,17,0,3,0,7,2,0,1,33,21.465891,10.775657,14.236202,6.1464133,0,0.37824166,6.044394,164,1.4348501,2.5613439,-2.5613439,0.16959988,0.1106621,28.775194,47.28484,23.937576,48.841293,0,6.6995511,9.0455017,28.694408,36.764713,33.073044,45.146946,5.6825762,40.582169,0,0.8250919,0.53576577,0.1304968,0.17490813,0.46423426,0.044411335,292.51801,189.94386,46.264744,62.009796,164.58395,15.745053,2.562,-2.559,2.562,-2.559,0.1693989,0.11059008,0.8250919,0.53576577,0.1304968,0.17490813,0.46423426,0.044411335,292.51801,189.94386,46.264744,62.009796,164.58395,15.745053,0.1693989,0.11059008,23.168043,9.469388,5.1679688,16.576744,6.6909623,3.6192942,3.6971457,50.462929,22.037069,10.129152,4,0,0,1,15,33.945694,0,0,17.742489,201.18867,89.809929,0,5.388,32.897186,36.041458,0,50.935009,1.3584013,50.111546,0,142.07504,0,89.084114,10.47558,7.0856161,113.43147,58.694523,1.3584013,15.682831,172.21548,2.7567475,31.277687,126.74,0.93668669,354.5278,462.66696,4.1287599,7.0493979,-262.16653,-1748.299,72.500771,-9.0407,9.0407,-1.75929,66.934944,17.079277,0.067800276,41.620777,0.030269759,-6.9913206,0.024709942,4.2129478,0.9947139,3.9669592,41.552979,7.8232512,-263.18771,-1749.8787,33.248669,-9.2978001,9.2978001,-1.94836,1.2123114,9724.7852,4.7370567,6.6918616,-233.82169,-1691.457,21.46677,-9.0660105,9.0660105,-1.96975,640.91418,316.00546,324.90869,536.7027,104.21143,809.60596,831.44135,8.9032383,21.835371,0.49305427,0.50694573,0.83740187,0.16259812,1.2632051,1.2972741,377.51974,1.2856781,0.05751403,3.9652841,2.5072188,0.95095772,337.07812
mol664,O=C1N2C(C)=CC=CC2Cc2ccccc12,98,7,0.42857143,0.75,4,2.5904255,7.7323394,385,28,6,29,39.472763,1.3611298,13,1,0.032258064,6,31,3,1,0.032258064,22,0,9.1813707,8.3259087,5.5373635,4.6278272,0,211.26399,16,0,0,14,0,0,0,1,1,0,0,18,11.120955,9.5436058,7.7708569,6.1935067,0,0.58587331,5.1699252,88,1.8085016,1.026601,-1.026601,0.25271815,0.29710829,30.235022,37.269047,0,0,0,12.949531,0,54.167339,61.274521,0,0,0,13.566921,0,0.87340707,0.61590427,0.064770207,0.1265929,0.3840957,0.061822705,182.94592,129.00877,13.566921,26.516451,80.453598,12.949531,1.028,-1.026,1.028,-1.026,0.25194553,0.29727095,0.87340707,0.61590427,0.064770207,0.1265929,0.3840957,0.061822705,182.94592,129.00877,13.566921,26.516451,80.453598,12.949531,0.25194553,0.29727095,11.111111,4.3491125,1.8612126,7.9804444,3.0479052,1.2803974,1.5202274,35.210308,17.149691,6.3532667,1,0,0,0,12,13.566921,0,0,0,166.99304,19.649082,0,2.52707,0,8.3830976,3.9819686,0,30.233366,21.625153,0,123.50229,0,33.326015,6.3000498,23.862217,3.1243138,0,13.109866,0,142.3707,5.2587838,33.326015,20.309999,0.69542885,209.46237,303.78952,2.608,2.7974999,-108.30471,-672.77289,25.57436,-8.1823797,8.1823797,-0.41835001,47.953789,4.1245008,-0.24006119,39.974373,0.059861585,-1.4814761,1.5363816,4.6094089,0.063365333,-2.3507361,40.214436,2.7817414,-108.49052,-668.19421,22.3013,-8.3583803,8.3583803,-0.54957998,0.52552015,1652.3658,2.7966645,2.7071176,-100.35148,-657.0036,12.94378,-8.2766199,8.2766199,-0.52239001,415.20062,255.28149,159.91913,389.58392,25.616695,262.42938,164.07703,95.362366,98.352348,0.6148389,0.3851611,0.93830287,0.061697152,0.63205439,0.39517528,232.17288,0.97237653,0.038998768,2.7258847,1.7481011,0.53831059,217.26562
mol3709,O=C1C(=C)C2(O)CC(OC(=O)C)C3C11C2OC(OC1CC1C(C)(C)CCC(OC(=O)C)C31C)(C)C,246.2,10,0.5,1,5,3.0674496,10.058161,2780,84,0,73,100.05399,1.3706025,38,12,0.15584415,0,77,4,13,0.16883117,73,0,21.804586,18.499636,12.681673,10.086388,1,490.59299,35,0,0,27,0,0,0,0,8,0,0,39,25.930357,19.101931,16.014215,10.625568,0,0.34185782,6.2854023,214,1.7682217,2.9478886,-2.9478886,0.087965541,0.12929717,180.63217,40.307102,4.9049287,9.5670633,10.324173,29.416998,0,63.599297,78.544304,0,0,0,40.700764,17.782564,0.79355031,0.4216806,0.12292111,0.20644969,0.57831943,0.083528571,377.55487,200.62692,58.483326,98.224495,275.15244,39.741173,2.9489999,-2.95,2.9489999,-2.95,0.087826379,0.12915254,0.79355031,0.4216806,0.12292111,0.20644969,0.57831943,0.083528571,377.55487,200.62692,58.483326,98.224495,275.15244,39.741173,0.087826379,0.12915254,26.60092,8.0073528,3.4129987,23.994265,7.1999826,3.0618868,4.9359508,79.274132,52.079865,12.519114,6,0,0,1,24,45.708275,0,0,0,340.06982,42.88303,13.566921,3.0924001,25.385227,21.178539,141.4608,0,8.8215923,3.185575,0,0,75.473625,265.3829,12.37988,115.5862,25.385227,8.8215923,29.060171,0,75.473625,21.178539,265.3829,108.36,0.7515142,475.77936,652.80603,3.766,5.1801963,-283.46127,-2994.6001,-145.41798,-9.4801197,9.4801197,-0.01654,310.81543,151.12312,-10.193424,85.467415,0.04984922,-4.8900981,-0.37388405,34.86367,0.381421,39.687805,95.660324,5.472713,-284.36386,-2925.8032,-48.521,-9.8399696,9.8399696,-0.072389998,0.97899467,6372.8208,3.6041694,5.3716078,-265.73938,-2947.0576,-156.43433,-9.9404097,9.9404097,-0.00155,658.51685,467.85654,190.66029,544.64154,113.87531,1379.7089,562.44788,277.19623,817.26105,0.71047014,0.28952989,0.82707304,0.17292695,2.0951765,0.85411316,488.00775,1.0552515,0.4204919,2.6890984,2.4118669,1.7437551,464.90625
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mol3956,BrC1=NN=C2=Nc3ccccc3N=C21,274.5,7,0.42857143,0.75,4,2.5263374,7.3219037,274,21,0,18,30.529325,1.6960737,4,0,0,0,20,6,0,0,14,0,8.5622168,4.809401,4.8509717,2.3273504,0,248.063,14,0,1,9,0,0,0,4,0,0,0,16,9.5436058,5.7151785,6.8433366,3.3164966,0,0.64206427,5,78,1.7452892,0.971982,-0.971982,0.21661779,0.26445869,0,30.460646,6.7432194,11.190562,6.6995511,0,0,68.134659,24.509808,18.842079,0,5.6825762,5.6825762,0,0.89848191,0.6903888,0.063868664,0.10151808,0.30961123,0.037649419,159.88097,122.8517,11.365152,18.064703,55.093979,6.6995511,0.85500002,-0.85500002,0.85500002,-0.85500002,0.19883041,0.27134502,0.96806568,0.6903888,0.031934332,0.031934332,0.30961123,0,172.26311,122.8517,5.6825762,5.6825762,55.093979,0,0.19883041,0.27134502,9.2421875,3.5387523,1.546875,7.1874838,2.6937478,1.1582896,1.3829477,25.957172,9.6228275,5.3298922,4,0,0,0,6,30.207232,0,0,0,113.55838,31.332884,0,1.66049,0,10.467692,0,3.9819686,0,66.897072,0,70.572739,0,45.954094,6.0190001,0,66.897072,3.9819686,0,0,70.572739,10.467692,45.954094,49.439999,1.0195795,177.94568,243.2993,2.063,4.4804993,-103.37812,-507.00659,170.69087,-10.02594,9.4470196,-6.22473,36.212418,11.208834,3.9233699,18.035709,0.211789,-3.0922682,0.38604048,1.5167737,0.27172646,4.8532701,14.11234,4.5689573,-103.20705,-507.63879,127.99234,-9.8701296,9.4815502,-6.25595,0.54435778,2084.0864,2.8985238,4.7116632,-92.200027,-489.4325,153.57751,-10.09868,9.1815596,-6.1316099,376.10617,134.05797,242.04822,337.62537,38.480816,130.4384,235.27086,107.99025,104.83247,0.35643649,0.64356351,0.8976863,0.1023137,0.3468127,0.62554371,199.80914,1.3674446,0.018596292,2.5016234,1.3735634,0.34114194,181.40625
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mol1656,ClC(=Cc1cc(C=C(Cl)c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1,145,14,0.5,1,7,3.5296979,9.5506086,2479,47,18,44,76.804527,1.7455574,14,6,0.13043478,18,46,4,8,0.17391305,24,0,16.878111,12.082904,9.4421721,7.1307683,0,441.26999,30,0,0,22,2,0,0,2,4,0,0,32,21.672998,14.518297,14.363081,10.232313,0,0.37005648,6,152,1.6739001,1.8860334,-1.8860334,0.15095784,0.13696031,9.0394926,84.443459,0,0,0,13.399102,0,41.181789,181.71294,0,0,0,67.862099,0,0.79564071,0.73120826,0.17066263,0.20435929,0.26879176,0.033696663,316.37769,290.75681,67.862099,81.2612,106.88205,13.399102,1.886,-1.8839999,1.886,-1.8839999,0.15111347,0.13694267,0.79564071,0.73120826,0.17066263,0.20435929,0.26879176,0.033696663,316.37769,290.75681,67.862099,81.2612,106.88205,13.399102,0.15111347,0.13694267,24.638672,11.743802,6.75,18.590078,8.7686996,5.00279,5.4336939,57.823101,18.656898,11.582159,0,0,0,0,24,0,0,0,0,306.41254,81.2612,0,6.9768,0,14.171232,0,101.87002,12.7423,0,0,218.71942,35.286369,83.810783,12.00828,14.171232,0,101.87002,12.7423,12.514709,211.71822,35.286369,78.297287,91.639999,0.84140062,397.63889,524.44696,8.3959999,6.5362263,-236.05762,-1697.7548,110.24182,-9.7499399,9.7499399,-1.70407,99.355522,7.6882915,-7.612041,51.388153,0.069449879,-3.9614031,1.5768249,5.0809941,0.23362026,33.551807,59.000195,7.0137548,-234.70663,-1675.3304,123.84469,-9.7859898,9.7859898,-1.72995,1.4154203,8852.7783,4.4790673,6.5372057,-214.50603,-1665.356,86.15876,-9.8937597,9.8937597,-1.63748,669.54968,275.45914,394.09055,531.81683,137.73288,519.51593,742.46661,118.63142,222.95067,0.41140956,0.58859044,0.7942903,0.20570971,0.77591842,1.1089044,424.65826,1.1320057,0.036345832,4.4267826,2.2624402,0.84394765,389.8125
mol1920,O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)cc1,155.5,12,0.5,1,6,3.4385173,8.8726368,1445,34,18,39,60.061817,1.5400466,15,5,0.12195122,18,41,2,6,0.14634146,21,0,12.793828,10.582904,7.4287033,6.1427345,0,317.34799,24,0,0,19,0,0,0,3,2,0,0,26,16.777811,12.786246,11.737184,8.9326534,0,0.43739632,5.7004399,120,1.5025997,1.5426608,-1.5426608,0.17581537,0.16745715,35.626438,70.442986,0,8.6190128,0,6.6995511,0,24.509808,122.54904,0,13.296394,0,33.931049,0,0.87128949,0.61546445,0.10748753,0.12871051,0.38453558,0.021222986,275.04367,194.28629,33.931049,40.6306,121.38799,6.6995511,1.544,-1.545,1.544,-1.545,0.17551814,0.1669903,0.87128949,0.61546445,0.10748753,0.12871051,0.38453558,0.021222986,275.04367,194.28629,33.931049,40.6306,121.38799,6.6995511,0.17551814,0.1669903,18.781065,9.6297579,5.4970255,12.462758,6.2650895,3.5256476,3.2533455,48.345894,18.314104,9.3319349,1,0,0,1,17,9.4210396,0,0,9.4210396,229.76404,54.029701,0,4.4593,0,27.730593,0,50.935009,6.37115,16.663008,0,247.00458,0,5.513495,9.52421,7.0856161,16.663008,50.935009,6.37115,23.401724,247.00458,2.7567475,0,70.209999,0.73447281,315.67429,432.0759,5.454,8.0166683,-168.90393,-1145.98,124.40148,-8.7391596,8.7391596,-1.03253,89.806038,12.374763,-1.8146256,57.167736,0.0057557761,-3.0980217,1.6443068,4.6423965,0.25868362,13.971083,58.982361,8.0354567,-169.14195,-1139.082,128.63594,-9.0017004,9.0017004,-1.12527,1.2801133,5800.6548,4.2753396,8.2050743,-153.98239,-1120.3202,106.52433,-8.9293299,8.9293299,-1.11326,572.35974,310.78104,261.5787,486.67404,85.685692,479.84592,404.1391,49.202332,75.706818,0.54298198,0.45701799,0.85029399,0.14970601,0.83836418,0.70609283,339.9884,1.041873,0.050902192,3.5530856,2.3626027,0.8016299,304.59375
mol4093,O=C1N2c3ccccc3N(C)C2=C(C#N)c2c[nH0]ccc12,296,8,0.375,0.60000002,5,2.7667637,8.5451345,771,42,12,31,48.360806,1.5600259,10,2,0.05882353,12,34,2,2,0.05882353,19,1,11.238555,9.0414515,6.4974103,3.9880338,0,274.28299,21,0,0,16,0,0,0,4,1,0,0,24,14.560114,10.698306,10.236382,5.7079082,0,0.49641782,5.5849624,120,1.7040684,1.443572,-1.443572,0.18346967,0.1846948,55.196079,40.974331,31.490068,0,0,12.949531,0,60.003403,24.509808,0,17.742489,0,19.249496,0,0.87715697,0.46355644,0.073439069,0.12284303,0.53644353,0.049403965,229.91618,121.5052,19.249496,32.199028,140.61002,12.949531,1.4450001,-1.4450001,1.4450001,-1.4450001,0.183391,0.18477508,0.87715697,0.46355644,0.073439069,0.12284303,0.53644353,0.049403965,229.91618,121.5052,19.249496,32.199028,140.61002,12.949531,0.183391,0.18477508,14.583333,5.5709877,2.0663266,9.0625706,3.3703854,1.2244002,1.4544932,40.02993,17.83007,7.730453,3,0,0,0,12,36.991985,0,0,0,180.46606,37.539196,0,2.3839841,6.2486277,22.044313,0,47.661102,30.233366,35.225109,0,125.83021,0,5.513495,7.8424501,23.862217,47.844887,6.2486277,25.300816,8.69907,122.64464,5.2587838,32.897186,60.23,0.75935376,262.1152,361.20581,1.779,5.2563858,-144.44807,-953.96021,115.98863,-8.3754997,8.3754997,-0.91141999,87.477623,37.311741,-1.5596261,44.731956,0.00017385754,-2.1779628,-1.3755939,5.2374411,0.52499217,1.5718994,46.291584,5.107542,-144.61691,-950.09137,82.895157,-8.3690205,8.3690205,-0.9648,0.31080407,2840.8794,3.2183032,5.0938606,-129.66849,-927.4826,76.505501,-8.4243898,8.4243898,-1.1380399,462.44681,278.89822,183.54858,410.03314,52.413666,403.0079,265.22772,95.349625,137.78021,0.60309255,0.39690748,0.8866601,0.11333989,0.87146872,0.57353127,271.55054,1.0369254,0.0055821859,3.0251548,2.0348175,0.2260215,264.51562
mol3477,Clc1cc(Cl)cc(OC(=O)c2ccc(cc2)C(=O)Oc2cc(Cl)cc(Cl)c2)c1,229.5,15,0.46666667,0.875,8,3.7801678,9.2805538,2400,41,18,38,63.763401,1.6779842,10,6,0.15000001,18,40,2,6,0.15000001,20,0,16.94207,10.773502,9.2780008,5.7854691,0,456.108,28,0,0,20,4,0,0,0,4,0,0,30,20.258783,12.84457,13.295734,8.1986389,0,0.38983503,5.9068904,144,1.3983219,1.6917747,-1.6917747,0.17660134,0.16187643,22.496065,59.5709,0,0,0,29.416998,0,122.54904,118.32779,0,0,0,32.141354,0,0.83990115,0.7100563,0.083592132,0.16009885,0.28994367,0.076506719,322.94379,273.01819,32.141354,61.558353,111.48396,29.416998,1.696,-1.692,1.696,-1.692,0.17629717,0.16193853,0.83990115,0.7100563,0.083592132,0.16009885,0.28994367,0.076506719,322.94379,273.01819,32.141354,61.558353,111.48396,29.416998,0.17629717,0.16193853,22.68,10.346939,6.7600002,20.012012,9.0855007,5.9153771,6.4935412,53.795929,18.360069,11.029864,2,0,0,0,20,27.133842,0,0,0,298.90881,51.341549,0,6.8438001,21.999775,15.490929,0,0,54.095581,0,0,190.43427,0,167.08144,11.0643,47.724434,21.999775,0,16.858006,14.002426,176.43184,15.490929,156.59457,52.599998,0.92109495,384.50214,495.18021,7.6859999,1.7319009,-237.34172,-1464.6354,-83.285698,-9.8945599,9.8945599,-1.40254,85.279305,13.39611,-3.3274686,55.598911,0.058348227,-2.8611152,1.4022145,4.1289015,0.11301617,10.69482,58.926376,1.9806923,-234.30858,-1445.5157,-94.954933,-10.03028,10.03028,-1.49466,0.2557984,16929.061,6.0923185,2.0246918,-215.23924,-1433.6642,-90.091057,-9.57582,9.57582,-1.32171,689.40778,219.9314,469.47635,623.97003,65.437691,373.00363,794.354,249.54497,421.35034,0.31901497,0.68098503,0.90508127,0.094918706,0.54104936,1.1522267,401.3544,1.2571452,0.040408034,5.2077703,1.287424,1.0468529,362.8125
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mol1750,O=C(O)Cc1ccccc1O,149,6,0.5,1,3,2.4257765,6.599061,158,12,6,19,27.955736,1.4713545,8,4,0.21052632,6,19,1,4,0.21052632,12,0,5.8191833,4.5165076,3.1857948,2.534457,0,152.149,11,0,0,8,0,0,0,0,3,0,0,11,8.2675848,5.2675848,5.1983771,3.4663265,0,0.68403846,4.4594316,50,2.3308904,1.1715051,-1.1715051,0.2253743,0.30691195,8.5307722,34.221378,0,0,20.648346,14.708499,0,14.463444,36.764713,0,0,0,13.566921,15.535081,0.59316337,0.50700951,0.18367936,0.4068366,0.49299049,0.22315724,93.980301,80.330154,29.102001,64.458847,78.108994,35.356846,1.1720001,-1.1720001,1.1720001,-1.1720001,0.22525597,0.30716723,0.59316337,0.50700951,0.18367936,0.4068366,0.49299049,0.22315724,93.980301,80.330154,29.102001,64.458847,78.108994,35.356846,0.22525597,0.30716723,9.090909,4.1326532,2.8444445,6.5231295,2.8546913,1.8984298,1.6928656,21.820345,9.7036562,4.0496144,3,0,0,3,6,0,0,0,0,81.251015,23.167019,40.700764,1.0192699,25.385227,7.7454643,23.862217,25.385227,3.185575,18.868406,0,70.572739,0,5.2434282,3.9446599,23.862217,25.385227,25.385227,8.4290028,0,89.441139,7.7454643,0,57.529999,0.77646232,158.43915,195.95155,1.3609999,4.4522266,-90.88945,-412.33423,-112.16171,-9.3121796,9.3121796,0.048700001,17.874729,1.5252022,-1.9622979,16.614271,0.084029026,-5.8843122,0.23228474,1.6425221,0.62945807,-2.2235813,18.576571,4.2037759,-91.192238,-410.59381,-114.88736,-9.11728,9.11728,-0.098410003,0.72647905,844.57666,2.3560526,4.248611,-84.667397,-403.6156,-113.53362,-9.3428898,9.3428898,-0.0078299996,326.49884,185.97034,140.5285,191.47856,135.02029,217.95724,164.69942,45.441833,53.257828,0.56958956,0.43041041,0.58646011,0.41353989,0.66755897,0.50444102,170.34128,1.0545306,0.08567404,2.1748147,1.3836595,0.63657105,144.28125
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mol2718,O=C(C=Cc1ccc(OC)cc1)c1ccc(O)cc1,188,13,0.46153846,0.85714287,7,3.4003184,8.14746,830,25,12,33,44.40715,1.3456712,14,6,0.17647059,12,34,2,7,0.20588236,20,0,10.537213,9.2735023,5.8435216,4.8034182,1,254.28499,19,0,0,16,0,0,0,0,3,0,0,20,13.664926,10.957819,9.1858721,6.9158163,0,0.5023343,5.321928,92,1.6319866,1.4106648,-1.4106648,0.15405026,0.25507981,27.206198,72.367058,0,8.458519,10.324173,0,0,87.992867,36.764713,0,0,0,13.566921,10.271297,0.87202787,0.55663919,0.089297853,0.12797216,0.44336084,0.038674302,232.78935,148.59579,23.838217,34.162392,118.35595,10.324173,1.41,-1.411,1.41,-1.411,0.15390071,0.25513819,0.87202787,0.55663919,0.089297853,0.12797216,0.44336084,0.038674302,232.78935,148.59579,23.838217,34.162392,118.35595,10.324173,0.15390071,0.25513819,15.39,7.6952662,4.7950053,10.64176,5.201273,3.1835086,2.9131947,39.9011,18.178898,7.4622798,2,0,0,1,13,13.566921,0,0,0,198.16046,27.879314,13.566921,3.2969,36.385113,5.6876111,0,0,30.233366,35.383869,0,158.78867,17.643185,10.486856,7.4465299,23.862217,36.385113,0,16.858006,0,158.78867,23.330795,35.383869,46.529999,0.71424103,266.95175,356.02127,3.7130001,3.3104038,-138.79877,-822.71527,-44.684952,-8.7926102,8.7926102,-0.42668,66.714066,13.250293,-0.44939551,41.149471,0.10385056,-4.8680649,1.0093353,2.9344163,0.25207707,8.2667036,41.598866,3.1068249,-139.13553,-816.76648,-53.084572,-8.7201204,8.7201204,-0.38365,0.81831312,4243.6196,4.0851483,3.1839583,-129.69051,-808.39191,-47.387291,-8.8952904,8.8952904,-0.4628,496.03516,307.08951,188.94565,419.59216,76.442978,432.99622,266.60229,118.14386,166.39391,0.61908817,0.3809118,0.84589201,0.15410799,0.87291437,0.53746659,285.56076,1.0096308,0.053592764,4.1617308,1.2656283,0.96344525,251.85938
mol1452,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(OCCCC)cc1,137,19,0.47368422,0.89999998,10,3.9197133,10.263764,5054,85,6,53,98.079323,1.8505533,14,15,0.28301886,6,53,1,15,0.28301886,46,0,18.672613,10.930721,9.9380951,5.5284739,0,611.29199,39,0,0,19,0,17,0,1,2,0,0,39,31.096012,11.681798,17.18087,6.3787751,0,0.29181826,6.2854023,210,3.230478,4.3787994,-4.3787994,0.1051285,0.078718282,36.557255,49.002129,0,8.6190128,0,0,37.627407,57.720928,27.44899,0,202.44681,0,13.566921,2.6406472,0.87642044,0.69743639,0.037204888,0.12357955,0.30256358,0.08637467,381.79514,303.82428,16.207567,53.834976,131.8058,37.627407,4.3759999,-4.381,4.3759999,-4.381,0.10511883,0.078749143,0.87642044,0.69743639,0.037204888,0.12357955,0.30256358,0.08637467,381.79514,303.82428,16.207567,53.834976,131.8058,37.627407,0.10511883,0.078749143,37.025642,11.942608,6.3595042,31.3188,10.055344,5.3368211,8.0749044,54.948101,39.289898,9.4890575,1,0,0,1,33,13.566921,0,0,5.6825762,373.44257,30.611359,0,7.8133998,10.999887,43.797562,23.862217,20.926258,0,0,0,70.572739,37.736813,295.6481,9.6158705,23.862217,265.32181,20.528027,5.2434282,20.767498,108.30955,26.185041,33.326015,38.330002,1.1577615,435.6301,527.99475,10.3122,5.0773587,-508.28961,-3709.4741,-840.28217,-8.87152,8.87152,-1.1831,70.694359,19.496992,6.6756229,38.982025,0.0023090844,3.7117774,0.99998683,3.5447114,1.2814744,7.6683335,32.306404,5.1916237,-504.2637,-3617.4377,-785.72913,-8.8941498,8.8941498,-1.82847,0.62974155,17791.832,5.3949323,4.9757872,-464.22705,-3578.761,-886.67981,-8.9694796,8.9694796,-1.65251,705.03979,252.72575,452.31406,666.88263,38.157188,1105.9279,1981.5879,199.58829,875.65997,0.35845602,0.64154398,0.9458794,0.054120619,1.5686035,2.8106043,450.02344,1.5905471,0.037207481,6.0727839,1.2215689,1.171394,384.32812
mol2286,O=C1NC(C)=C(C(=O)OCCCC)C(N1)c1occc1,169.8,10,0.5,1,5,3.0952137,8.3632088,811,28,5,38,61.059628,1.6068323,18,8,0.20512821,5,39,3,8,0.20512821,31,0,11.563715,8.9307213,6.619348,4.239799,0,278.30798,20,0,0,14,0,0,0,2,4,0,0,21,14.53517,9.7067423,9.630229,5.0260386,0,0.48464775,5.3923173,98,2.0014267,2.1329455,-2.1329455,0.15053886,0.21818291,49.353413,56.991646,15.869866,17.238026,0,14.708499,17.440542,51.958797,27.44899,0,0,13.566921,13.566921,5.2812943,0.77220005,0.39454162,0.11436939,0.22779994,0.60545838,0.11343054,218.86073,111.82292,32.415134,64.564178,171.60199,32.14904,2.1340001,-2.1329999,2.1340001,-2.1329999,0.15042174,0.21800281,0.77220005,0.39454162,0.11436939,0.22779994,0.60545838,0.11343054,218.86073,111.82292,32.415134,64.564178,171.60199,32.14904,0.15042174,0.21800281,16.371881,7.8520408,4.25,12.73939,6.0229764,3.2259326,3.8364525,42.050274,26.745726,7.4421163,2,0,0,2,10,27.133842,0,0,11.365152,175.07591,52.314625,0,2.3462999,36.0215,12.57542,34.862103,20.926258,5.4488211,15.449669,0,55.192799,41.718781,90.514244,7.17944,68.231667,0,36.0215,15.373112,0,92.929611,33.501678,66.652031,80.57,0.75903153,283.42493,366.66196,1.495,3.5002549,-161.97008,-1077.6401,-110.83563,-9.3536501,9.3536501,-0.12245,19.888386,8.3147049,-6.9187174,11.832114,0.14715798,-5.3851819,0.17525218,1.1613384,0.720474,-1.7421812,18.750832,3.2879589,-162.52557,-1069.6134,-126.04592,-9.34622,9.34622,-0.25299999,0.78148627,2994.8303,3.2803733,3.3556147,-148.96722,-1056.8838,-128.4511,-9.18682,9.18682,-0.24342,505.68381,361.28796,144.39583,408.98654,96.697266,770.98853,307.99631,216.89214,462.99222,0.71445429,0.28554571,0.80877918,0.19122082,1.5246454,0.60906899,310.40402,1.0323834,0.094285354,2.9767754,2.0070858,0.91404629,269.57812
mol2364,Clc1ccccc1C=Nc1cc2NC(Cc2cc1C=Cc1ccccc1)c1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,173,14,0.71428573,2.5,4,3.5966055,10.014453,3519,73,30,74,126.50208,1.7094877,26,9,0.11538462,30,78,5,11,0.14102565,43,0,25.728264,19.408813,14.785254,11.207954,0,664.07397,48,0,0,35,1,0,0,5,7,0,0,52,34.208168,23.061903,23.100264,15.756718,0,0.26537687,6.7004399,248,1.1098261e-08,3.5842772,-3.5842772,0.087518178,0.097480483,44.059025,137.13196,8.6190128,0,18.782692,6.6995511,13.399102,52.091644,213.4055,0,0,0,107.61261,7.7675405,0.74693334,0.62483084,0.18928164,0.25306666,0.37516913,0.063785017,455.30713,380.87729,115.38015,154.26149,228.69133,38.881344,3.5829999,-3.582,3.5829999,-3.582,0.087636061,0.0974316,0.74693334,0.62483084,0.18928164,0.25306666,0.37516913,0.063785017,455.30713,380.87729,115.38015,154.26149,228.69133,38.881344,0.087636061,0.0974316,39.213017,19.184414,11.009365,28.003853,13.595384,7.7604837,7.9317317,92.230621,34.591381,17.863459,2,0,0,2,33,5.6825762,0,0,5.6825762,416.20593,143.74942,13.566921,9.2088699,25.385227,39.267601,17.214357,152.80502,15.927875,35.653934,0,321.07791,39.268337,58.175812,18.554871,21.256849,42.170757,152.80502,25.153271,35.295094,336.44571,35.286369,56.363003,182.08,0.80305666,609.56866,826.93292,9.8009996,0.70178199,-367.6041,-3468.0063,151.35071,-8.1985903,8.1985903,-2.4668901,148.33208,28.150585,-17.055477,82.609062,0.14902525,-3.8293533,2.771569,9.9332829,6.0776114,24.718557,99.664536,1.2633567,-367.40945,-3416.8008,169.97505,-8.5131102,8.5131102,-2.59007,0.35394302,23852.023,5.9931393,0.38119549,-334.75171,-3412.6472,91.730453,-8.3009596,8.3009596,-2.4537499,912.69238,446.37775,466.31461,701.99951,210.69287,1599.3715,1670.3389,19.936836,70.967369,0.48907802,0.51092201,0.76915234,0.23084763,1.7523665,1.8301226,658.6358,1.1267726,0.064948641,5.5157785,2.6057601,1.4056975,589.35938
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mol3726,OC1CCC2(C)C(=CCC3C4CCC(O)(C#C)C4(C)CCC32)C1,248,11,0.45454547,0.83333331,6,3.0615723,8.7692938,1034,51,0,53,62.134399,1.1723472,30,5,0.089285716,0,56,1,6,0.10714286,54,1,14.515383,13.620955,9.4168758,8.93507,0,314.46899,23,0,0,21,0,0,0,0,2,0,0,26,16.457819,14.457819,10.839101,9.7617502,0,0.46357921,5.7004399,138,1.6309555,1.5626856,-1.5626856,0.1352843,0.25051349,106.63465,13.4357,4.2653861,0,20.648346,0,0,69.610504,67.767296,25.854858,0,0,0,15.535081,0.88823718,0.55217522,0.047984533,0.11176285,0.44782478,0.063778311,287.56839,178.76775,15.535081,36.183426,144.98409,20.648346,1.564,-1.5650001,1.564,-1.5650001,0.13491048,0.24984026,0.88823718,0.55217522,0.047984533,0.11176285,0.44782478,0.063778311,287.56839,178.76775,15.535081,36.183426,144.98409,20.648346,0.13491048,0.24984026,16.467455,5.2471604,2.0828402,14.966401,4.74717,1.8778785,3.0890455,58.567791,32.796211,9.1086588,2,0,0,2,21,0,0,0,0,263.60297,0,27.133842,3.674408,50.770454,0,6.4686494,17.030573,44.72057,3.185575,0,17.643185,150.94725,66.652031,9.1492596,0,50.770454,13.232388,26.684797,0,168.59042,31.488184,66.652031,40.459999,0.66813934,323.75183,470.66379,3.346,2.2942922,-162.29893,-1379.4983,-67.461952,-9.2997704,9.2997704,1.20502,83.074318,12.74909,-0.75514716,45.341682,0.062704206,-5.2885523,0.42515489,9.6294565,0.14026386,14.866228,46.096832,2.362957,-162.74167,-1358.2052,-21.229959,-9.6459398,9.6459398,0.80321997,0.45521522,4134.7588,3.62607,2.4087012,-153.41278,-1359.8602,-58.034569,-9.4123898,9.4123898,1.07261,542.52454,382.60541,159.91911,464.28708,78.237442,598.3949,250.27341,222.68631,348.12149,0.70523155,0.29476842,0.85579002,0.14420997,1.1029822,0.46131259,352.28046,0.93175995,0.17623138,3.1834221,1.5454354,1.3363981,337.5
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mol2331,Clc1ccc(N2C(=O)C3ON=C(C(=O)c4occc4)C3C2=O)cc1,171,12,0.5,1,6,3.2842274,8.8806944,1285,40,11,33,60.326042,1.8280618,9,3,0.083333336,11,36,4,3,0.083333336,21,0,12.765715,8.6961527,7.407917,4.4760675,0,344.70999,24,0,0,16,1,0,0,2,5,0,0,27,16.84457,10.1459,11.575387,6.0412416,0,0.44886449,5.7548876,134,1.4792427,2.1731429,-2.1731429,0.12288047,0.21150196,8.7851324,55.062138,10.964937,13.363448,21.408051,12.949531,0,73.529427,29.581947,10.885262,0,5.9023595,40.700764,2.503756,0.70779508,0.57101727,0.17192073,0.29220492,0.42898273,0.12028418,202.17229,163.10352,49.106876,83.464462,122.53323,34.357582,2.174,-2.1719999,2.174,-2.1719999,0.12281509,0.21178637,0.70779508,0.57101727,0.17192073,0.29220492,0.42898273,0.12028418,202.17229,163.10352,49.106876,83.464462,122.53323,34.357582,0.12281509,0.21178637,17.415638,6.9575,3.0214031,12.911734,5.0858006,2.1861827,2.7361042,42.551136,18.944862,8.3982048,4,0,0,0,11,51.586025,0,0,0,161.67819,64.621315,0,2.0864,3.1243138,18.961926,65.411842,0,33.721832,28.907207,0,129.26614,0,41.905392,8.31215,92.312759,19.399862,7.53511,11.91747,6.2573543,125.76553,18.961926,39.148643,89.18,0.89139158,285.63675,386.70996,1.375,3.9950752,-197.51988,-1253.7507,24.78891,-9.3297396,9.3297396,-1.0173,70.390686,35.183365,-5.2596884,22.767918,0.079908714,-4.0617156,-0.54422033,3.9973419,0.58538842,8.9063778,28.027607,3.6056359,-197.19032,-1243.4689,-38.50943,-9.7365503,9.7365503,-0.91771001,0.76630586,5649.7437,4.0484376,3.7774143,-179.44936,-1223.5228,-20.01269,-9.2084999,9.2084999,-0.99975002,535.15692,226.90144,308.25546,410.61008,124.54683,493.28372,669.53088,81.354027,176.24715,0.42399049,0.57600951,0.76727045,0.23272955,0.92175531,1.2510927,309.30917,1.2361428,0.070480667,3.5263677,1.7342134,0.93618697,278.85938
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mol309,O=C(O)C(=CN(O)c1ccccc1)c1ccccc1,75,10,0.5,1,5,3.0751772,8.2094946,724,26,12,32,48.536037,1.5167512,13,6,0.18181819,12,33,2,7,0.21212122,19,0,10.100742,8.350853,5.7195787,4.6100426,1,255.27299,19,0,0,15,0,0,0,1,3,0,0,20,13.664926,10.087576,9.1815405,6.7079082,0,0.5023343,5.321928,92,1.8833477,1.5927781,-1.5927781,0.18384965,0.20558465,23.445467,49.127785,0,0,20.648346,14.708499,0,26.718348,98.03923,0,0,0,13.566921,18.933683,0.74411595,0.59300578,0.12255672,0.25588405,0.40699422,0.13332732,197.33083,157.25818,32.500603,67.857452,107.9301,35.356846,1.5930001,-1.591,1.5930001,-1.591,0.1839297,0.20553111,0.74411595,0.59300578,0.12255672,0.25588405,0.40699422,0.13332732,197.33083,157.25818,32.500603,67.857452,107.9301,35.356846,0.1839297,0.20553111,15.39,7.6952662,4.5,10.64176,5.201273,2.9876482,2.9131947,38.57431,15.829691,7.3102736,3,0,0,3,13,0,0,0,0,182.80153,21.408051,44.099365,3.0079,5.7386465,7.7454643,49.46632,25.385227,3.185575,0,0,196.83177,0,2.7567475,7.3604598,23.862217,0,56.727974,3.185575,5.9423227,193.64619,7.7454643,0,60.77,0.7373023,265.18829,346.22571,2.2279999,5.1620479,-141.57755,-867.849,-13.65528,-9.0682898,9.0682898,-0.50509,66.422417,4.4624801,-0.44714066,42.304352,0.10401756,-5.3009005,0.82318985,3.6186135,0.92714596,15.109763,42.751492,4.9344606,-141.90703,-860.30444,-19.01565,-9.1120195,9.1120195,-0.34865999,0.88008827,3117.5942,3.4946795,4.897809,-130.87959,-847.05933,-20.520109,-9.0655003,9.0655003,-0.58012003,482.26733,246.93735,235.32997,378.6619,103.60545,393.37122,374.41,11.607374,18.961208,0.51203418,0.48796582,0.78517008,0.21482992,0.81567043,0.77635366,275.22723,1.0273201,0.08675158,3.4164324,1.5382501,1.006263,248.48438
mol3116,S(Cc1c(C)c(CSC2OCC(O)C(O)C2O)c(C)c(CSC2OCC(O)C(O)C2O)c1C)C1OCC(O)C(O)C1O,209,16,0.4375,0.77777779,9,3.8438511,10.530472,6273,78,6,84,134.32094,1.5990587,42,21,0.24137931,6,87,0,21,0.24137931,81,0,26.094746,17.170843,16.901724,8.2854052,0,654.81897,42,0,0,27,0,0,0,0,12,0,3,45,30.877586,17.634945,19.827183,9.1815405,0,0.29071587,6.4918532,222,1.4607415,5.2632937,-5.2632937,0.039906491,0.073501535,96.012917,121.63083,64.787331,0,92.917557,0,0,69.49427,0,59.281853,0,0,0,77.419128,0.70709574,0.35456526,0.1331269,0.29290426,0.64543474,0.15977737,411.20718,206.19525,77.419128,170.33669,375.34863,92.917557,5.2709999,-5.2620001,5.2709999,-5.2620001,0.039840639,0.073546179,0.70709574,0.35456526,0.1331269,0.29290426,0.64543474,0.15977737,411.20718,206.19525,77.419128,170.33669,375.34863,92.917557,0.039840639,0.073546179,34.865185,15.059688,7.7037039,36.719334,15.880785,8.1309214,13.884092,93.849304,58.502693,15.721596,12,0,0,9,30,7.5112681,0,0,0,387.71796,0,122.10229,-1.25634,228.46704,0,105.71893,62.778774,19.113449,0,0,0,0,248.33736,15.84372,32.999664,228.46704,0,91.832718,0,51.700695,62.778774,196.63667,209.75999,0.84380931,581.54388,776.02722,-0.89899999,4.0934138,-367.13199,-3448.1565,-521.5611,-8.2339497,8.2339497,0.097120002,171.03072,18.895948,10.64351,90.689445,0.020935034,-7.4326282,1.1140246,15.196573,7.086482,45.113785,80.045937,5.1347613,-373.00531,-3398.6885,-486.27078,-9.0676298,9.0676298,-0.068389997,0.83393109,23207.131,5.9531946,4.9307714,-343.8295,-3379.0417,-451.05209,-8.6821499,8.6821499,-0.15869001,915.83392,647.08307,268.75085,566.87244,348.96152,3410.7749,1414.167,378.33221,1996.6078,0.70655066,0.29344934,0.61896855,0.38103142,3.7242286,1.5441304,629.52728,1.154025,0.067716025,4.697978,3.9035335,1.2225221,567.42188
mol1394,Clc1ccc(cc1)c1[nH0]c(sc1)C(C#N)=Cc1ccc(N(C)C)cc1,134,15,0.46666667,0.875,8,3.6304376,8.9618053,1695,36,17,41,64.466187,1.572346,16,7,0.1627907,17,43,1,8,0.18604651,24,1,15.473782,11.773502,8.9340401,5.25876,0,365.888,25,0,0,20,1,0,0,3,0,0,1,27,17.81119,13.819627,12.062881,7.5656462,0,0.42433795,5.7548876,128,1.4466943,1.3551117,-1.3551117,0.13271281,0.20679416,45.487228,51.561951,20.299505,19.760618,0,0,0,112.16898,92.832527,0,17.742489,0,5.6825762,0,0.9844541,0.62490875,0.015545878,0.015545878,0.37509122,0,359.8533,228.42657,5.6825762,5.6825762,137.1093,0,1.35,-1.354,1.35,-1.354,0.13333334,0.20679468,0.9844541,0.61886686,0.015545878,0.015545878,0.38113317,0,359.8533,226.21803,5.6825762,5.6825762,139.31784,0,0.13333334,0.20679468,19.753086,9.2739229,5.2584882,15.159446,7.033102,3.9524269,4.2647171,54.248688,24.151312,10.614292,2,0,0,0,19,23.425066,0,0,0,308.64737,22.074715,0,5.6199841,3.1243138,16.78553,0,47.661102,4.115149,65.794373,0,169.59,17.643185,73.183083,10.7153,0,47.844887,3.1243138,20.716896,15.385252,156.96149,17.643185,136.2207,39.919998,0.76183444,365.53586,480.27231,4.9910002,3.082679,-172.01942,-1167.4275,141.45226,-8.23631,8.23631,-0.91469002,75.671127,12.622631,-0.78637719,49.752312,0.012069991,-3.487576,0.79502243,5.239543,0.19363886,7.2495475,50.538689,3.0844769,-172.7984,-1163.854,131.5386,-8.5220098,8.5220098,-1.0641,0.25053251,9563.2227,5.1124377,1.6351125,-156.2188,-1139.3333,137.3255,-8.5798502,8.5798502,-1.32359,638.31305,329.76944,302.97733,634.02899,4.2840862,445.18872,410.23132,26.792089,34.957413,0.51662648,0.47465321,0.9932884,0.0067115757,0.69744575,0.64268047,381.98776,1.0461882,0.02498983,5.0364995,1.6914188,0.79617846,349.73438
mol538,O=C(OC)C1CC(c2ccccc21)c1ccccc1,90.5,9,0.44444445,0.80000001,5,2.9026659,8.2253933,659,30,12,35,44.038036,1.2582296,16,4,0.10810811,12,37,1,4,0.10810811,24,0,10.874456,10.05796,6.5257277,5.7092309,1,252.31299,19,0,0,17,0,0,0,0,2,0,0,21,13.242276,11.53517,9.3088617,7.6161566,0,0.51875818,5.3923173,100,1.7371083,1.2544111,-1.2544111,0.21477659,0.25355905,42.0592,51.184631,0,0,0,14.708499,0,15.326932,110.29414,0,0,0,13.566921,2.503756,0.87670779,0.56757504,0.064374357,0.12329224,0.43242496,0.058917876,218.8649,141.69174,16.070677,30.779177,107.95233,14.708499,1.255,-1.253,1.255,-1.253,0.21434262,0.25379092,0.87670779,0.56757504,0.064374357,0.12329224,0.43242496,0.058917876,218.8649,141.69174,16.070677,30.779177,107.95233,14.708499,0.21434262,0.25379092,13.959184,6.1854935,2.7412255,10.124633,4.3990541,1.9197056,2.3441477,42.192688,20.365313,7.6164737,1,0,0,0,16,13.566921,0,0,0,204.78607,17.212255,0,3.4788001,0,7.7454643,34.862103,0,9.5567245,35.383869,8.8215923,158.78867,18.868406,0,7.4101,34.862103,0,0,18.378317,0,177.65706,7.7454643,35.383869,26.299999,0.69329357,249.64407,363.93384,3.7850001,1.6845109,-131.71045,-868.21375,-37.38723,-9.3541498,9.3541498,0.28536001,54.648197,10.316395,-0.40293768,37.017117,0.075742178,-0.58577347,0.26860911,3.7442503,0.23663193,3.2260852,37.420055,1.5298166,-131.98116,-862.3631,-35.202702,-9.28897,9.28897,0.065099999,0.22031537,2701.7583,3.2723024,1.7476947,-123.4842,-853.69849,-36.05101,-9.4595299,9.4595299,0.17895,490.79187,321.51053,169.28133,459.1842,31.607662,403.49573,212.10951,152.2292,191.3862,0.65508527,0.3449147,0.93559867,0.064401358,0.82213205,0.43217814,286.60349,0.97565293,0.14769781,2.833832,2.0613012,1.0890833,258.60938
mol3742,Clc1ccccc1C1SCC(=O)N1NC(=O)CC[nH0]1c2ccccc2[nH0]c1C,250,14,0.5,1,7,3.59003,9.3129587,2179,44,15,47,83.916489,1.7854573,19,7,0.14,16,50,2,7,0.14,32,0,16.834248,11.817472,10.364877,5.6504827,1,414.91699,28,0,0,20,1,0,0,4,2,0,1,31,19.672998,13.396976,13.541714,7.5268402,0,0.39893496,5.9541965,150,1.3025886,2.2176273,-2.2176273,0.11405025,0.14757179,67.010399,62.464951,16.312584,8.6190128,12.949531,12.949531,0,55.51239,90.856468,19.760618,0,5.6825762,31.009195,0,0.83663172,0.52938348,0.095769152,0.16336827,0.47061649,0.06759911,320.53641,202.82124,36.691772,62.590836,180.30602,25.899061,2.2179999,-2.2160001,2.2179999,-2.2160001,0.11406673,0.14756317,0.83663172,0.52938348,0.095769152,0.16336827,0.47061649,0.06759911,320.53641,202.82124,36.691772,62.590836,180.30602,25.899061,0.11406673,0.14756317,21.240376,9.4276857,4.6944447,17.570686,7.7409887,3.8341825,4.8576598,58.953068,30.006933,11.239326,3,0,0,1,17,32.816418,0,0,9.4210396,274.51544,50.488728,0,3.8538201,17.888229,32.203979,47.724434,17.233564,5.513495,0,0,148.93436,21.215532,123.13378,11.13837,47.724434,21.686415,17.888229,7.8606229,7.7888803,178.45346,27.751131,104.6942,67.230003,0.80894017,383.12726,512.91431,3.7249999,4.5723848,-210.56505,-1650.3389,67.202988,-8.6949301,8.6949301,-0.44038999,58.08041,8.9214163,0.55716527,38.064449,0.10371798,-5.4017048,0.44679192,4.2494817,0.71752101,6.2945509,37.507286,3.3632274,-211.63943,-1638.1782,21.445221,-8.7002201,8.7002201,-0.47297001,0.56726003,7051.7642,4.1225724,4.816884,-190.78772,-1610.4877,26.905121,-8.6796398,8.6796398,-0.67162001,630.93823,346.83569,284.10254,579.90314,51.035069,769.28156,629.57117,62.733162,139.71036,0.54971421,0.45028582,0.91911238,0.080887586,1.2192661,0.99783337,414.0882,1.1001196,0.17136663,3.4471388,2.1117463,1.4269933,377.15625
mol3181,O=CC12C3C(OC(=O)C)CC4C(=C)C(=O)C3(C4OC(=O)C)C(OC(=O)C)CC2C(C)(C)CCC1OC(=O)C,211.5,10,0.5,1,5,3.1095302,10.308299,3504,83,0,74,105.55703,1.4264463,36,15,0.19480519,0,77,7,16,0.20779221,70,0,22.736818,18.654337,13.02872,10.013091,1,532.586,38,0,0,28,0,0,0,0,10,0,0,41,28.369514,19.541088,17.637678,10.777834,0,0.31455502,6.3575521,214,2.038219,3.2700558,-3.2700558,0.079308085,0.095326439,198.6869,45.212032,22.770269,8.458519,0,58.833996,0,37.013794,59.796623,0,0,0,67.834602,23.581945,0.7122677,0.36045775,0.17506421,0.2877323,0.63954222,0.11266808,371.93814,188.22696,91.41655,150.25055,333.96173,58.833996,3.27,-3.2709999,3.27,-3.2709999,0.079204895,0.095383674,0.7122677,0.36045775,0.17506421,0.2877323,0.63954222,0.11266808,371.93814,188.22696,91.41655,150.25055,333.96173,58.833996,0.079204895,0.095383674,30.947056,11.008265,4.8209162,26.100941,9.2397175,4.032773,6.3464561,81.30455,52.767452,13.412601,6,0,0,0,23,81.401527,0,0,0,333.81982,77.307541,0,2.4998,0,36.669468,233.19267,0,13.232388,3.185575,0,0,75.473625,232.05688,13.0012,187.17285,0,13.232388,29.060171,0,75.473625,36.669468,252.2021,139.34,0.77619976,522.18866,686.14551,1.898,3.8949666,-315.64648,-3362.0442,-236.07245,-9.9677,9.9677,-0.14176001,274.03079,137.49042,-6.561974,78.353355,0.15904285,-8.0252752,-0.12995628,35.32872,1.8249185,22.829237,84.915321,4.3938451,-316.67145,-3266.646,-153.30664,-10.39006,10.39006,-0.076200001,0.94710129,7350.7451,3.7151027,4.1040955,-295.05518,-3297.1245,-253.64256,-10.12995,10.12995,-0.13191,685.74573,465.79025,219.95544,523.9621,161.78362,1523.1342,719.47424,245.83482,803.65991,0.67924637,0.32075366,0.76407635,0.23592362,2.2211356,1.0491852,519.74377,1.0780752,0.53627235,2.5546842,2.5087421,1.870811,494.01562
mol2547,O=[N+]([O-])c1ccc(cc1)C(=O)ON(C=C1C(=O)C2(C)CCC1C2(C)C)c1ccccc1,179.8,13,0.46153846,0.85714287,7,3.549643,9.6350412,2683,55,12,55,84.286942,1.5324899,24,9,0.15517241,12,58,4,10,0.1724138,42,0,17.700735,14.765066,10.225386,8.3598776,1,420.465,31,0,0,24,0,0,0,2,5,0,0,34,22.38854,16.526733,14.647702,10.44689,0,0.36875206,6.0874629,172,1.4356802,2.0229735,-2.0229735,0.15381852,0.14421627,112.08776,46.681892,0,8.458519,0,6.6995511,14.708499,66.422241,93.007744,0,0,5.9023595,61.064888,0,0.78706461,0.54549152,0.16135386,0.21293536,0.45450848,0.051581506,326.65817,226.39723,66.967247,88.375298,188.63622,21.408051,2.0280001,-2.0220001,2.0280001,-2.0220001,0.15335305,0.14441147,0.78706461,0.54549152,0.16135386,0.21293536,0.45450848,0.051581506,326.65817,226.39723,66.967247,88.375298,188.63622,21.408051,0.15335305,0.14441147,24.134949,9.3306217,4.4135861,18.126797,6.9363031,3.2564175,4.055902,64.453033,31.984968,11.507135,2,0,0,0,21,27.133842,0,0,0,293.07196,76.399529,0,5.0823002,5.7386465,20.518692,35.080978,50.935009,31.458588,3.185575,0,176.00302,37.736813,105.49154,11.51349,66.028816,0,61.08445,6.37115,5.513495,213.73982,13.433075,99.978043,92.43,0.75488251,415.03345,556.99396,4.132,6.4244695,-234.69185,-1915.524,24.3736,-8.98944,8.98944,-1.71875,355.23489,208.09894,-0.89522445,93.80825,0.62326556,-5.6095819,1.9602814,37.425621,0.39015475,13.797043,94.607773,8.1509295,-235.13974,-1878.6219,105.19916,-6.8385401,6.8385401,-2.94805,1.5252532,8908.3789,4.6029305,7.3046498,-216.84413,-1859.4385,-12.78475,-9.2177496,9.2177496,-1.6052099,670.21686,395.8266,274.39026,538.06354,132.15331,802.73633,554.81708,121.43634,247.91924,0.59059483,0.4094052,0.80282009,0.19717991,1.1977262,0.82781726,429.4679,1.0659441,0.12589189,3.9444387,2.1500657,1.399536,394.45312
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mol1739,O=C(O)c1cccc2CCCCc21,148.5,6,0.5,1,3,2.389801,7.1217313,226,19,6,25,33.023106,1.3209243,12,2,0.07692308,6,26,1,2,0.07692308,19,0,7.4159398,6.5604777,4.6288548,4.2011237,0,176.215,13,0,0,11,0,0,0,0,2,0,0,14,9.2591486,7.2591486,6.2876935,5.1329932,0,0.64772749,4.8073549,66,2.0466697,0.98086441,-0.98086441,0.2971952,0.33387169,36.331627,12.796158,0,0,10.324173,14.708499,0,51.477238,24.509808,0,0,0,13.566921,7.7675405,0.72960925,0.567532,0.12441228,0.27039072,0.43246797,0.14597845,125.11483,97.321503,21.334461,46.367134,74.160461,25.032671,0.98199999,-0.98000002,0.98199999,-0.98000002,0.29735234,0.33367348,0.72960925,0.567532,0.12441228,0.27039072,0.43246797,0.14597845,125.11483,97.321503,21.334461,46.367134,74.160461,25.032671,0.29735234,0.33367348,9.5510206,4.0221605,1.92,7.2521281,2.9767253,1.3901842,1.6605842,28.965515,14.076484,5.1025844,2,0,0,2,10,0,0,0,0,117.28508,14.708499,27.133842,2.26354,0,7.7454643,0,25.385227,33.418941,37.736813,0,52.929554,37.736813,0,5.0043302,23.862217,0,25.385227,9.5567245,0,128.40317,7.7454643,0,37.299999,0.71393901,171.48196,246.8208,2.631,4.6980009,-96.060753,-522.47601,-80.662018,-9.7027102,9.7027102,-0.25608,36.897629,5.3846364,-0.14083566,25.529387,0.046589814,-3.125293,0.25409079,2.4510722,0.19591427,3.2318542,25.670221,4.6363044,-96.328979,-518.49475,-80.580254,-9.7399797,9.7399797,-0.44174001,0.63103294,1087.4678,2.4842012,4.4681168,-90.039619,-512.48914,-80.329781,-9.7935104,9.7935104,-0.33526,363.88437,229.03668,134.84769,275.69641,88.187958,224.91402,132.15073,94.188995,92.76329,0.62942159,0.37057841,0.75764841,0.24235161,0.618092,0.36316684,197.9994,0.97138327,0.12523982,2.1251779,1.6682943,0.75208431,181.40625
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mol819,Nc1ccccc1C=Cc1ccccc1,106,9,0.44444445,0.80000001,5,2.9578743,7.4788661,404,18,12,28,33.197254,1.1856161,13,3,0.10344828,12,29,1,4,0.13793103,16,0,8.4282036,7.850853,4.9373927,4.6487174,0,195.265,15,0,0,14,0,0,0,1,0,0,0,16,10.510225,9.5102253,7.3601732,6.7828231,0,0.59002918,5,72,1.6823547,0.95207268,-0.95207268,0.13017625,0.31697387,6.6995511,46.919247,17.238026,0,0,0,0,16.671984,122.54904,0,0,0,0,6.6511192,0.96931136,0.6730625,0.030688651,0.030688651,0.3269375,0,210.07785,145.87215,6.6511192,6.6511192,70.856827,0,0.95099998,-0.95300001,0.95099998,-0.95300001,0.13038906,0.31689402,0.96931136,0.6730625,0.030688651,0.030688651,0.3269375,0,210.07785,145.87215,6.6511192,6.6511192,70.856827,0,0.13038906,0.31689402,11.484375,5.915,3.5,7.6378307,3.8060186,2.1913934,1.9379817,34.40831,13.551691,6.3911881,0,0,0,1,13,0,0,0,17.742489,178.31052,6.6995511,0,3.4391999,32.897186,0,0,0,6.37115,0,0,158.78867,35.286369,2.7567475,6.6224399,0,0,0,6.37115,2.7567475,191.68585,35.286369,0,26.02,0.64770561,216.72896,301.47183,3.836,1.4490556,-94.419693,-545.85413,60.502449,-8.4191198,8.4191198,-0.030710001,56.583515,5.2828555,-0.17571007,33.631367,0.023828171,-0.30194378,0.16661027,3.1764736,0.23160902,14.302381,33.807076,1.4118793,-94.517479,-542.61383,63.2439,-8.6065998,8.6065998,-0.16167,0.05379435,2233.8232,3.3823006,1.2029697,-87.600487,-533.97064,61.84869,-8.5458403,8.5458403,-0.19038001,437.03226,249.15315,187.87909,426.17545,10.856793,236.94466,179.04877,61.274075,57.895885,0.57010245,0.42989755,0.97515792,0.024842087,0.54216743,0.40969235,241.49605,0.89353353,0.01091018,3.3660092,1.5762241,0.35158575,218.53125
mol511,O=C(N)NN=C(Cc1ccccc1)CC(C)C,89,9,0.44444445,0.80000001,5,3.0193481,7.8812318,574,18,6,36,52.546074,1.4596132,19,9,0.25,6,36,2,10,0.27777779,28,0,10.311128,8.378315,5.7243056,4.5342927,1,233.315,17,0,0,13,0,0,0,3,1,0,0,17,12.673362,9.2591486,8.075387,5.6041903,0,0.52255934,5.0874629,76,2.3342237,1.5233829,-1.5233829,0.21904041,0.23016635,62.32011,21.326929,0,25.857038,0,0,17.440542,10.909853,98.769875,0,9.4210396,17.442276,0,6.6511192,0.84624964,0.53007627,0.089188948,0.15375036,0.4699237,0.064561419,228.60484,143.19417,24.093395,41.533936,126.94462,17.440542,1.523,-1.523,1.523,-1.523,0.21930401,0.23046619,0.84624964,0.53007627,0.089188948,0.15375036,0.4699237,0.064561419,228.60484,143.19417,24.093395,41.533936,126.94462,17.440542,0.21930401,0.23046619,15.058824,8.1632652,7.1111112,11.552552,6.1498284,5.279922,4.1791892,39.651066,21.728933,6.9271588,2,0,0,2,11,22.987961,0,0,27.163528,173.89345,24.140093,0,2.2994699,50.785416,7.5867038,0,0,7.5963712,35.531414,0,88.215919,18.868406,90.514244,6.9755101,23.862217,16.663008,22.299025,3.185575,32.897186,125.95274,7.5867038,66.652031,67.480003,0.68490851,270.13879,340.65134,2.608,5.1420364,-124.31754,-794.33258,4.07934,-9.2299099,9.2299099,0.42456001,35.106693,8.3451271,-3.9218159,20.564278,0.0078380089,-4.4441442,0.44690502,2.7640953,0.71700984,2.9784501,24.486094,4.8529224,-124.65292,-786.37421,6.16642,-9.3085299,9.3085299,0.20845,0.70556128,2645.9607,3.367599,5.3019004,-113.31217,-775.604,1.4574701,-9.1185503,9.1185503,0.28093001,488.99597,317.28891,171.70706,421.00934,67.986633,483.23102,261.50986,145.58186,221.72118,0.64885795,0.35114208,0.86096686,0.13903311,0.98821062,0.53478938,290.53915,0.94375932,0.11363031,2.8423924,2.0283647,0.95814478,247.21875
mol147,O=C(O)CCCc1ccc(OC)cc1,59,10,0.5,1,5,3.0911796,7.2468467,364,15,6,28,38.494335,1.3747976,14,7,0.25,6,28,1,7,0.25,21,0,8.1944313,6.9307213,4.5685773,3.5284741,0,194.23,14,0,0,11,0,0,0,0,3,0,0,14,10.388906,7.6817985,6.7195454,4.4494896,0,0.59167278,4.8073549,62,2.0554647,1.2339666,-1.2339666,0.2103764,0.28194618,59.291286,38.316223,0,0,10.324173,14.708499,0,44.120975,24.509808,0,0,0,13.566921,10.271297,0.77280891,0.42987007,0.11081915,0.22719109,0.57012993,0.11637194,166.2383,92.469002,23.838217,48.870888,122.64018,25.032671,1.233,-1.232,1.233,-1.232,0.21086781,0.28246754,0.77280891,0.42987007,0.11081915,0.22719109,0.57012993,0.11637194,166.2383,92.469002,23.838217,48.870888,122.64018,25.032671,0.21086781,0.28246754,12.071428,6.4775085,4.8888888,9.3661032,4.9183984,3.651001,3.2904449,31.101103,18.178898,5.4935536,2,0,0,2,9,0,0,0,0,148.52643,25.670774,27.133842,2.1024699,10.999887,7.7454643,23.862217,25.385227,3.185575,54.252274,0,70.572739,37.736813,5.2434282,5.3567801,23.862217,10.999887,25.385227,8.4290028,0,127.17796,7.7454643,35.383869,46.529999,0.71571684,215.10918,271.37827,2.1570001,4.7609062,-111.13816,-582.21027,-119.87436,-8.9771795,8.9771795,0.32554001,29.857506,9.3869934,-1.7843056,23.526224,0.013172691,-3.4905338,0.41436943,2.400888,1.4034941,-5.8841419,25.31053,4.6424408,-111.51511,-577.09583,-113.29782,-8.9624901,8.9624901,0.01045,0.75527674,2408.0237,3.5210502,4.5758367,-104.09785,-571.53296,-117.2577,-9.0812397,9.0812397,0.21044999,422.33624,283.578,138.75822,318.15009,104.18614,349.6517,170.95013,144.81979,178.70155,0.67145079,0.32854918,0.75330997,0.24669003,0.82789886,0.40477258,232.36115,0.97956812,0.037710737,3.3747387,1.2219929,0.65534902,198.28125
mol2739,Clc1ccc(NN=C(C#N)c2sc3ccccc3[nH0]2)cc1,189,12,0.5,1,6,3.3603826,8.4638147,1019,29,15,30,52.074036,1.7358011,9,4,0.125,16,32,1,5,0.15625,14,1,12.319081,8.1188021,7.3084431,4.1487174,0,312.784,21,0,0,15,1,0,0,4,0,0,1,23,14.656489,9.828063,10.258351,6.0244045,0,0.48250595,5.523562,108,1.4516003,1.3287941,-1.3287941,0.14138098,0.19321565,11.219297,49.498253,20.299505,35.079182,0,0,0,65.459122,66.346657,0,31.038883,0,5.6825762,0,0.98003477,0.59210593,0.019965241,0.019965241,0.4078941,0,278.94089,168.52724,5.6825762,5.6825762,116.09624,0,1.3279999,-1.331,1.3279999,-1.331,0.14156626,0.19308791,0.98003477,0.59210593,0.019965241,0.019965241,0.4078941,0,278.94089,168.52724,5.6825762,5.6825762,116.09624,0,0.14156626,0.19308791,15.879017,7.5130072,4.0500002,11.956006,5.5701303,2.9671216,3.1712627,41.881138,15.178863,8.6322746,3,0,0,1,13,32.846104,0,0,9.4210396,204.81438,28.774267,0,4.315784,0,37.430504,0,47.661102,0.92957383,16.663008,0,147.53601,0,73.183083,8.7184696,0,64.507896,0,17.531321,27.035511,141.14548,2.7567475,70.426331,61.07,0.82976723,284.62347,376.95389,4.105,2.3854938,-149.03461,-887.58447,155.99557,-8.7261896,8.7261896,-1.21676,56.617077,13.095583,1.3885273,37.142826,0.00012931337,-2.7764885,-0.45233059,3.0581319,0.33462757,3.7727404,35.754299,2.365701,-149.76524,-887.47467,129.36523,-9.0230799,9.0230799,-1.35911,0.5165593,6180.8643,4.445313,2.3337669,-132.85568,-858.40094,154.65251,-8.8526602,8.8526602,-1.5018899,540.66766,255.09109,285.57654,530.99115,9.6764565,338.76099,380.10236,30.485435,41.341389,0.4718076,0.5281924,0.98210275,0.017897237,0.62656051,0.70302409,303.71536,1.0919204,1.3467045e-05,4.3493004,1.6724693,0.015960833,286.45312
mol1897,Clc1ccc(cc1)C=NC1Nc2ccccc2N1,155,11,0.45454547,0.83333331,6,3.2404358,7.9917469,682,23,12,30,46.129311,1.5376437,12,2,0.0625,12,32,1,3,0.09375,19,0,10.354609,7.7735028,6.0980873,3.9373927,0,257.724,18,0,0,14,1,0,0,3,0,0,0,20,12.372033,9.2507124,8.8096628,5.6910715,0,0.53921634,5.321928,94,1.3940873,1.2457616,-1.2457616,0.13075329,0.20600714,34.664764,42.653858,17.238026,12.127984,0,0,0,51.228157,78.601562,0,0,0,5.956358,0,0.97543472,0.56001019,0.024565268,0.024565268,0.43998978,0,236.51436,135.78607,5.956358,5.956358,106.68463,0,1.244,-1.2460001,1.244,-1.2460001,0.13102894,0.20626003,0.97543472,0.56001019,0.024565268,0.024565268,0.43998978,0,236.51436,135.78607,5.956358,5.956358,106.68463,0,0.13102894,0.20626003,13.005,5.9698215,3.3217993,10.091605,4.5576725,2.5055916,2.5552351,38.121517,16.178484,7.2916245,1,0,0,2,13,5.6825762,0,0,11.365152,198.75928,13.399102,0,3.6064,0,36.0215,20.338671,0,3.185575,16.78553,0,144.64609,0,44.66214,7.6861401,0,16.78553,0,6.3098888,45.035603,141.14548,0,56.363003,36.419998,0.76524061,242.4707,336.78818,3.4289999,2.0136406,-127.91953,-738.59833,104.06605,-8.0673399,8.0673399,-0.69353998,69.633858,26.116867,-2.054378,30.133703,0.027484586,-1.8882741,-0.045870181,2.5728331,1.3290161,10.828843,32.18808,1.7530015,-127.23566,-737.11053,78.021278,-8.1903601,8.1903601,-0.91460001,0.48586008,4754.0156,4.2948985,2.1463239,-114.72387,-718.66052,77.199074,-8.00844,8.00844,-0.81734002,499.45358,271.02472,228.42888,487.46735,11.986245,337.15472,284.62241,42.595821,52.532345,0.54264241,0.45735759,0.97600126,0.023998717,0.67504716,0.56986755,275.13666,1.0698798,0.071480103,3.9157071,1.1230124,1.0468942,240.89062
mol2267,FC(F)(F)C(C(=O)N(C)C1CCCCC1)C(F)(F)F,169,8,0.5,1,4,2.8715007,8.2340746,664,29,0,34,60.806854,1.7884369,15,6,0.17647059,0,34,1,6,0.17647059,33,0,10.313483,7.1902347,5.9495587,3.6825221,0,291.23499,19,0,0,11,0,6,0,1,1,0,0,19,14.844935,7.2675848,8.5485477,3.7271802,0,0.48546076,5.2479277,96,2.8391609,1.850971,-1.850971,0.22128753,0.1845421,81.834671,8.5307722,0,0,12.949531,0,18.091003,17.402626,26.103939,0,71.451813,0,13.566921,0,0.8215211,0.51424259,0.054282606,0.17847888,0.48575744,0.12419628,205.32382,128.5253,13.566921,44.607456,121.40598,31.040535,1.855,-1.853,1.855,-1.853,0.22102426,0.18456557,0.8215211,0.51424259,0.054282606,0.17847888,0.48575744,0.12419628,205.32382,128.5253,13.566921,44.607456,121.40598,31.040535,0.22102426,0.18456557,17.052631,6.1854935,4.5,15.293643,5.5119987,3.9900303,4.4367652,34.605896,26.554106,5.7089486,1,0,0,0,16,13.566921,0,0,0,211.39284,12.949531,0,3.5183001,0,23.90213,27.844185,0,4.4107962,32.897186,0,0,94.342026,89.760681,5.5243001,23.862217,92.884995,19.929829,3.9819686,0,94.342026,5.2587838,32.897186,20.309999,0.94971192,249.93127,306.65613,3.06352,5.7974114,-219.23029,-1258.7845,-359.98495,-10.12023,10.12023,0.13194001,30.742554,9.2734423,-8.3897982,14.723213,0.010777097,-1.4721228,0.19534245,2.9437141,0.91901594,3.5960634,23.113012,5.5934339,-217.97028,-1243.8313,-324.84082,-10.71402,10.71402,-0.22078,0.89720762,2554.1689,2.9614406,5.7064948,-201.01328,-1210.6541,-368.92319,-9.9245501,9.9245501,-0.16278,436.02493,228.72551,207.29941,407.40564,28.619301,424.28583,384.12582,21.426104,40.160019,0.52456981,0.47543019,0.93436313,0.065636843,0.973077,0.88097215,260.16675,1.2831502,0.23495463,2.448333,1.4950209,1.1867589,226.96875
mol1403,[Br-].O=C(OCC[N+](C)(C)CCC)c1ccccc1,134.5,11,1,0,0,3.2256181,7.8385773,608,20,6,40,59.46666,1.4866664,22,10,0.25641027,6,39,1,10,0.25641027,32,0,12.94285,9.7151785,6.0915966,3.8677905,0,316.23898,18,0,1,14,0,0,0,1,2,0,0,17,12.725768,10.518661,8.0496416,4.8569369,0,0.48445687,5.0874629,78,1.3457611e-07,2.2404311,-2.2404311,0.1312198,0.44634268,23.535469,132.18126,28.143618,0,0,14.708499,0,33.211121,55.51239,0,0,0,13.566921,57.921444,0.75975055,0.44654539,0.19925363,0.24024943,0.55345464,0.040995788,272.58386,160.21188,71.488365,86.196869,198.56885,14.708499,2.2420001,-2.2409999,2.2420001,-2.2409999,0.13113292,0.44622937,0.75975055,0.44654539,0.19925363,0.24024943,0.55345464,0.040995788,272.58386,160.21188,71.488365,86.196869,198.56885,14.708499,0.13113292,0.44622937,18,8.9917355,7.2589793,17.079035,8.5039864,6.8487458,8.0688829,45.063446,29.564554,8.0924511,1,1,1,0,13,13.566921,55.41769,0,0,256.92438,17.212255,0,-0.66619998,58.95583,7.7454643,10.999887,57.805416,27.047791,65.794373,0,88.215919,18.868406,33.326015,6.8857899,93.817932,0,0,3.185575,0,107.08433,65.55088,99.120392,26.299999,0.79389411,358.78073,398.33899,3.493,8.9724407,-142.8894,-925.8736,-31.7626,-7.46486,7.46486,-0.48300001,51.823223,9.8258686,2.5532632,40.728951,0.0086225234,-36.317055,1.1708027,5.362071,0.41099426,-5.2730908,38.175686,12.567547,-143.0201,-909.85138,10.99085,-7.1856298,7.1856298,-0.70339,4.5648527,6311.856,4.4675646,14.803444,-134.46228,-902.25922,-56.179642,-7.8034301,7.8034301,-1.11244,578.54785,334.93457,243.61327,441.92358,136.62427,750.92328,545.93732,91.321297,204.98596,0.57892287,0.42107713,0.76384968,0.23615032,1.297945,0.94363385,352.90652,1.0723943,0.067325592,3.7410524,1.6729852,0.97069746,294.89062
mol2682,Clc1cc2c(cc1Cl)C(=O)OC2=O,186,6,0.33333334,0.5,4,2.3612239,7.1222939,220,20,6,15,25.848471,1.7232314,2,0,0,6,16,2,0,0,8,0,7.6472321,4.1547008,4.1050906,2.1547005,0,217.00699,13,0,0,8,2,0,0,0,3,0,0,14,9.5854216,4.878315,6.0922241,2.9663265,0,0.64772749,4.8073549,70,2.1293097,0.97461712,-0.97461712,0.3098602,0.26545703,0,21.987345,0,0,0,0,29.416998,24.509808,59.163895,0,0,2.503756,27.133842,0,0.6414755,0.68792069,0.17993189,0.35852453,0.31207931,0.17859262,105.66105,113.3113,29.637598,59.054596,51.404343,29.416998,0.97399998,-0.97500002,0.97399998,-0.97500002,0.3100616,0.26564103,0.6414755,0.68792069,0.17993189,0.35852453,0.31207931,0.17859262,105.66105,113.3113,29.637598,59.054596,51.404343,29.416998,0.3100616,0.26564103,9.5510206,3.2925169,1.5306122,8.5025206,2.9004107,1.3363688,1.8969847,22.179586,6.8584142,4.6805072,2,0,0,0,8,27.133842,0,0,0,104.23746,31.920755,0,2.3566,0,15.490929,10.999887,0,54.095581,0,0,42.287582,0,78.297287,4.6887999,58.724319,0,0,6.37115,7.0012131,35.286369,15.490929,78.297287,43.369999,1.039489,164.71564,208.76314,2.7720001,4.5082302,-119.66189,-508.73163,-78.332779,-10.55716,10.55716,-1.88079,26.318054,11.961881,-2.7157321,13.075205,4.0843835e-05,-2.5669079,-0.53944653,1.8202751,0.054062538,9.9616278e-05,15.790937,3.2960825,-118.19903,-505.07523,-92.673363,-10.82074,10.82074,-2.0632,0.32521304,1639.6005,2.7487304,4.6811242,-108.08526,-495.43335,-93.277039,-10.03897,10.03897,-1.74024,347.44305,102.47781,244.96526,215.04903,132.39404,99.813385,238.84113,142.48746,139.02776,0.29494849,0.70505154,0.61894751,0.38105249,0.28727981,0.68742526,179.57732,1.3716985,6.706685e-08,1.9204867,1.565509,0.00049735361,158.20312
mol1952,OC1(C#C)CCC2C3CCC4C(C)(C)CCCC4(C)C3CCC21C,157,10,0.5,1,5,3.046854,8.9005499,1138,55,0,60,64.254211,1.0709035,36,6,0.095238097,0,63,0,7,0.11111111,62,1,16.197926,15.750712,10.380856,10.157249,0,328.53998,24,0,0,23,0,0,0,0,1,0,0,27,17.380468,16.380468,11.179235,10.679235,0,0.44886449,5.7548876,146,1.6664318,1.3744135,-1.3744135,0.15381604,0.27356231,145.02312,0,4.2653861,0,10.324173,0,0,69.610504,99.500519,25.854858,0,0,0,7.7675405,0.95007062,0.55950212,0.021436797,0.049929369,0.44049785,0.028492572,344.25439,202.73343,7.7675405,18.091713,159.61269,10.324173,1.381,-1.376,1.381,-1.376,0.15278783,0.27325583,0.95007062,0.55950212,0.021436797,0.049929369,0.44049785,0.028492572,344.25439,202.73343,7.7675405,18.091713,159.61269,10.324173,0.15278783,0.27325583,17.415638,5.2608695,2.1348457,16.448486,4.9558821,2.0073469,3.3965316,65.286545,39.355453,9.8433552,1,0,0,1,23,0,0,0,0,313.96136,0,13.566921,5.4196081,25.385227,0,0,17.030573,49.131367,0,0,0,169.81564,133.30406,9.92908,0,25.385227,17.643185,17.030573,0,169.81564,31.488184,133.30406,20.23,0.63559479,362.3461,516.90167,6.3779998,1.1966186,-163.10664,-1526.0232,-42.593399,-10.04044,10.04044,1.6875499,117.01921,24.670275,-1.2968031,53.627525,0,-1.2873592,0.70101035,12.509398,0.09460859,25.511002,54.924328,1.5629382,-163.53477,-1503.0519,26.620131,-10.59379,10.59379,1.58465,0.30504838,4421.6631,3.668586,1.225708,-154.99806,-1506.8301,-39.72287,-10.23947,10.23947,1.61822,557.83734,403.08859,154.74873,525.50671,32.33062,556.66534,212.93425,248.33987,343.73111,0.72259164,0.27740833,0.94204295,0.057957072,0.99789906,0.38171387,377.86893,0.89410043,0.15276159,3.3499224,1.5625582,1.3093081,367.45312
mol1250,O=C1OC(C=C1O)(c1ccccc1)c1ccccc1,127.2,8,0.5,1,4,2.7519023,8.2451019,628,31,12,31,41.805649,1.3485693,12,3,0.090909094,12,33,2,3,0.090909094,19,0,10.114563,8.850853,5.9846969,5.1487174,0,252.269,19,0,0,16,0,0,0,0,3,0,0,21,13.294683,10.587576,9.221981,7.3054786,0,0.51875818,5.3923173,102,1.8261735,1.5123649,-1.5123649,0.21020429,0.23470394,0,46.919247,8.458519,0,10.324173,0,14.708499,16.671984,122.54904,0,0,0,16.070677,7.7675405,0.79927319,0.6697312,0.097910419,0.20072681,0.3302688,0.10281639,194.59879,163.05923,23.838217,48.870888,80.410439,25.032671,1.5140001,-1.51,1.5140001,-1.51,0.21003963,0.23509933,0.79927319,0.6697312,0.097910419,0.20072681,0.3302688,0.10281639,194.59879,163.05923,23.838217,48.870888,80.410439,25.032671,0.21003963,0.23509933,13.959184,5.7800002,2.6122448,9.6523895,3.906734,1.7343265,1.984701,38.567516,15.992484,7.224977,2,0,0,1,14,13.566921,0,0,0,178.31052,25.670774,13.566921,3.2404001,0,7.7454643,34.862103,25.385227,6.37115,5.2434282,0,194.07503,0,0,7.0584798,34.862103,0,25.385227,11.614578,0,194.07503,7.7454643,0,46.529999,0.73735875,243.46968,342.12518,3.885,5.1161685,-137.5835,-868.06677,-28.230631,-9.6566095,9.6566095,-0.35334,50.273163,7.7450881,3.2108421,38.141006,0.013164928,-4.8898563,0.071981974,5.1138477,0.32502979,-0.81192601,34.930164,4.9750352,-137.87965,-861.4325,-38.554989,-9.4917097,9.4917097,-0.38016999,0.95509326,2324.6968,3.0356467,4.728508,-128.34608,-852.54108,-39.830719,-9.7474899,9.7474899,-0.41275999,465.69995,244.68633,221.01363,360.12131,105.57866,370.45511,333.73059,23.672699,36.724522,0.52541625,0.47458375,0.7732904,0.2267096,0.79548019,0.71662146,271.45084,1.0292099,0.30867019,2.4190881,1.9283861,1.3439993,245.10938
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mol2015,s1cccc1C(=O)C1=NOC2C(=O)N(C(=O)C12)c1ccc(C)cc1,159.5,12,0.5,1,6,3.2842274,8.8806944,1285,40,11,36,63.610882,1.766969,12,4,0.1025641,11,39,4,4,0.1025641,24,0,13.448318,9.6961527,8.220623,4.9760675,0,340.35901,24,0,0,17,0,0,0,2,4,0,1,27,16.84457,11.1459,11.575387,6.6185918,0,0.44886449,5.7548876,134,1.4792427,1.995868,-1.995868,0.13379481,0.14342016,21.326929,36.557255,6.6995511,33.124065,12.949531,12.949531,0,47.442085,51.228157,25.116228,0,5.9023595,40.700764,0,0.75339097,0.57956344,0.15851593,0.24660905,0.42043659,0.088093109,221.49426,170.38959,46.603123,72.502182,123.60686,25.899061,1.997,-1.995,1.997,-1.995,0.13370055,0.14335839,0.75339097,0.57956344,0.15851593,0.24660905,0.42043659,0.088093109,221.49426,170.38959,46.603123,72.502182,123.60686,25.899061,0.13370055,0.14335839,17.415638,6.9575,3.0214031,13.029748,5.1346059,2.2078848,2.7876091,46.229515,22.168484,8.949049,4,0,0,0,13,51.586025,0,0,0,178.86479,53.659042,0,2.18362,3.1243138,18.961926,65.411842,0,32.81699,19.399862,0,121.67512,0,67.360451,8.8119497,82.805412,19.399862,7.53511,11.012626,2.7567475,121.67512,18.961926,64.603706,76.040001,0.83645874,293.99646,406.90469,1.896,4.6640716,-183.30817,-1255.0757,10.90606,-8.9823103,8.9823103,-1.02224,306.34778,173.25528,-4.7896428,68.734062,0.45987624,-4.4168372,-3.1143229,59.263996,0.48047534,8.7855587,73.316368,4.528162,-185.24028,-1241.3844,-38.048538,-9.4157,9.4157,-1.0724,0.73606193,4759.8428,3.7396219,1.7562556,-168.2388,-1163.765,5.73491,-8.8354502,8.8354502,-1.0166301,545.68225,274.00354,271.67868,426.73141,118.95083,547.18512,541.99896,2.3248646,5.1861119,0.50213021,0.49786976,0.78201449,0.21798553,1.0027541,0.99325019,323.62045,1.1443644,0.057530086,3.7416518,1.8946629,0.89745128,297.42188
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mol100,O(C)c1ccc(N=Nc2ccccc2)cc1,53,11,0.45454547,0.83333331,6,3.1917551,7.6432638,512,19,12,28,41.480671,1.4814526,12,4,0.13793103,12,29,1,5,0.1724138,16,0,8.9988279,7.6961522,4.9916368,3.7320509,0,212.252,16,0,0,13,0,0,0,2,1,0,0,17,11.217332,9.0960121,7.8813415,5.4494896,0,0.56510133,5.0874629,76,1.6046894,1.0201256,-1.0201256,0.084621981,0.3410469,24.997658,73.042252,0,0,0,0,0,73.529427,36.764713,18.842079,0,0,0,2.503756,0.98909891,0.57314539,0.010901068,0.010901068,0.42685458,0,227.17613,131.63997,2.503756,2.503756,98.039909,0,1.02,-1.022,1.02,-1.022,0.084313728,0.34050882,0.98909891,0.57314539,0.010901068,0.010901068,0.42685458,0,227.17613,131.63997,2.503756,2.503756,98.039909,0,0.084313728,0.34050882,12.456747,6.6666665,4.0767999,8.3726683,4.3491406,2.6002417,2.2758694,33.883514,16.354485,6.4752598,2,0,0,0,10,18.842079,0,0,0,177.93488,24.361378,0,4.1106,10.999887,0,0,0,0,68.709885,0,158.78867,0,10.756924,6.3611999,0,44.325901,0,5.2434282,5.513495,158.78867,0,35.383869,33.950001,0.70066845,229.67989,302.92786,3.868,1.3831829,-111.06757,-616.87073,65.068619,-8.8305597,8.8305597,-0.18752,48.754704,6.6754231,-1.2834924,32.526756,0.021170922,-1.320012,0.19789292,2.8573058,0.059731785,6.4761539,33.810249,1.150934,-111.28464,-617.16156,44.338291,-8.8086205,8.8086205,-0.23113,0.34574965,2901.4463,3.6972718,1.1952945,-101.50766,-603.83917,56.26741,-9.0001602,9.0001602,-0.18989,454.3157,278.11664,176.19908,444.36945,9.9462652,283.67896,180.07547,101.91754,103.60349,0.61216599,0.38783401,0.97810715,0.021892847,0.62440932,0.39636636,249.92001,1.0002303,0.019065909,3.9701643,1.3015175,0.54819775,212.20312
mol3229,FC(F)(F)C1=NC2=NC(C)=CC(=O)N2N1,214.5,7,0.42857143,0.75,4,2.6257648,7.5259624,340,22,0,20,42.42255,2.1211274,5,2,0.095238097,0,21,4,2,0.095238097,17,0,7.461133,4.0773501,3.9136686,1.3273503,1,218.138,15,0,0,7,0,3,0,4,1,0,0,16,11.215178,4.5165076,6.8760285,1.6825219,0,0.59002918,5,82,2.0728867,1.6304953,-1.6304953,0.27709731,0.16394198,31.750612,4.2653861,0,8.6190128,11.190562,28.631105,9.0455017,18.747677,0,0,41.408482,5.6825762,17.442276,0,0.59276658,0.47109124,0.1308091,0.40723339,0.52890879,0.27642429,104.79118,83.281013,23.124851,71.99202,93.502182,48.867168,1.6289999,-1.63,1.6289999,-1.63,0.27747083,0.16380368,0.59276658,0.47109124,0.1308091,0.40723339,0.52890879,0.27642429,104.79118,83.281013,23.124851,71.99202,93.502182,48.867168,0.27747083,0.16380368,11.484375,3.7855999,2.24,7.904047,2.5282423,1.4593148,1.3322232,22.526964,13.993035,4.2548609,3,0,0,1,6,24.932074,0,0,9.4210396,89.98835,46.521217,0,0.56739998,17.888229,20.247105,23.862217,0,0,36.327808,0,17.643185,0,78.206352,4.4663701,23.862217,81.453194,25.647745,2.7567475,0,17.643185,9.4857969,33.326015,57.060001,1.0188899,176.78319,214.0938,0.75476003,1.2823658,-154.62703,-714.08057,-61.983582,-9.38801,9.38801,-1.33082,42.587223,25.233881,2.8707886,15.594199,0.00043747074,-4.3169985,-0.80270773,1.5386034,0.42940152,1.0228103,12.723411,2.0312405,-154.10492,-715.4599,-108.90402,-9.5130301,9.5130301,-1.51081,0.62692189,1784.8951,2.8604918,2.0416329,-137.41736,-680.83112,-110.51987,-9.35322,9.35322,-1.5628099,360.21494,163.4281,196.78683,263.65479,96.56015,266.22437,320.76254,33.358738,54.53817,0.45369607,0.54630393,0.73193741,0.26806259,0.73907089,0.89047539,187.83601,1.325815,0.025430264,2.7908678,1.2882832,0.44505605,164.53125
mol2991,[Cl+3]([O-])([O-])([O-])[O-].[N+]=1(C)c2ccccc2C(C)(C)C=1C=CC=CC=CC=C1N(C)c2ccccc2C1(C)C,202,16,0.9375,15,1,3.8211169,9.5820808,3224,56,12,69,104.14173,1.5093005,33,10,0.14084508,12,71,5,14,0.1971831,54,0,22.321568,18.660254,12.872545,9.2320509,0,509.04599,36,0,0,29,1,0,0,2,4,0,0,38,26.725405,21.070704,16.75889,12.270857,0,0.32203031,6.2479277,190,3.0652529e-08,2.3981106,-2.3981106,0.088371217,0.10416327,104.09824,76.776947,23.238689,6.6995511,6.6995511,0,0,87.452393,172.2993,14.74075,0,64.77565,0,0,0.87162781,0.6093384,0.11633953,0.12837219,0.3906616,0.012032649,485.30588,339.2681,64.77565,71.475204,217.51299,6.6995511,2.3940001,-2.4000001,2.3940001,-2.4000001,0.088554718,0.10416666,0.87162781,0.6093384,0.11633953,0.12837219,0.3906616,0.012032649,485.30588,339.2681,64.77565,71.475204,217.51299,6.6995511,0.088554718,0.10416666,30.540167,12.453062,7.3587961,24.629772,9.9779291,5.8693566,6.8265038,80.632172,45.547832,14.285514,4,0,2,0,26,64.77565,0,14.74075,0,441.71796,26.798204,0,6.1975002,3.1243138,4.6558404,100.00406,0,6.37115,68.551125,0,264.64777,0,138.81755,13.64394,101.90315,0,3.1243138,9.1278973,5.513495,264.64777,2.7567475,199.09843,74.529999,0.72814786,556.78107,699.09705,9.9949999,35.598808,-269.49646,-2189.0759,397.73782,-8.6476297,8.6476297,-2.86078,116.78642,40.819313,2.5524817,60.453114,0.057823539,-64.255501,-2.8179753,9.4334965,12.79149,8.8406534,57.900631,37.536022,-269.17572,-2163.6511,475.99615,-8.8126898,8.8126898,-3.1763501,7.3245039,27668.109,7.3724399,36.01252,-249.45181,-2165.3823,74.146027,-8.7338305,8.7338305,-3.2574799,870.12219,495.55695,374.56525,728.703,141.41917,1186.3633,898.9566,120.99169,287.40671,0.56952566,0.43047431,0.83747202,0.16252795,1.3634444,1.0331384,566.79907,1.0165354,0.035412692,6.5019422,1.7401468,1.2235523,500.76562
mol2314,Clc1ccc(cc1)c1[nH0][nH0]c(c2c1[nH0]oc2C)c1ccccc1,171,12,0.5,1,6,3.2347529,8.7592163,1143,38,21,35,56.691818,1.6197662,12,3,0.078947365,22,38,0,3,0.078947365,16,0,13.079935,10.196153,7.5565162,5.7320509,0,321.767,23,0,0,18,1,0,0,3,1,0,0,26,15.811191,11.982763,11.237184,8.0268402,0,0.46357921,5.7004399,126,1.474697,1.2917897,-1.2917897,0.11154532,0.27760744,21.732985,40.597015,28.557173,0,0,0,0,43.257484,126.25153,18.842079,0,0,0,5.9023595,0.9793002,0.68125492,0.02069982,0.02069982,0.31874508,0,279.23828,194.25346,5.9023595,5.9023595,90.887169,0,1.29,-1.2920001,1.29,-1.2920001,0.11162791,0.27786377,0.9793002,0.68125492,0.02069982,0.02069982,0.31874508,0,279.23828,194.25346,5.9023595,5.9023595,90.887169,0,0.11162791,0.27786377,16.467455,7.0869246,3.2544379,11.64661,4.9263716,2.232712,2.4945881,45.963516,16.774485,9.1198568,3,0,0,0,15,29.727341,0,0,0,212.41222,34.459534,0,4.9399199,0,52.922611,0,0,5.4488211,9.7341213,0,178.89101,0,72.474655,9.0558004,9.7341213,52.922611,0,5.4488211,20.102352,158.78867,0,72.474655,51.810001,0.78526503,285.14062,409.75592,5.4755301,5.0020056,-163.89952,-1082.324,147.10899,-9.00844,9.00844,-1.6240799,78.667511,22.905897,-0.61703742,41.565041,0.020029122,-3.1574702,-4.6039109,9.9047241,0.18604018,8.8757296,42.182079,5.3951569,-163.28508,-1075.7611,95.865303,-9.2003002,9.2003002,-1.6425,0.66996968,5761.8013,4.231637,4.8700767,-147.85687,-1056.1755,132.98511,-9.02244,9.02244,-1.7084,545.89105,253.17323,292.71783,529.25836,16.632685,326.59348,378.19144,39.544609,51.59798,0.46377978,0.53622025,0.96953112,0.030468874,0.5982759,0.69279653,321.45526,1.0895814,0.045022514,3.9084349,1.6346231,0.82931161,295.3125
mol3526,O=[N+]([O-])c1ccc(NN=C(C)C=C(C)C=Cc2ccccc2)c([N+](=O)[O-])c1,233,16,0.5,1,8,3.7984159,9.1813831,2238,37,12,45,75.364113,1.6747582,18,9,0.19565217,12,46,5,12,0.26086956,29,0,14.825487,11.350853,8.0114756,6.1367512,0,366.37698,27,0,0,19,0,0,0,4,4,0,0,28,19.81119,13.242276,12.863081,8.5705166,0,0.39086518,5.8073549,130,1.6794826,2.0153594,-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,-2.0139999,0.14739454,0.12810327,0.78264254,0.62420487,0.18151754,0.21735746,0.37579513,0.035839919,292.59851,233.36507,67.862099,81.2612,140.49466,13.399102,0.14739454,0.12810327,23.280613,11.869978,8.0995131,16.069223,8.0660925,5.4401374,4.8005872,53.050274,22.849726,10.052632,1,0,0,1,17,9.4210396,0,0,9.4210396,245.18349,94.660301,0,4.9505,0,34.816208,0,101.87002,3.185575,19.848583,0,176.43184,17.643185,74.922272,10.57155,14.171232,16.663008,101.87002,6.37115,26.158472,176.43184,20.399931,66.652031,116.03,0.77006245,373.85971,475.7757,5.0939999,8.4317532,-207.3231,-1411.6039,116.79379,-9.0068598,9.0068598,-1.59583,86.868202,16.465149,-10.09362,54.139118,0.035137609,-9.5768461,1.990765,5.5999546,2.4107718,8.6380806,64.232742,7.1360936,-207.75931,-1401.9219,136.15578,-9.54986,9.54986,-1.63061,1.0771004,10482.994,5.3490734,7.9559503,-188.37701,-1381.5624,88.095749,-9.1175098,9.1175098,-1.63529,646.69098,326.90564,319.78537,485.46976,161.22125,658.7149,644.04773,7.1202803,14.66715,0.50550514,0.49449483,0.75069821,0.24930182,1.018593,0.99591261,386.22882,1.0815058,0.024419423,4.862474,1.9446568,0.75984496,338.76562
mol1785,O=C(Oc1cc(cc(OC)c1OC)C(=O)O)C,150.5,7,0.42857143,0.75,4,2.7357783,7.9144793,500,25,6,29,44.298374,1.5275302,12,9,0.31034482,6,29,2,9,0.31034482,21,0,9.6431561,7.1547008,4.669549,2.4047005,1,240.211,17,0,0,11,0,0,0,0,6,0,0,17,12.999636,7.878315,7.9896011,3.2103434,0,0.52255934,5.0874629,80,2.7598939,1.8467922,-1.8467922,0.15778713,0.18693653,81.539154,36.331627,25.375559,0,10.324173,29.416998,0,24.509808,0,0,0,0,29.637598,12.775052,0.67126632,0.26778626,0.16971172,0.32873368,0.73221374,0.15902196,167.75615,66.922455,42.412651,82.153824,182.9875,39.741173,1.846,-1.845,1.846,-1.845,0.15763813,0.18699187,0.67126632,0.26778626,0.16971172,0.32873368,0.73221374,0.15902196,167.75615,66.922455,42.412651,82.153824,182.9875,39.741173,0.15763813,0.18699187,15.058824,6.8052931,4,11.552552,5.1267943,2.9699559,3.4839742,32.173515,20.782484,5.8622565,3,0,0,2,6,13.566921,0,0,0,134.55084,62.303825,27.133842,1.3273,32.999664,15.490929,23.862217,25.385227,27.047791,70.767738,0,35.286369,0,49.056297,5.7814298,47.724434,32.999664,25.385227,18.915859,0,35.286369,15.490929,104.09375,82.059998,0.81737816,249.90997,293.87988,1.00148,4.9403243,-151.57646,-856.24603,-207.42635,-10.01476,10.01476,-0.78978002,67.826309,12.60431,-1.0787952,28.88625,0.073642939,-5.2088919,0.67703015,2.2915115,0.21504842,23.293566,29.965046,4.2056441,-152.17638,-847.0564,-220.55684,-9.8544397,9.8544397,-0.91895998,0.42443487,2110.8147,2.9643443,4.6054926,-140.92792,-840.0733,-214.43124,-10.05776,10.05776,-0.79013002,440.07147,316.27444,123.79704,291.37506,148.69641,583.84259,228.40555,192.47739,355.43707,0.71868879,0.28131121,0.66210854,0.33789149,1.3266995,0.51901919,255.32872,1.1208445,0.13072984,2.4679821,2.0716441,0.89233792,214.3125
mol1301,O=C1N2c3ccccc3CCC2Cc2ccccc12,129.5,9,0.44444445,0.80000001,5,2.8329768,8.2253466,620,35,12,34,44.883511,1.3201032,15,0,0,12,37,1,0,0,24,0,10.672935,9.8174725,6.8378406,5.9283037,0,249.31299,19,0,0,17,0,0,0,1,1,0,0,22,12.819627,11.242276,9.3433371,7.7659864,0,0.53475124,5.4594316,108,1.5822582,1.130819,-1.130819,0.22940536,0.26933229,37.646366,38.388474,0,0,0,12.949531,0,55.030827,73.529427,0,0,0,13.566921,0,0.88526559,0.61497217,0.058702912,0.11473443,0.38502783,0.056031521,204.59509,142.12717,13.566921,26.516451,88.984375,12.949531,1.13,-1.132,1.13,-1.132,0.22920354,0.26943463,0.88526559,0.61497217,0.058702912,0.11473443,0.38502783,0.056031521,204.59509,142.12717,13.566921,26.516451,88.984375,12.949531,0.22920354,0.26943463,12.719008,5.0800781,2.0860119,9.2251301,3.6128948,1.4608533,1.7541803,41.823895,19.336105,7.5466895,1,0,0,0,15,13.566921,0,0,0,187.21861,19.649082,0,3.2042401,3.1243138,5.2587838,3.9819686,0,33.418941,37.736813,0,141.14548,18.868406,2.7567475,7.5506501,23.862217,0,3.1243138,13.538693,2.7567475,197.75069,5.2587838,0,20.309999,0.69780988,231.11154,357.27927,3.431,3.9824955,-126.1825,-858.7887,19.052771,-8.5304098,8.5304098,-0.33495,61.936367,4.3051786,-0.027605979,51.144455,0.1786491,-1.613207,1.7457759,5.7614698,0.11006059,-1.1991591,51.172058,3.2790322,-126.37276,-854.47681,15.12273,-8.6203003,8.6203003,-0.52225,0.57545787,2515.1179,3.1761918,3.8423193,-117.12577,-841.32257,7.4297199,-8.5342302,8.5342302,-0.46211001,456.90604,278.37793,178.52809,428.62753,28.278505,314.56708,202.0938,99.849854,112.47328,0.60926741,0.39073262,0.93810868,0.061891295,0.68847215,0.44230932,263.04105,1.0033346,0.040669862,3.099062,1.7578558,0.62498069,248.48438
mol1379,Brc1cccc2c(cccc12)C=NO,133.5,7,0.42857143,0.75,4,2.5689943,7.3288164,285,21,10,22,36.053749,1.6388067,8,2,0.086956523,11,23,1,3,0.13043478,11,0,8.8998404,6.0414519,4.9668884,3.5267091,0,250.095,14,0,1,11,0,0,0,1,1,0,0,15,9.9662552,7.2591486,6.8256984,5.0412416,0,0.61744827,4.9068904,70,2.0268881,0.79692215,-0.79692215,0.30945668,0.33369818,4.4607477,46.603619,0,0,10.324173,0,0,60.296833,61.274521,10.885262,0,0,11.166143,0,0.89517498,0.70056021,0.054465991,0.10482503,0.29943979,0.050359044,183.52098,143.62276,11.166143,21.490316,61.388538,10.324173,0.79699999,-0.796,0.79699999,-0.796,0.30991217,0.33417085,0.89517498,0.70056021,0.054465991,0.10482503,0.29943979,0.050359044,183.52098,143.62276,11.166143,21.490316,61.388538,10.324173,0.30991217,0.33417085,10.515555,4.6799998,2.1728394,8.6889267,3.8054342,1.7451512,2.3617957,29.646343,10.035656,6.0116591,2,0,0,1,12,10.885262,0,0,0,167.65315,0,16.965525,3.4837,0,0,42.818459,0,3.185575,19.399862,0,114.06014,0,45.954094,6.25948,0,19.399862,25.604103,3.185575,8.2010336,105.85911,0,63.168449,32.59,0.92235631,205.01129,271.14792,4.0949998,0.96052903,-103.94463,-532.43878,50.076931,-8.8408899,8.8408899,-0.77060997,51.843586,4.9163518,0.84697717,35.535419,0.025970483,-2.6058011,0.56155652,4.405477,0.058882076,6.3988113,34.688442,0.81118739,-103.83018,-530.75684,39.595531,-8.8197203,8.8197203,-0.81121999,0.21888782,2223.7888,2.9819083,0.51113009,-96.844299,-520.61536,58.908981,-9.0103502,9.0103502,-0.85518003,392.69562,171.07346,221.62218,343.77649,48.919132,136.34554,176.41125,50.548733,40.065716,0.43563879,0.56436121,0.87542737,0.12457265,0.34720412,0.44923154,219.04082,1.2454154,0.052610155,2.3583474,1.7552285,0.54093188,200.8125
mol239,O=C(C=Cc1ccc(OC)cc1OC)c1ccccc1,69.5,12,0.5,1,6,3.3215697,8.325964,902,28,12,36,47.875546,1.3298762,16,7,0.1891892,12,37,2,8,0.21621622,23,0,11.498247,10.273502,6.2382703,4.809401,1,268.31198,20,0,0,17,0,0,0,0,3,0,0,21,14.372033,11.957819,9.7407131,6.932653,0,0.48464775,5.3923173,96,1.7497863,1.4120891,-1.4120891,0.13177554,0.24632244,54.412395,85.163216,0,8.458519,0,0,0,61.274521,61.274521,0,0,0,13.566921,5.0075121,0.93576366,0.48805037,0.064236365,0.064236365,0.51194966,0,270.58316,141.12347,18.574432,18.574432,148.03413,0,1.413,-1.4119999,1.413,-1.4119999,0.13163482,0.24645892,0.93576366,0.48805037,0.064236365,0.064236365,0.51194966,0,270.58316,141.12347,18.574432,18.574432,148.03413,0,0.13163482,0.24645892,16.371881,8.4444447,4.7647057,11.552443,5.8390999,3.2459819,3.3727932,42.994686,22.281313,7.9709325,1,0,0,0,14,13.566921,0,0,0,233.81888,30.38307,0,3.5999,21.999775,5.6876111,0,0,30.233366,70.767738,0,158.78867,17.643185,10.486856,7.9352498,23.862217,21.999775,0,16.858006,0,158.78867,23.330795,70.767738,35.529999,0.70130497,289.15759,382.5896,4.0120001,1.6163861,-145.52916,-922.1626,-37.054352,-8.6711102,8.6711102,-0.31772,79.120232,17.828577,0.51701224,47.752831,0.072068729,-4.7004175,1.4516122,3.5196185,0.28871375,8.4955301,47.235817,1.5973697,-145.89053,-915.12701,-42.299358,-8.61376,8.61376,-0.31848001,0.49554074,3922.6494,3.8235757,1.58254,-136.14886,-907.08868,-39.0481,-8.7659397,8.7659397,-0.39208999,533.21497,365.88022,167.33476,502.50372,30.711254,516.98877,236.27667,198.54546,280.71207,0.68617767,0.31382233,0.94240361,0.057596385,0.96956909,0.44311711,308.0614,0.97396445,0.083210446,3.7200727,1.9205221,1.0731003,275.48438
mol3045,[S+2]([O-])([O-])(OCc1ccccc1O[S+2]([O-])([O-])c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1,205,18,0.5,1,9,3.898747,9.778717,3582,53,18,47,89.832802,1.9113362,14,9,0.18367347,18,49,2,9,0.18367347,29,0,18.06171,10.63531,11.718693,5.823638,0,494.457,33,0,0,19,0,0,0,2,10,0,2,35,24.225405,12.656489,15.492838,8.3240643,0,0.3442024,6.129283,172,1.5154791,2.7185156,-2.7185156,0.10965984,0.10360654,80.960197,108.26031,23.025566,0,0,21.768305,0,2.2085397,49.019615,0,0,64.033043,77.752289,0,0.61699539,0.45199272,0.3320283,0.38300461,0.54800731,0.05097631,263.47424,193.01349,141.78534,163.55363,234.01439,21.768305,2.72,-2.7179999,2.72,-2.7179999,0.10955882,0.10375276,0.61699539,0.45199272,0.3320283,0.38300461,0.54800731,0.05097631,263.47424,193.01349,141.78534,163.55363,234.01439,21.768305,0.10955882,0.10375276,27.585306,11.823145,7.4921956,22.730478,9.6802826,6.1058154,6.6678019,58.795101,34.600899,11.459995,5,0,0,0,18,68.978142,0,0,0,230.39423,117.69038,0,3.4426,8.545414,110.51461,25.71171,101.87002,3.185575,3.1014678,0,211.71822,0,31.683182,11.26284,119.06002,8.545414,104.97148,8.4290028,5.513495,232.64447,0,17.166298,178.38,0.93426806,427.02789,529.2453,3.8959999,2.5868602,-287.20929,-2086.5886,-117.1771,-9.6360502,9.6360502,-2.16172,58.699986,11.802661,-14.824038,46.41666,0.020015297,-14.0616,1.8057297,5.0237937,2.4663434,-6.3688736,61.240696,2.7617981,-290.42239,-2067.2756,196.92776,-9.84445,9.84445,-2.60604,0.27066329,13094.51,5.1461253,2.6039517,-264.1687,-2030.9143,-141.23842,-9.6816797,9.6816797,-1.98541,705.49951,367.75742,337.7421,405.09332,300.40622,1000.3002,917.98303,30.015337,82.3172,0.52127242,0.47872761,0.5741936,0.4258064,1.417861,1.3011816,439.03348,1.2616214,0.079568982,4.3159261,2.5455232,1.2174352,391.92188
mol1016,Clc1ccc(Cl)c(NN=C([S+2]([O-])([O-])c2ccccc2)C(=O)c2ccc(OC)cc2)c1,116,13,0.46153846,0.85714287,7,3.465776,9.5582047,2434,49,18,46,85.845184,1.8661996,16,8,0.16666667,18,48,2,9,0.1875,28,0,18.000942,11.928204,10.842433,5.9700847,0,463.341,30,0,0,21,2,0,0,2,4,0,1,32,21.725405,14.104083,14.323735,8.5824833,0,0.37005648,6,154,1.7054118,2.4706001,-2.4706001,0.16864857,0.18824032,56.235752,83.658607,0,8.6190128,0,4.1846013,17.134132,85.784325,111.86244,0,3.8753545,0,13.566921,34.520279,0.83452773,0.59509933,0.1146458,0.16547228,0.40490064,0.050826486,350.03549,249.60933,48.0872,69.405937,169.83211,21.318733,2.473,-2.4690001,2.473,-2.4690001,0.16862111,0.18833536,0.83452773,0.59509933,0.1146458,0.16547228,0.40490064,0.050826486,350.03549,249.60933,48.0872,69.405937,169.83211,21.318733,0.16862111,0.18833536,24.638672,11.227654,6.2925091,20.983965,9.5066462,5.3060193,6.6495705,60.296688,28.341312,11.955021,4,0,0,1,19,55.004482,0,0,9.4210396,299.95688,41.308758,0,5.1367998,10.999887,72.869431,6.8792672,0,27.047791,53.59761,0,218.71942,0,86.297462,11.9152,72.033905,27.662895,1.5507339,8.4290028,27.646189,211.71822,6.8095174,120.56042,84.830002,0.85823816,419.44144,539.87457,5.5710001,6.5827312,-240.34686,-1821.366,-10.03453,-9.2803497,9.2803497,-0.83036,88.426216,21.155161,2.0980592,58.245487,0.13643637,-19.253933,0.68229252,4.5126042,1.1700627,3.6942368,56.14743,8.159667,-240.33458,-1794.8944,112.95675,-9.40837,9.40837,-1.7507401,1.8968264,8136.5127,4.1905284,6.5864472,-218.95438,-1770.6587,-11.23658,-9.0883703,9.0883703,-0.80285001,674.50629,337.47388,337.03241,579.40454,95.101753,834.57288,832.133,0.44147244,2.4398909,0.50032723,0.49967274,0.85900539,0.14099462,1.2373093,1.233692,436.17209,1.1963941,0.18476912,3.4407256,2.5777879,1.4789883,387.28125
mol2012,Brc1ccccc1c1oc(cc1)C=C1N=C(OC1=O)c1ccccc1,159.5,14,0.5,1,7,3.5651987,8.9643326,1647,36,17,37,58.536774,1.582075,12,3,0.075000003,17,40,3,4,0.1,20,0,14.564123,10.928204,8.4258823,5.9760675,0,394.224,25,0,1,20,0,0,0,1,3,0,0,28,17.225405,13.104083,12.20351,8.5993195,0,0.43513325,5.8073549,134,1.2659106,1.7668715,-1.7668715,0.18038271,0.25770196,18.924191,51.184631,23.61659,12.949531,0,0,14.708499,80.389565,98.03923,0,0,5.6825762,16.070677,2.503756,0.87976176,0.62543982,0.074851312,0.12023821,0.37456021,0.045386903,285.10373,202.68581,24.25701,38.965508,121.38345,14.708499,1.7690001,-1.768,1.7690001,-1.768,0.18032786,0.25735295,0.87976176,0.62543982,0.074851312,0.12023821,0.37456021,0.045386903,285.10373,202.68581,24.25701,38.965508,121.38345,14.708499,0.18032786,0.25735295,18.367348,8.3471403,4.2958579,13.577457,6.0865912,3.1004388,3.3056173,49.757515,20.518484,9.9184141,2,0,0,0,16,19.249496,0,0,0,239.99608,56.282131,0,5.1269002,0,12.560065,34.862103,0,8.6343956,29.049623,0,205.76453,17.643185,45.954094,9.9616003,44.36945,16.78553,0,11.391144,11.689501,194.07503,30.203249,45.954094,51.799999,0.8669579,324.06924,454.72104,5.296,2.774092,-183.994,-1183.3385,50.91404,-8.6922998,8.6922998,-1.4601001,64.547752,18.318361,-1.9297308,36.051826,0.055704977,-2.2307975,-0.53955162,3.5275335,0.28950712,7.1338801,37.981556,2.810236,-184.06641,-1178.937,4.26229,-8.7306404,8.7306404,-1.33544,0.37013617,9453.8281,4.8970251,2.2904346,-171.18822,-1163.2892,24.94488,-8.7894201,8.7894201,-1.46243,606.49316,301.59448,304.89871,541.11194,65.381233,533.52063,539.06091,3.3042386,5.5402989,0.49727595,0.50272405,0.89219791,0.10780209,0.87968117,0.88881612,355.18216,1.218327,0.01890232,5.1098938,1.5034575,0.70253736,323.57812
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mol3406,FC(F)(F)C(C(=O)Nc1cccc2ccccc12)C(F)(F)F,224,9,0.44444445,0.80000001,5,3.057004,8.6497517,1010,35,10,31,56.238018,1.8141296,9,5,0.15625,11,32,1,5,0.15625,20,0,10.794837,7.6188021,6.0254102,4.1873927,0,321.22,22,0,0,14,0,6,0,1,1,0,0,23,16.543606,8.8364992,10.10419,5.7103434,0,0.4530769,5.523562,116,2.0733116,2.0090241,-2.0090241,0.20388092,0.16170733,8.9080906,34.123089,0,8.6190128,12.949531,0,18.091003,14.463444,73.529427,0,71.451813,0,13.566921,0.13689101,0.82510757,0.67678636,0.053564157,0.17489244,0.32321364,0.12132829,211.09488,173.1485,13.703812,44.744347,82.690727,31.040535,2.01,-2.0120001,2.01,-2.0120001,0.2039801,0.16153082,0.82510757,0.67678636,0.053564157,0.17489244,0.32321364,0.12132829,211.09488,173.1485,13.703812,44.744347,82.690727,31.040535,0.2039801,0.16153082,18.340265,6.8571429,4.5211182,13.748358,5.0641284,3.3028936,3.1647022,35.885136,18.674864,6.7524238,1,0,0,1,18,13.566921,0,0,5.6825762,206.8279,19.649082,0,4.5191002,0,38.788567,23.862217,0,4.4107962,0,0,128.64822,0,92.517426,6.81777,23.862217,89.760681,19.929829,0,25.913427,123.50229,5.2587838,0,29.1,0.95908523,255.83922,334.92331,3.7615199,4.4754496,-232.23647,-1309.3578,-295.08868,-8.6979704,8.6979704,-0.73193997,52.282124,6.7906547,-9.0866594,31.337839,0.027324216,-6.4503345,0.2666986,4.9696555,1.26753,8.8899536,40.4245,4.9668269,-230.8257,-1300.036,-271.92923,-8.8105097,8.8105097,-0.78662997,0.72971839,3992.4917,3.5255001,4.6206861,-212.33751,-1260.1797,-304.77084,-8.8177996,8.8177996,-0.88376999,462.85678,163.47659,299.38019,434.17493,28.681849,328.58795,602.35297,135.90359,273.76498,0.35319045,0.64680958,0.93803298,0.061967004,0.70991278,1.3013809,268.35718,1.3150438,0.031651583,3.186882,1.7520226,0.56697476,244.26562
mol3191,Brc1ccc(NN=C2C(=O)NN=C2C(F)(F)F)cc1,212,10,0.5,1,5,3.1541259,8.1847162,744,26,6,25,54.612461,2.1844985,6,3,0.11538462,6,26,3,4,0.15384616,17,0,10.709931,5.309401,5.7188458,2.5713673,0,335.08301,19,0,1,10,0,3,0,4,1,0,0,20,14.043606,6.2151785,8.876029,3.588335,0,0.5023343,5.321928,98,1.8402891,1.7568563,-1.7568563,0.24939182,0.15026663,8.9517593,17.061544,0,30.637129,0,12.949531,9.0455017,49.019615,43.624847,0,58.44334,3.8753545,13.566921,0,0.8404482,0.68182343,0.070566349,0.15955181,0.31817657,0.088985473,207.73824,168.53008,17.442276,39.437309,78.645462,21.995033,1.756,-1.7539999,1.756,-1.7539999,0.24943052,0.15051311,0.8404482,0.68182343,0.070566349,0.15955181,0.31817657,0.088985473,207.73824,168.53008,17.442276,39.437309,78.645462,21.995033,0.24943052,0.15051311,15.39,6.1854935,3.9861591,12.832195,5.1018353,3.2600696,3.4456708,31.523758,13.736242,6.4063201,3,0,0,2,10,32.409,0,0,18.842079,153.88245,33.048183,0,2.3383999,17.888229,36.420025,23.862217,0,0,33.326015,0,73.627838,0,93.591179,6.75564,23.862217,78.206352,25.647745,0,23.700081,70.572739,10.772279,45.954094,65.849998,1.1090409,247.17555,302.13763,2.77876,2.7712245,-187.21626,-956.42358,-55.516682,-9.1513004,9.1513004,-1.53704,56.969761,24.677832,2.6660712,23.636366,0.00030849432,-5.2882004,-0.51773602,2.3208241,0.57015622,6.8521657,20.970295,3.2624314,-186.3936,-952.50006,-82.545479,-9.2462597,9.2462597,-1.63835,0.38950339,5730.2358,4.1353288,3.2557814,-168.78297,-920.24255,-72.632347,-9.1652002,9.1652002,-1.72526,467.76727,153.33417,314.43311,409.82974,57.937519,269.25479,551.51569,161.09894,282.26086,0.32780012,0.67219985,0.8761403,0.12385971,0.57561702,1.1790385,259.12289,1.4736007,0.0094523318,3.1774681,1.6650641,0.3089233,227.39062
mol2685,O=[N+]([O-])c1ccc(cc1)c1oc(cc1)C=CC(=O)c1occc1,186.5,14,0.5,1,7,3.6176178,8.7001867,1414,30,16,34,53.823479,1.5830436,11,5,0.1388889,16,36,3,6,0.16666667,17,0,11.839308,9.350853,6.7390304,5.0980763,1,309.27698,23,0,0,17,0,0,0,1,5,0,0,25,16.233841,11.242276,11.13103,7.3409014,0,0.45137304,5.643856,118,1.359165,1.8954465,-1.8954465,0.14306043,0.24252249,26.718348,65.186775,21.182425,8.458519,8.458519,6.6995511,0,98.03923,0,0,0,0,47.497971,5.0075121,0.76444274,0.5240916,0.18278743,0.23555726,0.4759084,0.052769821,219.5853,150.54471,52.505482,67.663551,136.70415,15.158071,1.9,-1.896,1.9,-1.896,0.14263158,0.24261603,0.76444274,0.5240916,0.18278743,0.23555726,0.4759084,0.052769821,219.5853,150.54471,52.505482,67.663551,136.70415,15.158071,0.14263158,0.24261603,17.811199,8.3927336,4.7593293,11.444717,5.2731123,2.9394758,2.6238818,42.364723,18.071278,8.3110409,1,0,0,0,13,13.566921,0,0,0,186.37999,79.472191,0,4.3439002,0,12.773228,0,50.935009,34.759857,19.014692,0,187.32948,17.643185,2.7567475,8.2870903,49.962524,0,50.935009,10.897642,11.391144,178.69508,23.330795,0,89.169998,0.79979807,287.24884,386.69385,3.2690001,3.2113371,-179.06947,-1066.9501,30.600189,-9.1757202,9.1757202,-1.7021101,48.07407,9.2869043,0.10032469,30.659708,0.038900293,-13.950943,0.6695928,3.187819,0.21651666,4.2311435,30.559383,3.7420862,-179.51115,-1060.8092,9.10956,-9.1326504,9.1326504,-1.67287,0.91130489,7141.3862,4.8052664,3.4821329,-165.12366,-1044.7894,-3.8944099,-9.2561302,9.2561302,-1.72472,545.83441,291.85721,253.97719,399.38916,146.44525,554.52869,481.54077,37.880024,72.987953,0.5346992,0.4653008,0.73170388,0.26829612,1.0159285,0.88221031,314.05118,1.0974566,0.012641712,4.3065944,1.863626,0.4842135,281.8125
mol2998,O=C1NC(C)=C(C(=O)OCc2ccccc2)C(N1)c1ccccc1OC(=O)C,202.2,13,0.46153846,0.85714287,7,3.4579573,9.3465958,2034,43,12,48,75.791328,1.578986,20,9,0.18000001,12,50,4,9,0.18000001,34,0,15.521851,12.48061,8.7210331,6.1689377,1,380.39999,28,0,0,21,0,0,0,2,5,0,0,30,20.095648,14.26722,13.452397,8.3626089,0,0.38983503,5.9068904,142,1.6803148,2.5419939,-2.5419939,0.12627891,0.12860532,53.248085,79.948944,0,17.238026,0,29.416998,17.440542,33.211121,98.03923,0,0,13.566921,29.637598,2.7775381,0.75211376,0.47321916,0.12277433,0.24788624,0.52678084,0.12511192,281.68539,177.23241,45.982056,92.8396,197.2926,46.85754,2.543,-2.5409999,2.543,-2.5409999,0.12622887,0.1286895,0.75211376,0.47321916,0.12277433,0.24788624,0.52678084,0.12511192,281.68539,177.23241,45.982056,92.8396,197.2926,46.85754,0.12622887,0.1286895,22.68,10.857822,6.25,16.558916,7.82793,4.4655447,4.6293583,56.505859,29.890141,10.426155,3,0,0,2,16,40.700764,0,0,11.365152,236.47699,67.023125,0,3.3450999,47.021389,20.320885,58.724319,0,6.37115,5.9423227,0,158.78867,3.9819686,116.68393,10.14134,82.58654,10.999887,36.0215,21.53887,0,179.71492,20.320885,66.652031,93.730003,0.75876325,374.52499,501.34213,3.102,4.8312964,-215.90758,-1696.6958,-116.74926,-9.3619699,9.3619699,-0.31316999,74.027534,17.006145,-7.7313366,41.301388,0.13589005,-5.7693396,0.052571621,4.9428625,1.077027,10.588681,49.032722,4.4130239,-216.47198,-1677.9824,-123.17576,-9.53269,9.53269,-0.45717999,0.92347986,5330.1318,3.7432492,4.5720897,-198.98482,-1667.2,-136.82957,-9.1848898,9.1848898,-0.46131,602.65277,353.0835,249.56929,478.56573,124.08707,897.89136,634.15558,103.51423,263.73581,0.58588213,0.41411784,0.79409856,0.20590141,1.4898983,1.0522735,402.55951,1.0658261,0.16543543,3.074888,2.3830597,1.2506725,356.90625
mol2366,BrCC(=O)c1ccc(cc1)C(=O)CBr,173,9,0.44444445,0.80000001,5,2.8822553,7.2787538,327,19,6,22,36.888214,1.6767371,8,4,0.18181819,6,22,2,4,0.18181819,14,0,10.468033,5.7236147,6.2141824,3.0284741,1,319.97998,14,0,2,10,0,0,0,0,2,0,0,14,10.552042,6.5520415,6.6850705,4.1161566,0,0.59167278,4.8073549,64,2.3305433,0.95133561,-0.95133561,0.18234196,0.30607128,21.478622,34.551506,0,16.917038,0,0,0,0,136.26932,0,0,0,27.133842,0,0.88519651,0.69136,0.11480349,0.11480349,0.30864003,0,209.21648,163.40315,27.133842,27.133842,72.947166,0,0.94599998,-0.95200002,0.94599998,-0.95200002,0.18287526,0.30567226,0.88519651,0.69136,0.11480349,0.11480349,0.30864003,0,209.21648,163.40315,27.133842,27.133842,72.947166,0,0.18287526,0.30567226,12.071428,5.7777777,3.2727273,12.564275,6.0331249,3.4257953,5.4144168,30.638344,13.241656,6.2495098,2,0,0,0,10,27.133842,0,0,0,186.60509,16.917038,0,2.8418,0,11.375222,0,37.475868,54.095581,0,0,70.572739,0,91.908188,6.2691002,47.724434,0,0,6.37115,0,70.572739,48.851093,91.908188,34.139999,1.115226,236.35033,286.9194,2.8800001,2.5874999,-118.70338,-563.39294,-35.790932,-10.35811,10.35811,-1.32577,39.640274,6.9271083,0.31745124,25.896843,0.0047064554,-3.2564838,0.87536919,2.1276572,0.3305662,3.8085887,25.579391,2.7992795,-118.41087,-559.6734,-37.074741,-10.12089,10.12089,-1.36742,0.50853419,4639.5781,3.8078325,2.5933435,-112.82738,-558.62061,-35.857311,-10.3739,10.3739,-1.42325,437.70694,151.34702,286.35992,380.37857,57.328388,143.17429,272.61465,135.01291,129.44037,0.34577248,0.6542275,0.86902565,0.13097437,0.32710078,0.62282461,243.03084,1.4670621,0.038154151,2.9110377,1.2930583,0.56861556,218.10938
mol1522,O=C(OCC1OC(OC(=O)C)C(NC(=O)C)C(OC(=O)C)C1OC(=O)C)C,139.5,10,0.40000001,0.66666669,6,3.1468706,9.2868223,1726,38,0,50,80.931602,1.6186321,23,16,0.31999999,0,50,5,16,0.31999999,45,0,15.676341,11.093858,8.0845604,4.2415814,1,389.35699,27,0,0,16,0,0,0,1,10,0,0,27,20.723249,11.48061,12.505816,4.6283331,0,0.38094658,5.7548876,128,3.194052,3.230474,-3.230474,0.080898449,0.10711036,157.71918,44.808994,17.860746,19.773922,12.949531,58.833996,0,0,0,0,0,0,70.338364,10.151916,0.61197865,0.20510387,0.20510387,0.38802138,0.79489613,0.18291749,240.16284,80.490273,80.490273,152.2738,311.94638,71.783531,3.227,-3.23,3.227,-3.23,0.080880076,0.10712074,0.61197865,0.20510387,0.20510387,0.38802138,0.79489613,0.18291749,240.16284,80.490273,80.490273,152.2738,311.94638,71.783531,0.080880076,0.10712074,25.037037,11.869978,8.9089823,20.996399,9.8832178,7.3784204,7.6856289,52.616238,40.173759,9.0086794,6,0,0,1,11,70.338364,0,0,5.6825762,215.88434,81.798553,0,-0.79439998,18.01075,36.240639,206.22495,20.926258,0,0,0,0,0,166.63008,8.5772696,174.31052,0,18.01075,31.914419,0,0,57.166897,166.63008,143.53,0.83489394,392.43665,466.35501,-0.87726003,3.8861647,-250.52747,-1923.2412,-403.16168,-10.45149,10.45149,0.51498002,70.361412,30.157108,-5.2555995,25.423079,0.023714531,-5.038888,0.73199093,4.3585048,0.93564701,9.6670132,30.678679,4.3288927,-251.532,-1881.6962,-371.54303,-10.73128,10.73128,0.46162999,0.72645545,5437.9146,3.7371643,3.8479424,-232.01746,-1888.6982,-410.34995,-10.11102,10.11102,0.52837998,615.49023,435.52756,179.96268,385.50122,229.98901,1405.4474,581.27948,255.56487,824.16791,0.70761085,0.29238918,0.62633198,0.37366802,2.2834601,0.94441706,405.74301,1.1200489,0.30110869,2.8678215,2.1215057,1.5736704,347.625
mol3895,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=Cc1ccccc1OC,266,12,0.5,1,6,3.3439074,9.3518915,1900,51,12,45,72.652969,1.6145104,17,6,0.125,12,48,5,7,0.14583333,31,0,15.262538,12.196153,8.5679188,5.7320509,0,375.384,28,0,0,21,0,0,0,3,4,0,0,31,19.836134,14.137464,13.524076,8.1161566,0,0.39893496,5.9541965,152,1.526522,2.410239,-2.410239,0.1136755,0.1486757,65.449585,79.2183,6.6995511,8.6190128,10.324173,25.899061,0,36.764713,73.529427,0,9.4210396,3.8753545,27.133842,10.271297,0.78302753,0.45070902,0.11556516,0.21697247,0.54929101,0.10140731,279.70163,160.99567,41.280491,77.503731,196.20969,36.223236,2.4089999,-2.4089999,2.4089999,-2.4089999,0.11374014,0.14860938,0.78302753,0.45070902,0.11556516,0.21697247,0.54929101,0.10140731,279.70163,160.99567,41.280491,77.503731,196.20969,36.223236,0.11374014,0.14860938,21.240376,9.0133333,4,14.708885,6.1494427,2.7002075,3.2304089,54.803482,25.056519,10.294249,4,0,0,2,15,36.554882,0,0,9.4210396,220.6685,58.71896,13.566921,2.5100999,32.012432,13.274315,47.724434,25.385227,6.37115,91.315216,0,146.3889,17.643185,8.0001755,10.59495,47.724434,27.662895,46.39777,17.985727,8.0001755,141.14548,30.9175,68.281059,91.230003,0.76847053,357.20535,488.48196,3.063,5.7871742,-209.06331,-1589.5443,9.7610703,-8.7824001,8.7824001,-0.90588999,111.28669,31.439562,0.20649758,56.717075,0.055833306,-9.1467628,0.79716128,4.9729495,0.5449236,17.30411,56.510578,5.8504777,-209.5657,-1573.7571,-36.023849,-8.8583002,8.8583002,-0.90834999,0.83965057,5860.2476,3.9511189,5.8128424,-191.16881,-1556.4307,-25.9685,-8.7324104,8.7324104,-0.97460002,614.34247,400.62302,213.71944,511.10208,103.24036,965.10083,514.8501,186.90358,450.25073,0.65211678,0.34788322,0.83194983,0.16805018,1.5709493,0.83805066,379.66541,1.0733403,0.1599423,3.8365479,1.7749869,1.5343424,349.73438
mol3922,[Cl+3]([O-])([O-])([O-])[O-].O=C(O)c1cc([o+]c(c1)c1ccc(OC)cc1)c1ccc(OC)cc1,268.5,14,0.9285714,13,1,3.4286902,9.0308971,1564,39,18,47,76.610924,1.6300195,17,8,0.16666667,18,48,1,8,0.16666667,29,0,16.620596,11.773502,9.4597988,5.5474348,0,436.79999,30,0,0,20,1,0,0,0,9,0,0,31,22.31119,13.68987,14.100886,7.8989797,0,0.36176345,5.9541965,148,2.6753792e-08,2.782681,-2.782681,0.13089509,0.1250276,49.995316,116.29865,0,0,10.324173,14.708499,16.917038,98.03923,0,14.74075,0,67.279411,13.566921,12.775052,0.67304301,0.49777845,0.22578682,0.32695699,0.50222152,0.10117017,279.07394,206.40137,93.621384,135.57109,208.24367,41.949711,2.783,-2.7820001,2.783,-2.7820001,0.13079411,0.12508987,0.67304301,0.49777845,0.22578682,0.32695699,0.50222152,0.10117017,279.07394,206.40137,93.621384,135.57109,208.24367,41.949711,0.13079411,0.12508987,26.253902,12.296376,9.1875,20.722019,9.6213045,7.1445312,6.6457615,55.933479,30.802519,10.571399,6,0,2,2,16,64.77565,0,17.244507,0,250.76817,53.550091,27.133842,4.1349001,21.999775,7.7454643,100.00406,25.385227,27.047791,80.275085,0,193.70064,0,10.486856,9.6796303,133.37363,21.999775,25.385227,13.672431,17.268791,176.43184,7.7454643,70.767738,137.17999,0.85510689,414.64502,510.81332,5.9400001,17.444382,-261.55756,-1853.9358,152.00786,-9.7413397,9.7413397,-3.15323,85.366722,18.95602,-18.014263,51.944584,0.049374513,-34.306637,0.15869623,6.1128197,12.672485,8.1452246,69.958847,18.919603,-261.3912,-1825.3027,222.11646,-9.8364096,9.8364096,-3.2766199,4.6788058,9032.8584,4.5474854,18.930182,-242.12747,-1840.0262,-144.93982,-9.9656897,9.9656897,-3.3951499,667.49451,365.53259,301.96191,448.37384,219.12067,1017.2772,840.05811,63.570656,177.2191,0.54761887,0.45238113,0.67172664,0.32827336,1.5240233,1.2585243,417.57828,1.1914588,0.060744699,4.1621809,2.4957128,1.0258293,366.60938
mol3486,Clc1ccc(cc1)CNC1=CC(=O)c2ccccc2C1=O,230,12,0.5,1,6,3.3023396,8.4655313,980,33,12,33,51.958588,1.5745027,12,3,0.085714288,12,35,3,3,0.085714288,20,0,11.853649,9.4032593,6.9083695,5.3296213,1,297.741,21,0,0,17,1,0,0,1,2,0,0,23,14.819627,11.112519,10.147867,7.5075679,0,0.48250595,5.523562,110,1.5140235,1.3907174,-1.3907174,0.14704068,0.20651573,42.914825,45.088024,8.6190128,8.458519,8.458519,0,0,26.718348,103.11137,0,0,0,27.270733,0,0.86798203,0.58047897,0.1007641,0.13201796,0.41952103,0.031253841,234.9101,157.10045,27.270733,35.729252,113.5389,8.458519,1.3890001,-1.391,1.3890001,-1.391,0.14686824,0.20632638,0.86798203,0.58047897,0.1007641,0.13201796,0.41952103,0.031253841,234.9101,157.10045,27.270733,35.729252,113.5389,8.458519,0.14686824,0.20632638,15.879017,7.0507812,3.6734693,11.705558,5.1117158,2.6292055,2.849309,42.805515,16.114485,8.3185301,2,0,0,1,15,27.133842,0,0,5.6825762,203.30327,23.61659,0,3.6854,18.01075,11.375222,0,0,57.281158,2.7567475,0,162.28926,0,57.588223,8.2022696,47.724434,0,18.01075,12.313473,3.5006065,177.22824,11.375222,39.148643,46.169998,0.78189802,270.63934,380.79263,3.756,1.5935966,-154.44722,-940.97052,4.5025201,-9.0055199,9.0055199,-1.3201801,57.477783,8.732749,0.68480587,44.283218,0.0059971656,-3.4083645,0.8381986,3.0154352,0.21912678,0.60218245,43.598412,1.3175257,-153.81732,-934.30035,2.2321501,-9.3249502,9.3249502,-1.25397,0.28327823,5746.5254,4.3932242,1.122679,-141.53397,-920.69519,-3.8428099,-9.0550098,9.0550098,-1.37656,521.08099,262.54245,258.53857,453.13013,67.950867,364.67145,359.62714,4.0038686,5.0442963,0.50384188,0.49615812,0.86959636,0.13040365,0.69983637,0.69015592,298.46054,1.0709506,0.050059423,3.971427,1.4078492,0.8885656,278.01562
mol427,OCCN(C[nH0]1[nH0]c(C)cc1C)C[nH0]1[nH0]c(C)cc1C,83,10,0.5,1,5,3.1195543,8.3594465,848,25,10,43,64.374847,1.4970895,23,11,0.25,10,44,0,11,0.25,34,0,12.666409,9.9831276,6.8464942,3.6547005,0,277.37201,20,0,0,14,0,0,0,5,1,0,0,21,14.698306,10.552042,9.4904022,4.4423943,0,0.48464775,5.3923173,100,1.8710761,1.6369858,-1.6369858,0.12794898,0.24053089,86.306831,97.840157,0,0,10.324173,0,0,99.500519,0,0,18.842079,0,0,7.7675405,0.94356591,0.3933796,0.024229549,0.056434087,0.60662043,0.032204539,302.48959,126.11014,7.7675405,18.091713,194.47116,10.324173,1.633,-1.638,1.633,-1.638,0.1279853,0.24053724,0.94356591,0.3933796,0.024229549,0.056434087,0.60662043,0.032204539,302.48959,126.11014,7.7675405,18.091713,194.47116,10.324173,0.1279853,0.24053724,16.371881,7.3198571,4.4963264,12.933925,5.7056432,3.4704511,3.6898179,46.27824,31.083761,7.8907933,4,0,0,1,10,18.842079,0,0,0,241.1898,26.798204,13.566921,1.7555799,25.385227,40.003471,0,39.365837,11.02699,0,0,35.286369,0,169.32556,7.7603798,0,65.388695,0,11.02699,0,71.307869,39.365837,133.30406,59.110001,0.70075357,320.5813,395.81961,-0.011,2.0526776,-150.071,-1087.0463,93.152977,-9.2393799,9.2393799,0.52187002,21.773554,5.8339992,-3.2784564,14.030004,0.020626534,-1.5138727,1.4186189,2.2756636,0.29302126,-1.8053577,17.30846,1.8430458,-150.6138,-1083.4346,25.35796,-9.4553404,9.4553404,0.43316001,0.63565481,3135.2717,3.3620665,1.775162,-135.16602,-1061.5328,25.337761,-9.3007698,9.3007698,0.18738,529.32739,371.7251,157.60229,477.8222,51.505188,607.0271,258.15256,214.12282,348.87454,0.70225936,0.29774067,0.90269691,0.097303085,1.1467896,0.48769921,342.12024,0.95702237,0.19124433,2.908159,1.9854803,1.2717813,289.82812
mol489,Oc1ccccc1C(O)c1ccccc1,87.5,8,0.5,1,4,2.7514255,7.5171309,362,21,12,27,35.256695,1.3058035,12,4,0.14285715,12,28,0,4,0.14285715,16,0,8.1679296,7.2735028,4.7971897,4.3153839,0,200.237,15,0,0,13,0,0,0,0,2,0,0,16,10.673362,8.6733618,7.2876935,6.1329932,0,0.59002918,5,74,1.9088787,1.2582257,-1.2582257,0.17272437,0.30395493,2.2085397,51.112381,4.9049287,0,20.648346,0,0,14.463444,98.03923,0,0,0,0,15.535081,0.82512647,0.61880308,0.075080633,0.17487355,0.38119689,0.099792913,170.72852,128.03775,15.535081,36.183426,78.874191,20.648346,1.26,-1.257,1.26,-1.257,0.17222223,0.30389816,0.82512647,0.61880308,0.075080633,0.17487355,0.38119689,0.099792913,170.72852,128.03775,15.535081,36.183426,78.874191,20.648346,0.17222223,0.30389816,11.484375,5.3650794,2.7654321,8.1245642,3.6917632,1.8599182,1.9995978,32.485516,13.118484,5.9944448,2,0,0,2,12,0,0,0,0,155.15205,8.458519,27.133842,2.5694001,50.770454,0,0,0,6.37115,0,0,158.78867,6.4686494,5.2434282,5.87216,0,50.770454,0,18.083227,0,158.78867,0,0,40.459999,0.70180428,206.91194,285.31744,2.983,1.5336105,-107.10751,-613.77545,-41.285889,-9.0312004,9.0312004,0.27941999,41.206051,1.4680693,0.45486966,33.701366,0.0044509671,-2.3909841,0.18973732,3.5984116,0.24052769,2.2440143,33.246498,1.4147598,-107.34763,-609.66583,-40.816238,-8.8430099,8.8430099,0.14202,0.31957403,1548.3456,2.7807491,1.5193057,-100.24767,-602.5484,-37.05003,-9.0851803,9.0851803,0.156,405.47025,239.09053,166.37971,333.80786,71.662376,301.25409,209.1393,72.710823,92.114777,0.58966231,0.41033766,0.82326108,0.17673893,0.74297458,0.51579446,230.63522,0.9786306,0.18319933,2.5871105,1.5022563,1.1073296,204.60938
mol1438,O=C(OC(C)c1cccc(c1)C(OC(=O)Nc1ccccc1)C)Nc1ccccc1,136,18,0.5,1,9,3.9107807,9.4904766,2953,41,18,54,80.685722,1.4941801,24,12,0.21428572,18,56,2,12,0.21428572,36,0,16.870598,14.237604,9.6626863,7.3747854,0,404.466,30,0,0,24,0,0,0,2,4,0,0,32,21.346724,16.518297,14.50804,10.087354,0,0.37005648,6,148,1.3824649,2.5038819,-2.5038819,0.14601459,0.12062252,38.991417,78.05603,0,17.238026,0,0,38.399021,90.932053,122.54904,0,0,27.133842,5.0075121,0.27378201,0.83082318,0.58745235,0.077440582,0.16917682,0.41254765,0.091736242,347.76657,245.89622,32.415134,70.814156,172.68449,38.399021,2.5079999,-2.503,2.5079999,-2.503,0.14593302,0.12065522,0.83082318,0.58745235,0.077440582,0.16917682,0.41254765,0.091736242,347.76657,245.89622,32.415134,70.814156,172.68449,38.399021,0.14593302,0.12065522,24.638672,12.888889,8.4672003,17.946371,9.2776499,6.0439067,5.550005,63.651031,33.30497,11.695855,2,0,0,2,20,27.133842,0,0,11.365152,301.46994,56.805637,0,6.4970002,0,50.654774,21.999775,0,6.37115,0,0,247.00458,12.937299,119.88995,11.65854,69.724205,0,0,19.308449,41.534996,247.00458,14.633273,66.652031,76.660004,0.72014219,418.58072,561.6474,5.5970001,2.690022,-221.06456,-1693.9153,-77.76091,-8.8781404,8.8781404,0.04355,73.222595,16.737375,-10.626138,52.178547,0.005318162,-1.4104189,0.47544578,5.8478432,1.747955,-2.0219378,62.804688,2.9161503,-221.56725,-1678.67,-66.44104,-8.8234396,8.8234396,-0.13429999,0.2269475,11676.228,5.3729186,2.9436862,-204.32692,-1664.7765,-88.19516,-8.7971296,8.7971296,-0.05046,731.01477,432.28308,298.73172,676.10443,54.910358,1084.1659,747.72552,133.55135,336.44043,0.59134656,0.40865347,0.92488474,0.075115249,1.4830971,1.0228596,446.45151,1.0049624,0.056031536,5.1494417,2.0840931,1.2189233,402.46875
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mol535,O(C)c1cc2CCNC(C)c2cc1OCc1ccccc1,90.5,11,0.45454547,0.83333331,6,3.2281272,8.4846039,960,32,12,42,57.180016,1.361429,21,6,0.13636364,12,44,0,6,0.13636364,32,0,12.556619,11.240123,7.3859167,5.6385164,0,283.371,21,0,0,18,0,0,0,1,2,0,0,23,14.656489,12.53517,10.275188,7.3433366,0,0.48250595,5.523562,108,1.5483328,1.4847596,-1.4847596,0.082511067,0.23258463,71.193642,70.401314,25.536053,0,0,0,0,58.584419,61.274521,0,0,0,0,5.1444035,0.98239028,0.42789677,0.017609717,0.017609717,0.57210326,0,286.98996,125.00334,5.1444035,5.1444035,167.13101,0,1.489,-1.484,1.489,-1.484,0.082605779,0.23247978,0.98239028,0.42789677,0.017609717,0.017609717,0.57210326,0,286.98996,125.00334,5.1444035,5.1444035,167.13101,0,0.082605779,0.23247978,15.879017,7.5130072,3.8548484,12.495752,5.8362045,2.9648097,3.4727507,48.386654,27.449347,8.496398,1,0,0,1,16,0,0,0,0,247.21799,21.924551,5.6825762,3.8427701,40.010525,0,0,18.439579,9.5567245,54.252274,0,123.50229,3.9819686,64.739128,8.4205704,0,21.999775,18.01075,24.025549,0,163.29695,18.439579,68.709885,30.49,0.68425167,292.13434,414.13272,3.5787399,2.5399666,-149.20084,-1049.234,-26.46789,-8.8397703,8.8397703,0.11846,73.088715,12.955189,2.9166281,52.19606,0.075222485,-1.3689418,0.68938977,4.9622192,0.2837083,2.2106345,49.27943,2.4399002,-149.58377,-1040.2911,-28.78603,-8.8570995,8.8570995,-0.16257,0.5885542,4208.2441,3.8536544,2.3391216,-138.98694,-1031.8221,-28.789721,-8.9971504,8.9971504,0.01393,552.52106,388.9942,154.47679,537.92462,14.596397,579.2124,229.24356,234.51743,349.96881,0.7040351,0.27958536,0.97358221,0.026417812,1.0483083,0.41490465,328.80157,0.96369326,0.04636582,3.6719372,2.0866079,0.79066807,294.04688
mol3280,S1c2[nH0][nH0]c([nH0]2NC1c1ccccc1O)COc1ccccc1,217,13,0.46153846,0.85714287,7,3.4513395,8.7233324,1291,33,17,37,65.446808,1.7688326,14,5,0.125,17,40,0,5,0.125,23,0,12.902457,8.9806099,8.0228567,4.3802624,0,326.38,23,0,0,16,0,0,0,4,2,0,1,26,15.648053,10.53517,11.309663,6.2079082,0,0.46357921,5.7004399,124,1.2885802,1.8964522,-1.8964522,0.11459608,0.18955445,2.2085397,68.101669,28.692327,11.190562,23.490797,0,0,36.764713,93.290039,18.842079,0,3.8753545,0,10.271297,0.87315816,0.54947233,0.047675584,0.12684184,0.45052767,0.079166263,259.08994,163.04349,14.146651,37.637447,133.6839,23.490797,1.897,-1.897,1.897,-1.897,0.11439114,0.18924618,0.87315816,0.54947233,0.047675584,0.12684184,0.45052767,0.079166263,259.08994,163.04349,14.146651,37.637447,133.6839,23.490797,0.11439114,0.18924618,16.467455,7.4861112,3.6651394,12.740485,5.7193294,2.7734706,3.1681318,46.399101,22.140898,8.9372025,3,0,0,2,13,18.842079,0,0,9.4210396,194.97969,43.777981,13.566921,3.0446,36.385113,52.990814,0,0,5.513495,0.69307917,0,158.78867,2.3471277,63.632656,8.7178497,0,71.487701,0.69307917,18.347479,17.888229,179.71492,0,32.21954,72.199997,0.80230165,296.72739,406.8046,3.0840001,7.0453205,-169.09264,-1141.0056,106.73063,-8.6068201,8.6068201,-0.65737998,61.723045,15.319364,2.9959557,38.508053,0.01511276,-3.1766803,-1.0176005,5.3039651,0.25898361,3.5941536,35.512096,6.6612244,-170.9711,-1140.2153,42.807892,-8.9992104,8.9992104,-0.39401001,0.69814229,5189.9834,3.9876885,7.4253306,-153.05765,-1111.2146,81.589523,-9.0763502,9.0763502,-0.90157002,562.5368,296.22083,266.31598,506.2641,56.272717,561.93091,505.20145,29.904846,56.729492,0.52658033,0.47341967,0.89996618,0.10003383,0.99892288,0.89807707,329.93707,1.0942595,0.082294442,3.8014638,1.9102563,1.0905262,298.26562
mol3024,FC(F)(F)c1[nH0][nH]c2OC(N)=C(C#N)C(c21)c1ccc(OC)cc1,204,10,0.5,1,5,3.0880606,8.9175062,1204,42,11,35,68.112915,1.9460832,11,6,0.16216215,11,37,1,6,0.16216215,24,1,12.308919,8.3867512,6.7344556,3.9373927,0,336.27298,24,0,0,15,0,3,0,4,2,0,0,26,17.482763,9.654336,11.362721,5.3299165,0,0.43739632,5.7004399,130,1.8577434,2.2228138,-2.2228138,0.19628309,0.1565188,31.471582,60.824268,30.187557,28.268095,0,0,9.0455017,26.718348,24.509808,0,62.889435,0,13.030231,2.503756,0.91508168,0.4479261,0.053667516,0.08491832,0.5520739,0.031250808,264.86908,129.65158,15.533986,24.579489,159.797,9.0455017,2.223,-2.221,2.223,-2.221,0.19613135,0.15668617,0.91508168,0.4479261,0.053667516,0.08491832,0.5520739,0.031250808,264.86908,129.65158,15.533986,24.579489,159.797,9.0455017,0.19613135,0.15668617,18.781065,7.3188691,3.6183696,13.508033,5.1822443,2.533267,2.9167469,41.409721,20.126278,7.9130592,2,0,0,2,14,27.163528,0,0,27.163528,172.79749,46.064644,0,2.966784,54.896965,16.663008,16.663008,47.661102,9.1278973,43.384045,12.170312,70.572739,0,54.93837,7.5998101,0,114.60248,24.422523,48.198643,32.897186,70.572739,0,35.383869,96.949997,0.8837992,289.44858,380.48575,2.58676,6.8553634,-216.49619,-1389.67,-69.231682,-8.9595699,8.9595699,-0.38292,52.560516,16.493931,-1.4618515,32.747711,0.010067161,-8.9166203,0.2013015,4.7245812,0.45978785,-1.6170752,34.209564,6.19521,-216.05275,-1375.9255,-104.79384,-8.8914404,8.8914404,-0.74826002,0.46229994,3836.7168,3.3777995,6.7799778,-195.19751,-1348.7673,-96.73394,-9.1452904,9.1452904,-0.68663001,508.35419,288.12497,220.2292,469.24512,39.109058,640.50183,489.12906,67.895782,151.37279,0.56677997,0.43322,0.92306733,0.076932698,1.2599519,0.96218163,310.8497,1.224411,0.22511111,2.8283923,1.9214559,1.3419554,274.64062
mol1670,O=C(O)C(c1ccccc1)c1ccccc1,145.5,8,0.5,1,4,2.7296617,7.7256403,423,22,12,28,36.283421,1.2958364,12,4,0.13793103,12,29,1,4,0.13793103,16,0,8.706315,7.850853,5.1151237,4.6873927,0,212.248,16,0,0,14,0,0,0,0,2,0,0,17,11.380469,9.3804693,7.7876935,6.6329932,0,0.56510133,5.0874629,78,1.9821364,1.2550025,-1.2550025,0.21630193,0.26339641,4.2653861,42.653858,0,0,10.324173,14.708499,0,4.4170794,122.54904,0,0,0,13.566921,7.7675405,0.78948194,0.67332077,0.09686365,0.21051808,0.32667923,0.11365443,173.88536,148.30058,21.334461,46.367134,71.95192,25.032671,1.255,-1.255,1.255,-1.255,0.21593626,0.26374501,0.78948194,0.67332077,0.09686365,0.21051808,0.32667923,0.11365443,173.88536,148.30058,21.334461,46.367134,71.95192,25.032671,0.21593626,0.26374501,12.456747,6.0743804,3.25,8.4477739,4.0011735,2.0941439,2.1125631,34.245518,14.076484,6.4119501,2,0,0,2,13,0,0,0,0,164.71057,14.708499,27.133842,2.9031,0,7.7454643,23.862217,25.385227,6.37115,0,4.4107962,176.43184,0,0,6.23628,23.862217,0,25.385227,10.781946,0,176.43184,7.7454643,0,37.299999,0.7018708,220.2525,302.40323,3.316,4.530117,-112.65817,-662.67188,-36.111252,-9.6200705,9.6200705,-0.13869999,41.667183,2.6172202,0.68221563,34.52216,0.061503664,-3.6322863,0.54136306,4.3111725,0.34852383,-0.38623852,33.839947,4.3918552,-112.87636,-657.27405,-31.220221,-9.4512596,9.4512596,-0.28222001,0.67125976,1743.5535,2.8661296,4.3711801,-105.39438,-649.62061,-38.111149,-9.7430401,9.7430401,-0.25161999,424.42072,221.84782,202.57289,341.80835,82.612381,278.41901,254.22899,19.274927,24.190035,0.52270734,0.47729266,0.80535263,0.19464739,0.65599769,0.5990023,240.27986,0.97690552,0.26981002,2.5416834,1.4328481,1.3202327,217.26562
mol1058,Brc1ccc(cc1)C=NO,118,7,0.42857143,0.75,4,2.4925668,6.2827125,127,10,6,16,28.838741,1.8024213,6,2,0.125,6,16,1,3,0.1875,9,0,6.7451396,3.8867514,3.5502217,2.1100423,0,200.035,10,0,1,7,0,0,0,1,1,0,0,10,7.3973413,4.6902347,4.8256984,3.0412414,0,0.72192812,4.321928,44,2.1773739,0.66263437,-0.66263437,0.37217036,0.40132487,2.2522078,38.072845,0,0,10.324173,0,0,26.718348,68.134659,10.885262,0,0,11.166143,0,0.8717407,0.69771338,0.066642202,0.12825933,0.30228665,0.061617121,146.06332,116.90441,11.166143,21.490316,50.649227,10.324173,0.66299999,-0.662,0.66299999,-0.662,0.37254903,0.4018127,0.8717407,0.69771338,0.066642202,0.12825933,0.30228665,0.061617121,146.06332,116.90441,11.166143,21.490316,50.649227,10.324173,0.37254903,0.4018127,8.1000004,4,2.6508875,7.3404922,3.5813148,2.3499849,2.6288612,21.272758,7.8492422,4.3905101,2,0,0,1,8,10.885262,0,0,0,131.61908,0,16.965525,2.3304999,0,0,42.818459,0,3.185575,19.399862,0,73.627838,0,45.954094,4.5088801,0,19.399862,25.604103,3.185575,3.0551045,70.572739,0,63.168449,32.59,1.0045413,167.55363,199.13071,2.8770001,0.93066591,-80.557289,-327.7991,29.556549,-9.3118696,9.3118696,-0.54493999,21.173269,1.4598024,0.27896526,18.156092,0.00020199893,-2.7019842,0.38696462,1.1685299,0.039329991,0.0016787237,17.877125,0.83501434,-80.454674,-327.1265,18.343439,-9.30931,9.30931,-0.65319997,0.099009261,1710.4796,2.9241924,0.75550908,-74.974167,-318.99152,38.43153,-9.5050802,9.5050802,-0.63173002,344.67374,141.88515,202.7886,285.02802,59.645733,94.069847,134.24606,60.903461,40.176205,0.41165057,0.58834946,0.82695019,0.17304982,0.27292433,0.38948733,175.32948,1.3281709,1.0398086e-05,2.3922603,1.3175864,0.0077140979,150.60938
mol1889,O=C(N)C(C#N)=Cc1ccccc1,155,7,0.42857143,0.75,4,2.6887708,7.0866213,262,15,6,21,33.019386,1.5723517,8,4,0.19047619,6,21,2,5,0.23809524,12,1,6.896914,5.4641018,3.7044399,2.9880338,0,172.187,13,0,0,10,0,0,0,2,1,0,0,13,9.681798,6.6817985,6.236382,4.3745747,0,0.6193822,4.7004399,58,2.3003802,1.1718655,-1.1718655,0.22171241,0.31171432,0,25.592316,22.508045,17.238026,0,12.949531,0,14.463444,61.274521,0,17.742489,0,13.566921,6.6511192,0.82723999,0.59222156,0.10530975,0.17275999,0.40777844,0.067450248,158.81885,113.69849,20.21804,33.167572,78.287918,12.949531,1.173,-1.173,1.173,-1.173,0.22165388,0.31116796,0.82723999,0.59222156,0.10530975,0.17275999,0.40777844,0.067450248,158.81885,113.69849,20.21804,33.167572,78.287918,12.949531,0.22165388,0.31116796,11.076923,5.671875,3.7037036,6.8556819,3.3511446,2.102371,1.7672601,25.936344,9.7036562,5.0940285,2,0,0,1,9,31.30941,0,0,17.742489,119.56755,12.949531,0,1.078884,32.897186,5.2587838,23.862217,47.661102,3.185575,3.185575,0,88.215919,17.643185,0,4.9226398,23.862217,31.059357,0,22.972897,32.897186,88.215919,22.901968,0,66.879997,0.72488785,191.9864,237.53604,0.89899999,2.6019619,-92.073914,-459.60812,35.180489,-9.6734695,9.6734695,-0.68496001,34.86134,4.409596,-1.4473307,18.839319,0.015319924,-5.2144542,0.2617093,1.3764316,0.42155755,9.9589634,20.28665,4.0590744,-92.208679,-456.09641,32.995682,-9.6862202,9.6862202,-0.67699999,0.28392789,1258.9395,2.7039723,2.8858709,-83.444778,-445.80975,40.169312,-9.8027897,9.8027897,-0.83506,378.13074,205.79872,172.33203,334.87796,43.252769,241.4019,202.14546,33.466694,39.256432,0.54425281,0.45574719,0.88561422,0.11438575,0.63840854,0.53459144,201.33968,1.0102648,0.10007322,2.5266929,1.3761069,0.79930294,170.4375
mol951,Clc1ccc(cc1)C=1Sc2[nH0][nH0]c([nH0]2N=1)c1ccc(OCC)cc1,113,15,0.46666667,0.875,8,3.5411766,8.8386154,1453,36,17,37,67.157188,1.8150592,13,5,0.125,17,40,1,5,0.125,22,0,14.38165,9.8259087,8.6523657,4.8498411,0,356.83701,24,0,0,17,1,0,0,4,1,0,1,27,16.518297,11.405413,11.741515,6.6397595,0,0.44886449,5.7548876,130,1.3069896,1.4287194,-1.4287194,0.15297598,0.24144967,21.732985,66.063675,8.6756124,11.190562,13.166624,0,0,112.03772,54.091755,18.842079,9.4210396,0,0,2.503756,0.95067954,0.61970526,0.0078802416,0.049320452,0.38029474,0.041440211,302.05542,196.89635,2.503756,15.670381,120.82945,13.166624,1.426,-1.4299999,1.426,-1.4299999,0.15357643,0.24125874,0.95067954,0.61970526,0.0078802416,0.049320452,0.38029474,0.041440211,302.05542,196.89635,2.503756,15.670381,120.82945,13.166624,0.15357643,0.24125874,17.415638,7.7091413,3.7588758,13.640692,5.9695196,2.8867803,3.3928492,48.870308,22.127691,9.6893368,3,0,0,0,15,28.263119,0,0,0,236.21426,43.995075,0,4.1111002,10.999887,36.224491,0,20.926258,3.185575,17.356087,0,150.15958,0,109.93763,9.6211996,0,62.76548,0.69307917,8.4290028,9.014102,141.14548,22.048164,104.6942,52.299999,0.82633239,317.7258,431.83228,4.9809999,3.2465961,-176.37009,-1155.1599,141.81302,-8.5541496,8.5541496,-1.39579,66.215317,21.53121,0.13855733,41.557362,0.0017827598,-0.48675567,0.74295944,5.0232773,0.24499679,-2.6412716,41.418804,3.1201403,-177.30672,-1150.0398,78.91819,-8.7734699,8.7734699,-1.49784,0.21635319,7880.5415,4.6994076,4.2007747,-158.53014,-1124.2932,119.31501,-8.7946596,8.7946596,-1.74027,604.07745,280.38434,323.69312,582.80725,21.27017,399.82803,462.88116,43.308792,63.053112,0.46415293,0.53584707,0.96478897,0.035211001,0.6618821,0.76626128,346.67621,1.1013488,0.0045932573,4.6031222,1.9335377,0.31197006,324
mol2855,[I-].[nH0+]1(C)c(C)ccc2ccccc12,195,6,1,0,0,2.2885394,6.885026,178,18,10,25,35.023106,1.4009243,12,2,0.079999998,11,25,0,2,0.079999998,14,0,9.9467783,6.9641018,4.1324611,3.2380338,0,285.12799,13,0,0,11,0,0,1,1,0,0,0,13,8.552042,7.9746914,5.7876935,4.5436769,0,0.6193822,4.7004399,62,3.9348379e-08,1.4044745,-1.4044745,0.15297835,0.71201009,58.262184,38.388474,23.238689,6.6995511,6.6995511,0,0,24.509808,24.509808,0,0,0,0,58.088055,0.73049647,0.4455466,0.24163474,0.26950353,0.55445343,0.0278688,175.60852,107.10767,58.088055,64.787605,133.28845,6.6995511,1.405,-1.404,1.405,-1.404,0.15302491,0.71225071,0.73049647,0.4455466,0.24163474,0.26950353,0.55445343,0.0278688,175.60852,107.10767,58.088055,64.787605,133.28845,6.6995511,0.15302491,0.71225071,11.076923,4.4814816,2.0833333,10.335423,4.1555953,1.9217147,3.3038335,33.811516,15.098484,6.760756,0,1,1,0,9,0,58.088055,0,0,160.36742,13.399102,0,-0.66408002,71.770172,0,0,0,2.7567475,0,0,110.57621,0,66.223206,5.0142002,71.770172,0,0,2.7567475,4.7171016,105.85911,0,66.223206,3.8800001,0.99071622,240.39612,287.79987,4.7789998,2.0885243,-92.222481,-514.54999,67.550278,-8.0479097,8.0479097,-0.22381,38.248013,2.7053742,-4.0486927,29.524874,0.00070584199,-43.511463,0.65281004,4.8287249,2.5045366,0.53552371,33.573566,1.7056345,-92.073891,-512.31378,66.864899,-8.2729502,8.2729502,-0.32549,4.2220178,2075.8547,2.6982274,11.845003,-84.076569,-490.59924,48.768742,-5.65204,5.65204,-2.3575799,420.57968,258.68677,161.89291,315.71405,104.86563,363.4549,227.29765,96.793831,136.15723,0.61507195,0.38492808,0.75066406,0.24933594,0.86417609,0.54043901,252.46637,1.3072706,0.14090176,2.3369226,1.6349349,0.87720788,218.10938
mol3231,O(C)c1ccc(cc1)C=Nc1ccc(cc1)c1ccc(N=Nc2ccccc2)cc1,214.5,21,0.47619048,0.90909094,11,4.1082821,9.447114,3263,42,24,51,70.088707,1.3742883,21,7,0.12962963,24,54,2,9,0.16666667,28,0,16.642195,14.892304,9.6548519,7.9134603,0,391.474,30,0,0,26,0,0,0,3,1,0,0,33,20.597801,17.769375,14.797157,11.457058,0,0.37824166,6.044394,152,1.0653536,1.7049396,-1.7049396,0.050560951,0.20406114,41.743572,118.13028,0,0,0,0,0,104.66485,110.29414,18.842079,0,0,5.6825762,2.503756,0.97962898,0.60216653,0.020371042,0.020371042,0.39783347,0,393.67493,241.9874,8.1863317,8.1863317,159.87386,0,1.7029999,-1.7079999,1.7029999,-1.7079999,0.050499119,0.20374708,0.97962898,0.60216653,0.020371042,0.020371042,0.39783347,0,393.67493,241.9874,8.1863317,8.1863317,159.87386,0,0.050499119,0.20374708,23.168043,12.296376,7.2592592,15.350222,8.0207996,4.6828885,4.1040349,63.864655,27.513348,12.1607,3,0,0,0,22,24.524654,0,0,0,331.32797,31.060928,0,7.5282001,10.999887,0,17.214357,0,3.185575,85.495415,0,306.3053,0,13.513671,12.2744,0,61.111431,0,8.4290028,14.641393,299.93414,0,52.598225,46.310001,0.69072676,401.86124,566.75671,7.46,3.0662699,-197.52148,-1423.5599,145.09602,-8.8105602,8.8105602,-0.49827,98.551071,9.2192879,-1.7484651,69.187111,0.027555192,-1.1720605,0.12055697,6.1155767,0.63348085,13.880983,70.935577,3.024509,-197.7809,-1417.3389,116.82433,-8.8454304,8.8454304,-0.50462002,0.62613684,17562.252,6.6978998,2.6685276,-181.28714,-1396.3253,127.02811,-8.9307899,8.9307899,-0.57743001,752.80206,445.00037,307.80173,736.90454,15.897561,757.83557,525.72534,137.19862,232.11024,0.59112531,0.40887469,0.97888213,0.021117849,1.0066863,0.698358,442.03244,0.98090732,0.020044275,6.9089093,1.223869,0.97814822,399.09375
mol3109,O1CCOC11CCC2(C)C(=CCC3C4CCC(OCCC)C4(C)CCC32)C1,209,14,0.5,1,7,3.4265802,9.203743,1743,54,0,65,77.238678,1.1882873,38,6,0.086956523,0,69,1,6,0.086956523,68,0,17.596777,16.372032,11.597458,10.087482,0,374.565,27,0,0,24,0,0,0,0,3,0,0,31,18.70046,16.57914,13.007532,10.392178,0,0.41972107,5.9541965,160,1.3454741,1.7573448,-1.7573448,0.098891445,0.21396777,160.31551,68.930603,0,1.1085443,0,0,0,60.909191,70.706474,0,0,0,0,7.5112681,0.97967076,0.37654632,0.020329209,0.020329209,0.62345368,0,361.97031,139.12694,7.5112681,7.5112681,230.35464,0,1.757,-1.76,1.757,-1.76,0.099032439,0.21363637,0.97967076,0.37654632,0.020329209,0.020329209,0.62345368,0,361.97031,139.12694,7.5112681,7.5112681,230.35464,0,0.099032439,0.21363637,18.992716,6.7680135,2.8102834,18.435507,6.5616908,2.7222264,4.4802999,69.984131,47.289867,10.695879,3,0,0,0,24,7.5112681,0,0,0,330.88693,0,0,5.4875002,0,0,39.468311,62.778774,13.232388,3.185575,0,17.643185,169.81564,99.978043,10.6369,32.999664,0,13.232388,9.6542244,0,187.45883,62.778774,99.978043,27.690001,0.67271203,369.4816,556.7984,5.3990002,0.42687821,-197.7178,-1814.6471,-163.7133,-9.1307697,9.1307697,1.28334,96.261742,21.497124,-1.6304625,45.739685,0.073750287,-3.7431445,0.30978701,9.6509447,0.374715,18.990446,47.370148,0.39281166,-198.36562,-1782.3832,-113.49382,-9.5201998,9.5201998,0.83945,0.17887203,6949.5688,4.3074012,0.44274032,-186.9953,-1791.4288,-148.57768,-9.3129597,9.3129597,1.1228499,635.63031,528.33838,107.29189,616.70673,18.923529,928.29059,188.83372,421.04651,739.45685,0.83120394,0.16879606,0.97022873,0.029771283,1.4604254,0.29708108,422.30103,0.93655884,0.1117153,4.1451707,1.5627903,1.3854752,399.9375
mol3925,O=C(N1c2cc3CCC(N(c3cc2CCC1C)C(=O)c1ccccc1)C)c1ccccc1,269.5,15,0.46666667,0.875,8,3.5858998,9.7205372,2814,59,18,60,81.201561,1.3533593,28,6,0.09375,18,64,2,6,0.09375,44,0,18.622255,16.911331,11.473445,9.6543713,0,424.54398,32,0,0,28,0,0,0,2,2,0,0,36,22.241911,19.087212,15.541714,12.387013,0,0.36708876,6.1699252,176,1.3214916,2.0106125,-2.0106125,0.1288837,0.15176465,83.823509,59.715405,0,0,0,25.899061,0,150.24712,73.529427,0,0,0,27.133842,0,0.8738358,0.5969106,0.064550847,0.12616418,0.40308943,0.061613332,367.31546,250.91037,27.133842,53.032902,169.43797,25.899061,2.0139999,-2.01,2.0139999,-2.01,0.12859981,0.1517413,0.8738358,0.5969106,0.064550847,0.12616418,0.40308943,0.061613332,367.31546,250.91037,27.133842,53.032902,169.43797,25.899061,0.12859981,0.1517413,23.728395,10.318048,4.7662525,17.654928,7.5986524,3.4847093,4.1923018,71.754204,36.485798,12.747829,2,0,0,0,24,27.133842,0,0,0,333.98608,39.298164,0,5.6495399,6.2486277,10.517568,7.9639373,0,60.466732,37.736813,0,211.71822,37.736813,72.165527,12.8511,47.724434,0,6.2486277,20.706238,5.513495,287.19183,10.517568,66.652031,40.619999,0.69202495,420.34836,613.48077,5.9000001,0.086735226,-217.85779,-1924.2894,17.09832,-8.1399097,8.1399097,0.029859999,127.9397,10.285966,-1.2958043,81.501595,0.24645822,1.3406883,2.7938716,11.20457,0.33825547,21.907238,82.797401,0.13197728,-218.2682,-1908.7552,32.083141,-8.5907097,8.5907097,-0.15783,0.012354684,9948.8047,4.8408775,0.10995908,-202.09727,-1892.3518,-8.4367599,-8.1483202,8.1483202,-0.12995,708.83673,437.80142,271.03531,658.58295,50.253777,881.73206,544.78094,166.76613,336.95111,0.61763364,0.38236633,0.92910385,0.070896126,1.2439142,0.76855636,450.07816,0.98756278,0.066835374,4.746325,1.7532208,1.2270455,429.89062
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mol2641,N=C1N(N)C=Nc2[nH0]([nH0]cc21)C,185,6,0.5,1,3,2.2575951,6.8881464,175,18,5,20,31.419012,1.5709506,8,2,0.095238097,5,21,2,3,0.14285715,14,0,6.520905,3.6547005,3.3895047,0.78867513,1,164.172,12,0,0,6,0,0,0,6,0,0,0,13,8.7151785,4.1462646,5.6983771,1.0749149,0,0.68129086,4.7004399,64,2.1161771,1.4150703,-1.4150703,0.13310458,0.19907039,36.034847,23.219841,42.740337,31.000139,0,0,0,0,0,0,9.4210396,16.072159,12.196804,0,0.83437949,0.22081593,0.16562051,0.16562051,0.7791841,0,142.4162,37.690002,28.268963,28.268963,132.99516,0,1.413,-1.415,1.413,-1.415,0.13305025,0.19929329,0.83437949,0.22081593,0.16562051,0.16562051,0.7791841,0,142.4162,37.690002,28.268963,28.268963,132.99516,0,0.13305025,0.19929329,8.5917158,3.0470915,1.3313609,5.6072483,1.9013158,0.80159026,0.88842916,22.494345,12.045656,4.1055927,4,0,0,2,4,15.103616,0,0,0,81.198021,22.381124,39.223442,-0.04623,32.774666,23.769291,16.78553,0,3.185575,16.78553,0,48.886322,0,35.225109,4.4496102,0,38.226898,31.671967,3.185575,35.102585,17.214357,2.3279202,49.682716,83.290001,0.81124568,170.68517,202.37025,-0.67400002,1.1128728,-91.754967,-463.48346,150.47089,-8.8546,8.8546,-0.30278999,25.425373,6.3494501,-0.81573087,16.872561,0.004031362,-4.5518947,0.2607547,1.191511,0.83943802,0.74706447,17.688292,1.0241103,-91.987648,-464.17267,99.107071,-9.0784502,9.0784502,-0.42951,0.21371463,893.02179,2.3322842,1.0544672,-78.268013,-442.32272,107.88464,-8.8089705,8.8089705,-0.51741999,335.65796,261.36182,74.29612,280.95285,54.705101,369.30426,105.12901,187.0657,264.17526,0.77865529,0.22134474,0.83702129,0.16297871,1.1002399,0.3132028,177.39995,1.0779735,0.023986323,2.3657446,1.494195,0.36639515,152.29688
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mol2805,O=C(OC1(CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1)C(=O)C)C,192.5,12,0.5,1,6,3.3152752,9.2247419,1680,57,0,63,78.409409,1.2445939,36,8,0.12121212,0,66,2,8,0.12121212,64,0,17.42267,15.750712,11.009766,9.93507,1,376.53699,27,0,0,23,0,0,0,0,4,0,0,30,19.61252,15.905413,12.622298,10.128447,0,0.41024774,5.9068904,158,1.573319,1.8673016,-1.8673016,0.13920859,0.20952088,163.7708,9.1703148,0,8.458519,10.324173,14.708499,0,97.059494,37.495354,0,0,0,27.133842,10.271297,0.83499187,0.45444897,0.098852798,0.16500814,0.545551,0.066155344,315.9545,171.95999,37.40514,62.437809,206.43231,25.032671,1.872,-1.8660001,1.872,-1.8660001,0.1388889,0.20953912,0.83499187,0.45444897,0.098852798,0.16500814,0.545551,0.066155344,315.9545,171.95999,37.40514,62.437809,206.43231,25.032671,0.1388889,0.20953912,20.280001,6.7680135,2.970839,18.924694,6.2982693,2.7589812,4.4145484,67.692551,43.18745,10.438833,3,0,0,1,21,27.133842,0,0,0,277.20294,25.670774,13.566921,4.2809,25.385227,13.433075,65.19297,0,17.643185,0,0,0,169.81564,133.30406,10.29118,58.724319,25.385227,17.643185,6.4686494,0,169.81564,13.433075,133.30406,63.599998,0.69507152,378.3923,541.72406,4.5700002,3.1623867,-204.88457,-1869.1017,-212.72205,-10.051,10.051,0.61601001,108.78497,26.690062,-2.8968303,49.549278,0.061148152,-1.0934095,0.55770874,11.609429,0.22546169,20.317345,52.44611,2.5107977,-205.54242,-1827.7557,-143.29494,-10.5865,10.5865,0.56006998,0.68095446,6022.4531,3.99929,2.8403425,-193.28075,-1838.7229,-202.23572,-10.27314,10.27314,0.55290997,600.10773,456.26495,143.84277,515.86877,84.238937,854.12799,268.41061,312.42215,585.71735,0.76030505,0.23969492,0.85962695,0.14037304,1.4232911,0.44727075,405.83868,0.96803916,0.12587155,3.6853368,1.5994473,1.3074979,388.96875
mol2992,Clc1cccc(NN=C2C(=O)N(C)C(=O)N(C)C2=O)c1,202,10,0.5,1,5,3.1338835,8.3435755,831,33,6,31,59.7519,1.9274807,11,4,0.125,6,32,4,5,0.15625,22,0,11.50968,7.309401,5.9867544,2.3213673,0,294.698,20,0,0,12,1,0,0,4,3,0,0,21,14.861443,8.2925291,9.4135914,3.2996597,0,0.48464775,5.3923173,102,1.9091986,1.9180201,-1.9180201,0.17427896,0.13816699,83.288994,17.061544,0,8.6190128,6.6995511,25.899061,17.440542,36.764713,41.836849,0,13.296394,13.566921,27.133842,0,0.68882853,0.45471653,0.13957383,0.3111715,0.54528344,0.17159767,200.86751,132.59872,40.700764,90.739922,159.0087,50.039154,1.92,-1.9170001,1.92,-1.9170001,0.17395833,0.13823684,0.68882853,0.45471653,0.13957383,0.3111715,0.54528344,0.17159767,200.86751,132.59872,40.700764,90.739922,159.0087,50.039154,0.17395833,0.13823684,16.371881,6.8400002,3.6213019,12.795134,5.2710114,2.7619994,3.3721647,37.440723,19.939278,7.2518654,4,0,0,1,8,50.121803,0,0,9.4210396,165.1346,56.738708,0,1.1846,0,42.241127,47.724434,0,0,82.457382,0,74.073341,0,65.767609,7.3785701,71.586647,22.911634,0,0,24.145582,70.572739,18.104271,104.94302,82.080002,0.86225957,291.60742,341.77411,1.2130001,2.0450099,-166.88611,-986.87683,-19.225071,-9.2863703,9.2863703,-1.15544,50.884212,12.48163,-3.3981488,37.804882,0.053173006,-2.1789804,0.29591322,2.5744197,2.2718151,-2.3258061,41.203033,0.23347163,-166.44005,-983.70026,-42.91671,-9.38729,9.38729,-1.13117,0.25629097,4570.1743,3.938019,2.5147982,-149.0388,-959.76587,-53.046009,-9.1830702,9.1830702,-1.2853,499.39996,284.33774,215.06221,384.05252,115.34745,545.92847,412.27426,69.275536,133.65421,0.56935877,0.43064123,0.76902789,0.23097208,1.0931689,0.82553923,284.93652,1.1839719,0.01579505,3.6036713,1.822209,0.45290348,248.90625
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mol412,Brc1cccc2CC(=O)c21,82.199997,5,0.40000001,0.66666669,3,2.0690141,6.3412924,108,12,6,15,22.993719,1.5329145,5,0,0,6,16,1,0,0,9,0,6.811367,4.4391575,3.8872283,2.7011237,0,197.03099,10,0,1,8,0,0,0,0,1,0,0,11,7.1378284,5.1378284,4.7876935,3.6329932,0,0.76016748,4.4594316,54,2.0546129,0.53451413,-0.53451413,0.31576172,0.54566336,21.692833,12.796158,0,8.458519,0,0,0,58.088291,24.509808,0,0,0,13.566921,0,0.90247518,0.69127506,0.097524792,0.097524792,0.30872497,0,125.54561,96.165024,13.566921,13.566921,42.94751,0,0.53399998,-0.53399998,0.53399998,-0.53399998,0.31647941,0.54681647,0.90247518,0.69127506,0.097524792,0.097524792,0.30872497,0,125.54561,96.165024,13.566921,13.566921,42.94751,0,0.31647941,0.54681647,6.6942148,2.25,0.92561984,6.0665226,2.0144897,0.82055259,1.2220947,21.265965,7.714035,4.2864084,1,0,0,0,8,13.566921,0,0,0,113.52811,8.458519,0,2.2611699,0,5.6876111,0,0,30.233366,18.868406,0,55.984657,0,45.954094,4.29005,23.862217,0,0,6.37115,3.0551045,71.797958,5.6876111,45.954094,17.07,1.015631,139.11253,193.99861,2.335,3.7167313,-76.515831,-318.4342,40.18996,-9.9062996,9.9062996,-0.66854,32.764404,19.410685,0.052411769,14.399148,3.7629739e-05,-2.2750287,-3.4023952,2.6586444,0.0068507623,-0.30171555,14.346736,3.6036706,-76.392662,-318.45056,17.224199,-9.8569603,9.8569603,-0.73311001,0.71825284,959.3465,2.206584,3.2905164,-72.419853,-311.9187,31.46217,-10.00209,10.00209,-0.67151999,325.0173,148.61977,176.39755,293.51221,31.505117,79.362953,94.196289,27.777784,14.833337,0.45726722,0.54273278,0.90306634,0.096933655,0.24418069,0.2898193,164.77628,1.3268081,0.030829884,1.8581433,1.4841204,0.32626098,148.5
mol1267,O=C(N)NN=C(C)CCc1ccc2CCC(Nc2c1)C,128,12,0.5,1,6,3.4179161,8.3026333,947,26,6,42,61.766476,1.4706304,22,8,0.18604651,6,43,2,9,0.20930232,35,0,12.070641,9.6378279,7.0129805,5.2842927,1,274.36798,20,0,0,15,0,0,0,4,1,0,0,21,14.53517,10.413849,9.5417137,6.2540202,0,0.48464775,5.3923173,98,1.6706858,1.6839379,-1.6839379,0.19815588,0.20822115,80.525856,12.796158,8.6190128,25.857038,0,0,17.440542,88.972588,24.509808,0,9.4210396,17.442276,0.13689101,6.6511192,0.85747343,0.50324094,0.08287476,0.14252658,0.49675906,0.059651822,250.70151,147.13373,24.230286,41.67083,145.2386,17.440542,1.682,-1.684,1.682,-1.684,0.19857313,0.2084323,0.85747343,0.50324094,0.08287476,0.14252658,0.49675906,0.059651822,250.70151,147.13373,24.230286,41.67083,145.2386,17.440542,0.19857313,0.2084323,16.371881,7.8520408,5.3789062,13.108497,6.2080026,4.213501,4.0688791,46.271446,25.668554,7.9277778,2,0,0,3,12,22.987961,0,0,32.846104,180.59299,30.839645,0,2.40994,50.785416,25.597454,3.9819686,0,6.37115,54.399818,0,52.929554,37.736813,93.270996,8.1996803,23.862217,16.663008,17.888229,10.353119,53.664684,128.40317,7.5867038,66.652031,79.510002,0.70009565,292.37234,391.90073,1.915,4.7869601,-146.21832,-975.43866,-3.4581101,-8.0984802,8.0984802,0.51564997,49.922321,12.694021,-7.3076849,27.33131,0.051119361,-1.7320557,0.49896967,2.8630774,1.1147964,6.4838219,34.638996,4.3553767,-146.60396,-970.68542,-3.3570001,-8.2875099,8.2875099,0.17248,0.48425806,5426.7832,4.4473829,5.1043181,-132.66225,-953.89142,-7.8278599,-8.0363102,8.0363102,0.2976,549.42639,387.26926,162.15714,471.90295,77.523453,651.3869,273.0726,225.11214,378.3143,0.70486104,0.29513896,0.85890108,0.14109889,1.1855763,0.49701399,325.05957,0.95922387,0.036179423,4.2091222,1.5844764,0.80061245,286.03125
mol2911,O=C(OC1OC(CO)C(O)C(O)C1O)C1(C)CCCC2(C)C3CCC4CC3(CC4(OC3OC(CO)C(O)C(O)C3O)CO)CCC12,198,19,0.47368422,0.89999998,10,4.0095162,10.754057,7632,102,0,98,138.51573,1.4134258,52,19,0.18446602,0,103,1,19,0.18446602,102,0,26.556999,20.490835,16.808868,12.284406,1,660.75397,46,0,0,32,0,0,0,0,14,0,0,51,33.396614,20.568186,21.697145,12.323081,0,0.2787188,6.6724253,266,1.2139686,5.658246,-5.658246,0.047843855,0.069344133,115.16542,113.10005,39.239429,22.309816,92.917557,14.708499,0,69.610504,46.196667,0,0,0,16.070677,77.419128,0.66852921,0.34495461,0.15408602,0.33147082,0.65504539,0.17738479,405.62189,209.29698,93.489807,201.11586,397.44077,107.62605,5.6659999,-5.6560001,5.6659999,-5.6560001,0.047829155,0.069306932,0.66852921,0.34495461,0.15408602,0.33147082,0.65504539,0.17738479,405.62189,209.29698,93.489807,201.11586,397.44077,107.62605,0.047829155,0.069306932,35.813148,12.956573,5.5931201,35.106773,12.695292,5.4786186,9.6889286,102.22124,65.468765,15.713139,13,0,0,9,31,21.07819,0,0,0,370.97955,17.212255,122.10229,-1.71,228.46704,7.7454643,136.66397,62.778774,13.232388,0,0,0,169.81564,66.652031,15.51982,67.861771,228.46704,13.232388,68.8022,0,169.81564,70.524239,66.652031,236.06,0.7934339,606.73773,832.77759,-0.995,3.8481369,-403.44485,-4501.6685,-664.03857,-9.0255299,9.0255299,0.56994998,371.4064,137.74586,8.1688919,124.17599,0.010813278,-6.2323785,2.6907742,37.226696,5.2623715,69.556252,116.0071,6.1236372,-404.75928,-4418.5903,-413.11691,-9.6930199,9.6930199,1.01735,1.8041362,17209.416,5.1034417,5.536406,-377.54999,-4431.5376,-594.86713,-9.0686903,9.0686903,0.49987,848.00165,630.19873,217.80289,531.14313,316.85852,3570.7061,1231.8931,412.39587,2338.813,0.74315745,0.25684252,0.62634677,0.3736532,4.2107301,1.4527013,623.80853,1.1139628,0.1341798,4.2014546,2.5511942,1.5390164,593.15625
mol280,O=C(Cc1ccccc1)c1ccc(OC)c(OC)c1,73,11,0.45454547,0.83333331,6,3.2052441,8.183238,756,27,12,35,46.77002,1.3362862,16,7,0.19444445,12,36,1,7,0.19444445,23,0,11.050653,9.8259087,6.0346932,4.6058245,0,256.30099,19,0,0,16,0,0,0,0,3,0,0,20,13.664926,11.250712,9.2407131,6.432653,0,0.5023343,5.321928,92,1.8100687,1.41913,-1.41913,0.11803862,0.24334706,69.435936,59.715405,16.917038,8.458519,0,0,0,38.973251,61.274521,0,0,0,13.566921,5.0075121,0.93204868,0.4346903,0.067951322,0.067951322,0.5653097,0,254.77467,118.8222,18.574432,18.574432,154.5269,0,1.42,-1.418,1.42,-1.418,0.11830986,0.24330042,0.93204868,0.4346903,0.067951322,0.067951322,0.5653097,0,254.77467,118.8222,18.574432,18.574432,154.5269,0,0.11830986,0.24330042,15.39,7.6952662,4.2314048,11.162408,5.4727874,2.9632921,3.2152362,41.234688,22.281313,7.5520701,1,0,0,0,13,13.566921,0,0,0,218.01039,30.38307,0,3.1291699,21.999775,5.6876111,0,0,30.233366,89.636139,0,141.14548,0,10.486856,7.4022498,23.862217,21.999775,0,16.858006,0,160.01389,5.6876111,70.767738,35.529999,0.70400345,273.34912,364.06213,3.2077401,2.8517115,-140.00899,-865.53748,-58.450459,-9.0619097,9.0619097,-0.35262999,70.929558,13.775662,2.0012486,47.470779,0.031439643,-4.0629778,1.487721,3.8934672,0.22150409,4.2704864,45.469532,2.2137358,-140.37773,-857.12415,-60.338219,-9.0048399,9.0048399,-0.43346,0.26399469,3912.9248,3.9072895,2.6465666,-131.04111,-850.48242,-58.699829,-9.1720896,9.1720896,-0.40395999,512.64893,353.33871,159.31021,479.30017,33.348759,501.74097,225.90189,194.0285,275.83908,0.68924111,0.31075889,0.93494815,0.065051846,0.97872239,0.44065613,294.51956,0.99922413,0.053905588,4.032516,1.4492368,0.93625242,256.5
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mol2206,S=C1SC(=Cc2ccccc2O)C(=O)N1CN1CCOCC1,166,12,0.5,1,6,3.3245561,8.6135044,1107,32,6,38,68.062996,1.7911315,16,4,0.1,6,40,3,5,0.125,31,0,13.529912,8.9222851,8.2090235,3.6547005,0,336.436,22,0,0,15,0,0,0,2,3,0,2,24,15.526733,9.957819,10.647867,4.7996597,0,0.46637034,5.5849624,114,1.5371445,1.8977673,-1.8977673,0.14031219,0.19878149,56.306408,107.14829,31.384512,0,10.324173,12.949531,0,24.509808,56.52533,0,0,0,13.566921,10.271297,0.85413647,0.3246991,0.073805667,0.14586355,0.6753009,0.072057873,275.87436,104.87335,23.838217,47.111919,218.11292,23.273705,1.895,-1.896,1.895,-1.896,0.1403694,0.19883966,0.85413647,0.3246991,0.073805667,0.14586355,0.6753009,0.072057873,275.87436,104.87335,23.838217,47.111919,218.11292,23.273705,0.1403694,0.19883966,16.84375,7.7134986,4.1103301,15.416777,7.0288429,3.7334998,4.92555,47.474689,27.745312,8.9433498,5,0,0,1,13,47.455189,0,0,0,214.70271,32.059727,13.566921,1.4270999,25.385227,11.507411,34.862103,96.742424,3.185575,1.5507339,0,70.572739,17.643185,82.654999,9.0379801,34.862103,31.633854,0,9.9797373,0,70.572739,119.64439,77.411568,85.099998,0.82430857,322.98627,408.14328,1.809,4.3758492,-169.24911,-1138.6456,-28.06218,-8.7897196,8.7897196,-1.2656,58.630962,12.620481,2.1417503,40.749794,0.088840306,-2.5144329,0.77316886,3.6716373,0.54290771,0.72703797,38.608044,4.8332558,-172.65146,-1136.4668,-47.575829,-9.1855297,9.1855297,-1.01903,0.78045613,5304.9482,3.9709036,4.534389,-156.09177,-1111.4503,-27.10038,-9.0780401,9.0780401,-1.72577,556.79608,396.59119,160.2049,465.63214,91.163948,751.54034,303.74847,236.38631,447.79184,0.71227366,0.28772631,0.83627051,0.1637295,1.3497586,0.54552913,334.59299,1.1232083,0.067545786,4.1794705,1.3729652,1.0862266,299.53125
mol2628,O=C1CC=CCC(=O)CC=CC1,184,7,0.2857143,0.40000001,5,2.5071549,6.8674874,202,14,0,24,31.800268,1.3250113,12,0,0,0,24,4,0,0,20,0,6.9543247,6.1378284,4.1221218,3.7138734,0,164.20399,12,0,0,10,0,0,0,0,2,0,0,12,8.8115549,6.8115549,5.7876935,4.6329932,0,0.65002245,4.5849624,52,2.2247062,0.91534024,-0.91534024,0.15375444,0.3242045,68.928345,17.061544,16.917038,0,0,0,0,0,49.019615,0,0,0,27.133842,0,0.84846538,0.42529485,0.15153459,0.15153459,0.57470512,0,151.92654,76.153458,27.133842,27.133842,102.90692,0,0.91000003,-0.91399997,0.91000003,-0.91399997,0.15494506,0.3249453,0.84846538,0.42529485,0.15153459,0.15153459,0.57470512,0,151.92654,76.153458,27.133842,27.133842,102.90692,0,0.15494506,0.3249453,10.083333,5.6122451,4.5918369,7.3753104,3.9749055,3.1702688,2.4430134,27.205517,15.034484,4.8147302,2,0,0,0,8,27.133842,0,0,0,126.46796,16.917038,0,1.811,0,11.375222,47.724434,0,0,0,0,70.572739,75.473625,0,4.6761999,47.724434,0,0,0,0,146.04636,11.375222,0,34.139999,0.69919854,179.06038,234.84601,0.68800002,0.023895606,-90.436302,-482.34537,-46.599579,-9.8349104,9.8349104,0.66896999,18.210669,14.839911,0.061744411,11.942906,0.034227476,-3.5234663,0.020235086,1.9163728,0.67417514,-10.542985,11.881163,0.28261811,-90.70826,-475.26453,-41.230209,-10.03734,10.03734,0.46173,0.0046668155,856.22272,2.2835026,0.12340584,-84.828651,-472.29657,-45.096771,-9.9819202,9.9819202,0.57314003,348.16177,245.25659,102.9052,293.23926,54.922535,223.18349,94.055351,142.35139,129.12814,0.70443285,0.29556718,0.84224993,0.15775004,0.64103389,0.2701484,189.36345,0.94015527,0.18533494,1.9284159,1.5697482,0.83019352,174.65625
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mol3535,O.[nH0]1cccc2cc3[nH0]cccc3cc12,234,7,1,0,0,2.5695729,7.3165565,279,21,14,25,37.857574,1.514303,10,0,0,16,26,0,0,0,10,0,8.0132294,6.6188021,4.5289955,3.5653841,0,198.22499,15,0,0,12,0,0,0,2,1,0,0,16,9.3804693,7.9662552,6.932653,5.1161566,0,0.59002918,5,76,3.9736427e-08,1.1616322,-1.1616322,0.17667663,0.35335326,37.908909,47.52219,0,0,20.648346,0,0,49.019615,24.509808,0,0,0,11.365152,13.031324,0.77919781,0.48001635,0.11958744,0.22080216,0.51998365,0.10121473,158.96053,97.925903,24.396477,45.044823,106.07944,20.648346,1.16,-1.1619999,1.16,-1.1619999,0.17672414,0.35283992,0.77919781,0.48001635,0.11958744,0.22080216,0.51998365,0.10121473,158.96053,97.925903,24.396477,45.044823,106.07944,20.648346,0.17672414,0.35283992,11.484375,4.8884296,2.24,7.492074,3.08025,1.3714678,1.5384974,30.78993,11.65607,6.0822001,3,0,0,1,10,11.365152,0,0,0,139.86707,13.399102,24.630085,1.9583,39.770565,33.57106,0,0,0,0,0,149.72202,0,0,6.0657802,0,33.57106,0,39.770565,9.4342031,140.28783,0,0,25.780001,0.72073328,204.00534,275.03238,2.3840001,2.4241643,-104.39642,-557.70197,25.93968,-8.5703602,8.5703602,-0.97417003,43.259796,2.6845548,-0.86275315,36.50428,6.0969312e-05,-1.0765127,0.5540908,3.5163696,0.1348418,0.00043820497,37.367035,2.3412614,-104.57082,-556.89227,11.6507,-8.4348297,8.4348297,-0.99014002,0.24891751,2187.6594,3.3220842,2.2210441,-95.099823,-542.59009,20.82373,-8.6583004,8.6583004,-1.1470799,434.88525,287.03006,147.85521,319.68564,115.19963,332.95486,171.80775,139.17485,161.14711,0.66001332,0.33998671,0.73510337,0.2648966,0.7656154,0.39506453,225.07236,0.97280884,0.0038285626,3.6188049,1.3769107,0.22391492,203.76562
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mol1892,OC1(C#C)CCC2C3CCC4CCCCC4(C)C3CCC21C,155,10,0.5,1,5,2.9601152,8.6489973,900,49,0,54,58.525261,1.0838012,32,4,0.070175439,0,57,0,5,0.087719299,56,1,14.405033,13.957819,9.6468754,9.4232693,0,300.48599,22,0,0,21,0,0,0,0,1,0,0,25,15.587576,14.587576,10.445254,9.9452543,0,0.47938794,5.643856,132,1.649637,1.285374,-1.285374,0.16447106,0.2925123,127.96158,0,4.2653861,0,10.324173,0,0,69.610504,70.706474,25.854858,0,0,0,7.7675405,0.94283646,0.54958797,0.024542727,0.057163522,0.45041203,0.032620795,298.3988,173.93938,7.7675405,18.091713,142.55113,10.324173,1.291,-1.285,1.291,-1.285,0.1634392,0.29260701,0.94283646,0.54958797,0.024542727,0.057163522,0.45041203,0.032620795,298.3988,173.93938,7.7675405,18.091713,142.55113,10.324173,0.1634392,0.29260701,15.5232,4.9970255,1.91484,14.581928,4.6794314,1.7890998,3.1015971,59.099377,34.982624,8.987319,1,0,0,1,21,0,0,0,0,270.95294,0,13.566921,4.7835078,25.385227,0,0,17.030573,49.131367,0,0,0,188.68405,66.652031,9.0126801,0,25.385227,17.643185,17.030573,0,188.68405,31.488184,66.652031,20.23,0.64200473,316.49051,468.0433,5.6209998,1.1824272,-149.61391,-1316.339,-40.858669,-10.06493,10.06493,1.6866,94.121864,22.119541,-0.90128088,45.97187,0,-1.803367,0.52609748,9.7897339,0.092788763,15.714623,46.87315,1.5351022,-150.00821,-1298.5374,13.85423,-10.59301,10.59301,1.5876499,0.30343974,3626.2405,3.473891,1.2141523,-142.03831,-1300.5015,-33.997452,-10.26301,10.26301,1.6119601,525.59308,387.59406,137.99904,493.4606,32.132507,500.38394,177.32878,249.59502,323.05515,0.7374413,0.2625587,0.93886429,0.061135709,0.95203668,0.33738795,344.97406,0.89932209,0.15281728,3.1746438,1.5289452,1.241027,334.125
mol2676,O=C1c2ccccc2N=C1c1[nH0]cccc1,186,8,0.5,1,4,2.7729602,7.7047305,415,24,12,24,35.933384,1.4972243,8,1,0.03846154,12,26,2,1,0.03846154,12,0,8.4214773,7.1188021,4.9991689,3.8660254,0,208.22,16,0,0,13,0,0,0,2,1,0,0,18,10.957819,8.5436058,7.8601732,5.5580783,0,0.58587331,5.1699252,86,1.6848462,1.1203088,-1.1203088,0.19219905,0.25428259,18.954454,47.52219,6.6995511,0,8.458519,0,0,49.019615,36.764713,0,0,5.6825762,19.249496,0,0.82640809,0.57559532,0.12961751,0.17359188,0.42440468,0.04397437,158.96053,110.7164,24.932074,33.390591,81.63472,8.458519,1.1210001,-1.1210001,1.1210001,-1.1210001,0.19179304,0.25423729,0.82640809,0.57559532,0.12961751,0.17359188,0.42440468,0.04397437,158.96053,110.7164,24.932074,33.390591,81.63472,8.458519,0.19179304,0.25423729,11.111111,4.704,2.0799999,6.9783702,2.8516352,1.2275853,1.2437354,31.216345,12.343656,6.1483603,3,0,0,0,9,24.932074,0,0,0,133.16751,28.557173,0,2.3987,0,25.229889,0,0,29.804539,16.78553,0,140.71664,0,2.7567475,6.1206498,23.862217,33.57106,0,5.9423227,2.7567475,140.71664,8.4443588,0,42.32,0.7426846,192.35112,280.36127,1.4400001,2.0633669,-108.66597,-601.64154,82.581451,-9.2865496,9.2865496,-1.41291,52.637337,19.098867,2.8382208,31.324249,0.00079509313,-2.0584238,-0.31647706,2.5282402,0.23245046,0.001659571,28.486029,1.9420335,-108.81037,-600.88867,53.46381,-9.1334496,9.1334496,-1.35738,0.46796399,1948.9012,3.059382,1.8797042,-98.841919,-584.84088,59.569809,-9.4005003,9.4005003,-1.46751,414.7323,237.33093,177.40135,356.85641,57.875877,266.04797,198.86693,59.929581,67.181061,0.5722509,0.42774907,0.86045003,0.13954997,0.64149326,0.47950673,219.46402,1.0113903,5.0294011e-06,3.3411524,1.4382373,0.0074929772,205.875
mol3553,O=C1N(C)c2ccccc2C(O)=C1C1=NNC(=O)C1=CNc1[nH0]cccc1,235,13,0.46153846,0.85714287,7,3.4083242,9.2298851,1793,47,12,42,70.79882,1.6856862,15,5,0.11111111,12,45,5,6,0.13333334,28,0,14.301503,10.696153,8.1486769,4.9047008,0,361.36099,27,0,0,19,0,0,0,5,3,0,0,30,18.965891,12.560114,13.075387,6.9663267,0,0.41024774,5.9068904,146,1.459991,2.4410079,-2.4410079,0.11262062,0.14680164,54.989304,57.963623,26.509127,8.6190128,10.324173,25.899061,0,53.510628,49.019615,0,9.4210396,9.6948214,27.133842,7.7675405,0.7628898,0.45928317,0.13083753,0.23711021,0.54071683,0.10627268,260.03235,156.54749,44.596203,80.819435,184.30431,36.223236,2.4389999,-2.4400001,2.4389999,-2.4400001,0.11275113,0.14672132,0.7628898,0.45928317,0.13083753,0.23711021,0.54071683,0.10627268,260.03235,156.54749,44.596203,80.819435,184.30431,36.223236,0.11275113,0.14672132,20.280001,8.7885342,4.0247245,13.764723,5.8681297,2.6546652,2.9915991,51.347897,22.934105,9.768609,5,0,0,3,13,42.237457,0,0,15.103616,191.78355,58.947247,13.566921,1.8089,21.012543,48.070595,47.724434,25.385227,3.185575,55.931343,0,163.17444,0,5.0846677,10.09212,47.724434,33.448536,46.39777,9.5567245,28.338846,157.931,13.274315,32.897186,106.92,0.78453904,340.85178,460.60297,1.337,6.4313779,-200.84023,-1465.9167,51.245491,-8.3125401,8.3125401,-0.86309999,99.076416,28.289719,-1.305824,51.44017,0.025330836,-9.4728441,0.55905551,4.2171173,0.79146177,14.545022,52.745995,5.9884949,-201.25262,-1454.8024,10.85385,-8.4685898,8.4685898,-0.90551001,0.7970587,5709.2798,3.9748435,6.6897745,-180.91876,-1429.9325,9.2970505,-8.2122898,8.2122898,-0.93478,599.77618,369.02322,230.75296,474.96832,124.80785,900.04761,563.03723,138.27026,337.01041,0.61526823,0.38473177,0.79190928,0.20809071,1.5006392,0.93874556,357.49805,1.1211511,0.13828421,3.6203313,2.1968505,1.3462776,322.3125
mol1440,[Cl-].Oc1cc2c(cc1OC)CC[N+]C2C,136.5,7,1,0,0,2.5541854,7.3281779,281,22,6,31,49.526337,1.5976238,16,4,0.12903225,6,31,0,4,0.12903225,25,0,9.7129698,7.1462646,4.9518404,3.3742793,0,229.707,15,0,0,11,1,0,0,1,2,0,0,15,10.129392,7.7151785,6.7195454,4.1185918,0,0.56650949,4.9068904,72,5.2386895e-08,2.1292355,-2.1292355,0.16304244,0.46965212,57.23444,43.050026,24.328386,0,10.324173,0,17.238026,45.466026,0,0,0,0,0,51.43998,0.68282545,0.38905409,0.20651904,0.31717458,0.61094588,0.11065554,170.07887,96.906006,51.43998,79.002182,152.17505,27.562199,2.131,-2.1289999,2.131,-2.1289999,0.16283435,0.46970409,0.68282545,0.38905409,0.20651904,0.31717458,0.61094588,0.11065554,170.07887,96.906006,51.43998,79.002182,152.17505,27.562199,0.16283435,0.46970409,13.066667,5.3650794,2.5714285,12.19923,4.9827967,2.3780377,4.0524187,34.912689,19.407312,6.2731781,1,1,1,1,9,0,41.168686,5.6825762,5.6825762,143.90849,19.420795,13.566921,-2.3192301,106.89735,0,0,18.439579,6.37115,54.252274,0,35.286369,3.9819686,43.81287,5.3681202,52.501492,54.395866,0,20.839975,0,54.154774,18.439579,68.709885,46.07,0.76235271,249.08105,301.31329,2.704,250.79005,-123.38831,-655.42822,39.171879,-3.16573,3.16573,-3.16573,57.933197,11.151074,14.834633,45.142113,0.018303089,-129.1235,0.66271472,3.1428034,0.16614017,-2.1838112,30.307482,241.63052,-122.93664,-649.42944,32.762581,-3.9146399,3.9146399,-3.6622601,53.602932,86003.43,19.349546,248.30315,-113.26475,-640.63794,28.308889,-3.7569399,3.7569399,-3.7569399,529.86346,333.60278,196.2607,321.21924,208.64423,710.90753,417.83902,137.34209,293.06851,0.62960136,0.37039861,0.6062302,0.3937698,1.3416805,0.78857863,267.95218,1.1584908,0.0059691351,9.5167599,2.7133276,0.73526651,198.28125
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mol1271,O=C1C=C(NCCc2[nH0]cccc2)C(=O)c2ccccc12,128.5,12,0.5,1,6,3.3376834,8.4592247,1008,32,12,35,52.735069,1.5067163,14,4,0.10810811,12,37,3,4,0.10810811,22,0,11.374076,9.6103659,6.7905364,5.2969289,1,278.311,21,0,0,17,0,0,0,2,2,0,0,23,14.656489,11.242276,10.25402,7.2828231,0,0.48250595,5.523562,108,1.4654051,1.4822825,-1.4822825,0.13795136,0.19375864,79.072632,45.088024,8.6190128,8.458519,8.458519,0,0,24.509808,61.274521,0,0,0,32.953308,0,0.84572828,0.442334,0.12276115,0.15427172,0.557666,0.031510569,227.02252,118.73763,32.953308,41.411827,149.69672,8.458519,1.4809999,-1.483,1.4809999,-1.483,0.13774477,0.19352664,0.84572828,0.442334,0.12276115,0.15427172,0.557666,0.031510569,227.02252,118.73763,32.953308,41.411827,149.69672,8.458519,0.13774477,0.19352664,15.879017,7.5130072,3.8548484,10.782346,4.9931798,2.5197873,2.5637233,43.059101,19.200897,8.1401844,3,0,0,1,13,32.816418,0,0,5.6825762,187.29254,30.316141,0,2.17677,18.01075,28.160751,0,18.439579,56.852329,21.625153,0,158.35983,0,0,7.9129701,47.724434,16.78553,18.01075,11.884645,0,177.22824,29.8148,0,59.060001,0.73203075,268.43436,380.19031,1.9809999,1.9053957,-148.40398,-955.57013,16.60128,-8.84377,8.84377,-1.25763,58.781502,10.498705,1.1288488,45.762596,0.0068126325,-4.4585538,1.4695402,2.9464147,0.23460853,-1.9025658,44.633747,1.3679923,-148.65108,-949.18024,15.13032,-9.16959,9.16959,-1.17203,0.23065466,4249.7505,3.9076579,1.4317356,-136.16896,-934.08167,6.4737,-8.9592695,8.9592695,-1.34334,515.67676,336.28961,179.3871,447.03799,68.638725,498.04492,266.03107,156.90251,232.01385,0.65213263,0.34786737,0.86689579,0.13310418,0.96580845,0.51588732,296.70828,1.0275702,0.077448338,3.8365431,1.4980317,1.0676923,270.84375
mol844,O=C(Oc1[nH0]c([nH0][nH0]1c1ccccc1)C1CCCCC1)C,107.5,10,0.5,1,5,3.1019437,8.5093336,921,29,11,40,61.411613,1.5352904,19,5,0.11904762,11,42,1,5,0.11904762,30,0,12.157773,9.9996357,7.4462619,5.5158553,1,285.34698,21,0,0,16,0,0,0,3,2,0,0,23,14.656489,10.957819,10.237184,6.5436769,0,0.48250595,5.523562,108,1.6384538,1.5330756,-1.5330756,0.181963,0.17272899,78.463081,28.026482,0,11.190562,0,32.14904,0,41.912434,62.868652,9.4210396,5.6825762,2.503756,13.566921,0,0.83127248,0.47572684,0.05623354,0.16872752,0.52427316,0.11249398,237.56483,135.95538,16.070677,48.219719,149.82916,32.14904,1.536,-1.533,1.536,-1.533,0.18164062,0.17286366,0.83127248,0.47572684,0.05623354,0.16872752,0.52427316,0.11249398,237.56483,135.95538,16.070677,48.219719,149.82916,32.14904,0.18164062,0.17286366,15.879017,7.5130072,4.0500002,11.925219,5.5549669,2.9587052,3.1544857,45.733067,26.944933,8.1528215,3,0,0,0,12,28.670536,0,0,0,189.70193,52.542912,0,3.2402999,10.999887,42.970573,23.862217,0,2.3279202,0,4.4107962,90.972672,94.342026,37.711788,7.8494,23.862217,46.224995,0,11.12449,2.7567475,182.55795,7.7454643,33.326015,57.009998,0.72569627,285.78455,393.20444,2.7349999,1.7243605,-154.79266,-1067.4316,17.37529,-9.1050596,9.1050596,-0.39271,44.220341,20.069115,-4.0700364,30.628565,0.0070353672,-0.37228677,-0.54862154,3.4954884,0.23177704,-9.4312382,34.698601,1.0998564,-155.25098,-1060.2296,-26.709539,-9.1454601,9.1454601,-0.49465001,0.60654145,3809.4475,3.6537964,1.0005164,-141.45259,-1045.2054,-23.66371,-9.3112698,9.3112698,-0.64016998,537.8847,370.10901,167.77568,473.41559,64.469101,568.48743,257.2001,202.33333,311.28732,0.68808246,0.31191757,0.88014328,0.11985674,1.0568947,0.47816962,314.68384,1.006515,0.06937062,3.4994562,1.9975009,0.92169738,283.5
mol996,Clc1cc(Cl)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1,115,15,0.46666667,0.875,8,3.63518,10.150248,3962,86,6,40,75.277122,1.8819281,3,10,0.25,6,40,1,10,0.25,33,0,18.390024,7.6547008,9.2723627,3.6547005,0,642.51996,37,0,0,15,3,17,0,1,1,0,0,37,30.008072,8.3009653,15.964232,4.338335,0,0.30337483,6.2094536,206,3.4967487,4.0442638,-4.0442638,0.11382458,0.078789212,4.5197463,24.269815,0,8.6190128,0,0,37.627407,24.509808,88.745842,0,202.44681,0,13.566921,0.13689101,0.87308145,0.81447047,0.033883236,0.12691854,0.18552953,0.093035303,353.11102,329.40628,13.703812,51.331219,75.03598,37.627407,4.0440001,-4.0450001,4.0440001,-4.0450001,0.11374877,0.078862794,0.87308145,0.81447047,0.033883236,0.12691854,0.18552953,0.093035303,353.11102,329.40628,13.703812,51.331219,75.03598,37.627407,0.11374877,0.078862794,35.027027,10.123967,5.2538819,33.006596,9.523798,4.9363832,8.4958963,46.311378,26.608622,8.6154966,1,0,0,1,33,13.566921,0,0,5.6825762,361.04675,19.649082,0,8.6736002,0,43.797562,23.862217,0,0,0,0,45.788189,0,374.5246,9.1805696,23.862217,254.32193,20.528027,0,31.269318,35.286369,5.2587838,117.44593,29.1,1.3744199,404.44226,467.48447,10.8052,3.6453764,-514.22852,-3529.9827,-803.30957,-9.8689404,9.8689404,-1.19014,69.561409,10.538818,6.9871702,34.970863,0.42787835,2.7059672,1.1574037,3.123441,1.2161086,19.343006,27.983692,3.7930887,-507.4736,-3454.0273,-758.31158,-10.40361,10.40361,-1.80349,0.43246675,14178.4,4.6975379,3.4760833,-464.7803,-3398.8743,-852.50769,-9.6047897,9.6047897,-1.58051,638.63654,66.446739,572.18982,611.32501,27.311571,268.7106,2314.5078,505.74307,2045.7972,0.10404468,0.89595532,0.95723456,0.042765439,0.4207567,3.6241393,403.79428,1.7730038,0.086437181,4.1770549,1.5695304,1.2280625,362.39062
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mol2074,O=C1C(CCCc2ccccc2)(C2CCC1(C)C2(C)C)C1(CCCc2ccccc2)C(=O)C2(C)CCC1C2(C)C,162,15,0.46666667,0.875,8,3.5096726,10.411755,4528,87,12,90,100.65273,1.1183636,50,15,0.15789473,12,95,2,15,0.15789473,81,0,25.815767,24.999271,16.072132,15.663885,0,538.81598,40,0,0,38,0,0,0,0,2,0,0,45,28.606237,26.606237,18.894302,17.739601,0,0.31237534,6.4918532,238,1.4053692,2.1172786,-2.1172786,0.069433667,0.13988629,170.61543,42.653858,16.917038,0,0,0,0,91.430214,235.03511,0,0,0,27.133842,0,0.95352089,0.60570049,0.046479128,0.046479128,0.39429951,0,556.65167,353.59915,27.133842,27.133842,230.18634,0,2.1240001,-2.122,2.1240001,-2.122,0.069209039,0.13949105,0.95352089,0.60570049,0.046479128,0.046479128,0.39429951,0,556.65167,353.59915,27.133842,27.133842,230.18634,0,0.069209039,0.13949105,30.044445,10.284149,3.9029877,25.360939,8.6415606,3.269207,5.4789524,101.82365,56.576351,16.378199,2,0,0,0,36,27.133842,0,0,0,501.45474,16.917038,0,9.0553398,0,11.375222,47.724434,0,15.192742,37.736813,0,176.43184,150.94725,199.95609,16.2864,47.724434,0,8.8215923,6.37115,0,365.11591,11.375222,199.95609,34.139999,0.65249676,583.78552,825.77576,8.4300003,3.8305423,-268.55386,-3225.8379,-6.1900301,-9.2512302,9.2512302,0.12756,444.28439,237.99959,1.0179385,123.95673,0.18977398,-2.1378033,0.53156334,59.576912,0.085315958,22.142677,122.91622,4.491622,-268.97745,-3140.6108,161.80653,-6.78755,6.78755,-2.7226,0.83621091,10023.578,4.3131161,3.8378704,-254.09723,-3181.6208,-18.98094,-9.4543695,9.4543695,0.071489997,806.5639,528.16437,278.3996,785.13733,21.426605,1121.821,590.76392,249.76476,531.05713,0.6548326,0.34516743,0.97343469,0.026565291,1.3908644,0.73244524,575.35846,0.91686535,0.47180605,2.9691854,2.8269277,2.0394783,587.67188
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mol4116,Nc1[nH0]c2cc3[nH0]c(N)c(cc3cc2cc1c1ccccc1)c1ccccc1,301,14,0.5,1,7,3.5326188,9.3140068,2051,49,26,46,60.986099,1.3257848,18,4,0.079999998,28,50,0,4,0.079999998,22,0,15.132031,13.082904,9.1025457,7.6307683,0,362.436,28,0,0,24,0,0,0,4,0,0,0,32,19.087212,15.672997,13.686673,10.898979,0,0.40790597,6,156,1.2439897,1.792879,-1.792879,0.069913387,0.15967894,8.8341589,73.11451,56.857178,0,0,0,0,53.436695,122.54904,0,0,11.365152,13.302238,0,0.92733324,0.59109682,0.072666779,0.072666779,0.40890315,0,314.79156,200.65312,24.667391,24.667391,138.80585,0,1.791,-1.793,1.791,-1.793,0.069793411,0.1595092,0.92733324,0.59109682,0.072666779,0.072666779,0.40890315,0,314.79156,200.65312,24.667391,24.667391,138.80585,0,0.069793411,0.1595092,19.933594,8.6257086,4.1259766,13.279677,5.6519542,2.6717362,2.6805758,58.642273,20.997726,11.119986,2,0,0,2,20,11.365152,0,0,35.484978,234.57016,35.780228,0,5.2814002,65.794373,33.57106,0,0,0,0,0,269.18109,0,4.6558404,11.67408,0,33.57106,0,0,26.832342,312.79895,0,0,77.82,0.70506847,339.45895,514.0437,5.8400002,3.144202,-179.79944,-1364.458,142.49037,-8.1688099,8.1688099,-0.84788001,111.26125,15.436683,-3.4782333,64.997681,0.00059757032,0.2854026,-0.50402254,7.7916503,0.74398589,23.538666,68.475914,3.1069143,-179.94411,-1356.422,117.3682,-8.3613997,8.3613997,-1.07612,0.61131728,8751.3213,4.9138417,3.7226849,-163.40625,-1335.1038,119.05934,-8.2706404,8.2706404,-1.08319,653.65112,403.00461,250.64648,614.24469,39.406425,721.78125,449.40915,152.35812,272.3721,0.61654395,0.38345608,0.93971336,0.060286637,1.1042302,0.68753678,382.12192,0.9718411,0.042057887,5.0196161,1.7055496,1.0294238,372.9375
mol1491,O=C(O)C(=NO)Cc1ccc(O)c(OC)c1,138.5,8,0.5,1,4,2.9089174,7.6981149,461,22,6,27,45.499294,1.685159,11,8,0.2962963,6,27,2,9,0.33333334,19,0,8.5445089,5.9391575,4.3824577,2.6951406,0,225.2,16,0,0,10,0,0,0,1,5,0,0,16,12.129392,6.7151785,7.5789175,3.6161563,0,0.54356444,5,74,2.4466305,1.8358208,-1.8358208,0.16779988,0.19460978,42.229744,25.592316,23.61659,0,30.972517,0,14.708499,26.718348,12.254904,10.885262,0,0,24.733065,18.038837,0.61500376,0.40317902,0.18616708,0.38499624,0.59682095,0.19882917,141.29716,92.630417,42.7719,88.452919,137.11966,45.681019,1.836,-1.837,1.836,-1.837,0.16775599,0.19433859,0.61500376,0.40317902,0.18616708,0.38499624,0.59682095,0.19882917,141.29716,92.630417,42.7719,88.452919,137.11966,45.681019,0.16775599,0.19433859,14.0625,6.6666665,4.0767999,10.59404,4.9187779,2.9610438,3.2568583,30.044724,14.899277,5.5661125,5,0,0,4,6,10.885262,0,0,0,101.10094,40.828846,57.666286,0.85807002,36.385113,10.502212,49.46632,25.385227,3.185575,73.652138,0,52.929554,0,10.486856,5.6062398,23.862217,55.784977,50.98933,13.672431,0,71.797958,10.502212,35.383869,99.349998,0.8269825,229.75008,272.31531,1.155,5.5662284,-140.4715,-754.51923,-142.14212,-8.8286695,8.8286695,-0.35284001,57.364288,15.612366,-0.8678624,32.228436,0.083014309,-7.0941482,0.81883991,2.2695374,4.629456,6.3520956,33.096298,5.3865223,-140.98732,-748.51068,-152.1785,-8.7251797,8.7251797,-0.36183,1.0458852,2162.7517,3.0989828,5.0261765,-129.35802,-737.81006,-135.45644,-8.8864803,8.8864803,-0.58459002,414.03723,274.95248,139.08473,244.85855,169.17868,504.81277,255.49866,135.86777,249.31412,0.66407675,0.33592325,0.59139258,0.40860742,1.219245,0.617091,233.87019,1.1455095,0.11230696,2.9007039,1.4617586,0.97209054,196.59375
mol3600,O=C1N(C)C(=CC=C)C(=CC)C(O)=C1C1=NNC(=O)C1=CNc1cc[nH0]cc1,238,14,0.5,1,7,3.4684141,9.3384399,2004,48,6,47,77.551964,1.6500418,19,7,0.14285715,6,49,8,11,0.22448979,35,0,15.43126,11.825909,8.4575434,5.1789742,0,377.40399,28,0,0,20,0,0,0,5,3,0,0,30,20.258783,13.853006,13.489601,7.2887883,0,0.38983503,5.9068904,144,1.7160596,2.5192263,-2.5192263,0.10912368,0.14224765,91.230927,62.229012,15.318564,8.6190128,10.324173,25.899061,0,72.258308,46.811077,0,9.4210396,3.8753545,32.953308,7.7675405,0.79100621,0.44759071,0.11532287,0.20899379,0.55240929,0.09367092,305.88794,173.08662,44.596203,80.819435,213.62074,36.223236,2.517,-2.5179999,2.517,-2.5179999,0.10925705,0.14217633,0.79100621,0.44759071,0.11532287,0.20899379,0.55240929,0.09367092,305.88794,173.08662,44.596203,80.819435,213.62074,36.223236,0.10925705,0.14217633,22.68,10.346939,4.8549266,15.627987,7.0228176,3.2598846,3.9197323,55.775066,27.306932,10.40218,5,0,0,3,14,42.237457,0,0,15.103616,239.28297,54.456234,13.566921,2.1635001,17.888229,51.194908,47.724434,25.385227,0,67.117096,0,139.85899,0,68.183556,10.59822,47.724434,36.572849,43.273457,17.5569,20.767498,139.85899,13.274315,98.323997,106.92,0.75642943,386.70737,498.92822,1.219,7.0995965,-208.73442,-1589.0532,69.793709,-8.4804401,8.4804401,-1.06679,114.59561,35.990486,0.1659817,52.70311,0.23851956,-10.94991,-0.49350902,5.4887156,1.1582637,20.668295,52.537128,6.8351865,-209.21349,-1576.0635,33.7314,-8.6353903,8.6353903,-0.88954997,0.98935115,6399.9048,4.1179729,6.6500869,-188.67903,-1553.4933,32.684971,-8.4005203,8.4005203,-1.09771,644.04877,404.73886,239.30989,517.16168,126.88706,1018.7277,602.58234,165.42897,416.14542,0.62842894,0.37157106,0.80298531,0.19701467,1.5817556,0.93561596,392.90799,1.077816,0.085215427,3.6295207,2.5015302,1.0595181,350.15625
mol1829,S(C)c1[nH0][nH0]([S+2]([O-])([O-])c2ccc(C)cc2)c(N)c1C(=O)OCC,152,12,0.5,1,6,3.218133,8.7704802,1150,39,11,40,75.332397,1.88331,17,10,0.24390244,11,41,1,10,0.24390244,29,0,14.570768,9.0165081,9.4084988,3.7784741,0,355.439,23,0,0,14,0,0,0,3,4,0,2,24,17.198307,9.9996357,10.822934,4.9174504,0,0.43892586,5.5849624,118,2.1256289,1.8254656,-1.8254656,0.16840799,0.22160712,74.088844,42.752148,8.6756124,10.105608,0,14.708499,4.1846013,102.17547,0,51.777142,9.4210396,0,13.566921,9.1548758,0.8778227,0.54635811,0.066708982,0.12217728,0.45364192,0.055468302,298.99585,186.09544,22.721796,41.614899,154.51532,18.893101,1.822,-1.824,1.822,-1.824,0.16849616,0.22203948,0.8778227,0.54635811,0.066708982,0.12217728,0.45364192,0.055468302,298.99585,186.09544,22.721796,41.614899,154.51532,18.893101,0.16849616,0.22203948,19.326389,7.9200001,3.9837031,17.298033,7.0512724,3.5325246,5.3031802,48.283482,31.534519,9.0533333,4,0,0,1,12,55.004482,0,0,17.742489,203.85616,47.18404,0,1.68132,32.897186,72.750977,17.640631,20.926258,30.233366,34.363815,0,70.572739,0,101.19949,8.8140697,83.033791,16.833824,2.6726406,6.37115,2.3279202,103.46992,28.671722,137.20349,104.28,0.84912467,340.61075,418.5946,2.401,5.2784967,-187.16687,-1307.0813,-68.986931,-8.3782701,8.3782701,-1.23022,38.96751,10.002251,-1.3182639,29.835495,0.23066719,-10.162135,0.60650188,2.1744971,5.3812299,-3.8819025,31.153759,6.0565848,-190.44511,-1297.4709,40.973259,-9.2655602,9.2655602,-2.4391401,2.0800729,4675.0039,3.6266735,5.6658983,-171.41388,-1266.6569,-77.974533,-8.6660404,8.6660404,-1.21065,581.86322,335.87527,245.98793,536.64648,45.216694,611.96472,448.68198,89.887344,163.28276,0.57724094,0.42275906,0.92228985,0.077710181,1.051733,0.7711125,354.94214,1.1767068,0.1619596,3.3654823,2.3395307,1.3544116,302.0625
mol3970,O=[N+]([O-])c1c(C=Cc2ccccc2)c(NC(=O)C)cc(NC(=O)C)c1C=Cc1ccccc1,276,14,0.5,1,7,3.5205224,9.848546,3104,49,18,56,86.203629,1.5393505,23,11,0.18965517,18,58,5,13,0.22413793,35,0,18.240461,15.160254,10.217088,8.2200851,0,441.487,33,0,0,26,0,0,0,3,4,0,0,35,23.794317,17.802753,15.846245,11.570517,0,0.3442024,6.129283,164,1.7762848,2.562716,-2.562716,0.11283642,0.12705071,63.087669,85.825005,0,17.238026,25.899061,6.6995511,0,41.181789,147.05885,0,0,0,61.064888,0.27378201,0.79047227,0.55668831,0.13681632,0.20952775,0.44331169,0.072711423,354.39133,249.57932,61.338673,93.937286,198.74931,32.598614,2.5599999,-2.5650001,2.5599999,-2.5650001,0.11289062,0.12709552,0.79047227,0.55668831,0.13681632,0.20952775,0.44331169,0.072711423,354.39133,249.57932,61.338673,93.937286,198.74931,32.598614,0.11289062,0.12709552,27.585306,13.921231,8.5612364,18.955925,9.444766,5.7543426,5.425281,67.60424,29.635761,12.723539,2,0,0,2,22,27.133842,0,0,11.365152,308.80652,79.928764,0,5.8523998,0,53.624683,47.724434,50.935009,12.7423,0,0,194.07503,70.572739,74.922272,13.24438,54.810047,0,50.935009,12.7423,44.291744,194.07503,81.090302,66.652031,104.02,0.73424327,448.32861,601.28162,5.6599998,0.95463657,-240.35983,-1969.4523,40.875271,-8.9182196,8.9182196,-0.41841,112.83885,10.645542,-5.9751363,65.621513,0.04830787,-6.5770764,2.149256,6.6472411,0.47114846,27.72699,71.596649,2.609184,-240.82776,-1953.1511,47.860359,-9.2444696,9.2444696,-0.70945001,0.44218826,9798.748,4.7111435,1.0675589,-220.80099,-1936.0084,16.953159,-8.8229103,8.8229103,-0.49805,751.08606,451.20102,299.88501,619.62164,131.46437,1155.0746,769.20502,151.31602,385.8696,0.60073149,0.39926851,0.82496762,0.17503238,1.5378727,1.0241238,478.72131,1.0361264,0.040259778,4.2905092,2.8521681,0.86088377,426.09375
mol3110,Clc1ccc(cc1)C1C(C#N)=C2Sc3ccccc3N2C(N)=C1C#N,209,11,0.45454547,0.83333331,6,3.1243796,9.0340271,1320,47,12,36,59.352928,1.6486925,11,4,0.1025641,12,39,2,4,0.1025641,23,2,14.473782,10.196153,8.7131433,5.5147429,0,362.84399,25,0,0,19,1,0,0,4,0,0,1,28,17.551678,12.26722,12.151397,7.7659864,0,0.43513325,5.8073549,138,1.6180307,1.4687951,-1.4687951,0.085017428,0.19849385,19.669285,99.005356,17.238026,0,0,0,0,51.228157,98.362183,0,35.484978,0,6.6511192,0,0.97969985,0.58517569,0.020300139,0.020300139,0.41482431,0,320.98798,191.72644,6.6511192,6.6511192,135.91266,0,1.4680001,-1.4680001,1.4680001,-1.4680001,0.085149862,0.19891009,0.97969985,0.58517569,0.020300139,0.020300139,0.41482431,0,320.98798,191.72644,6.6511192,6.6511192,135.91266,0,0.085149862,0.19891009,18.367348,7.5526471,3.1217415,14.039073,5.7035284,2.3361375,3.2028902,50.254723,17.365276,10.00443,2,0,0,1,18,35.484978,0,0,17.742489,233.94804,26.565727,0,4.2768679,36.0215,0,0,95.322205,3.185575,11.371711,4.4107962,144.64609,0,74.124931,9.8777399,0,62.118713,4.6750479,50.620842,39.154541,141.14548,0,71.368187,76.839996,0.8096171,327.6391,448.16739,4.184,7.3722649,-172.43727,-1226.9303,168.37263,-8.4058704,8.4058704,-0.80919999,76.071564,24.62121,-1.0909387,46.692402,0.16909666,-6.0421395,-3.939369,8.0940056,0.28121665,0.43421578,47.78334,6.9839692,-173.14148,-1219.9874,150.23404,-8.8092203,8.8092203,-0.92439002,0.59269923,5370.1865,3.847111,6.7345581,-154.74071,-1193.1313,167.20799,-8.6363297,8.6363297,-1.05778,566.47186,242.68088,323.79099,559.6936,6.7782416,356.25552,475.32516,81.110107,119.06964,0.42840764,0.57159233,0.98803431,0.011965716,0.62890244,0.83909756,344.54123,1.1054944,0.17639682,3.2906888,1.6504198,1.3820769,328.21875
mol57,[Si](C)(C)(C)C#CC1(O)Cc2ccccc21,47.200001,8,0.5,1,4,2.829078,7.4964108,374,18,6,31,41.474369,1.3378829,16,6,0.1875,6,32,0,7,0.21875,25,1,10.463721,8.5165081,8.7580643,3.284457,0,216.355,15,0,0,13,0,0,0,0,1,0,0,16,11.104448,9.6044483,6.9074135,4.5538602,0,0.59002918,5,82,1.8778584,0.97569549,-0.97569549,0.21702924,0.38133246,55.62056,21.765911,0,0,10.324173,0,0,4.4170794,141.82721,0,0,0,0,7.7675405,0.92515504,0.63714319,0.032134123,0.074844979,0.36285681,0.042710852,223.63077,154.01184,7.7675405,18.091713,87.710648,10.324173,0.97399998,-0.97600001,0.97399998,-0.97600001,0.21765913,0.38114753,0.92515504,0.62800652,0.032134123,0.074844979,0.37199348,0.042710852,223.63077,151.8033,7.7675405,18.091713,89.919182,10.324173,0.21765913,0.38114753,11.484375,3.7855999,2.3971462,10.423274,3.4104409,2.1465418,2.369864,39.730686,31.971312,6.9797645,1,0,0,1,14,0,0,0,0,212.95383,0,13.566921,2.6225779,25.385227,16.439919,0,29.288635,6.37115,18.868406,0,70.572739,0,85.660507,6.5281801,0,25.385227,0,35.659786,0,89.441139,0,102.10043,20.23,0.67316645,241.72247,321.39896,1.978,1.3741536,-99.174736,-583.42944,18.146629,-9.4204798,9.4204798,0.34147,23.00659,8.9627724,-0.59253532,13.869403,0.00042934302,-2.6027906,-5.6372275,4.7153196,0.10761384,1.0958922,14.461938,1.1813763,-99.652985,-584.07501,-13.2598,-9.3299503,9.3299503,0.17321999,0.36374146,2360.3232,3.3029521,2.2130806,-93.302803,-567.12756,10.14973,-9.3654604,9.3654604,0.37616,491.22433,324.29041,165.19717,444.58395,46.640385,315.85886,161.23244,159.09323,154.62642,0.66016763,0.3362968,0.90505278,0.094947219,0.64300328,0.32822567,275.58231,0.91742659,0.15213317,3.2689903,1.5524968,1.2750453,235.82812
mol3629,[Cl+3]([O-])([O-])([O-])[O-].o1c2[c+]cc(C)c3cc(oc3c2c2ccccc12)C,239.5,8,0.875,7,1,2.7288094,8.3090534,618,35,17,37,59.647415,1.6120923,13,2,0.051282052,20,39,0,2,0.051282052,19,0,13.624835,10.041451,8.2335205,5.5653839,0,348.73798,24,0,0,17,1,0,0,0,6,0,0,26,17.482763,11.568549,11.237184,7.6041903,0,0.43739632,5.7004399,130,1.3955133e-08,2.1203561,-2.1203561,0.16035989,0.21650812,32.217934,21.326929,35.64587,20.713423,0,0,12.723906,62.005161,36.764713,14.74075,0,64.77565,0,5.0075121,0.73030019,0.59915233,0.22810781,0.26969981,0.40084767,0.041592013,223.41478,183.29379,69.783165,82.507072,122.62806,12.723906,2.1210001,-2.1199999,2.1210001,-2.1199999,0.16030174,0.21650943,0.73030019,0.59915233,0.22810781,0.26969981,0.40084767,0.041592013,223.41478,183.29379,69.783165,82.507072,122.62806,12.723906,0.16030174,0.21650943,18.781065,7.3188691,4.4114585,14.957852,5.7674294,3.4498327,3.5945151,45.580311,23.555691,8.6972923,4,0,2,0,13,64.77565,0,30.549246,0,177.24278,38.841591,0,4.75494,0,0,100.00406,0,8.6343956,19.014692,0,145.72981,0,66.652031,8.0118999,119.01875,0,0,8.6343956,22.227524,123.50229,0,66.652031,94.559998,0.85230798,305.92184,409.16898,6.243,33.249107,-200.75467,-1259.5338,308.89273,-9.6558504,9.6558504,-3.7558,46.001667,21.708866,-5.2708516,21.964897,0.00024163529,-90.688057,-2.2918329,4.646759,20.136494,-0.027262339,27.235748,37.260326,-200.35735,-1235.2256,354.21689,-8.9234695,8.9234695,-4.1513901,9.2912569,7197.939,4.5431228,36.204269,-185.77776,-1247.0909,1.46411,-10.46435,10.46435,-4.0849099,566.23907,288.40128,277.8378,385.04196,181.19711,611.6991,589.01611,10.563481,22.682981,0.50932777,0.49067223,0.67999893,0.3200011,1.0802841,1.0402251,335.09378,1.1593803,0.010596053,3.983427,2.1340108,0.41004255,300.79688
mol1589,O=[N+]([O-])c1ccc(O)c(c1)C(c1oc(C)cc1)c1oc(C)cc1,142.5,9,0.44444445,0.80000001,5,3.0078838,8.801857,1098,34,16,38,59.721378,1.5716152,15,7,0.175,16,40,1,7,0.175,23,0,12.646222,10.118802,7.054285,5.4254265,0,313.30899,23,0,0,17,0,0,0,1,5,0,0,25,16.560114,11.568549,10.952397,7.2540202,0,0.45137304,5.643856,122,1.7878941,1.9219176,-1.9219176,0.14130422,0.24131829,52.310665,46.609642,33.834076,0,10.324173,6.6995511,0,98.769875,0,0,0,0,33.931049,12.775052,0.78415263,0.49271452,0.15818952,0.21584739,0.50728548,0.057657879,231.52426,145.47598,46.7061,63.729824,149.77811,17.023724,1.9220001,-1.921,1.9220001,-1.921,0.14151925,0.24154086,0.78415263,0.49271452,0.15818952,0.21584739,0.50728548,0.057657879,231.52426,145.47598,46.7061,63.729824,149.77811,17.023724,0.14151925,0.24154086,17.811199,7.4861112,3.9837031,12.4722,5.1495948,2.7034292,2.7924685,45.031895,21.486105,8.3879423,1,0,0,1,12,0,0,0,0,177.92148,87.93071,13.566921,4.2834401,25.385227,7.0856161,0,50.935009,24.980858,19.014692,4.4107962,123.50229,0,74.652206,8.2596197,26.100309,25.385227,50.935009,34.635082,2.7567475,123.50229,0,66.652031,92.330002,0.78339201,295.25409,399.93896,3.0450001,5.85006,-181.51933,-1220.4061,-12.58059,-8.9794598,8.9794598,-0.99533999,32.429134,6.6476359,-7.6362472,20.30448,0.0017022991,-11.891762,1.0820588,3.5825109,0.90165251,0.81074876,27.940725,6.4898133,-182.04982,-1213.6373,-32.013371,-9.1038303,9.1038303,-1.1848,1.8263711,3982.0168,3.5650458,5.713182,-167.86258,-1197.4219,-46.110081,-9.1198101,9.1198101,-1.02013,557.71161,338.39041,219.3212,433.13342,124.57821,650.38641,421.31604,119.06921,229.07036,0.60674798,0.39325199,0.77662611,0.22337388,1.1661696,0.75543708,326.37656,1.0937531,0.34548497,2.6367323,2.5009589,1.5498178,286.45312
mol1337,O=C1C=CC2=CC(=O)C=CC2=C1,132,7,0.42857143,0.75,4,2.4399483,6.859551,186,16,0,18,24.329594,1.3516442,6,0,0,0,19,6,0,0,13,0,6.2805982,5.4641018,3.634316,3.2260678,1,158.15599,12,0,0,10,0,0,0,0,2,0,0,13,8.552042,6.5520415,5.7540202,4.5993195,0,0.68129086,4.7004399,62,1.9699967,0.7476173,-0.7476173,0.24019475,0.3850728,0,25.592316,0,16.917038,0,0,0,53.436695,24.509808,0,0,0,27.133842,0,0.81615353,0.71197611,0.18384644,0.18384644,0.28802386,0,120.45586,105.08035,27.133842,27.133842,42.509354,0,0.74800003,-0.74599999,0.74800003,-0.74599999,0.24064171,0.38605899,0.81615353,0.71197611,0.18384644,0.18384644,0.28802386,0,120.45586,105.08035,27.133842,27.133842,42.509354,0,0.24064171,0.38605899,8.5917158,3.3950617,1.8595041,5.3706241,2.019033,1.062784,0.90362221,23.204758,8.4752417,4.4640346,2,0,0,0,8,27.133842,0,0,0,99.268044,16.917038,0,1.117,0,11.375222,47.724434,0,0,6.37115,0,105.85911,0,0,4.4460001,47.724434,0,0,6.37115,0,105.85911,11.375222,0,34.139999,0.75619709,147.58971,209.14653,1.108,0.057853263,-86.789917,-402.48627,3.05969,-9.8083897,9.8083897,-2.1756001,30.659357,7.6544008,-1.5658329,19.424633,2.159946e-06,-8.2669268,-0.57037711,1.3666637,0.088836819,2.7840333,20.990467,0.022583179,-86.958366,-401.13663,-7.07446,-9.6269598,9.6269598,-1.94288,6.5987253e-05,999.73444,2.5141981,0.020639768,-80.762932,-392.94611,-4.46174,-9.77353,9.77353,-2.1723299,328.95609,144.24184,184.71425,255.22852,73.72757,107.8929,137.79683,40.472408,29.903933,0.43848357,0.5615164,0.77587414,0.22412588,0.3279857,0.41889125,167.25301,1.0104805,9.373653e-09,2.1539578,1.5529294,0.0002085411,156.51562
mol1204,O=C1N2C(C=Cc3ccccc23)=Cc2ccccc12,124.5,9,0.44444445,0.80000001,5,2.8329768,8.2253466,620,35,12,30,39.666103,1.3222034,11,0,0,12,33,3,0,0,18,0,10.206315,9.350853,6.2676787,5.3927345,0,245.28099,19,0,0,17,0,0,0,1,1,0,0,22,12.819627,11.242276,9.3433371,7.7659864,0,0.53475124,5.4594316,108,1.5852913,1.1078105,-1.1078105,0.23824096,0.24951212,2.2085397,60.318348,0,0,0,12.949531,0,53.436695,85.784325,0,0,0,13.566921,0,0.88383448,0.66934645,0.059435125,0.11616553,0.33065355,0.056730412,201.74791,152.78795,13.566921,26.516451,75.476418,12.949531,1.108,-1.109,1.108,-1.109,0.23826715,0.24887286,0.88383448,0.66934645,0.059435125,0.11616553,0.33065355,0.056730412,201.74791,152.78795,13.566921,26.516451,75.476418,12.949531,0.23826715,0.24887286,12.719008,5.0800781,2.0860119,8.1129255,3.1503892,1.2652528,1.3452039,39.156723,14.963277,7.43857,1,0,0,0,14,13.566921,0,0,0,180.51906,26.348633,0,3.7147,3.1243138,5.2587838,0,0,33.418941,2.7567475,0,158.78867,35.286369,2.7567475,7.6704502,23.862217,0,3.1243138,12.313473,2.7567475,158.78867,40.545151,0,20.309999,0.70998013,228.26436,345.47586,4.0970001,2.6023052,-123.73735,-795.8446,59.72522,-8.0330896,8.0330896,-0.81035,67.834549,4.5490808,-0.35195413,55.255684,0.00029096406,-2.2186382,1.5284055,6.8955441,0.08099781,-0.39445698,55.607635,2.178622,-123.85256,-793.91931,48.674019,-8.0163202,8.0163202,-0.82747,0.5087375,2485.2537,3.1831229,2.5080099,-114.40347,-778.58862,40.81052,-8.0943003,8.0943003,-0.96205002,451.11057,233.57512,217.53545,420.03589,31.074682,258.80124,241.24681,16.039669,17.554419,0.51777798,0.48222202,0.93111515,0.06888485,0.57369798,0.5347842,254.67937,0.97715431,1.5210798e-06,3.2727904,1.7898893,0.0040364,251.01562
mol1468,O=C(O)C1CCC(OC1(C)C)(C)C(O)(Cc1ccccc1)Cc1ccccc1,137.5,11,0.45454547,0.83333331,6,3.2791629,9.3663158,1889,48,12,58,74.517082,1.2847773,30,11,0.18333334,12,60,1,11,0.18333334,47,0,16.890203,15.17928,9.8843184,8.8247328,0,382.5,28,0,0,24,0,0,0,0,4,0,0,30,20.416002,16.708897,13.152214,10.790406,0,0.38983503,5.9068904,150,1.8153336,2.1974206,-2.1974206,0.12080283,0.17524251,94.179573,42.653858,0,0,20.648346,14.708499,0,78.062737,122.54904,0,0,0,13.566921,18.038837,0.83441812,0.57421625,0.078153186,0.16558187,0.42578375,0.087428689,337.44522,232.21753,31.605757,66.962601,172.19028,35.356846,2.197,-2.198,2.197,-2.198,0.12061903,0.17515923,0.83441812,0.57421625,0.078153186,0.16558187,0.42578375,0.087428689,337.44522,232.21753,31.605757,66.962601,172.19028,35.356846,0.12061903,0.17515923,22.68,9.0133333,5.2016006,18.356659,7.2346044,4.150383,4.74297,65.45179,35.670212,11.03994,4,0,0,3,23,2.503756,0,0,0,316.16989,14.708499,40.700764,4.2513399,25.385227,7.7454643,34.862103,25.385227,10.781946,37.736813,0,176.43184,37.736813,99.978043,10.91706,34.862103,25.385227,29.796022,6.37115,0,251.90547,7.7454643,99.978043,66.760002,0.69295675,404.40781,551.98254,4.8319998,2.9237142,-206.76361,-1804.5938,-144.46503,-9.2747402,9.2747402,0.35328999,101.74184,18.407202,-3.136296,55.394669,0.065094337,1.5716188,1.1297517,11.132356,0.76479352,15.612765,58.530964,3.3483458,-207.30501,-1775.3285,-90.920242,-9.2774401,9.2774401,0.11297,0.5382387,5985.0098,3.9556396,2.7375708,-194.31949,-1777.2238,-140.18863,-9.4141397,9.4141397,0.22017001,627.0274,377.95184,249.07553,537.72992,89.297485,830.36023,547.46802,128.87631,282.89218,0.60276771,0.39723229,0.85758597,0.14241402,1.3242806,0.87311661,422.50067,0.97595978,0.23889942,2.9522777,2.425463,1.4429947,391.92188
mol3219,O=[N+]([O-])c1ccc[nH0]c1C(C#N)c1[nH0]c2ccccc2[nH0]1C,214,9,0.44444445,0.80000001,5,3.0304554,8.6587448,977,37,15,33,56.198257,1.7029775,11,5,0.14285715,16,35,1,5,0.14285715,17,1,11.671367,8.6188021,6.5345259,3.8987174,0,293.28598,22,0,0,15,0,0,0,5,2,0,0,24,15.68987,10.120955,10.630229,5.4663267,0,0.46637034,5.5849624,116,1.7573969,1.7499448,-1.7499448,0.16791667,0.18816124,65.035667,71.849731,17.890114,0,0,6.6995511,0,36.764713,24.509808,0,17.742489,5.6825762,39.613625,0,0.81806201,0.43498358,0.15849566,0.18193802,0.56501639,0.023442358,233.79253,124.31321,45.2962,51.99575,161.47507,6.6995511,1.752,-1.749,1.752,-1.749,0.16780822,0.18810749,0.81806201,0.43498358,0.15849566,0.18193802,0.56501639,0.023442358,233.79253,124.31321,45.2962,51.99575,161.47507,6.6995511,0.16780822,0.18810749,16.84375,7.2664361,3.2986112,10.881158,4.5862808,2.0469775,2.2683656,40.838722,18.561277,8.0049868,3,0,0,0,11,29.107641,0,0,0,175.58601,71.919815,0,2.8911841,0,42.555767,0,98.596107,5.0846677,0,4.4107962,127.36174,0,35.653934,7.9342399,7.0856161,66.52951,50.935009,26.09721,7.0450215,123.07346,0,32.897186,100.32,0.79085523,285.78827,370.84665,1.767,5.3104873,-162.21477,-1087.0624,155.40198,-9.01334,9.01334,-1.2753299,54.696251,9.7693415,-1.67355,36.185062,0.024558118,-5.8628931,0.66158605,4.4007139,1.1801219,3.6549897,37.858612,5.3404365,-162.47856,-1079.6613,135.28259,-8.9893103,8.9893103,-1.36853,1.3075143,3177.5693,3.2915606,5.5736809,-144.82085,-1054.6726,115.90643,-8.9312601,8.9312601,-1.35344,498.88638,291.32446,207.56194,419.36493,79.521469,510.40045,363.02582,83.762535,147.37465,0.58394951,0.41605049,0.84060204,0.15939794,1.0230795,0.72767234,296.06207,1.0896496,0.14166099,3.0927863,1.7403517,1.1640592,269.15625
mol3233,s1c2ccccc2[nH0]c1C1=C(OC(C)=C(C(=O)OCC)C1c1ccc(N(C)C)cc1)N,215,12,0.5,1,6,3.3731527,9.6646757,2463,54,15,56,89.566597,1.5994035,25,11,0.18644068,16,59,3,11,0.18644068,40,0,18.824526,14.903259,10.905689,6.7218494,0,435.548,31,0,0,24,0,0,0,3,3,0,1,34,22.120592,16.714813,14.901086,8.9006138,0,0.36875206,6.0874629,166,1.5905154,2.2728269,-2.2728269,0.12885851,0.13721535,73.033722,74.971764,30.187557,19.760618,0,14.708499,0,127.13058,61.274521,0,0,0,25.900616,5.0075121,0.89439994,0.50769842,0.071550667,0.10560006,0.49230155,0.034049392,386.35876,219.31323,30.908129,45.616627,212.66216,14.708499,2.2709999,-2.2709999,2.2709999,-2.2709999,0.12901805,0.13738441,0.89439994,0.50769842,0.071550667,0.10560006,0.49230155,0.034049392,386.35876,219.31323,30.908129,45.616627,212.66216,14.708499,0.12901805,0.13738441,24.134949,10.508121,5.0865054,18.988392,8.1971531,3.9431479,5.0209918,67.515823,37.040176,12.419132,2,0,0,1,19,19.249496,0,0,17.742489,307.92163,63.198776,0,4.6406999,36.0215,24.530994,45.861992,20.926258,4.115149,79.037979,4.4107962,147.22098,0,100.68646,12.46554,45.861992,16.78553,3.1243138,21.769548,41.729439,141.14548,28.671722,163.72409,77.68,0.74540693,431.9754,584.30902,4.401,2.4161375,-225.11624,-1943.3735,1.99692,-7.85144,7.85144,-0.35021001,87.707626,24.940126,-4.7004247,53.19772,0.18771742,-3.9558091,-1.0130645,6.4817414,0.75662869,3.9133866,57.898144,1.8788321,-227.1133,-1930.2388,-16.661539,-8.2146301,8.2146301,-0.61601001,0.45249063,6979.1021,4.002965,1.920444,-207.3215,-1906.7778,-14.45597,-8.2237196,8.2237196,-0.67729002,704.04126,481.99197,222.04929,658.14844,45.892796,1094.6038,504.27393,259.94269,590.3299,0.68460757,0.31539243,0.93481517,0.065184809,1.5547438,0.7162562,462.60837,1.019161,0.34353232,3.1094043,2.7931135,1.8224726,427.35938
mol3694,O=C1C=C(Oc2ccccc12)C=C1N(C)C(=NC1=O)NC(=O)C,245,12,0.5,1,6,3.3416941,8.7458735,1221,36,6,36,61.256695,1.7015749,13,5,0.13157895,6,38,6,6,0.15789473,26,0,12.491522,9.4641018,6.8443122,3.9820509,0,311.297,23,0,0,16,0,0,0,3,4,0,0,25,16.560114,10.861443,10.952397,5.5268402,0,0.45137304,5.643856,122,1.5870675,2.1128581,-2.1128581,0.14056171,0.14673242,79.833588,44.717896,6.6995511,17.077532,28.631105,12.949531,0,36.764713,24.509808,0,5.6825762,0,40.837654,2.503756,0.71712238,0.36740732,0.14437141,0.28287762,0.63259268,0.13850622,215.28566,110.29851,43.341408,84.922043,189.90919,41.580635,2.112,-2.112,2.112,-2.112,0.140625,0.1467803,0.71712238,0.36740732,0.14437141,0.28287762,0.63259268,0.13850622,215.28566,110.29851,43.341408,84.922043,189.90919,41.580635,0.140625,0.1467803,17.811199,7.4861112,3.9837031,12.154052,5.0113158,2.6280477,2.6481647,43.336308,22.961691,8.183217,4,0,0,1,9,46.383339,0,0,5.6825762,160.36742,76.1595,0,0.99360001,29.010639,21.228584,47.724434,0,27.047791,57.682892,0,105.85911,0,38.569443,8.1588202,71.586647,30.909731,18.01075,16.429178,0,105.85911,18.104271,66.223206,88.07,0.79533029,300.2077,391.40594,1.638,8.0099554,-178.92596,-1154.1469,-7.7636399,-9.1679802,9.1679802,-1.1467299,70.656853,33.493683,-7.87852,27.447159,0.13954394,-6.5168304,-0.52454436,2.4592881,0.78201872,7.6417227,35.32568,7.918211,-179.41788,-1147.4678,-58.16777,-9.0934296,9.0934296,-1.01388,0.50144011,5434.7974,4.1783442,6.8538585,-162.84683,-1123.5848,-58.19273,-9.1835203,9.1835203,-1.25293,537.78314,355.02979,182.75333,413.46008,124.32304,749.82294,385.97501,172.27647,363.8479,0.66017282,0.33982718,0.76882309,0.2311769,1.394285,0.71771502,309.87421,1.1079417,0.032787144,4.4422588,1.3648697,0.80436963,280.96875
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mol3235,O=C1Oc2ccccc2c2[nH0]c(C)c(cc12)C(=O)OC,215,10,0.5,1,5,2.9758973,8.3676529,745,36,12,31,48.922977,1.5781606,11,4,0.12121212,12,33,2,4,0.12121212,19,0,10.966958,8.8867512,6.0307832,4.1547008,0,269.25598,20,0,0,15,0,0,0,1,4,0,0,22,14.275657,10.154336,9.6133919,5.7103434,0,0.49991596,5.4594316,108,1.7725521,1.6105571,-1.6105571,0.18682203,0.19540729,40.002354,60.397789,0,0,0,14.708499,14.708499,43.257484,36.764713,0,0,0,35.320175,2.503756,0.72849858,0.47583207,0.15272321,0.27150142,0.52416795,0.11877821,180.42235,117.84613,37.823929,67.240929,129.81714,29.416998,1.61,-1.61,1.61,-1.61,0.18695652,0.19565217,0.72849858,0.47583207,0.15272321,0.27150142,0.52416795,0.11877821,180.42235,117.84613,37.823929,67.240929,129.81714,29.416998,0.18695652,0.19565217,14.917356,6.0117188,2.72,10.073756,3.9674389,1.7649697,1.9983506,38.042725,19.093277,7.2481036,3,0,0,0,10,32.816418,0,0,0,150.73497,56.282131,0,2.37622,10.999887,32.276459,10.999887,0,56.852329,35.383869,0,94.158241,0,38.569443,7.0707998,58.724319,27.785418,0,14.371325,5.9423227,88.215919,15.490929,68.709885,65.489998,0.78667873,247.66327,342.26932,2.4530001,4.6806998,-154.35703,-943.71161,-90.485229,-9.53088,9.53088,-1.41839,70.67485,19.962273,-1.249898,42.92786,0.07950671,-3.5113497,0.39497375,3.4600172,0.61227119,3.8502202,44.177757,4.4908271,-154.7412,-938.36584,-107.65119,-9.3719101,9.3719101,-1.4593101,0.64798731,3145.9575,3.4181705,4.3362789,-142.36688,-924.10858,-105.83894,-9.5394001,9.5394001,-1.4402699,469.25699,290.58539,178.6716,367.03128,102.22569,467.84247,287.66129,111.91378,180.1812,0.61924571,0.38075426,0.78215414,0.21784587,0.99698561,0.6130144,268.7663,1.0910025,0.018721404,3.5415452,1.6670647,0.48457608,246.79688
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mol4028,Brc1ccc(NN=C2SC(=N)NC2=O)cc1,284,10,0.5,1,5,3.0804269,7.6580496,489,19,6,23,47.861115,2.0809181,7,2,0.083333336,6,24,3,4,0.16666667,15,0,10.353569,4.809401,5.9294305,2.0713673,0,299.15201,16,0,1,9,0,0,0,4,1,0,1,17,11.543606,5.7151785,7.6478672,2.9663265,0,0.56510133,5.0874629,80,1.6845508,1.4573317,-1.4573317,0.19505869,0.20579703,8.9517593,17.061544,0,47.699276,0,12.949531,0,68.780235,43.624847,0,13.296394,0,25.900616,0,0.83694512,0.63627726,0.10870545,0.16305491,0.36372274,0.05434946,199.41406,151.6021,25.900616,38.850147,86.662109,12.949531,1.457,-1.456,1.457,-1.456,0.19492108,0.20604396,0.83694512,0.63627726,0.10870545,0.16305491,0.36372274,0.05434946,199.41406,151.6021,25.900616,38.850147,86.662109,12.949531,0.19492108,0.20604396,12.456747,5.5576558,3.495199,11.504853,5.1041088,3.1964138,3.6701267,31.659552,13.500449,6.5571661,3,0,0,3,7,22.987961,0,0,15.103616,128.87166,41.491318,17.742489,1.81757,18.01075,24.961998,23.862217,0,0,16.663008,0,105.2998,0,80.930382,6.9385099,23.862217,16.663008,49.682716,0,23.700081,70.572739,7.0737691,78.173637,77.339996,1.0320536,238.26421,289.8609,2.7850001,1.8467821,-127.60647,-653.68176,67.851738,-8.4987402,8.4987402,-0.94656998,37.974064,13.760489,-2.7266378,18.230881,0.00091260759,-5.2826204,-0.92998827,2.309762,0.69201255,4.6020064,20.95752,1.872498,-129.01675,-655.57874,50.795639,-9.06989,9.06989,-1.0387599,0.37085631,5257.3335,4.1921501,2.5512965,-115.09047,-634.32288,70.296562,-8.6947498,8.6947498,-1.10901,450.73355,175.80862,274.92493,373.96365,76.76989,256.15317,400.29068,99.116287,144.13751,0.39005002,0.60995001,0.82967788,0.17032212,0.56830287,0.88808715,246.21716,1.3328967,6.5091743e-05,3.5616291,1.2772766,0.028735029,224.4375
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mol4201,O=C1OC(=O)C2C3C(C12)C1C=CC3C2C(=O)OC(=O)C21,356,8,0.375,0.60000002,5,2.7549613,8.386939,672,39,0,30,45.174694,1.5058231,10,0,0,0,34,5,0,0,29,0,10.222993,7.7735028,6.7876935,5.1547008,1,274.228,20,0,0,14,0,0,0,0,6,0,0,24,13.75663,8.3424168,9.5922241,5.6498299,0,0.52936089,5.5849624,128,1.5490438,1.7587494,-1.7587494,0.15565957,0.15019776,34.123089,8.5307722,0,0,0,58.833996,0,0,24.509808,0,0,5.0075121,54.267685,0,0.36251217,0.45222491,0.31993458,0.63748783,0.54777509,0.31755325,67.163666,83.785004,59.275196,118.10919,101.48785,58.833996,1.758,-1.756,1.758,-1.756,0.15585893,0.15034169,0.36251217,0.45222491,0.31993458,0.63748783,0.54777509,0.31755325,67.163666,83.785004,59.275196,118.10919,101.48785,58.833996,0.15585893,0.15034169,12.534722,3.8475001,1.3036686,9.9025354,2.9990287,1.0062255,1.4848994,36.11993,18.596069,6.2714653,4,0,0,0,10,54.267685,0,0,0,49.285305,63.841511,0,-0.3202,0,30.981857,117.44864,0,35.286369,0,0,35.286369,0,0,5.9257998,117.44864,0,35.286369,0,0,35.286369,30.981857,0,86.739998,0.89453131,185.27286,306.56052,-1.342,7.8525186,-166.83264,-1042.7321,-79.428627,-11.104,11.104,-0.25174001,137.94612,95.770958,-5.2985396,32.5812,0.46768108,-11.448082,-4.3799214,10.117841,0.1371713,3.3883646,37.879738,7.1292715,-167.33661,-1039.2638,-86.626137,-10.98321,10.98321,-0.32997999,1.1393769,2334.0823,2.9174418,7.1252093,-154.83344,-1025.1077,-108.67807,-11.12383,11.12383,-0.31604001,416.93408,212.55104,204.38304,174.20149,242.73259,373.66473,358.89664,8.1679964,14.768104,0.50979531,0.49020469,0.41781545,0.58218455,0.89622015,0.86079943,235.88287,1.2334381,0.40173173,2.0480232,1.4411962,1.2980845,222.32812
mol2856,O=C(O[nH0]1c2ccc(OC(=O)C)cc2c(OC(=O)C)c1c1ccccc1)C,195,11,0.45454547,0.83333331,6,3.2175851,9.2684565,1701,42,15,44,68.779785,1.563177,17,10,0.2173913,16,46,3,10,0.2173913,27,0,15.015506,12.118802,8.1614981,5.8987174,1,367.35699,27,0,0,20,0,0,0,1,6,0,0,29,19.551678,13.853006,12.863081,8.0148735,0,0.40063059,5.8579812,140,1.8533802,2.1159327,-2.1159327,0.13323578,0.13134037,99.048584,49.281158,15.158071,0,0,44.125496,0,36.764713,61.274521,0,5.9023595,0,45.708275,0,0.74855018,0.4188785,0.12794007,0.25144985,0.5811215,0.12350979,267.42941,149.64987,45.708275,89.833771,207.61331,44.125496,2.115,-2.115,2.115,-2.115,0.13333334,0.13144208,0.74855018,0.4188785,0.12794007,0.25144985,0.5811215,0.12350979,267.42941,149.64987,45.708275,89.833771,207.61331,44.125496,0.13333334,0.13144208,21.702734,9.6668653,5.3314347,15.310914,6.7206259,3.6662719,3.8110712,52.447479,27.86652,9.853755,3,0,0,0,13,40.700764,0,0,0,219.11038,85.351509,0,3.1340001,33.21854,27.749817,71.586647,0,0,0,0,151.8049,0,110.4649,9.7252998,71.586647,37.731964,0,10.486856,10.659424,141.14548,23.236393,99.978043,83.830002,0.77867341,357.26318,471.77289,3.763,8.2265635,-213.35039,-1563.8049,-90.320061,-8.6173,8.6173,-0.59784001,65.988457,13.657176,-3.7071323,36.790958,0.15150161,-2.0962982,-0.10167962,3.9732904,0.24609131,11.517211,40.498093,7.7454853,-213.99382,-1551.3561,-129.56827,-8.7108498,8.7108498,-0.61592001,1.0290115,5485.5864,3.8642693,8.1038551,-197.43988,-1536.8872,-128.19743,-8.5810204,8.5810204,-0.59925002,619.10413,413.56601,205.53812,490.83737,128.26677,874.69214,434.71313,208.02789,439.979,0.66800719,0.33199281,0.79281873,0.20718125,1.4128352,0.70216477,385.23145,1.0884652,0.11764646,3.3754239,2.3833578,1.1577579,337.5
mol3758,Br[Zn]Br.[O-][N+](=Cc1[nH0]cccc1)Cc1ccccc1,251,10,0.89999998,9,1,3.0886776,7.6901674,499,18,12,31,58.454819,1.8856393,12,3,0.096774191,12,31,1,4,0.12903225,18,0,16.385441,7.4806094,19.512501,3.8415873,1,437.452,19,0,2,13,0,0,0,2,1,0,0,19,13.924439,8.9328747,9.2575502,5.5412416,0,0.48546076,5.2479277,82,2.5621071e-08,1.8417166,-1.8417166,0.19746619,0.30150747,18.954454,38.388474,19.495708,29.93824,0,0,19.676386,24.509808,73.529427,0,96.029434,5.6825762,0,16.965525,0.87666613,0.63151425,0.065996729,0.12333386,0.36848575,0.057337131,300.84555,216.71677,22.6481,42.324486,126.45326,19.676386,1.842,-1.842,1.842,-1.842,0.19761129,0.30130294,0.87666613,0.63151425,0.065996729,0.12333386,0.36848575,0.057337131,300.84555,216.71677,22.6481,42.324486,126.45326,19.676386,0.19761129,0.30130294,17.052631,10.747934,8,18.478523,11.700042,8.7396336,11.378921,47.083515,24.156485,9.4229097,2,0,0,0,14,22.6481,0,0,0,285.60446,26.375937,0,4.1661,0,20.832115,35.668213,26.836138,5.9423227,0,0,158.35983,0,120.84117,8.1235399,22.500443,16.78553,26.836138,5.9423227,0,176.79941,0,119.61595,41.639999,1.1107408,343.17004,393.83804,4.7683601,4.2467976,-143.17317,-770.48859,23.664761,-8.5124102,8.5124102,-1.15228,45.77951,5.100522,2.36517,35.582592,0.06466601,-17.382336,0.40613654,2.4599698,0.69836998,2.1656251,33.217419,4.1986446,-142.71556,-766.99677,92.692688,-8.3832998,8.3832998,-1.81366,1.5859468,14962.321,5.8483624,4.122582,-133.43742,-753.57532,52.077042,-8.7880001,8.7880001,-2.9052801,626.73602,274.65622,352.07983,573.22034,53.515705,505.91672,648.53101,77.423615,142.6143,0.43823269,0.56176734,0.91461205,0.085387953,0.80722457,1.0347754,357.88345,1.4941257,0.070701234,4.29177,1.4813524,1.141169,292.78125
mol2642,FC(F)(F)c1[nH0][nH]c2OC(N)=C(C#N)C(c21)c1ccc(C)cc1,185,9,0.44444445,0.80000001,5,2.9548724,8.8052044,1046,40,11,34,63.561741,1.869463,11,5,0.1388889,11,36,1,5,0.1388889,23,1,11.90067,8.3867512,6.6220832,4.4373927,0,320.27399,23,0,0,15,0,3,0,4,1,0,0,25,16.775656,9.654336,10.824718,5.9072671,0,0.45137304,5.643856,126,1.8910733,2.02385,-2.02385,0.2155796,0.13911714,19.270084,39.569592,30.187557,28.268095,0,0,9.0455017,20.956217,51.228157,0,62.889435,0,13.030231,0,0.91956222,0.53964949,0.047478497,0.080437765,0.46035048,0.032959267,252.36914,148.10403,13.030231,22.075731,126.34083,9.0455017,2.0250001,-2.0239999,2.0250001,-2.0239999,0.21530864,0.13932806,0.91956222,0.53964949,0.047478497,0.080437765,0.46035048,0.032959267,252.36914,148.10403,13.030231,22.075731,126.34083,9.0455017,0.21530864,0.13932806,17.811199,6.7188368,3.3833141,12.611509,4.6761756,2.3240569,2.5640709,40.607723,18.210278,7.7079358,2,0,0,2,15,27.163528,0,0,27.163528,168.75604,35.102367,0,3.2666039,43.897076,16.663008,16.663008,47.661102,12.313473,8.0001755,12.170312,70.572739,0,83.020958,7.4183102,0,103.60259,24.422523,46.140793,32.897186,70.572739,0,33.326015,87.720001,0.86601651,274.44485,369.82434,2.9287601,5.6555533,-202.62035,-1289.8734,-39.181271,-9.2016401,9.2016401,-0.39025,42.68396,10.62389,-1.6323843,29.137421,0.034499776,-5.7982306,-0.066201605,4.6822038,0.45112875,-1.7278521,30.769806,5.4447799,-202.09764,-1278.0135,-73.387833,-9.3273296,9.3273296,-0.76450002,0.15597518,3348.0259,3.2332075,5.7829118,-182.48505,-1250.3252,-68.318031,-9.2959604,9.2959604,-0.68351001,494.71115,257.98245,236.72868,466.06186,28.64929,522.41449,479.13885,21.253765,43.275604,0.52148098,0.47851902,0.94208884,0.05791115,1.055999,0.96852249,299.36084,1.1917865,0.20450577,2.7270079,1.9340054,1.233216,268.73438
mol2545,s1cccc1[S+2]([O-])([O-])NC(=O)Nc1[nH0]c(O)c(CC)c([nH0]1)C,179.5,12,0.5,1,6,3.3586454,8.6071835,1135,32,11,36,71.794785,1.9942995,14,9,0.24324325,11,37,1,9,0.24324325,25,0,13.455033,7.4391575,8.6323843,3.0160019,0,342.39999,22,0,0,12,0,0,0,4,4,0,2,23,16.328062,8.2925291,10.330536,3.7676203,0,0.4530769,5.523562,112,1.8316673,2.2353356,-2.2353356,0.14459784,0.19089666,50.643379,77.797417,10.324173,0,26.059555,25.92128,10.105608,36.357082,33.532104,14.230966,0,0,0,32.836506,0.70131987,0.36801034,0.10332181,0.29868013,0.63198966,0.19535831,222.88512,116.95666,32.836506,94.922951,200.85141,62.086445,2.234,-2.237,2.234,-2.237,0.1445837,0.19088064,0.70131987,0.36801034,0.10332181,0.29868013,0.63198966,0.19535831,222.88512,116.95666,32.836506,94.922951,200.85141,62.086445,0.1445837,0.19088064,18.340265,7.7134986,4.75,16.280846,6.8064747,4.173296,5.0370531,43.863102,28.978897,8.3988361,6,0,0,3,9,56.948597,0,0,13.757783,152.15675,62.876808,13.566921,1.62489,41.790222,104.58345,6.6407428,0,5.9423227,18.868406,0,51.102379,0,128.50563,8.1471004,72.033905,58.956287,16.404997,10.756924,19.909843,69.970787,4.8299561,104.57046,121.28,0.89221799,317.80807,383.76273,1.0319999,9.126956,-183.24388,-1163.786,-60.737942,-9.4167604,9.4167604,-1.0968,21.427973,9.8571405,-11.89726,9.8698349,0.0031925603,-68.476868,0.1926474,1.8133113,6.0947056,-0.30815291,21.767094,8.1216278,-186.49945,-1160.7118,44.190151,-9.5152903,9.5152903,-1.97311,6.74227,6535.498,4.3689036,7.2391825,-166.20798,-1121.4443,-94.356812,-9.1351204,9.1351204,-1.29061,565.15576,390.67932,174.47641,432.71072,132.44502,872.77759,390.30374,216.20291,482.47388,0.69127727,0.3087227,0.76564866,0.23435137,1.5443134,0.69061267,328.79532,1.2186408,0.023189202,4.7794847,1.4830841,0.72781998,280.96875
mol3255,Clc1ccc(Cl)c(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C(F)(F)F)c1,216,11,0.45454547,0.83333331,6,3.3324094,9.0010424,1485,41,11,34,68.876778,2.0257876,9,5,0.1388889,11,36,3,6,0.16666667,22,0,14.0245,7.809401,7.5201468,3.5653841,0,389.168,25,0,0,14,2,3,0,6,0,0,0,27,18.353006,8.9472294,11.663722,4.815515,0,0.42433795,5.7548876,136,1.6617136,1.9486818,-1.9486818,0.22291659,0.14545406,24.015455,21.581291,30.637129,29.080677,0,0,9.0455017,67.767296,59.163895,18.842079,45.146946,5.6825762,6.6511192,0,0.93268812,0.63994008,0.038832348,0.067311898,0.36005992,0.028479548,296.23477,203.25391,12.333695,21.379198,114.36005,9.0455017,1.946,-1.946,1.946,-1.946,0.22302158,0.14542651,0.93268812,0.63994008,0.038832348,0.067311898,0.36005992,0.028479548,296.23477,203.25391,12.333695,21.379198,114.36005,9.0455017,0.22302158,0.14542651,19.753086,7.5526471,4.2958579,15.94755,6.0397577,3.4108622,3.8527737,43.272137,18.247864,8.6121645,4,0,0,1,13,33.945694,0,0,17.742489,205.61722,49.179329,0,5.7493,32.897186,28.955841,0,0,0,50.111546,0,80.330696,0,166.67297,9.1054401,0,113.43147,7.7595162,0,19.927296,103.46992,2.7567475,111.62331,80.919998,0.97120613,317.61395,400.70587,4.1837602,1.5845618,-232.32455,-1398.9084,14.09184,-8.6996098,8.6996098,-1.45892,53.776001,10.184639,3.40523,35.499348,0.023494681,-3.8594255,-0.77424383,3.3868377,0.70885772,5.4559259,32.09412,2.6141815,-230.07759,-1397.5088,-32.926311,-9.28829,9.28829,-1.63756,0.56185639,7303.5342,4.3320951,2.0979757,-204.81079,-1353.9185,-25.51598,-8.8515501,8.8515501,-1.58631,567.565,221.15915,346.40588,544.42548,23.139515,430.3757,674.10583,125.24673,243.73013,0.3896631,0.6103369,0.95923018,0.040769804,0.75828439,1.1877156,338.18365,1.3388567,0.016978286,3.7716894,2.0900099,0.49145398,290.67188
mol3732,Clc1ccc(c(Cl)c1)C(O)C1C(=O)N(N=C1C(F)(F)F)c1ccccc1,249,12,0.5,1,6,3.2484632,9.1429548,1548,44,12,37,74.454269,2.0122776,11,5,0.12820514,12,39,2,5,0.12820514,25,0,14.425072,9.2735023,8.1320601,5.0980763,1,403.18698,26,0,0,17,2,3,0,2,2,0,0,28,19.060114,10.775657,12.197396,6.9048314,0,0.41210872,5.8073549,140,1.7972246,2.0534863,-2.0534863,0.21080346,0.18796903,15.513418,49.992954,0,6.6995511,10.324173,12.949531,9.0455017,49.019615,108.18351,0,45.146946,0,13.566921,7.7675405,0.83652622,0.6815294,0.065002538,0.16347376,0.3184706,0.098471217,274.556,223.68454,21.334461,53.653667,104.52513,32.319206,2.053,-2.0539999,2.053,-2.0539999,0.21091086,0.18792599,0.83652622,0.6815294,0.065002538,0.16347376,0.3184706,0.098471217,274.556,223.68454,21.334461,53.653667,104.52513,32.319206,0.21091086,0.18792599,20.727041,8.1632652,4.3795042,17.421955,6.8112273,3.6349478,4.5640345,47.089722,19.412277,9.2580538,3,0,0,1,19,22.987961,0,0,0,252.31834,26.348633,13.566921,4.7561998,28.387018,15.775047,23.862217,0,7.5963712,16.663008,0,148.14668,6.4686494,125.93437,9.3120804,23.862217,86.928574,15.172104,9.6542244,9.7579603,141.14548,8.0155315,78.297287,52.900002,0.93835115,328.20966,429.67603,4.5577598,1.3442354,-242.13367,-1574.1599,-126.14309,-9.1712198,9.1712198,-0.77521002,65.500526,12.366406,-1.9915367,40.354458,0.017796436,-4.4590993,0.19009365,4.6389489,1.0663687,7.9328246,42.345993,2.2168996,-239.97159,-1553.4037,-149.62169,-9.5914202,9.5914202,-0.98804998,0.20208783,6095.2793,3.8881547,1.6737273,-218.93201,-1530.7051,-146.8866,-9.28088,9.28088,-1.09868,557.26044,198.66499,356.28171,508.26642,48.994041,407.85922,731.80261,157.6167,323.94336,0.35650295,0.63934505,0.91208053,0.087919466,0.73190057,1.3132147,344.92529,1.2608212,0.073616311,3.2171278,2.1837423,0.87288159,319.78125
mol436,S(SCC(NC(=O)OCc1ccccc1)C(=O)O)CC(NC(=O)OCc1ccccc1)C(=O)O,83.5,21,0.47619048,0.90909094,11,4.145947,9.8551168,4493,43,12,58,103.6163,1.7864879,24,19,0.32203391,12,59,4,19,0.32203391,43,0,19.550037,12.75663,12.48103,5.9223208,1,508.57199,34,0,0,22,0,0,0,2,8,0,2,35,24.760939,14.518297,16.346245,7.932653,0,0.32963872,6.129283,158,1.6289753,3.7057235,-3.7057235,0.097585753,0.088970326,38.416294,98.148766,6.2919211,17.238026,20.648346,29.416998,38.399021,4.4170794,166.0224,0,0,27.133842,32.141354,15.808863,0.66898584,0.4969278,0.15196651,0.33101413,0.5030722,0.17904761,330.53448,245.52353,75.084061,163.54842,248.55937,88.464363,3.71,-3.7019999,3.71,-3.7019999,0.097574122,0.089141004,0.66898584,0.4969278,0.15196651,0.33101413,0.5030722,0.17904761,330.53448,245.52353,75.084061,163.54842,248.55937,88.464363,0.097574122,0.089141004,30.225306,17.454546,13.221158,25.685083,14.756021,11.136501,11.147342,69.13903,37.500969,12.997184,6,0,0,6,20,27.133842,0,0,11.365152,299.06055,72.823532,54.267685,3.2038,36.0215,30.124201,77.688148,85.237579,6.37115,0,0,176.43184,0,149.94044,12.7701,117.44864,0,86.791954,14.335087,0,218.28436,64.591331,60.363499,151.25999,0.83596992,494.08292,608.36157,3.7019999,2.3139653,-282.46072,-2106.8076,-231.28314,-9.8645897,9.8645897,-2.39815,67.139771,10.654263,-16.468107,47.362774,0.65195024,-1.4378312,0.54540068,6.541863,22.156982,1.3835175,63.830883,2.3116524,-286.26038,-2096.1997,-265.09052,-9.6184597,9.6184597,-0.65596002,0.27574757,20000.596,6.271122,2.973155,-261.17935,-2070.7869,-270.793,-10.01877,10.01877,-2.70819,836.08673,446.57953,389.5072,614.82776,221.25894,1656.8101,1441.9557,57.072327,214.85439,0.53413063,0.46586937,0.73536366,0.26463637,1.9816246,1.7246485,504.93051,1.1415757,0.026094416,6.59835,1.7952552,1.065882,445.5
mol2707,Clc1ccc(Cl)c(NN=C(C#N)c2scc([nH0]2)c2ccc(C)cc2)c1,187.5,14,0.5,1,7,3.5844877,8.971611,1675,36,17,37,64.671577,1.7478803,12,6,0.15384616,17,39,1,7,0.17948718,20,1,15.452974,10.118802,8.9194832,5.0980763,0,387.29401,25,0,0,18,2,0,0,4,0,0,1,27,17.81119,11.982763,12.062881,7.159833,0,0.42433795,5.7548876,128,1.4544761,1.475938,-1.475938,0.12279179,0.17395908,17.315905,60.717548,20.299505,35.079182,0,0,0,57.720928,124.62302,0,31.038883,0,5.6825762,0,0.9838782,0.62150174,0.01612181,0.01612181,0.37849829,0,346.79498,219.0654,5.6825762,5.6825762,133.41214,0,1.475,-1.474,1.475,-1.474,0.12271187,0.17435549,0.9838782,0.62150174,0.01612181,0.01612181,0.37849829,0,346.79498,219.0654,5.6825762,5.6825762,133.41214,0,0.12271187,0.17435549,19.753086,9.2739229,5.2584882,16.024714,7.4537854,4.1970215,4.777791,51.341515,18.878485,10.442924,3,0,0,1,17,32.846104,0,0,9.4210396,270.53305,28.774267,0,5.8177042,0,37.430504,0,47.661102,4.115149,16.663008,0,152.26184,0,145.65775,10.52017,0,64.507896,0,20.716896,33.588512,139.3183,2.7567475,142.90099,61.07,0.84140265,352.47754,460.29565,5.3039999,2.8639228,-183.69244,-1181.8655,153.01419,-8.5919704,8.5919704,-1.17307,67.23027,13.045484,1.1480577,45.924397,0.00040320947,-4.1470923,0.64707214,3.8884494,0.57595688,3.7244699,44.776337,2.4853866,-183.61102,-1178.1113,131.67719,-8.90872,8.90872,-1.37693,0.6146698,9517.2275,4.9571819,2.3517654,-164.01537,-1148.2256,150.26512,-8.8619699,8.8619699,-1.5263799,634.48981,284.2113,350.27853,630.05273,4.4370804,419.21167,516.31055,66.06723,97.098885,0.44793674,0.55206329,0.99300683,0.0069931466,0.6607067,0.81374127,375.94043,1.1100729,0.0016486457,5.240962,1.6034356,0.2128015,348.89062
mol2721,Sc1[nH0][nH0]c([nH0]1C)c1ccccc1,188,7,0.42857143,0.75,4,2.5501595,7.095953,238,17,11,22,36.293957,1.6497253,9,3,0.13043478,11,23,0,3,0.13043478,12,0,8.0700331,5.3867512,4.3731446,2.1606836,1,191.258,13,0,0,9,0,0,0,3,0,0,1,14,9.2591486,6.2675848,6.2876935,3.1498299,0,0.64772749,4.8073549,66,1.9416668,0.94555384,-0.94555384,0.19947201,0.32298931,38.243385,21.326929,7.7810974,24.357187,0,0,0,0,61.274521,45.205067,0,0,0,0,1,0.53726506,0,0,0.46273494,0,198.18819,106.47959,0,0,91.708603,0,0.94700003,-0.94400001,0.94700003,-0.94400001,0.19957761,0.32309321,1,0.53726506,0,0,0.46273494,0,198.18819,106.47959,0,0,91.708603,0,0.19957761,0.32309321,9.5510206,4.0221605,1.92,7.3103819,3.0029843,1.4033958,1.6886895,28.041138,15.418863,5.5028644,2,0,0,0,8,18.842079,0,0,0,146.53499,24.357187,0,1.902,0,35.225109,0,0,0,46.80019,0,93.729416,0,32.897186,5.3972998,0,35.225109,0.69307917,0,5.513495,88.215919,0,79.004295,69.510002,0.77881014,198.18819,245.57718,2.8169999,5.7665887,-90.576462,-483.89215,108.94445,-8.9176302,8.9176302,-0.66749001,31.800047,6.5291233,0.53510106,22.922934,1.8920508e-05,-2.8104105,0.14487936,2.5390098,3.4636884,-0.33591783,22.387833,4.8757091,-92.237915,-484.1322,67.282478,-9.0811901,9.0811901,-0.6857,0.64398885,1598.2228,2.8907387,6.6155033,-81.349716,-466.68921,84.342499,-8.8328199,8.8328199,-0.76107001,378.32092,191.26109,187.05983,378.32092,0,181.12425,176.58447,4.2012639,4.5397763,0.50555253,0.4944475,1,0,0.47875822,0.46675843,205.37944,1.0280098,0.010239406,2.7091975,1.4523975,0.27414358,186.04688
mol2036,Oc1c(N)cc(cc1C(C)(C)C)C(C)(C)C,160.5,6,0.33333334,0.5,4,2.5390115,7.7432261,398,25,6,39,48.785793,1.2509178,23,10,0.25641027,6,39,0,10,0.25641027,33,0,11.179264,10.1547,5.6669827,5.1547008,0,221.34399,16,0,0,14,0,0,0,1,1,0,0,16,12.723615,10.723615,7.0317106,5.8770099,0,0.54356444,5,84,2.8790014,1.1572723,-1.1572723,0.18784788,0.30933866,83.476501,16.989292,17.238026,0,10.324173,0,0,16.671984,124.74097,0,0,0,0,14.418659,0.91283429,0.54897428,0.050795041,0.087165743,0.45102575,0.036370702,259.11676,155.83162,14.418659,24.742832,128.02798,10.324173,1.161,-1.1569999,1.161,-1.1569999,0.18690784,0.30942091,0.91283429,0.54897428,0.050795041,0.087165743,0.45102575,0.036370702,259.11676,155.83162,14.418659,24.742832,128.02798,10.324173,0.18690784,0.30942091,14.0625,4.3491125,3.25,12.021921,3.6763413,2.7240686,2.7622929,41.878239,24.483761,6.7275233,1,0,0,2,12,0,0,0,17.742489,212.48477,15.158071,13.566921,3.5694001,58.282413,0,0,0,6.37115,0,0,35.286369,0,207.95627,6.99192,0,25.385227,0,11.614578,2.7567475,68.183556,0,199.95609,46.25,0.63696676,283.85959,347.49692,3.994,1.3379749,-114.37996,-793.02551,-56.0947,-8.5433798,8.5433798,0.46768999,70.509399,8.2161503,-0.75741589,40.557362,0.1161572,4.3229899,0.66398871,7.4478464,1.1439061,13.507895,41.314777,1.4279429,-114.7289,-784.5874,-28.55057,-8.8229303,8.8229303,0.05384,0.34357628,1938.7706,2.9595749,1.3444586,-107.13714,-780.06085,-59.815151,-8.6591396,8.6591396,0.33129001,465.44977,349.44269,116.00707,433.70114,31.748627,405.70297,134.22018,233.43562,271.48279,0.75076348,0.24923649,0.93178934,0.068210639,0.87163645,0.28836662,279.99408,0.87154031,0.14516352,2.7419105,1.8699176,1.044677,253.96875
mol2705,O=C(N)[nH0]1c2ccccc2c(C)c1C,187.5,6,0.5,1,3,2.3684244,7.3542361,266,23,9,26,39.138134,1.5053129,12,4,0.14814815,10,27,1,4,0.14814815,16,0,8.2422132,6.809401,4.4909701,3.3273504,0,188.23,14,0,0,11,0,0,0,2,1,0,0,15,10.292529,7.7151785,6.6258979,4.4711971,0,0.61744827,4.9068904,74,2.1970358,1.1575305,-1.1575305,0.28063163,0.3034972,34.500408,23.761095,0,17.238026,0,0,17.440542,51.958797,36.764713,0,0,13.566921,0,6.6511192,0.81346208,0.53963083,0.100148,0.18653795,0.46036914,0.086389944,164.22304,108.94155,20.21804,37.658585,92.940071,17.440542,1.158,-1.1569999,1.158,-1.1569999,0.28065631,0.30337077,0.81346208,0.53963083,0.100148,0.18653795,0.46036914,0.086389944,164.22304,108.94155,20.21804,37.658585,92.940071,17.440542,0.28065631,0.30337077,10.515555,3.8677685,1.648283,7.3285823,2.6123157,1.0866603,1.3674693,30.363516,15.396484,5.558835,1,0,0,1,8,13.566921,0,0,17.742489,126.46796,30.839645,0,2.1849401,32.897186,6.7290487,0,0,5.9423227,0,0,75.289841,0,90.514244,5.6393399,23.862217,1.8990928,0,5.9423227,37.614288,70.572739,4.8299561,66.652031,48.02,0.7103793,201.88162,264.97113,1.947,2.4520915,-100.03992,-571.08459,15.53977,-8.4335899,8.4335899,-0.051109999,34.385231,5.6399407,-5.811553,17.455515,0.19360311,-3.1327486,-0.13405427,3.5783718,0.33810034,7.6518555,23.267067,3.0293269,-100.28085,-568.87628,-3.31477,-8.5258503,8.5258503,-0.13298,0.47619718,1234.5635,2.5610161,2.4498498,-91.34156,-555.91589,-9.1309795,-8.4997301,8.4997301,-0.19446,384.25723,242.32077,141.93646,337.6532,46.604031,280.60745,164.22049,100.38431,116.38696,0.63062125,0.36937878,0.87871659,0.12128342,0.73025942,0.42737123,214.71878,0.96784121,0.049170092,2.2160602,2.0384202,0.49139649,194.48438
mol663,Brc1cc(Br)c(N)c(c1)C(=O)c1ccccc1,98,8,0.5,1,4,2.8317878,7.8933635,500,26,12,26,43.576393,1.676015,9,3,0.11111111,12,27,1,3,0.11111111,14,0,11.954972,7.0414519,6.5221443,4.0653839,0,355.02899,17,0,2,13,0,0,0,1,1,0,0,18,12.413849,8.4138489,8.0922241,5.7828231,0,0.54234898,5.1699252,86,1.997975,1.0395693,-1.0395693,0.18728398,0.28934509,15.621046,29.857702,17.238026,8.458519,0,0,0,68.134659,104.89937,0,0,0,13.566921,6.6511192,0.92354029,0.73083234,0.076459713,0.076459713,0.26916766,0,244.20932,193.25206,20.21804,20.21804,71.175293,0,1.04,-1.04,1.04,-1.04,0.1875,0.28942308,0.92354029,0.73083234,0.076459713,0.076459713,0.26916766,0,244.20932,193.25206,20.21804,20.21804,71.175293,0,0.1875,0.28942308,13.432098,5.7600002,3.0625,12.702087,5.4269052,2.8769591,4.054884,36.883137,12.716863,7.5508027,1,0,0,1,13,13.566921,0,0,17.742489,206.83066,15.158071,0,4.1714001,32.897186,5.6876111,0,0,30.233366,0,0,129.6125,0,94.664932,7.75769,23.862217,0,0,6.37115,8.8669567,156.39948,5.6876111,91.908188,43.09,1.0377983,264.42737,342.09827,4.415,2.7217121,-131.02422,-725.14697,29.562031,-8.8784103,8.8784103,-0.56015998,64.602928,7.3418288,1.0607111,36.234444,0.012360871,-2.0469701,1.0756265,2.8179977,0.27201992,17.120672,35.173733,1.9214516,-130.64413,-721.57739,27.66157,-9.2455301,9.2455301,-0.56494999,0.44741765,4262.7021,3.4650586,1.9908142,-123.18536,-712.1424,32.893188,-9.0292702,9.0292702,-0.61680001,479.02225,165.26962,313.75262,442.65646,36.365776,171.88042,326.30273,148.48299,154.42232,0.34501451,0.65498549,0.92408335,0.07591667,0.3588151,0.68118489,278.15286,1.3886967,0.18169683,2.7881343,1.3771826,1.1884676,255.65625
mol504,OC1OC(Cc2ccccc21)C1CCCCC1,88.599998,9,0.44444445,0.80000001,5,2.8853006,7.8777628,500,26,6,37,45.707855,1.2353474,20,2,0.051282052,6,39,0,2,0.051282052,33,0,10.139554,9.2840929,6.7572603,6.027657,0,232.323,17,0,0,15,0,0,0,0,2,0,0,19,11.664926,9.957819,8.3433371,6.9494896,0,0.56150466,5.2479277,90,1.6338011,1.2471149,-1.2471149,0.17064549,0.29129106,57.658558,30.497244,0,11.154908,10.324173,0,0,28.312479,75.123558,0,0,0,0,10.271297,0.90778518,0.50911707,0.045989051,0.092214853,0.49088293,0.046225801,202.74675,113.70733,10.271297,20.595469,109.63488,10.324173,1.251,-1.247,1.251,-1.247,0.17026378,0.29109862,0.90778518,0.50911707,0.045989051,0.092214853,0.49088293,0.046225801,202.74675,113.70733,10.271297,20.595469,109.63488,10.324173,0.17026378,0.29109862,12.055402,5.3254437,2.5599999,10.408135,4.55268,2.1714082,2.787348,41.339859,23.78014,6.8169785,2,0,0,1,15,2.503756,0,0,0,187.87758,0,13.566921,3.29457,25.385227,0,17.468536,0,10.781946,18.868406,0,70.572739,102.86853,0,6.6664801,10.999887,25.385227,4.4107962,21.366301,0,183.78317,0,0,29.459999,0.68305385,223.34221,340.12399,3.6719999,1.1635437,-123.07934,-849.73022,-101.74753,-9.46486,9.46486,0.27566999,38.684566,7.8442116,-1.0415196,31.638767,0.0089106793,-0.95851964,0.29859048,4.0698423,0.44622785,-5.175755,32.680286,1.1383888,-123.43331,-833.00708,-82.278687,-9.4459896,9.4459896,-0.01241,0.26392984,1956.9568,2.9023149,0.72974175,-115.94374,-834.75092,-82.193909,-9.5309095,9.5309095,0.21146999,446.59146,324.05951,122.53195,406.15518,40.43626,405.39844,152.79735,201.52754,252.60109,0.72562855,0.27437147,0.90945584,0.090544187,0.90776128,0.34214121,267.55811,0.95110804,0.22762701,2.6184559,1.5448545,1.2492725,244.26562
mol683,N(=Nc1ccccc1NNc1ccccc1)c1ccccc1,99.199997,13,0.46153846,0.85714287,7,3.4551842,8.6041098,1203,28,18,38,52.362595,1.3779631,16,5,0.125,18,40,1,6,0.15000001,21,0,11.977331,10.082904,7.0459309,5.6487174,1,288.354,22,0,0,18,0,0,0,4,0,0,0,24,15.037323,12.208896,10.915816,8.2828226,0,0.46637034,5.5849624,108,1.3971889,1.4487022,-1.4487022,0.10155644,0.152832,6.6995511,73.11451,23.937576,0,0,0,0,73.529427,98.03923,18.842079,0,7.7507091,0,0,0.97432804,0.65635264,0.025671989,0.025671989,0.34364736,0,294.16238,198.16144,7.7507091,7.7507091,103.75163,0,1.449,-1.451,1.449,-1.451,0.10144927,0.15230875,0.97432804,0.65635264,0.025671989,0.025671989,0.34364736,0,294.16238,198.16144,7.7507091,7.7507091,103.75163,0,0.10144927,0.15230875,16.84375,9.333333,5.5514975,11.257335,6.1063085,3.5761232,3.1245799,46.748688,18.811312,8.8761311,2,0,0,2,14,18.842079,0,0,18.842079,221.31892,26.798204,0,5.5409999,0,35.776459,0,0,0,33.326015,0,247.00458,0,11.02699,9.0747404,0,33.326015,0,0,46.803448,247.00458,0,0,48.779999,0.69554394,301.91309,414.57336,4.9980001,1.5469629,-145.21291,-996.68585,164.32635,-8.5813904,8.5813904,-0.40823999,72.71727,7.1986589,0.94892311,48.13126,0.027139278,-0.035028953,-0.538872,4.6058292,0.92928994,13.293258,47.182335,1.8197356,-145.38568,-994.31183,143.68312,-8.7074604,8.7074604,-0.49234,0.072429255,4248.9727,3.8386543,1.3175751,-131.15198,-970.01874,164.96616,-8.5649004,8.5649004,-0.48293999,572.11475,315.62857,256.48618,567.95679,4.1579561,457.34583,372.16144,59.142418,85.184387,0.55168754,0.44831246,0.99273229,0.0072676963,0.79939526,0.65050137,332.08887,0.99058807,0.12700845,3.3962245,2.2939825,1.2103548,291.09375
mol3439,s1cc([nH0]c1C(=NNC=1C(=O)N(N(C)C=1C)c1ccccc1)C#N)c1ccccc1,226.5,16,0.5,1,8,3.7317719,9.5071564,2671,48,17,48,79.402283,1.6542141,18,8,0.15686275,17,51,3,9,0.17647059,30,1,17.219913,12.850853,10.069714,5.8600426,1,414.49298,30,0,0,22,0,0,0,6,1,0,1,33,21.087212,15.104083,14.596556,8.3601732,0,0.37824166,6.044394,158,1.3011512,2.1440685,-2.1440685,0.13397495,0.12334534,55.530556,68.993958,26.999058,35.079182,0,12.949531,0,45.466026,112.2702,0,31.038883,0,19.249496,0,0.92099887,0.5103935,0.047229119,0.079001114,0.48960647,0.031771995,375.37787,208.0246,19.249496,32.199028,199.55229,12.949531,2.1429999,-2.1459999,2.1429999,-2.1459999,0.13392441,0.12301957,0.92099887,0.5103935,0.047229119,0.079001114,0.48960647,0.031771995,375.37787,208.0246,19.249496,32.199028,199.55229,12.949531,0.13392441,0.12301957,23.168043,10.744802,5.1679688,15.915433,7.2774334,3.465245,3.8607833,61.024273,28.195726,11.79981,4,0,0,1,16,46.413025,0,0,9.4210396,281.44608,55.122898,0,3.7524841,20.89002,27.802853,23.862217,47.661102,0.92957383,55.073689,0,198.19017,0,67.360451,11.72267,23.862217,67.509682,20.89002,23.044815,8.69907,192.24785,8.0155315,97.500893,84.620003,0.76407719,407.5769,542.47528,3.3110001,4.2619781,-208.77707,-1594.6132,216.64716,-8.4377604,8.4377604,-1.00655,102.58138,34.876305,3.882385,55.076424,0.50267649,-2.0735042,0.60133183,4.8369021,0.85391444,6.6877475,51.194038,4.561666,-210.57462,-1592.9998,165.69063,-8.8494501,8.8494501,-1.20816,0.53457403,10763.485,5.0958643,5.3813181,-187.84158,-1551.9946,176.98253,-8.6072598,8.6072598,-1.35207,690.80737,401.22702,289.58038,650.14423,40.663162,859.82953,621.43951,111.64664,238.39003,0.58080882,0.41919118,0.94113678,0.058863241,1.2446733,0.89958429,427.62836,1.0519292,0.0086626643,5.0947146,2.0782645,0.47418258,394.03125
mol245,O=C1C=CC(=O)C(NCC(OCC)OCC)=C1,70,9,0.44444445,0.80000001,5,3.0716653,7.867847,578,21,0,34,52.467319,1.5431564,17,9,0.2647059,0,34,4,9,0.2647059,30,0,10.063715,7.9307213,5.6210523,3.5604956,1,239.271,17,0,0,12,0,0,0,1,4,0,0,17,12.673362,8.552042,8.1682339,4.2887883,0,0.52255934,5.0874629,76,2.3120251,1.6586419,-1.6586419,0.11867788,0.21117915,76.280579,54.014965,8.6190128,28.071947,0,0,0,62.005161,0,0,0,0,27.270733,5.0075121,0.87645632,0.36086592,0.12354367,0.12354367,0.63913405,0,228.99167,94.283409,32.278244,32.278244,166.9865,0,1.661,-1.6569999,1.661,-1.6569999,0.11860325,0.21122511,0.87645632,0.36086592,0.12354367,0.12354367,0.63913405,0,228.99167,94.283409,32.278244,32.278244,166.9865,0,0.11860325,0.21122511,15.058824,8.1632652,5.4444447,12.1663,6.5004478,4.2856054,4.6521411,36.763481,24.992519,6.4033971,4,0,0,1,9,32.141354,0,0,5.6825762,185.36734,23.61659,0,0.56699997,18.01075,11.375222,78.25071,60.292095,0,2.7567475,0,52.929554,0,66.652031,6.2279701,69.724205,0,18.01075,11.28325,0,52.929554,71.66732,66.652031,64.629997,0.74466348,261.2699,321.31427,0.778,4.8847451,-141.30003,-836.54156,-128.35005,-8.8247299,8.8247299,-1.35523,31.899597,11.987711,-1.0042678,20.170755,0.0043721693,-3.4750454,0.74718696,1.3456351,0.38366657,-2.3560636,21.175022,3.588547,-141.80695,-828.41626,-118.44086,-9.2135801,9.2135801,-1.25747,0.58696246,2856.2871,3.4550624,3.8691912,-130.95364,-820.42053,-122.64242,-8.9262695,8.9262695,-1.44665,498.04846,347.53601,150.51245,433.935,64.113449,577.25732,249.39912,197.02357,327.85822,0.69779557,0.30220443,0.87127066,0.12872934,1.1590384,0.50075275,278.39316,1.009183,0.14968248,3.079998,1.8522357,1.1916149,237.09375
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mol4192,O=C1NC(=O)C(=Cc2cccc(c2)C=C2C(=O)NC(=O)NC2=O)C(=O)N1,340,14,0.5,1,7,3.5311239,9.0957222,1779,41,6,36,65.388245,1.8163401,10,2,0.052631579,6,38,8,4,0.10526316,24,0,12.913591,8.4641018,7.2008128,3.9760678,0,354.27798,26,0,0,16,0,0,0,4,6,0,0,28,18.84457,10.016144,12.329408,5.5993195,0,0.41210872,5.8073549,136,1.5302088,2.9969275,-2.9969275,0.10993733,0.091569744,0,25.592316,4.4170794,34.476051,0,51.798122,34.881084,41.181789,36.764713,0,0,27.133842,54.815247,0,0.45789185,0.51403415,0.26345086,0.54210818,0.48596585,0.27865729,142.43195,159.8956,81.949089,168.6283,151.16466,86.679207,2.993,-2.9979999,2.993,-2.9979999,0.10992315,0.091394261,0.45789185,0.51403415,0.26345086,0.54210818,0.48596585,0.27865729,142.43195,159.8956,81.949089,168.6283,151.16466,86.679207,0.10992315,0.091394261,20.727041,9,5.2992001,14.009017,5.978837,3.4770076,3.2214472,44.039928,19.32007,8.5883102,6,0,0,4,10,81.401527,0,0,22.730305,103.68513,86.679207,0,-0.81459999,72.042999,30.695047,95.448868,0,6.37115,6.37115,0,70.572739,35.286369,47.724434,8.5758801,143.17329,0,72.042999,12.7423,0,70.572739,65.981415,0,150.53999,0.87306267,311.06024,405.78757,-0.094999999,2.7569418,-214.00893,-1368.0281,-130.84073,-10.08714,10.08714,-1.47228,56.518963,20.679852,-26.269453,15.51018,0.10088566,-13.317235,0.96404737,2.1118121,2.6560574,17.152187,41.779633,3.6387608,-214.55904,-1357.2792,-162.65784,-10.1282,10.1282,-1.44376,0.19828336,7380.2261,4.5641799,2.770448,-193.42876,-1334.3286,-170.83041,-10.12031,10.12031,-1.53686,551.57068,296.42667,255.14404,258.07718,293.49353,887.20496,764.92181,41.282619,122.28316,0.53742278,0.46257722,0.467895,0.53210497,1.6085064,1.3868065,320.65588,1.2135406,0.099027626,4.0911837,1.389502,1.2874404,291.9375
mol33,N1=NC(C)=C(CC)C1C,42.5,4,0.5,1,2,1.9372084,6.0310769,83,10,0,20,26.73333,1.3366665,11,4,0.2,0,20,2,4,0.2,18,0,6.1015339,5.2071066,3.2078738,2.5606601,1,123.179,9,0,0,7,0,0,0,2,0,0,0,9,6.8533711,5.4391575,4.2532187,2.9367223,0,0.7642045,4.1699252,42,2.4878621,0.46571559,-0.46571559,0.14096124,0.33917379,46.919247,15.607642,0,0,0,0,0,46.196667,18.747677,0,18.842079,0,0,0,1,0.57265073,0,0,0.42734927,0,146.31331,83.786423,0,0,62.52689,0,0.491,-0.491,0.491,-0.491,0.27087575,0.35437882,1,0.58774531,0,0,0.41225469,0,146.31331,85.994965,0,0,60.318348,0,0.27087575,0.35437882,7.1111112,2.7222223,1.28,5.3962159,1.9847554,0.89737326,1.1900188,21.854723,13.345277,3.719048,2,0,0,0,5,18.842079,0,0,0,106.24239,13.399102,0,1.82129,0,5.513495,0,4.4107962,0,33.326015,0,0,18.868406,99.978043,3.9751999,0,33.326015,4.4107962,0,0,18.868406,5.513495,99.978043,24.719999,0.66173625,146.31331,186.14516,1.569,3.5680127,-63.284462,-305.32617,69.96888,-9.8797798,9.2221603,-5.6202502,53.391079,30.120981,-0.3282409,3.2093232,0.012026245,-0.060021579,-8.4155827,30.081161,38.936386,-1.6168293,3.537564,3.0902889,-63.507324,-303.83557,37.21207,-10.16617,9.66782,-5.9692302,0.6158607,532.85706,2.079874,3.656842,-57.324009,-296.35004,51.712261,-10.1119,9.2950802,-5.7569399,318.55499,199.46242,119.09258,318.55499,0,93.148949,55.61623,80.36985,37.532719,0.62614751,0.37385246,1,0,0.29241091,0.1745891,168.11327,0.89564371,0.14578243,1.869831,1.553964,0.71392882,137.53125
mol4060,OC1NN(c2ccccc2)C(O)C1=Cc1ccc2OCOc2c1,290,12,0.5,1,6,3.3535967,8.7393456,1224,35,12,39,62.643818,1.6062517,16,4,0.095238097,12,42,1,5,0.11904762,29,0,12.216097,9.5579596,7.2995019,4.8034182,1,312.32498,23,0,0,17,0,0,0,2,4,0,0,26,15.811191,11.112519,11.220346,6.7659864,0,0.46357921,5.7004399,126,1.3495775,2.2069256,-2.2069256,0.095997244,0.16864796,8.9080906,55.45002,34.931992,30.597214,20.648346,0,0,63.483059,49.019615,0,0,3.8753545,0,20.542593,0.84322381,0.47631806,0.084944904,0.15677616,0.52368194,0.071831256,242.38998,136.92062,24.417948,45.066292,150.53566,20.648346,2.207,-2.2060001,2.207,-2.2060001,0.096057996,0.168631,0.84322381,0.47631806,0.084944904,0.15677616,0.52368194,0.071831256,242.38998,136.92062,24.417948,45.066292,150.53566,20.648346,0.096057996,0.168631,16.467455,7.0869246,3.3833141,12.759146,5.4226918,2.5642984,3.0082135,45.996689,22.643312,8.3685408,3,0,0,3,14,0,0,0,0,200.90105,28.624102,36.554882,1.4603,93.660248,0,12.079643,22.984112,3.185575,3.185575,0,141.14548,17.643185,13.243604,8.4612303,0,72.770226,20.89002,28.937651,2.7567475,141.14548,40.627296,0,74.190002,0.77300316,287.45627,404.04102,1.702,2.4929006,-177.31595,-1206.4647,-30.7068,-8.5268698,8.5268698,-0.17535,69.636513,20.918871,-1.5842915,36.140041,0.088610381,-5.0912781,0.6717599,3.8231871,1.4592233,7.9940424,37.724335,2.5208564,-177.83043,-1199.4604,-69.268517,-8.4216604,8.4216604,-0.39546001,0.6936301,4717.2539,3.886344,1.7146819,-162.93021,-1183.1248,-53.837818,-8.6509199,8.6509199,-0.30118999,540.78265,339.09082,201.69182,441.83255,98.950104,748.37347,444.93216,137.399,303.44128,0.62703717,0.37296283,0.81702429,0.18297574,1.3838711,0.82275599,319.89508,1.0871159,0.091468066,3.546397,1.8980994,1.0725613,287.29688
mol1244,Clc1ccc(cc1)c1oc(cc1)C=CC(=O)c1ccccc1,127,14,0.5,1,7,3.5471134,8.5760403,1236,29,17,35,48.708565,1.3916733,13,4,0.10810811,17,37,2,5,0.13513513,18,0,12.455943,10.505553,7.2327371,6.0534182,1,308.76398,22,0,0,19,1,0,0,0,2,0,0,24,15.363597,12.656489,10.720346,8.7491493,0,0.46637034,5.5849624,112,1.3616414,1.3545649,-1.3545649,0.13744129,0.33621922,8.9368258,55.45002,16.917038,8.458519,0,0,0,98.03923,90.856468,0,0,0,13.566921,2.503756,0.94547302,0.69544065,0.054527003,0.054527003,0.30455935,0,278.65811,204.96637,16.070677,16.070677,89.762405,0,1.357,-1.3559999,1.357,-1.3559999,0.13706706,0.33554572,0.94547302,0.69544065,0.054527003,0.054527003,0.30455935,0,278.65811,204.96637,16.070677,16.070677,89.762405,0,0.13706706,0.33554572,16.84375,8.203125,4.75,11.858095,5.669826,3.2394674,3.0560608,45.892307,17.505692,8.9651232,1,0,0,0,17,13.566921,0,0,0,244.02921,27.879314,0,5.5223999,0,5.6876111,0,0,32.496613,9.5073462,0,223.85321,17.643185,39.148643,8.9300499,33.369564,0,0,8.6343956,12.135002,211.71822,23.330795,39.148643,30.209999,0.75117195,294.72879,411.04303,5.211,2.2245843,-157.11131,-965.00403,35.975868,-8.67311,8.67311,-1.0744801,54.534904,7.4096503,-1.5625645,37.076138,0.01901702,-3.6280768,0.37272787,3.3498695,0.12546684,6.3075018,38.638702,1.3572159,-156.49995,-958.15338,17.40966,-8.6961203,8.6961203,-1.03596,0.39724863,6887.3223,4.7229338,2.3640003,-145.38832,-946.32709,24.19113,-8.7040195,8.7040195,-1.09357,566.68524,259.57349,307.11179,531.12164,35.563622,352.24121,416.44357,47.538311,64.202377,0.45805579,0.54194421,0.93724275,0.062757269,0.62158173,0.73487633,326.54568,1.0279284,0.031599563,4.1777005,1.8708957,0.74263912,300.375
mol3443,N1=C2C=CC=CC2=C(c2ccccc2)C1=C1N=C2C=CC=CC2=C1c1ccccc1,227,11,0.45454547,0.83333331,6,3.2160602,9.5801687,2153,52,12,48,56.413612,1.1752836,18,2,0.03773585,12,53,9,3,0.056603774,32,0,16.286732,15.392304,10.120495,9.2260675,0,382.466,30,0,0,28,0,0,0,2,0,0,0,35,19.915638,18.501425,14.898979,13.265986,0,0.39430025,6.129283,170,1.3096195,1.5200131,-1.5200131,0.064963497,0.16084543,8.8341589,103.57515,0,0,0,0,0,28.926888,196.07846,0,0,11.365152,0,0,0.96741456,0.67770696,0.032585464,0.032585464,0.32229304,0,337.41467,236.3705,11.365152,11.365152,112.40931,0,1.52,-1.52,1.52,-1.52,0.065131582,0.16052632,0.96741456,0.67770696,0.032585464,0.032585464,0.32229304,0,337.41467,236.3705,11.365152,11.365152,112.40931,0,0.065131582,0.16052632,20.595919,9.0944004,3.8655953,13.29676,5.7742195,2.4254253,2.5592804,63.482273,22.317726,11.94905,2,0,0,0,24,11.365152,0,0,0,297.80414,26.798204,0,6.2667999,0,5.513495,0,0,6.37115,45.455704,0,323.94846,0,0,12.518,0,33.57106,0,18.255795,6.37115,317.57733,5.513495,0,24.719999,0.68700105,348.77982,556.7182,6.3439999,0.066377707,-183.86038,-1536.5443,249.52278,-8.6622105,8.6622105,-2.3844199,98.236214,26.920088,1.9253889,53.370209,0.0020884245,-5.8185282,-1.7508247,5.6133862,0.12569545,14.081271,51.44482,0.069036223,-183.99046,-1526.9943,195.77209,-8.6806202,8.6806202,-2.26193,0.0031910678,5915.2095,3.9326804,0.056178287,-169.70502,-1508.5288,217.76001,-8.7494297,8.7494297,-2.49577,660.05383,392.14844,267.90543,658.005,2.0488615,596.06561,407.21622,124.24302,188.8494,0.59411579,0.40588418,0.99689591,0.0031040825,0.90305603,0.61694396,409.14783,0.95530671,0.094419599,3.2735419,2.8608172,1.0058864,400.35938
mol22,O=C(OC)c1ccc(N2N=N2)cc1,40,8,0.5,1,4,2.7638619,7.0589142,261,17,6,20,36.032188,1.8016095,7,4,0.19047619,6,21,2,4,0.19047619,13,0,6.9675384,4.809401,3.7114706,2.0713673,0,177.16299,13,0,0,8,0,0,0,3,2,0,0,14,9.2591486,5.5604777,6.3088617,2.9663265,0,0.64772749,4.8073549,66,1.765523,0.88789958,-0.88789958,0.33061922,0.35449705,27.206198,36.557255,0,0,0,14.708499,0,75.338623,0,1.0995896,0,0,13.566921,2.503756,0.81998467,0.54104829,0.093991101,0.18001536,0.45895171,0.086024255,140.20166,92.508888,16.070677,30.779177,78.471947,14.708499,0.88999999,-0.88800001,0.88999999,-0.88800001,0.33033708,0.35472974,0.81998467,0.54104829,0.093991101,0.18001536,0.45895171,0.086024255,140.20166,92.508888,16.070677,30.779177,78.471947,14.708499,0.33033708,0.35472974,9.5510206,4.0221605,1.92,6.6133852,2.6897349,1.2461784,1.3683271,23.65155,11.186449,4.5913391,3,0,0,0,6,39.885925,0,0,0,101.10094,25.011396,0,1.5754,2.8792696,7.7454643,10.999887,0,27.047791,68.464836,0,70.572739,0,2.7567475,4.5116501,34.862103,33.080971,2.8792696,3.185575,2.7567475,70.572739,7.7454643,35.383869,54.029999,0.82040912,170.98083,215.94469,-1.6849999,5.584765,-102.99763,-488.24176,126.83315,-8.7026196,8.7026196,-1.88753,78.449577,55.06065,-0.24333879,22.973457,2.4693993e-05,-1.6946659,-9.4222193,10.155046,0.56909788,-0.31738111,23.216797,2.3906553,-103.33971,-487.1684,61.623779,-9.5743504,9.5743504,-0.95918,0.34016478,1570.8297,2.9776802,6.7448721,-92.063301,-471.83844,110.84802,-9.8481903,9.8481903,-2.08042,372.20221,190.13281,182.06938,329.67596,42.526218,169.2182,161.67761,8.0634365,7.5405974,0.51083207,0.48916793,0.88574433,0.11425569,0.45464054,0.43438113,192.14456,1.1168668,0.0093204146,2.9075513,1.2583431,0.28070167,158.625
mol2544,[Br-].BrCC=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,179.5,9,1,0,0,2.9661863,8.9414749,1196,39,18,46,61.73769,1.3421236,21,6,0.12765957,18,47,1,7,0.14893617,28,0,17.998732,12.729168,11.231755,6.8818808,1,476.19199,25,0,2,22,0,0,0,0,0,1,0,26,16.66708,15.16708,11.876175,9.9494896,0,0.41335541,5.7004399,120,1.0492901e-07,1.7846221,-1.7846221,0.063877605,0.56034273,17.275753,102.45132,0,0,0,0,0,85.784325,166.17389,0,0,0,0,55.41769,0.87024748,0.71967632,0.12975253,0.12975253,0.28032365,0,371.6853,307.37592,55.41769,55.41769,119.72707,0,1.7869999,-1.786,1.7869999,-1.786,0.063794069,0.55991042,0.87024748,0.71967632,0.12975253,0.12975253,0.28032365,0,371.6853,307.37592,55.41769,55.41769,119.72707,0,0.063794069,0.55991042,21.301775,10.982699,5.0416665,20.022392,10.295393,4.7166696,8.2455359,62.452652,31.727346,12.187302,0,1,1,0,23,0,55.41769,0,0,356.73758,0,0,1.9356,60.025063,0,0,34.777176,0,0,0,299.93414,0,55.576614,11.2949,58.95583,0,0,0,1.0692306,299.93414,34.777176,55.576614,0,0.86277276,427.10297,551.93213,7.0209999,7.792459,-170.8255,-1374.4619,70.76178,-7.15168,7.15168,-0.73127002,54.637169,3.8985384,8.166131,49.382866,0.017970787,-96.804596,0.24559842,4.3976927,14.135333,-3.3054974,41.216736,15.996421,-171.63228,-1330.8802,126.68466,-6.5672498,6.5672498,-1.81494,11.162346,13352.303,5.2952571,13.042,-162.89005,-1325.5652,100.63238,-8.09093,8.09093,-1.01807,759.18854,335.07306,424.11551,605.25055,153.93803,598.77557,757.47028,89.04245,158.69473,0.44135684,0.55864316,0.79723346,0.20276654,0.78870463,0.99773669,454.78564,1.1906661,0.39084327,2.9010699,2.4159443,1.8136752,399.9375
mol1221,O=C1CCN2C(=O)c3ccccc3CC2C1,125.5,8,0.5,1,4,2.6758657,7.719099,395,27,6,29,42.670017,1.4713799,13,0,0,6,31,2,0,0,23,0,8.9788885,7.7151785,5.6607885,4.4545069,0,215.252,16,0,0,13,0,0,0,1,2,0,0,18,11.120955,8.5436058,7.7540202,5.5244045,0,0.58587331,5.1699252,88,1.7593359,1.1673274,-1.1673274,0.2185425,0.28628534,70.07254,21.326929,8.458519,0,0,12.949531,0,23.164757,36.764713,0,0,0,27.133842,0,0.79945362,0.4355979,0.13575688,0.20054638,0.5644021,0.064789496,159.78746,87.063309,27.133842,40.083374,112.80752,12.949531,1.166,-1.166,1.166,-1.166,0.2186964,0.2864494,0.79945362,0.4355979,0.13575688,0.20054638,0.5644021,0.064789496,159.78746,87.063309,27.133842,40.083374,112.80752,12.949531,0.2186964,0.2864494,11.111111,4.3491125,1.9660494,8.3705997,3.2088478,1.4279724,1.6787488,34.252308,18.107691,6.0975103,2,0,0,0,11,27.133842,0,0,0,142.07559,21.408051,0,1.41637,0,14.070708,27.844185,18.439579,30.233366,18.868406,0,70.572739,37.736813,0,5.9211502,47.724434,3.1243138,0,10.353119,0,127.17796,29.385973,0,37.380001,0.73630053,199.87083,292.34256,0.80800003,3.1659007,-116.64725,-687.93219,-18.885429,-9.2897396,9.2897396,-0.41396999,201.20148,118.1218,0.094385386,62.90369,0.21903947,-3.3279636,0.22790201,19.393826,0.17395464,0.48409382,62.77953,5.1547489,-116.9473,-675.23077,-34.854351,-9.95825,9.95825,-0.95590001,0.45682403,1892.9664,2.9654996,4.7165794,-107.90005,-690.01691,-5.2752199,-7.3028498,7.3028498,-1.1540999,414.17581,271.75299,142.42282,339.10052,75.075264,316.86398,166.065,129.33017,150.79898,0.65612954,0.34387043,0.81873572,0.18126425,0.76504707,0.40095294,231.5294,1.0245521,0.059053712,2.7466152,1.539819,0.66745412,210.09375
mol2761,O=C(O)C(=NNc1cccc(NN=C(CC)C(=O)O)c1)CC,190,12,0.5,1,6,3.4817188,8.6002531,1245,29,6,40,68.515503,1.7128876,18,12,0.30000001,6,40,4,14,0.34999999,30,0,12.328965,8.7236147,6.6925764,4.4426875,0,306.32199,22,0,0,14,0,0,0,4,4,0,0,22,16.53517,9.7067423,10.472764,5.5303698,0,0.43949699,5.4594316,100,2.3246446,2.2185667,-2.2185667,0.13826394,0.14719382,56.052963,17.061544,13.399102,17.238026,20.648346,0,29.416998,54.167339,49.750259,0,26.592789,0,27.133842,15.535081,0.71640575,0.52960634,0.13048749,0.28359425,0.47039366,0.15310676,234.26202,173.17931,42.668922,92.734268,153.81699,50.065342,2.2190001,-2.22,2.2190001,-2.22,0.13835061,0.14729729,0.71640575,0.52960634,0.13048749,0.28359425,0.47039366,0.15310676,234.26202,173.17931,42.668922,92.734268,153.81699,50.065342,0.13835061,0.14729729,20.045454,10.714286,7.421875,14.963726,7.8777833,5.3972082,5.3582268,44.250275,22.913727,8.0790901,6,0,0,6,8,18.842079,0,0,18.842079,153.66786,56.215202,54.267685,2.2116001,0,56.78088,47.724434,50.770454,0,33.326015,0,70.572739,37.736813,72.165527,8.4411001,47.724434,33.326015,50.770454,0,41.289951,108.30955,21.004423,66.652031,123.38,0.77833742,326.99628,393.55939,2.2290001,4.8448086,-179.8895,-1141.2394,-79.109879,-8.8247404,8.8247404,-0.52657002,72.839386,20.301268,2.1503131,35.702408,0.34451529,-2.8584197,0.11072098,2.0080962,3.1159625,14.372378,33.552097,3.5550697,-180.45312,-1135.6194,-91.176842,-8.84445,8.84445,-0.47558999,0.69334614,5774.9888,4.3419666,4.1015272,-162.98659,-1112.4315,-89.078773,-8.9417696,8.9417696,-0.53353,571.83429,325.03323,246.80107,408.12131,163.71301,721.24878,547.89838,78.232185,173.35042,0.56840461,0.43159541,0.71370548,0.28629449,1.2612898,0.9581418,335.71652,1.0772946,0.035442848,4.2635145,1.8503442,0.80266076,284.34375
mol922,O=[N+]([O-])c1ccc(O)cc1,111.5,6,0.5,1,3,2.3442218,6.3056221,120,11,6,15,26.729055,1.7819371,5,2,0.13333334,6,15,1,2,0.13333334,8,0,5.0203247,3.309401,2.6337292,1.8213673,0,139.11,10,0,0,6,0,0,0,1,3,0,0,10,7.5604777,3.9831276,4.6983771,2.6329932,0,0.72192812,4.321928,46,2.3101141,0.92755949,-0.92755949,0.29247072,0.38792884,24.509808,29.548098,0,0,10.324173,6.6995511,0,24.509808,0,0,0,0,33.931049,7.7675405,0.57227546,0.48225206,0.30372629,0.42772454,0.51774794,0.12399825,78.567711,66.208397,41.698589,58.722313,71.081627,17.023724,0.92900002,-0.92799997,0.92900002,-0.92799997,0.29171151,0.38793105,0.57227546,0.48225206,0.30372629,0.42772454,0.51774794,0.12399825,78.567711,66.208397,41.698589,58.722313,71.081627,17.023724,0.29171151,0.38793105,8.1000004,3.4082839,2.2857144,5.5139828,2.2070715,1.420032,1.2169753,17.399965,6.7220349,3.4199867,1,0,0,1,5,0,0,0,0,67.262009,49.089119,13.566921,1.3004,25.385227,7.0856161,0,50.935009,0,0,0,70.572739,0,8.0001755,3.47612,7.0856161,25.385227,50.935009,5.2434282,2.7567475,70.572739,0,0,66.050003,0.86246127,137.29002,161.2942,1.533,5.2480645,-86.807678,-354.09488,-19.537331,-10.07707,10.07707,-1.06555,23.661901,3.6645668,-2.9318194,17.606918,2.2830547e-05,-6.5470881,0.75997812,1.6299247,0.1172308,0.00049087906,20.538738,5.6384268,-87.057236,-353.06375,-11.03757,-9.8876104,9.8876104,-1.21589,0.9459433,750.5025,2.3227203,5.5124478,-79.276543,-343.06778,-31.625219,-10.17647,10.17647,-1.08362,293.80359,155.81273,137.99086,160.07866,133.72493,144.75003,128.05553,17.821869,16.694506,0.53032959,0.46967044,0.54484922,0.45515078,0.49267617,0.43585417,144.67076,1.1904051,1.5944535e-06,1.9988463,1.3546308,0.0025239766,116.85938
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mol1280,OC(c1ccccc1)C(O)c1ccc(OC)cc1,129,11,0.45454547,0.83333331,6,3.150831,8.0208712,645,26,12,34,45.61549,1.341632,16,7,0.2,12,35,0,7,0.2,23,0,10.153528,8.850853,5.7715044,4.6427345,0,244.28999,18,0,0,15,0,0,0,0,3,0,0,19,12.957819,10.250712,8.7195454,6.4494896,0,0.52150291,5.2479277,88,1.8143951,1.6155353,-1.6155353,0.13020942,0.2378554,24.997658,68.173927,9.8098574,0,20.648346,0,0,28.926888,85.784325,0,0,0,0,18.038837,0.84910208,0.51778662,0.070359811,0.15089791,0.48221338,0.080538101,217.69266,132.75005,18.038837,38.687183,123.62978,20.648346,1.614,-1.614,1.614,-1.614,0.13011153,0.23791821,0.84910208,0.51778662,0.070359811,0.15089791,0.48221338,0.080538101,217.69266,132.75005,18.038837,38.687183,123.62978,20.648346,0.13011153,0.23791821,14.409972,6.9632001,3.75,10.856484,5.1511202,2.7367411,3.1068363,39.474689,19.407312,7.0977392,2,0,0,2,14,0,0,0,0,199.269,10.962276,27.133842,2.6531999,61.77034,0,0,0,6.37115,35.383869,0,158.78867,12.937299,5.2434282,6.9577599,0,61.77034,0,24.551876,0,158.78867,0,35.383869,49.689999,0.70842129,256.37982,344.83719,2.6760001,3.2885344,-134.50151,-853.07837,-85.122742,-8.8954802,8.8954802,0.18648,60.230053,9.2070999,0.98461992,39.865417,0.0099188276,-2.5250211,0.44908577,4.3877912,0.60687685,6.3107381,38.880798,2.7281404,-134.86548,-843.37122,-78.678009,-8.8160496,8.8160496,0.01364,0.80460227,2449.8398,3.1667664,2.9048846,-125.931,-837.78326,-77.108841,-9.01719,9.01719,0.062279999,463.539,308.92563,154.61337,384.34311,79.195892,498.60596,249.54597,154.31226,249.05998,0.66645014,0.33354986,0.82914943,0.17085056,1.0756506,0.53834951,278.8175,0.97320634,0.1619589,2.7654843,1.8730829,1.1129447,251.01562
mol1429,FC(F)(F)C1=NN(c2ccccc2)C(=O)C1=NNc1cccc(C)c1C,136,12,0.5,1,6,3.3660817,9.1261969,1657,42,12,41,73.242737,1.7864082,15,6,0.13953489,12,43,3,7,0.1627907,28,0,14.002584,10.618802,7.7438054,5.4047008,0,360.33899,26,0,0,18,0,3,0,4,1,0,0,28,18.896976,12.198306,12.286713,7.4097023,0,0.41210872,5.8073549,138,1.66339,2.0419888,-2.0419888,0.21457793,0.1289898,32.291866,40.822639,0,22.018116,0,0,21.995033,78.677147,61.274521,0,58.44334,0,13.566921,0,0.89193839,0.64408582,0.041225616,0.10806162,0.35591421,0.066836007,293.52762,211.96193,13.566921,35.561954,117.12766,21.995033,2.0439999,-2.04,2.0439999,-2.04,0.21428572,0.12892157,0.89193839,0.64408582,0.041225616,0.10806162,0.35591421,0.066836007,293.52762,211.96193,13.566921,35.561954,117.12766,21.995033,0.21428572,0.12892157,20.727041,8.56633,4.716269,14.904008,6.0718164,3.3086233,3.4805539,48.554893,23.605104,9.1368914,3,0,0,1,16,32.409,0,0,9.4210396,234.47334,39.747734,0,4.0364399,3.0017917,36.420025,23.862217,0,6.37115,33.326015,0,141.14548,0,117.04587,9.4391699,23.862217,78.206352,10.761308,6.37115,23.401724,141.14548,10.772279,66.652031,57.060001,0.82156992,329.08957,438.59808,4.4237599,4.3249974,-221.66006,-1465.8934,-33.781479,-8.8646097,8.8646097,-1.34576,87.812637,26.781343,2.1602829,49.080399,0.0021528671,-3.5616596,0.30699056,5.7884607,0.90150386,5.8532906,46.920116,3.8230665,-221.16408,-1457.7251,-56.974602,-9.0125904,9.0125904,-1.48895,0.42121428,6257.4341,4.1671824,4.9416213,-200.57124,-1423.2661,-64.338882,-8.8296204,8.8296204,-1.5629801,587.92017,283.83481,304.08536,558.14795,29.772213,580.15833,620.33411,20.250546,40.175774,0.4827778,0.51722217,0.94936013,0.050639894,0.98679787,1.0551332,347.3093,1.1328075,0.0078678411,4.2101684,2.1374526,0.37344548,318.09375
mol61,O=C(OC)c1cc2ccccc2cc1C(=O)OC,48.5,8,0.375,0.60000002,5,2.8022113,8.0774822,569,29,10,30,42.884197,1.4294733,12,6,0.19354838,11,31,2,6,0.19354838,18,0,10.097095,8.4641018,5.3650441,3.7320509,0,244.24599,18,0,0,14,0,0,0,0,4,0,0,19,13.120955,9.7067423,8.6682339,5.2828231,0,0.52150291,5.2479277,90,2.1009264,1.4932479,-1.4932479,0.19710952,0.21077664,49.995316,55.601711,0,0,0,29.416998,0,28.926888,49.019615,0,0,0,27.133842,5.0075121,0.74884588,0.44915143,0.13113467,0.25115415,0.5508486,0.12001947,183.54353,110.08786,32.141354,61.558353,135.01402,29.416998,1.492,-1.492,1.492,-1.492,0.19705094,0.211126,0.74884588,0.44915143,0.13113467,0.25115415,0.5508486,0.12001947,183.54353,110.08786,32.141354,61.558353,135.01402,29.416998,0.19705094,0.211126,14.409972,6.43787,3.1346939,10.168867,4.4408741,2.1260498,2.5088143,35.849518,18.866484,6.7516179,2,0,0,0,12,27.133842,0,0,0,175.00198,34.424511,0,2.4130001,0,15.490929,21.999775,0,54.095581,70.767738,0,111.00504,0,0,6.6627002,69.724205,0,0,6.37115,5.1459289,105.85911,15.490929,70.767738,52.599998,0.75785881,245.10188,322.2843,3.082,2.0364602,-140.45067,-836.66925,-117.90887,-9.2543402,9.2543402,-0.92032999,58.143921,6.879673,-1.9725146,37.666687,0.22749108,-1.4079692,0.41683453,3.1693757,0.25403705,9.7838612,39.639202,1.9900643,-140.83371,-829.07922,-119.10461,-9.1013699,9.1013699,-0.94920999,0.016677346,2338.2515,3.0940824,1.7121521,-130.86237,-820.33929,-117.84226,-9.3069801,9.3069801,-0.98320001,455.40033,284.31561,171.0847,382.43472,72.965599,424.19888,255.25838,113.2309,168.94051,0.62432021,0.37567982,0.83977699,0.16022299,0.93148571,0.56051427,261.60651,1.0903078,0.048150774,3.1465144,1.7557157,0.69044864,224.01562
mol3540,S=C(N)NN=C(C)C(=O)Nc1ccc(OC)cc1,234,12,0.5,1,6,3.3306487,8.0009861,716,22,6,32,58.643284,1.8326026,14,9,0.28125,6,32,3,10,0.3125,23,0,10.875206,6.809401,5.486125,2.5713673,0,266.32501,18,0,0,11,0,0,0,4,2,0,1,18,13.543606,7.7151785,8.5240755,3.5436769,0,0.50325835,5.1699252,82,2.2211308,1.7616719,-1.7616719,0.15409325,0.19748895,57.659992,38.316223,55.32209,17.238026,0,12.949531,0,67.767296,0,0,13.296394,0,13.566921,9.2917662,0.87453681,0.36411834,0.080091201,0.12546316,0.63588166,0.045371961,249.60002,103.92238,22.858686,35.80822,181.48586,12.949531,1.76,-1.763,1.76,-1.763,0.15397727,0.19739081,0.87453681,0.36411834,0.080091201,0.12546316,0.63588166,0.045371961,249.60002,103.92238,22.858686,35.80822,181.48586,12.949531,0.15397727,0.19739081,16.055555,8.2268429,6.1440001,13.040895,6.5942788,4.8766756,4.7775168,37.599102,19.978897,7.1659632,3,0,0,3,6,54.372471,0,0,32.846104,128.30086,50.477531,0,0.61479998,61.785305,26.310802,23.862217,0,0,52.046875,0,70.572739,0,86.518219,7.4654799,23.862217,27.662895,17.888229,5.2434282,53.664684,70.572739,8.3000526,113.90191,120.83,0.79906696,285.40823,333.29498,0.64300001,4.8828125,-141.46063,-832.03088,16.3382,-8.5790501,8.5790501,-0.57990003,57.957836,14.721501,-1.5205286,33.131886,0.091431066,-2.0006866,1.5568355,2.258857,3.5320845,6.1973295,34.652412,4.4754267,-143.30418,-827.73505,7.7863402,-8.7306004,8.7306004,-0.47505999,0.19497459,4459.2192,4.0918851,6.3859625,-127.44998,-808.73163,19.96834,-8.6273298,8.6273298,-1.03583,506.27292,377.83847,128.43446,462.7713,43.501625,664.99573,226.42995,249.40401,438.56577,0.74631381,0.25368622,0.91407478,0.085925244,1.3135123,0.44724879,290.29599,1.0884291,0.035714921,3.7365494,1.8204701,0.70614779,244.6875
mol2359,Clc1ccc(NN=C(C#N)c2scc([nH0]2)c2ccc(C)cc2)cc1,172.5,15,0.46666667,0.875,8,3.6035104,8.842783,1535,33,17,37,61.585407,1.6644704,13,6,0.15384616,17,39,1,7,0.17948718,20,1,14.396432,10.196153,8.4358692,5.1814094,0,352.849,24,0,0,18,1,0,0,4,0,0,1,26,16.940947,12.112519,11.652199,7.3264999,0,0.43739632,5.7004399,122,1.4150343,1.4562273,-1.4562273,0.12445383,0.17631368,24.015455,53.763638,20.299505,35.079182,0,0,0,69.97583,95.041069,0,31.038883,0,5.6825762,0,0.98303181,0.60239083,0.016968174,0.016968174,0.39760917,0,329.21356,201.73836,5.6825762,5.6825762,133.15778,0,1.455,-1.457,1.455,-1.457,0.12439863,0.17638984,0.98303181,0.60239083,0.016968174,0.016968174,0.39760917,0,329.21356,201.73836,5.6825762,5.6825762,133.15778,0,0.12439863,0.17638984,18.781065,9.087347,5.25,14.162863,6.7623129,3.8694966,3.9905715,49.828308,19.551691,9.976181,3,0,0,1,16,32.846104,0,0,9.4210396,252.23985,28.774267,0,5.1380038,0,37.430504,0,47.661102,4.115149,16.663008,0,166.40442,0,106.50909,9.9851704,0,64.507896,0,20.716896,30.087906,156.96149,2.7567475,103.75235,61.07,0.79409736,334.89615,444.33972,4.677,2.2051632,-168.07909,-1081.4072,158.86479,-8.5326595,8.5326595,-1.11745,65.197929,12.947822,0.84136021,44.320545,9.6028867e-05,-2.880481,0.57427084,3.6753912,0.55189973,3.679801,43.479187,2.1139774,-168.84937,-1080.4932,136.37408,-8.8747196,8.8747196,-1.30598,0.50909102,9296.498,5.1329288,2.0026155,-150.94693,-1050.8708,155.95569,-8.7811403,8.7811403,-1.48252,620.61359,304.297,316.31659,616.17651,4.4370804,442.75214,460.87329,12.019597,18.121147,0.49031636,0.50968367,0.99285048,0.0071495054,0.71341032,0.74260908,359.71481,1.0507321,0.0015582412,5.2626944,1.5496,0.20774257,335.8125
mol3284,O=C(N)NN=C(C)C1=CC2(C)CCC1C2(C)C,217.5,8,0.5,1,4,2.8736248,7.8666534,506,27,0,38,54.321976,1.4295257,21,8,0.20512821,0,39,3,9,0.23076923,36,0,11.001726,9.0689144,6.1065149,4.916502,0,235.33099,17,0,0,13,0,0,0,3,1,0,0,18,12.844935,9.4307213,7.7774925,5.3062954,0,0.54234898,5.1699252,94,2.0197825,1.4129716,-1.4129716,0.23616238,0.24815176,72.511559,10.964937,0,25.857038,0,0,17.440542,38.358845,68.49794,0,9.4210396,17.442276,0,6.6511192,0.84452677,0.52544898,0.090188354,0.15547322,0.47455105,0.065284856,225.61136,140.37122,24.093395,41.533936,126.77408,17.440542,1.414,-1.4119999,1.414,-1.4119999,0.23620933,0.24858357,0.84452677,0.52544898,0.090188354,0.15547322,0.47455105,0.065284856,225.61136,140.37122,24.093395,41.533936,126.77408,17.440542,0.23620933,0.24858357,13.432098,4.2806182,2.0618014,11.418532,3.5993884,1.7186497,2.4176311,40.984653,23.915346,6.6566076,2,0,0,2,11,22.987961,0,0,27.163528,169.47636,24.140093,0,2.4131,50.785416,7.5867038,0,0,4.4107962,19.848583,0,17.643185,37.736813,157.16628,6.8523102,23.862217,16.663008,22.299025,3.185575,32.897186,55.379993,7.5867038,133.30406,67.480003,0.69509667,267.14529,338.55865,1.6440001,4.6385956,-125.29317,-860.7699,114.85568,-7.3950901,7.3950901,-1.5209399,260.59708,172.56496,-7.0963044,48.837898,0.42976472,-3.5393758,-1.9558787,31.105257,0.94115835,10.552943,55.746632,3.5352366,-125.54241,-851.12091,186.52513,-8.3792801,8.3792801,-0.36251,0.49799299,2117.521,2.9996758,4.9489064,-114.46254,-845.08868,97.261772,-7.6259799,7.6259799,-1.92101,461.40765,320.94772,140.45992,389.46521,71.942436,453.82007,198.32941,180.48781,255.49068,0.69558388,0.30441612,0.84408051,0.15591948,0.98355561,0.42983556,274.59875,0.96844029,0.21217169,2.592231,1.662535,1.194036,243
mol3287,O=C1N(c2ccccc2)c2ccccc2C(O)=C1C(=NNC(=O)c1ccc(OC)cc1)C,217.5,16,0.5,1,8,3.7110422,9.7059841,3025,56,18,53,82.489822,1.5564119,21,9,0.16071428,18,56,4,10,0.17857143,34,0,17.571939,14.505553,9.9216623,7.309401,0,427.45999,32,0,0,25,0,0,0,3,4,0,0,35,22.664562,16.965891,15.507239,10.343337,0,0.3597711,6.129283,168,1.3926899,2.5729699,-2.5729699,0.10564777,0.13927665,42.210896,107.47041,0,8.6190128,10.324173,25.899061,0,104.53201,73.529427,0,9.4210396,3.8753545,27.133842,10.271297,0.81690007,0.54044473,0.097523764,0.18309993,0.45955527,0.085576162,345.78278,228.76295,41.280491,77.503731,194.52354,36.223236,2.5739999,-2.5739999,2.5739999,-2.5739999,0.10567211,0.13908313,0.81690007,0.54044473,0.097523764,0.18309993,0.45955527,0.085576162,345.78278,228.76295,41.280491,77.503731,194.52354,36.223236,0.10567211,0.13908313,25.103674,11.620158,5.6444635,17.273874,7.8913116,3.7976863,4.2597976,64.510651,29.429346,12.132591,4,0,0,2,18,36.554882,0,0,9.4210396,277.20294,65.41851,13.566921,4.4485002,32.012432,13.274315,23.862217,25.385227,30.233366,55.232449,0,234.60483,0,44.082939,12.3148,47.724434,27.662895,46.39777,14.800153,10.756924,229.36139,13.274315,68.709885,91.230003,0.74419135,423.2865,574.39526,4.6350002,1.8376629,-233.68513,-1845.6708,4.0142899,-8.7296,8.7296,-0.75730997,148.60782,19.421185,0.48215139,79.277527,0.51606148,-7.0736246,3.0157549,6.8647566,11.627423,39.512535,78.795372,2.1560633,-234.18983,-1829.5574,-23.30913,-8.8365602,8.8365602,-0.79778999,0.4710066,11467.794,5.1795521,2.0918515,-214.4035,-1806.0219,-22.07012,-8.7142496,8.7142496,-0.82608998,708.96631,431.08383,277.88248,622.63538,86.330948,1109.6097,715.26947,153.20137,394.34033,0.60804558,0.39195439,0.8782298,0.12177017,1.5651094,1.0088906,439.38736,1.0543585,0.025727846,5.2159104,2.1620038,0.83662689,405.42188
mol2740,FC(F)(F)C(C(=O)Nc1c(C)cc(C)cc1C)C(F)(F)F,189,9,0.44444445,0.80000001,5,3.0038354,8.5176096,890,33,6,34,61.252529,1.801545,13,8,0.23529412,6,34,1,8,0.23529412,27,0,11.408086,8.2320509,5.8587437,4.0207257,0,313.241,21,0,0,13,0,6,0,1,1,0,0,21,16.585423,8.878315,9.3362408,4.9423943,0,0.45371634,5.3923173,108,2.8530109,1.9401283,-1.9401283,0.21112095,0.16748817,45.088024,12.796158,0,8.6190128,12.949531,0,18.091003,62.868652,24.509808,0,71.451813,0,13.566921,0.13689101,0.83432794,0.63883102,0.050740235,0.16567205,0.36116898,0.11493182,225.33347,172.53409,13.703812,44.744347,97.543732,31.040535,1.943,-1.9450001,1.943,-1.9450001,0.2110139,0.16709511,0.83432794,0.63883102,0.050740235,0.16567205,0.36116898,0.11493182,225.33347,172.53409,13.703812,44.744347,97.543732,31.040535,0.2110139,0.16709511,19.047619,6.6299357,5,15.295835,5.2615457,3.9321396,3.8323681,36.792309,23.047691,6.5101504,1,0,0,1,17,13.566921,0,0,5.6825762,218.21931,19.649082,0,4.2911601,0,38.788567,23.862217,0,13.967521,0,0,35.286369,0,192.49547,6.4882698,23.862217,89.760681,19.929829,9.5567245,20.767498,35.286369,5.2587838,99.978043,29.1,0.93172795,270.07782,336.1936,3.5055201,4.6284204,-229.11807,-1318.0105,-333.99301,-9.0808802,9.0808802,-0.2529,50.047222,7.717051,-10.0149,22.611195,0.21827462,-5.5771651,0.41655576,3.4184499,1.1448536,15.665694,32.626095,5.068243,-227.80856,-1302.4679,-310.6561,-9.5642595,9.5642595,-0.45508,0.75948411,3630.6272,3.4044859,4.9037027,-209.93254,-1268.3802,-347.25134,-9.3260603,9.3260603,-0.33757001,467.62488,201.52283,266.10202,446.17068,21.454178,391.55887,517.56848,64.579201,126.0096,0.43094978,0.56905019,0.95412093,0.045879036,0.83733541,1.1068027,279.42242,1.2757683,0.043586206,3.1135788,1.7599345,0.65003151,245.53125
mol491,O=[N+]([O-])c1ccccc1C(C#N)C(=O)OC,87.5,7,0.42857143,0.75,4,2.6524751,7.7409215,419,24,6,24,42.81982,1.7841592,8,6,0.25,6,24,2,6,0.25,15,1,8.4141722,5.8867512,4.3222342,2.6933756,1,220.18399,16,0,0,10,0,0,0,2,4,0,0,16,12.129392,6.8449349,7.6125908,3.7247448,0,0.54356444,5,74,2.7356901,1.4592582,-1.4592582,0.19439583,0.21743804,37.25256,60.659168,0,0,0,21.408051,0,0,36.764713,0,17.742489,0,47.497971,2.503756,0.68096238,0.46691477,0.22339281,0.31903762,0.53308523,0.095644794,152.41893,104.50893,50.001724,71.409775,119.31978,21.408051,1.46,-1.457,1.46,-1.457,0.19452055,0.21757035,0.68096238,0.46691477,0.22339281,0.31903762,0.53308523,0.095644794,152.41893,104.50893,50.001724,71.409775,119.31978,21.408051,0.19452055,0.21757035,14.0625,6.6666665,3.495199,9.4519567,4.3491406,2.2292881,2.5692432,28.342344,13.535656,5.5576315,2,0,0,0,9,31.30941,0,0,0,127.63702,57.842854,0,1.374984,0,14.83108,34.862103,98.596107,3.185575,35.383869,4.4107962,70.572739,0,2.7567475,5.3466401,41.94772,31.059357,50.935009,24.198118,2.7567475,70.572739,7.7454643,35.383869,95.910004,0.83615291,223.8287,263.32983,1.2130001,8.0160179,-133.62843,-732.98395,-16.14942,-10.71789,10.71789,-1.2113,38.965752,6.6192231,-4.4175892,23.166859,0.13969392,-6.6511402,1.2152838,3.2047706,1.9754617,4.6199231,27.584448,7.9414878,-133.96338,-724.58264,-2.4093599,-10.56848,10.56848,-1.25462,1.6121659,1512.6567,2.621062,8.2253418,-121.53572,-712.68738,-20.656719,-10.81454,10.81454,-1.34551,402.11563,220.27927,181.83636,309.69461,92.421036,321.60773,264.93558,38.442905,56.67215,0.54780078,0.45219919,0.77016306,0.22983696,0.79978919,0.65885425,225.55444,1.1395581,0.33380345,2.2402029,1.4780624,1.2942935,193.21875
mol3218,O=C1c2ccccc2C(=O)c2c(N)c(ccc12)C=Cc1ccccc1,214,13,0.46153846,0.85714287,7,3.4074445,8.9823408,1496,45,18,40,54.166267,1.3541567,15,3,0.069767445,18,43,3,4,0.093023255,22,0,13.399401,12.005553,8.0063248,7.309401,0,325.367,25,0,0,22,0,0,0,1,2,0,0,28,17.38854,14.38854,12.164703,10.432653,0,0.43513325,5.8073549,136,1.4088078,1.6304207,-1.6304207,0.12022243,0.18473342,13.325171,57.658558,17.238026,16.917038,0,0,0,16.671984,147.05885,0,0,0,27.133842,6.6511192,0.88837123,0.65261126,0.11162878,0.11162878,0.34738874,0,268.86963,197.51579,33.784962,33.784962,105.13879,0,1.6289999,-1.632,1.6289999,-1.632,0.12031922,0.18443628,0.88837123,0.65261126,0.11162878,0.11162878,0.34738874,0,268.86963,197.51579,33.784962,33.784962,105.13879,0,0.12031922,0.18443628,18.367348,7.9349999,3.575254,12.030041,5.0965199,2.2627122,2.4524539,51.425896,17.654104,9.7961092,2,0,0,1,19,27.133842,0,0,17.742489,218.76167,23.61659,0,4.2146001,32.897186,11.375222,0,0,66.837883,0,0,194.07503,35.286369,2.7567475,9.9531403,47.724434,0,0,19.113449,2.7567475,226.97221,46.661591,0,60.16,0.71703756,302.65457,453.76562,4.8920002,2.1745307,-167.77888,-1172.1812,32.325119,-8.5816202,8.5816202,-1.2810301,96.558586,10.093575,-0.57287252,65.529236,0.022023266,-0.43812716,1.8537608,4.9983821,0.93051308,14.061609,66.102112,2.5292673,-167.96198,-1162.4803,36.65226,-8.9734297,8.9734297,-1.16558,0.05586341,6594.9438,4.5021381,1.3592913,-155.47227,-1150.2745,26.634319,-8.6930799,8.6930799,-1.39258,570.5025,307.72729,262.77524,519.9964,50.506115,501.28778,428.84915,44.95208,72.438606,0.53939694,0.46060309,0.91147083,0.08852917,0.87867755,0.75170422,336.95578,1.0296932,0.0082093515,4.6383553,1.636283,0.42026034,315.98438
mol846,N1=NC(C)=CC1C,107.5,4,0.5,1,2,1.7170408,5.2595143,41,4,0,14,20.041843,1.4315603,7,2,0.14285715,0,14,2,2,0.14285715,12,0,4.4717774,3.5773504,2.2245638,1.5773503,1,95.125,7,0,0,5,0,0,0,2,0,0,0,7,5.276021,3.8618073,3.2876937,1.9711971,0,0.86312056,3.8073549,32,2.3387902,0.36424261,-0.36424261,0.14225826,0.43449241,43.256805,12.254904,0,0,0,0,0,37.495354,0,0,18.842079,0,0,0,1,0.50369126,0,0,0.49630874,0,111.84914,56.337433,0,0,55.511707,0,0.41600001,-0.41600001,0.41600001,-0.41600001,0.3125,0.41826922,1,0.61325759,0,0,0.38674238,0,111.84914,68.592339,0,0,43.256805,0,0.3125,0.41826922,5.1428571,1.8518518,1.1851852,3.5537977,1.186264,0.69569856,0.60224885,15.667551,8.9724493,2.7930284,2,0,0,0,3,18.842079,0,0,0,74.625397,13.399102,0,1.04109,0,5.513495,0,0,0,33.326015,18.868406,0,0,66.652031,3.0518,0,33.326015,0,0,18.868406,0,5.513495,66.652031,24.719999,0.69289255,111.84914,137.28679,0.792,3.5019317,-49.769432,-197.97505,83.562088,-10.23993,9.2764397,-5.6736102,53.000374,28.227896,-0.88606656,0.88476115,2.0415298e-05,-0.49610117,-7.6918626,28.428627,37.531914,3.1509347,1.7708278,3.2143059,-49.930927,-198.27399,50.946831,-10.38144,9.6743803,-5.9773502,0.60552531,312.77142,1.8132855,3.599174,-44.34848,-190.25697,65.835907,-10.17928,9.3594599,-5.8196702,276.31772,179.47707,96.84066,276.31772,0,65.509132,35.25,82.636406,30.259129,0.64953148,0.35046849,1,0,0.23707899,0.12757054,130.48183,0.93560779,0.048268333,2.1665583,0.90867066,0.47599405,101.67188
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mol1464,O=C1CCC2C3CCC4CC(OC(=O)C)CCC4(C)C3CCC12C,137.5,12,0.5,1,6,3.2618818,8.8672867,1250,48,0,56,68.218323,1.2181844,32,5,0.084745765,0,59,2,5,0.084745765,57,0,15.475457,14.250712,10.049165,9.2010899,1,332.48398,24,0,0,21,0,0,0,0,3,0,0,27,17.11252,14.405413,11.343008,9.3718109,0,0.44886449,5.7548876,140,1.524035,1.4593776,-1.4593776,0.17767565,0.21384111,159.67596,9.1703148,8.458519,0,0,14.708499,0,69.610504,37.495354,0,0,0,27.133842,2.503756,0.86510968,0.41594115,0.090150535,0.1348903,0.58405888,0.044739764,284.41064,136.74345,29.637598,44.346096,192.01329,14.708499,1.4579999,-1.4579999,1.4579999,-1.4579999,0.1776406,0.21399178,0.86510968,0.41594115,0.090150535,0.1348903,0.58405888,0.044739764,284.41064,136.74345,29.637598,44.346096,192.01329,14.708499,0.1776406,0.21399178,17.415638,6.0205517,2.6441207,16.105877,5.548028,2.4303808,3.7231607,60.703377,38.814625,9.4027958,2,0,0,0,19,27.133842,0,0,0,247.79448,25.670774,0,4.5299001,0,13.433075,65.19297,0,17.643185,0,0,0,169.81564,99.978043,9.2287998,58.724319,0,17.643185,6.4686494,0,169.81564,13.433075,99.978043,43.369999,0.68646318,328.75674,484.34351,4.2119999,2.8921506,-177.47591,-1511.7644,-159.61945,-9.1456404,9.1456404,0.89625001,343.12427,186.42517,-3.2846653,88.5009,0.21589009,-0.3061685,3.0796258,42.668789,0.51132166,23.298401,91.572662,2.5121508,-178.05357,-1471.0382,-120.83324,-9.65804,9.65804,0.34582999,0.56739354,4779.3462,3.7913935,2.4558251,-167.58647,-1502.3303,-156.35982,-9.28862,9.28862,0.75761998,558.55688,438.18463,120.37227,492.63828,65.918625,638.87317,175.50276,317.81238,463.37042,0.78449416,0.21550584,0.88198406,0.11801595,1.1437925,0.31420749,358.28958,0.97417825,0.15903689,3.3151734,1.6351485,1.3220723,341.29688
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mol3992,Clc1ccc(Cl)c(N=Nc2c3N=C(C)C=C([nH0]3[nH0]c2N)C)c1,279.5,10,0.5,1,5,3.2101345,8.6242914,1065,35,11,34,59.141441,1.7394542,12,5,0.1388889,11,36,3,6,0.16666667,22,0,13.390606,8.3094015,7.2032003,3.8153841,0,335.198,22,0,0,14,2,0,0,6,0,0,0,24,15.853006,9.4472294,10.452397,5.1041903,0,0.46637034,5.5849624,118,1.5981764,1.495855,-1.495855,0.12370303,0.18948609,43.511166,21.581291,23.937576,29.080677,0,0,0,86.514969,59.163895,18.842079,9.4210396,5.6825762,6.6511192,0,0.95948011,0.61197114,0.040519867,0.040519867,0.38802889,0,292.0527,186.27568,12.333695,12.333695,118.11071,0,1.492,-1.494,1.492,-1.494,0.12399464,0.18942437,0.95948011,0.61197114,0.040519867,0.040519867,0.38802889,0,292.0527,186.27568,12.333695,12.333695,118.11071,0,0.12399464,0.18942437,16.84375,6.8571429,3.5916824,13.536818,5.4495935,2.8313429,3.353189,43.601517,17.918484,8.5095396,4,0,0,1,10,33.945694,0,0,17.742489,190.25426,49.179329,0,5.2069001,32.897186,21.196325,0,0,0,50.111546,0,80.330696,0,155.11865,9.0673399,0,68.551125,0,0,19.927296,103.46992,2.7567475,144.94931,80.919998,0.85667229,304.38638,391.27914,3.5469999,4.2906713,-170.98332,-1074.0453,157.14864,-8.3653402,8.3653402,-0.99449998,51.18084,9.9160357,0.65346658,32.434013,0.026506636,-1.5285231,-0.87270999,3.8150375,0.39160731,5.8619561,31.780546,3.8457251,-169.54846,-1071.9496,101.42485,-8.8429499,8.8429499,-1.05484,0.18050955,5290.9614,3.9729819,3.2076457,-149.51283,-1044.2216,117.30272,-8.5428696,8.5428696,-0.9569,555.9248,279.15958,276.7652,537.33081,18.593994,416.5061,413.48721,2.3943772,3.0188806,0.50215352,0.49784648,0.96655303,0.03344696,0.74921304,0.74378264,326.86288,1.1858857,0.014987283,3.758945,2.0873013,0.46017966,282.65625
mol706,O=C1OCc2ccc(OC)c(OC)c21,101,6,0.5,1,3,2.414731,7.3490701,272,22,6,24,35.600536,1.4833558,10,4,0.16,6,25,1,4,0.16,18,0,7.9948006,6.3618073,4.1859055,2.2642369,0,194.18599,14,0,0,10,0,0,0,0,4,0,0,15,10.129392,7.0080719,6.7743869,3.0580783,0,0.61744827,4.9068904,72,2.1363778,1.3432071,-1.3432071,0.22114605,0.25708562,49.995316,59.813694,16.917038,0,0,14.708499,0,14.463444,12.254904,0,0,0,13.566921,7.5112681,0.81088364,0.25258291,0.11138862,0.18911633,0.74741709,0.077727713,153.4444,47.796535,21.07819,35.78669,141.43454,14.708499,1.3430001,-1.344,1.3430001,-1.344,0.22114669,0.25669643,0.81088364,0.25258291,0.11138862,0.18911633,0.74741709,0.077727713,153.4444,47.796535,21.07819,35.78669,141.43454,14.708499,0.22114669,0.25669643,10.515555,4.2448978,1.76,8.1589165,3.2231679,1.3143603,1.8783971,27.475929,17.638069,4.9983349,1,0,0,0,7,13.566921,0,0,0,129.40941,39.136806,0,1.6406,21.999775,7.7454643,10.999887,0,30.233366,70.767738,0,35.286369,0,31.413115,4.8870502,34.862103,21.999775,0,16.858006,0,56.212627,7.7454643,70.767738,44.759998,0.7898441,189.23108,245.85358,1.3247401,6.9331727,-117.0173,-613.75623,-113.95794,-9.3553495,9.3553495,-0.65969002,56.41851,19.886955,3.7641826,27.776812,0.043625992,-5.7985229,0.59642613,2.1291265,0.26014134,5.9855647,24.012629,6.4923849,-117.43686,-610.59564,-129.01208,-9.2836704,9.2836704,-0.81704003,1.3016566,1290.3915,2.5778153,6.2850237,-108.95731,-602.20514,-119.7407,-9.3979902,9.3979902,-0.68333,380.68573,290.11191,90.573799,303.43698,77.248749,389.6203,121.73119,199.53812,267.88913,0.76207721,0.23792276,0.79707998,0.20292,1.0234697,0.31976819,204.79056,1.0855961,0.051083289,2.3744807,1.7927766,0.53667092,178.875
mol3921,O=[N+]([O-])C1=CN(C)C(=O)N=C1O,268.5,6,0.5,1,3,2.3698092,6.881063,187,17,0,17,33.512699,1.9713353,5,3,0.17647059,0,17,4,3,0.17647059,13,0,6.0909495,3.0773504,2.9313941,0.53867513,0,171.112,12,0,0,5,0,0,0,3,4,0,0,12,9.3009653,3.4391575,5.5197444,0.74158162,0,0.65002245,4.5849624,58,2.5883853,1.5582057,-1.5582057,0.22513665,0.2176923,36.034847,25.039335,0,0,10.324173,12.949531,24.140093,0,0,0,5.6825762,13.566921,33.931049,7.7675405,0.39399379,0.35971141,0.32617325,0.60600621,0.64028859,0.27983296,66.75676,60.948086,55.265511,102.67931,108.48798,47.413795,1.559,-1.558,1.559,-1.558,0.22514433,0.21758665,0.39399379,0.35971141,0.32617325,0.60600621,0.64028859,0.27983296,66.75676,60.948086,55.265511,102.67931,108.48798,47.413795,0.22514433,0.21758665,10.083333,3.8062284,2.25,6.5005703,2.3427935,1.3348104,1.2691245,18.641966,10.980035,3.5689948,3,0,0,1,3,19.249496,0,0,0,58.227001,71.020676,13.566921,0.12639999,0,19.854486,0,76.320236,0,52.439465,0,17.214357,0,23.862217,3.83002,30.947832,19.909843,76.320236,2.7567475,0,17.214357,9.644557,32.897186,98.720001,0.96563214,169.43607,177.20206,-0.19599999,4.7274637,-113.0611,-506.02771,-27.564699,-10.48907,10.48907,-1.57032,34.479843,12.921098,-3.4935536,21.824791,7.957231e-05,-4.9917774,-0.38528201,1.2602187,1.0811698,-1.1410615,25.318344,4.270565,-113.44514,-504.37579,-35.214748,-10.56341,10.56341,-1.68467,0.74882478,969.43579,2.3802321,5.2333031,-100.95264,-489.04605,-67.407417,-10.2907,10.2907,-1.69961,310.78659,167.04282,143.74379,126.16305,184.62355,260.41974,223.95282,23.299026,36.466927,0.53748399,0.46251604,0.40594751,0.59405249,0.83793747,0.72060001,157.74043,1.3519961,0.02044289,2.1448374,1.3463725,0.3066659,126.5625
mol2708,Clc1c2OC(Oc2c(Cl)c(Cl)c1Cl)c1cc(C)c(C)cc1C,187.5,10,0.5,1,5,3.0996554,8.6372213,988,41,12,34,55.954185,1.6457114,12,4,0.11111111,12,36,0,4,0.11111111,24,0,15.084121,9.7320509,8.0908155,4.9433756,0,378.082,22,0,0,16,4,0,0,0,2,0,0,24,16.179279,10.765066,10.307438,6.3650441,0,0.46637034,5.5849624,122,1.7431772,1.292487,-1.292487,0.15264283,0.2371055,40.597015,30.875143,16.917038,11.154908,0,0,0,62.868652,142.8376,0,0,0,0,5.0075121,0.98386014,0.67915684,0.016139841,0.016139841,0.32084313,0,305.25037,210.71376,5.0075121,5.0075121,99.544106,0,1.294,-1.288,1.294,-1.288,0.15224111,0.23757765,0.98386014,0.67915684,0.016139841,0.016139841,0.32084313,0,305.25037,210.71376,5.0075121,5.0075121,99.544106,0,0.15224111,0.23757765,16.84375,6.1358657,2.8106508,17.476007,6.3776708,2.9252255,5.0661922,46.485516,18.630484,9.0623922,0,0,0,0,18,0,0,0,0,279.79178,21.924551,0,6.8961601,21.999775,0,0,0,12.7423,0,0,49.288795,8.5265026,267.05948,9.2602997,0,21.999775,0,31.755659,14.002426,35.286369,0,256.57263,18.459999,0.91587198,310.25787,412.81097,6.7719998,2.657095,-188.56891,-1169.4952,-42.397419,-9.3053799,9.3053799,-0.70358002,59.677174,7.2000875,1.5968902,44.205452,0.016683355,-1.3882176,0.95182002,5.5416994,0.29696739,1.7614335,42.608562,3.2128899,-185.47733,-1158.1978,-51.995781,-9.5824699,9.5824699,-1.22892,0.23362826,5619.8071,3.8553846,1.9252743,-170.60555,-1147.296,-54.71294,-9.06991,9.06991,-0.57117999,564.04297,214.82375,349.21918,549.56201,14.4809,277.98193,449.79431,134.39545,171.81239,0.38086417,0.61913586,0.97432661,0.025673399,0.49283823,0.79744697,339.55923,1.209439,0.10357983,3.2924368,1.8183265,1.0596319,312.60938
mol1517,Clc1ccc(cc1)c1oc(cc1)C=C(C#N)C(=O)OCC,139.5,13,0.46153846,0.85714287,7,3.4097409,8.4625826,1041,28,11,33,54.690567,1.65729,12,7,0.20588236,11,34,2,8,0.23529412,20,1,12.054411,9.248559,6.6622329,4.7665076,0,301.729,21,0,0,16,1,0,0,1,3,0,0,22,15.242276,10.828063,10.134561,6.548008,0,0.46827638,5.4594316,102,1.7683405,1.5561393,-1.5561393,0.19553162,0.29264122,31.779348,53.339767,39.425083,0,0,0,14.708499,92.2771,29.581947,0,17.742489,0,13.566921,5.0075121,0.88809776,0.53181142,0.062450044,0.11190223,0.46818855,0.049452189,264.14575,158.17596,18.574432,33.282932,139.2527,14.708499,1.556,-1.557,1.556,-1.557,0.19537275,0.29222864,0.88809776,0.53181142,0.062450044,0.11190223,0.46818855,0.049452189,264.14575,158.17596,18.574432,33.282932,139.2527,14.708499,0.19537275,0.29222864,17.355371,8.5850182,5,12.606633,6.1276956,3.5209262,3.6785529,41.847515,18.988483,8.2241507,2,0,0,0,14,31.30941,0,0,0,220.94467,36.633049,0,4.096384,0,7.7454643,34.862103,68.587364,5.4488211,12.692922,0,117.99411,17.643185,72.474655,7.9717002,44.36945,31.059357,0,25.236143,12.135002,105.85911,46.314907,72.474655,63.23,0.79190016,297.42868,381.01898,3.3840001,4.1787534,-162.74396,-955.10223,-15.59514,-8.9476404,8.9476404,-1.58587,36.725998,9.3762617,-4.1790748,27.370007,0.00038833599,-3.0333536,0.22516862,2.676764,0.4862023,-2.9225912,31.549082,3.6279411,-162.22284,-947.2608,-27.655821,-9.0157003,9.0157003,-1.5664999,0.070346087,6293.5435,4.5670848,4.6270781,-149.07185,-935.474,-16.371019,-8.9454603,8.9454603,-1.62001,551.29449,284.71582,266.57867,514.08698,37.2075,443.01779,415.06299,18.137136,27.954807,0.51644957,0.4835504,0.93250883,0.067491159,0.80359554,0.75288796,317.07831,1.075503,0.01560084,4.1665988,1.8734043,0.52042204,280.54688
mol617,O=C(OCC)NNC(=O)NCCC,95,10,0.5,1,5,3.0728495,7.0421,312,12,0,28,46.84132,1.6729043,15,10,0.37037036,0,27,2,10,0.37037036,25,0,7.846065,5.1213202,4.1688147,1.9142135,1,189.215,13,0,0,7,0,0,0,3,3,0,0,12,10.104448,5.276021,6.2019072,1.9142135,0,0.5894835,4.5849624,50,3.3011582,1.7479368,-1.7479368,0.21700479,0.19272341,55.846184,23.482065,0,25.857038,0,0,36.640053,27.44899,18.747677,0,0,34.884552,2.503756,0.13689101,0.67117637,0.37119442,0.16637403,0.32882363,0.62880558,0.1624496,151.38196,83.721863,37.525196,74.165253,141.82535,36.640053,1.748,-1.748,1.748,-1.748,0.21681923,0.19279176,0.67117637,0.37119442,0.16637403,0.32882363,0.62880558,0.1624496,151.38196,83.721863,37.525196,74.165253,141.82535,36.640053,0.21681923,0.19279176,13,8.5917158,8.333333,11.191,7.296,6.9951668,6.2807336,28.027895,20.890104,4.7878737,2,0,0,3,5,27.133842,0,0,24.524654,116.98338,39.14381,0,0.3567,53.787209,12.146593,10.999887,39.365837,0,0,0,0,18.868406,114.37646,4.6983099,58.724319,0,53.787209,0,0,18.868406,51.512428,66.652031,79.459999,0.76926464,225.54721,245.96866,0.41999999,4.8221087,-116.42829,-598.8692,-103.24105,-10.10434,10.10434,0.36873001,5.163094,6.3722591,-4.264596,6.098618,0.015035491,-3.6083264,0.12451164,0.3933627,0.63084525,-7.8406925,10.363214,4.5989943,-116.92193,-598.00964,-105.89109,-10.30683,10.30683,0.68879998,0.55351049,1884.6863,3.1560347,4.9386067,-105.31731,-584.54578,-110.7594,-9.7300196,9.7300196,0.13664,429.93939,315.38037,114.55901,340.58636,89.353012,551.28491,200.24915,200.82137,351.03574,0.73354614,0.26645386,0.79217297,0.207827,1.2822386,0.46576136,234.46213,1.0286918,0.058317259,3.3408356,1.3803165,0.80677724,183.9375
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