diff --git "a/data.csv" "b/data.csv" --- "a/data.csv" +++ "b/data.csv" @@ -1,245 +1,215 @@ ,MaxAbsEStateIndex,MaxEStateIndex,MinAbsEStateIndex,MinEStateIndex,qed,MolWt,HeavyAtomMolWt,ExactMolWt,NumValenceElectrons,NumRadicalElectrons,MaxPartialCharge,MinPartialCharge,MaxAbsPartialCharge,MinAbsPartialCharge,FpDensityMorgan1,FpDensityMorgan2,FpDensityMorgan3,BCUT2D_MWHI,BCUT2D_MWLOW,BCUT2D_CHGHI,BCUT2D_CHGLO,BCUT2D_LOGPHI,BCUT2D_LOGPLOW,BCUT2D_MRHI,BCUT2D_MRLOW,AvgIpc,BalabanJ,BertzCT,Chi0,Chi0n,Chi0v,Chi1,Chi1n,Chi1v,Chi2n,Chi2v,Chi3n,Chi3v,Chi4n,Chi4v,HallKierAlpha,Ipc,Kappa1,Kappa2,Kappa3,LabuteASA,PEOE_VSA1,PEOE_VSA10,PEOE_VSA11,PEOE_VSA12,PEOE_VSA13,PEOE_VSA14,PEOE_VSA2,PEOE_VSA3,PEOE_VSA4,PEOE_VSA5,PEOE_VSA6,PEOE_VSA7,PEOE_VSA8,PEOE_VSA9,SMR_VSA1,SMR_VSA10,SMR_VSA2,SMR_VSA3,SMR_VSA4,SMR_VSA5,SMR_VSA6,SMR_VSA7,SMR_VSA8,SMR_VSA9,SlogP_VSA1,SlogP_VSA10,SlogP_VSA11,SlogP_VSA12,SlogP_VSA2,SlogP_VSA3,SlogP_VSA4,SlogP_VSA5,SlogP_VSA6,SlogP_VSA7,SlogP_VSA8,SlogP_VSA9,TPSA,EState_VSA1,EState_VSA10,EState_VSA11,EState_VSA2,EState_VSA3,EState_VSA4,EState_VSA5,EState_VSA6,EState_VSA7,EState_VSA8,EState_VSA9,VSA_EState1,VSA_EState10,VSA_EState2,VSA_EState3,VSA_EState4,VSA_EState5,VSA_EState6,VSA_EState7,VSA_EState8,VSA_EState9,FractionCSP3,HeavyAtomCount,NHOHCount,NOCount,NumAliphaticCarbocycles,NumAliphaticHeterocycles,NumAliphaticRings,NumAromaticCarbocycles,NumAromaticHeterocycles,NumAromaticRings,NumHAcceptors,NumHDonors,NumHeteroatoms,NumRotatableBonds,NumSaturatedCarbocycles,NumSaturatedHeterocycles,NumSaturatedRings,RingCount,MolLogP,MolMR,fr_Al_COO,fr_Al_OH,fr_Al_OH_noTert,fr_ArN,fr_Ar_COO,fr_Ar_N,fr_Ar_NH,fr_Ar_OH,fr_COO,fr_COO2,fr_C_O,fr_C_O_noCOO,fr_C_S,fr_HOCCN,fr_Imine,fr_NH0,fr_NH1,fr_NH2,fr_N_O,fr_Ndealkylation1,fr_Ndealkylation2,fr_Nhpyrrole,fr_SH,fr_aldehyde,fr_alkyl_carbamate,fr_alkyl_halide,fr_allylic_oxid,fr_amide,fr_amidine,fr_aniline,fr_aryl_methyl,fr_azide,fr_azo,fr_barbitur,fr_benzene,fr_benzodiazepine,fr_bicyclic,fr_diazo,fr_dihydropyridine,fr_epoxide,fr_ester,fr_ether,fr_furan,fr_guanido,fr_halogen,fr_hdrzine,fr_hdrzone,fr_imidazole,fr_imide,fr_isocyan,fr_isothiocyan,fr_ketone,fr_ketone_Topliss,fr_lactam,fr_lactone,fr_methoxy,fr_morpholine,fr_nitrile,fr_nitro,fr_nitro_arom,fr_nitro_arom_nonortho,fr_nitroso,fr_oxazole,fr_oxime,fr_para_hydroxylation,fr_phenol,fr_phenol_noOrthoHbond,fr_phos_acid,fr_phos_ester,fr_piperdine,fr_piperzine,fr_priamide,fr_prisulfonamd,fr_pyridine,fr_quatN,fr_sulfide,fr_sulfonamd,fr_sulfone,fr_term_acetylene,fr_tetrazole,fr_thiazole,fr_thiocyan,fr_thiophene,fr_unbrch_alkane,fr_urea,SMILE -0,12.979199567365146,12.979199567365146,0.07021642993617228,-0.31603516113068175,0.6291898501091339,388.5270000000002,355.2630000000001,388.25260651600007,154,0,0.16242475251770944,-0.3031536855999337,0.3031536855999337,0.16242475251770944,1.0,1.6428571428571428,2.25,19.142144677482474,9.7916251610888,2.4433810724014786,-2.4884576642062073,2.332153519996764,-2.60704840181727,5.954977855591632,-0.1353342805145331,2.7447786121057463,1.4849670774968622,659.6848258992683,19.98491689530906,17.090677477120494,17.090677477120494,13.547679167567425,10.844663703408205,10.844663703408205,8.231286149468943,8.231286149468943,6.529142007103736,6.529142007103736,4.812310141642014,4.812310141642014,-1.5899999999999996,2388176.9748209678,21.126875053662488,9.74826561678181,4.8701494367225715,167.6320037006014,4.899909730850478,5.817220841045895,11.566489892729878,0.0,0.0,0.0,14.488984098994122,4.39041504767482,0.0,0.0,13.344558822616634,76.00384560621421,31.494607549374166,5.538925252383345,13.979489415818463,11.566489892729878,0.0,9.799819461700956,0.0,63.82923543548206,32.72378202956288,35.646140606589334,0.0,0.0,0.0,4.39041504767482,0.0,0.0,59.629016636377045,4.794537184071822,5.817220841045895,68.64829885886752,24.26546827384644,0.0,0.0,0.0,40.620000000000005,0.0,13.979489415818463,0.0,17.13939103979418,24.188339683913952,51.986246898340895,31.39519900570125,12.13273413692322,6.923737199690624,9.799819461700956,0.0,12.979199567365146,0.0,29.952435881350542,0.0,0.3268415615650153,0.1574568215656218,5.787074946442662,7.393641453790295,6.820016434587384,0.0,0.6521739130434783,28,0,4,0,2,2,1,0,1,4,0,5,8,0,2,2,3,4.088200000000003,109.09150000000007,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)C1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)N3CCCCC3 -1,11.207366780045351,11.207366780045351,0.07070861678004547,-0.3841617850844039,0.22626890477470135,276.251,268.18699999999995,276.053492116,100,0,0.27675327821432966,-0.25829036210778444,0.27675327821432966,0.25829036210778444,0.8095238095238095,1.380952380952381,2.0476190476190474,16.62831704860066,9.927010835414094,2.1720319586673065,-2.1081008871975815,2.4063993109084247,-1.9118426978003955,6.259355545900987,-0.38258179476488174,2.5145031678828498,2.356950622505126,1039.9106161724148,14.560113453385563,10.737974215908514,10.737974215908514,10.202708600407236,6.387670563096963,6.387670563096963,4.940244905140447,4.940244905140447,3.913615048508197,3.913615048508197,3.009049745209418,3.009049745209418,-3.08,102888.44062343045,11.722368304640462,3.9570071265219724,1.4526507578698071,117.80312930156845,0.0,5.687386274683562,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,4.907065243988282,24.26546827384644,39.53465577663787,16.838815497391202,10.309535263282466,4.923311048817671,43.6921178361559,0.0,0.0,5.176881927858655,0.0,0.0,63.55232006044674,0.0,0.0,0.0,11.374772549367124,0.0,0.0,4.923311048817671,0.0,15.021383512753854,0.0,53.707818475551534,0.0,32.31734528678877,0.0,72.57,0.0,15.021383512753854,0.0,10.610697323501233,11.073610489148358,26.93112107232398,6.06636706846161,18.19910120538483,24.26546827384644,5.176881927858655,0.0,0.0,0.0,21.792917454018642,19.07953955656337,0.4210846560846564,0.0,14.039791666666668,0.0,0.0,0.0,0.0,21,0,5,0,0,0,4,0,4,4,0,5,2,0,0,0,4,4.890100000000003,82.25540000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C=CC3=C2C4=C1C=CC(=C4C=C3)[N+](=O)[O-])N=O -2,11.26079081632653,11.26079081632653,0.0816435185185187,-4.094169501133788,0.6191194000474585,252.21099999999998,235.07499999999996,252.098741654,94,0,0.4932133003253207,-0.3680401550018008,0.4932133003253207,0.3680401550018008,1.75,2.375,2.875,31.204720494623906,10.280147955041839,2.3397951721795076,-2.2700496497494482,2.434691664958143,-2.443351681348507,7.468605657706644,-0.046552437401191506,2.487103608331271,2.66809677843982,321.5086867895831,12.344934982691242,9.529726949643727,10.424154140643642,7.354172488927955,4.6760119576073365,6.171457072617668,3.6735291873104288,5.139088419222677,2.019244550328309,2.8629798334321617,1.336195087301391,1.8421756184087115,-0.6600000000000001,2899.962807314262,13.405189048239894,5.113219929004744,3.428822481295857,94.20292646912236,15.52698881076514,0.0,0.0,5.959554568743835,0.0,7.822697123132171,4.5237471617118175,14.620670742532347,4.624472791648402,0.0,0.0,14.09534396535438,13.65455394719011,12.586597235060536,18.606679841044024,13.782251691876006,0.0,9.963127455815826,10.726072209797854,6.041840829147961,34.29465431845706,0.0,0.0,0.0,5.733667477162185,0.0,0.0,7.822697123132171,61.15258877491716,13.713268238291548,0.0,0.0,4.992404732635669,0.0,0.0,0.0,100.62,7.822697123132171,9.458459887683805,0.0,12.001395397891795,13.08951281182515,12.173015266242881,0.0,0.0,18.99525369620486,9.516151894347487,10.358140268810587,20.398555839002263,0.0,15.05699892920131,1.1292438271604939,5.551615646258504,0.0816435185185187,-0.1892361111111116,0.0,1.0294066515495088,0.7473272549760634,0.8571428571428571,16,3,8,0,1,1,0,0,0,7,2,9,5,0,0,0,1,-0.7746999999999991,58.589700000000036,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)CC1CN=C(N1OP(=O)(O)OC)N -3,10.499726001511716,10.499726001511716,0.33337962962962986,-0.767222222222222,0.6139269349552833,154.20899999999997,140.09699999999998,154.099379688,62,0,0.3069599366221794,-0.481001466996035,0.481001466996035,0.3069599366221794,1.7272727272727273,2.3636363636363638,2.727272727272727,16.366453165966075,9.993014486896342,2.13837789926486,-2.0589052516709176,2.113335056985079,-2.1203914557251804,5.69780654317981,-0.14133429844705234,1.970359432664213,3.716322884601956,155.4358932985588,8.69023444431199,6.838589549089264,6.838589549089264,5.218744015013407,3.882237964879084,3.882237964879084,2.585637908699492,2.585637908699492,1.619630870967395,1.619630870967395,0.9056302568545813,0.9056302568545813,-0.97,230.53205362171292,10.03,5.787846102768464,4.436051039304817,67.61376918710145,5.106527394840706,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,12.343784214475903,19.765380445542643,6.4208216229260096,6.4208216229260096,5.917906046161393,9.901064578912528,5.969305287951849,0.0,0.0,5.917906046161393,32.60702369139466,0.0,0.0,0.0,12.343784214475903,0.0,0.0,0.0,0.0,11.075832682792555,4.794537184071822,18.261690260637295,32.60702369139466,0.0,0.0,0.0,0.0,37.3,5.969305287951849,4.794537184071822,0.0,5.917906046161393,12.841643245852019,12.841643245852019,0.0,0.0,6.923737199690624,5.920434318855644,11.529877290460965,0.0,0.0,10.499726001511716,8.635428949357522,0.0,1.2765929705215415,0.0,8.05175925925926,2.036492819349962,0.0,0.6666666666666666,11,1,2,0,0,0,0,0,0,1,1,2,5,0,0,0,0,1.9007,44.10080000000001,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,CCCCC(CC#C)C(=O)O -4,15.166264172335602,15.166264172335602,0.0,-1.133227421695134,0.7618512980044224,397.8780000000001,372.6780000000001,397.15684756,148,0,0.31576150274387693,-0.48064199735545227,0.48064199735545227,0.31576150274387693,1.2962962962962963,2.0,2.5925925925925926,35.453001284534395,9.8685028846442,2.4338593007803757,-2.3808922329939217,2.4273375346857797,-2.4966717605093964,6.142047868761677,-0.1392736863930858,3.4218079687859464,2.102497969760387e-06,783.9536473971561,18.585057479767894,15.496391894778482,16.312888475706206,12.37991785310972,9.232205602628506,9.232205602628506,7.668597659636291,7.668597659636291,5.705485268596798,5.705485268596798,4.152164906643838,4.152164906643838,-1.8599999999999999,1414527.5089845473,19.88932838215992,7.279053517677531,3.3832170317671313,163.66359327783923,20.223135460547994,11.735126887207288,5.783244946364939,0.0,0.0,5.969305287951849,9.589074368143644,4.39041504767482,0.0,12.407033161179976,0.0,38.31893620539187,43.826158773643215,11.374772549367124,19.086016810659167,35.53435594486389,0.0,5.316788604006331,5.917906046161393,38.77279930352919,35.97884508535126,23.010490892901494,0.0,0.0,15.116608065707286,15.765187597041944,0.0,12.407033161179976,55.12178491110371,4.794537184071822,18.658864086897914,35.68682061300845,6.06636706846161,0.0,0.0,0.0,72.88,23.48767712152408,14.69560176298435,4.39041504767482,42.16237420878247,24.464285361192275,19.386399651764595,0.0,12.990104268152233,9.799819461700956,12.240525803696954,0.0,15.166264172335602,0.0,28.342470925455686,12.792098442032154,1.7381290154950881,-3.1329741830539986,2.2821170328655893,1.965069969345763,6.013491292190787,0.0,0.5789473684210527,27,2,6,1,2,3,1,0,1,5,2,8,3,1,1,2,4,2.2199200000000006,103.88700000000004,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CN(CCN1)C2=C(C(=C3C(=C2)N(CC(C3=O)C(=O)O)C4CC4)C)F.Cl -5,14.363512275744096,14.363512275744096,0.0,-1.2666914052089295,0.04178343294686805,907.4919999999993,836.9319999999997,906.51457766,348,0,2.0,-0.877405488464903,2.0,0.877405488464903,0.9393939393939394,1.621212121212121,2.257575757575758,,,,,,,,,4.02167836428777,8.166616948035664e-06,2501.2601132548775,47.111426259404304,41.27314907285671,42.68736263522981,31.11023221882024,24.037390633899797,24.037390633899797,19.33123077414086,19.33123077414086,14.103450579714218,14.103450579714218,10.02961380005518,10.02961380005518,-4.613766233766233,125942892456981.75,52.35693696221296,23.406587851465464,11.551039066866096,408.4787820944513,19.564231823388013,12.52478801067431,5.783244946364939,0.0,0.0,34.99140227814348,19.376016284851133,9.984809465271338,0.0,16.960333405933458,116.35570647765833,104.72869467003879,40.801914052841596,29.927246172930605,28.96386485465627,69.55882686972367,0.0,4.9839785209472085,50.48465047487536,139.36349427232776,13.716679505790452,103.92689308977532,0.0,0.0,20.78875887330058,0.0,0.0,0.0,71.62638173861097,19.06280027574374,42.431173476658984,148.36119724010297,97.07895134677567,0.0,11.64912463690315,0.0,143.91,17.670456280478184,19.49013894705617,0.0,53.885612669953346,85.95708724053821,47.658849376803396,57.628653431828866,12.152040213667762,45.92300911926414,41.19762168205162,29.434918626454316,11.014719839672871,0.0,61.504538155299514,13.455430767146956,9.024036803796406,-0.9825476032768513,0.0,22.337959325826795,23.542097030802314,1.270432347398669,0.5272727272727272,66,0,10,1,4,5,0,1,1,9,0,11,20,0,0,0,6,9.005220000000005,265.30349999999925,0,0,0,0,0,1,0,0,0,0,3,3,0,0,3,4,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,5,0,0,0,2,2,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1=C2C=C3C(=C4C(=O)C(C(=C4[N-]3)C5=NC(=CC6=NC(=CC(=N2)C1=C[O-])C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)C.[Mg+2] -6,14.3856656274429,14.3856656274429,0.138721560085024,-1.227176942399012,0.05369548167635253,885.2029999999994,812.6269999999997,884.545186024,348,0,0.320782585651689,-0.514877142575527,0.514877142575527,0.320782585651689,0.9076923076923077,1.6,2.246153846153846,16.533579344214964,9.845758323725681,2.515122684499636,-2.189642858112351,2.4743208245600767,-2.2605641592778083,6.422494062409554,-0.14631365031082688,4.02167836428777,1.213830804245253,2349.654726878,47.111426259404304,40.6577940012063,40.6577940012063,31.110232218820236,24.112673667751487,24.112673667751487,19.41458665833818,19.41458665833818,14.209599371863561,14.209599371863561,10.14382576521166,10.14382576521166,-5.38,125942892456981.75,49.06250208417928,21.738342877232654,10.847802539951857,387.2568281147577,19.897041906447136,12.52478801067431,5.783244946364939,0.0,0.0,11.938610575903699,14.383611552215466,14.977214197907006,0.0,0.0,104.71623487912747,105.23161024680341,51.94313046163752,47.59805093717793,28.96386485465627,34.85691053058074,0.0,5.316788604006331,50.484650474875366,139.36349427232776,13.716679505790452,116.29114947202201,0.0,0.0,5.316788604006331,0.0,0.0,0.0,53.6801174312119,23.857337459815565,35.507436276968356,139.36349427232776,131.26836366992902,0.0,0.0,0.0,139.01,11.887211334113243,19.49013894705617,0.0,36.616065914078504,80.97517967282592,53.35588868985923,57.628653431828866,6.076020106833881,45.075292026407396,53.43814748574856,24.450940105507105,11.048636219957725,0.0,56.47807078436868,14.092002373543647,10.857846762613462,-0.732005372180686,0.0,22.926866128253792,23.709511300262395,1.2857384698476486,0.5272727272727272,65,2,10,1,5,6,0,0,0,10,2,10,20,1,1,2,6,12.130799999999985,262.17749999999916,0,1,1,0,0,0,0,0,0,0,3,3,0,0,3,3,1,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,5,0,0,0,2,2,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C -7,11.300507993639759,11.300507993639759,0.009497059403039021,-0.39207625388947553,0.4153536362325833,458.72700000000026,408.3270000000002,458.3759954599999,188,0,0.06183477594451155,-0.3956952880226437,0.3956952880226437,0.06183477594451155,0.7878787878787878,1.4848484848484849,2.1515151515151514,16.281126332742524,9.331935563899256,2.685143783172833,-2.713236219576854,2.7518592694990356,-2.6563356033524927,5.3374037482743075,-0.21795005818751467,2.729021744359842,1.5811839048967542,847.4797756037972,24.24227620818978,22.376810213503106,22.376810213503106,15.17890520659373,13.855065233800572,13.855065233800572,15.159476902029764,15.159476902029764,13.23808256724863,13.23808256724863,10.70499634753017,10.70499634753017,-0.37999999999999995,14221936.589861061,24.32041648757472,7.099672750084989,2.9110815201425133,201.98651480208886,15.319582184522117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.11528503473751,97.20107462240541,10.82998093879356,18.814814740009524,15.319582184522117,0.0,0.0,0.0,50.24366095486485,118.46148777966505,6.606881964512918,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,34.13439692453164,0.0,50.24366095486485,106.25355500416845,11.64912463690315,0.0,0.0,0.0,60.69,6.103966387748303,15.319582184522117,0.0,45.20079116864189,17.75371813848418,38.524929737556064,19.26246486877803,5.573104530069267,0.0,54.54218050466824,0.0,0.0,0.0,0.0,32.6250701277274,2.0385915828299495,1.44038254808096,0.0,11.744231820343797,16.985057254351226,0.0,0.9333333333333333,33,3,3,5,0,5,0,0,0,3,3,3,1,4,0,4,5,6.112100000000009,133.52140000000003,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)O)C)C -8,2.287361111111111,2.287361111111111,0.21777777777777785,0.21777777777777785,0.5609834515133706,176.83499999999998,166.755,177.98044502,30,2,,,,,1.2,1.6,1.6,,,,,,,,,1.4056390622295665,2.19060968716425,11.119415478763749,4.121320343559642,3.914213562373095,6.768315528622779,2.414213562373095,2.1213203435596424,6.157630052625663,0.9571067811865475,6.4204674733774105,0.4999999999999999,3.354101966249684,0.24999999999999994,1.677050983124842,0.7987012987012987,11.245112497836532,5.798701298701298,4.798701298701299,4.798701298701299,44.17907944549451,0.0,0.0,0.0,0.0,0.0,43.86321659198457,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.14225713191401,0.0,0.0,0.0,22.72095946007055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.14225713191401,0.0,0.0,13.847474399381248,0.0,8.873485060689301,0.0,0.0,0.0,0.0,0.0,0.0,21.14225713191401,0.0,0.0,8.873485060689301,0.0,0.0,13.847474399381248,0.0,3.0275,0.21777777777777785,0.0,0.0,0.0,0.0,0.0,0.0,4.574722222222222,0.0,1.0,5,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,1.567,26.715999999999987,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC[Sn]CC -9,13.847958144071612,13.847958144071612,0.003259186399778846,-1.1991566911458673,0.1697462174712886,634.5460000000005,608.3380000000004,634.132255512,238,0,0.3054939614533279,-0.5071348602302335,0.5071348602302335,0.3054939614533279,0.6739130434782609,1.2391304347826086,1.826086956521739,16.50567033282364,9.86063838671861,2.3586782793962016,-2.314344992202742,2.5344720511379464,-2.3966484386383167,6.068000443888836,-0.14251731995297273,2.9490798234294853,1.6159844481301886,2299.6284870622253,33.513260710043404,24.241796636594593,24.241796636594593,21.61487641607657,14.193152769650203,14.193152769650203,11.587779644846256,11.587779644846256,8.724834400792666,8.724834400792666,6.88950781460855,6.88950781460855,-5.34,9180447013.691532,30.67615897195922,10.634092607623709,4.477557269138401,255.84594654946486,40.11289027664433,22.99804733313562,21.715161567602163,0.0,0.0,11.938610575903699,28.76722310443093,0.0,0.0,0.0,0.0,25.980208536304467,46.222352196033995,58.46725717698456,49.70196464478797,22.711059004833288,0.0,0.0,0.0,63.9466264420785,0.0,85.7171503588104,0.0,34.12495031652961,21.715161567602163,0.0,22.99804733313562,0.0,54.78570772044453,31.90444352159576,10.437299951209736,61.15085638751785,31.310882873210506,0.0,21.899351412323583,0.0,242.25999999999993,126.24597963702003,54.29986007863445,0.0,35.095449212640005,6.06636706846161,6.06636706846161,13.847474399381248,0.0,0.0,0.0,14.580253302440804,11.305793876150672,0.0,76.81764019157433,60.78725448242814,-5.38226623732294,-5.1532881963064305,1.5686473839124662,-5.162647995450635,2.885533161681056,0.0,0.3125,46,6,14,2,2,4,2,0,2,12,6,14,5,0,0,0,6,1.3243799999999997,157.28479999999982,2,0,0,0,0,0,0,4,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C2=C(CC(O1)CC(=O)O)C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6C(OC(CC6=C5O)CC(=O)O)C)O)O -10,10.028324829931973,10.028324829931973,0.09194444444444416,-4.179374999999999,0.391383140902224,201.225,194.169,200.976564324,66,0,0.3208696541717934,-0.4800633594831786,0.4800633594831786,0.3208696541717934,1.6363636363636365,2.090909090909091,2.3636363636363638,33.14981866341077,10.376525680190753,2.1509512410851928,-2.0140370137165133,2.089007358629708,-2.3235293823316274,8.69481860030912,-0.1374237698816943,1.8044296618949505,3.8174336696123663,234.11208517174683,9.068914100752346,5.297475962885031,6.930469124740483,4.827185821959348,2.429237021803788,5.371735662663524,1.6569794801293154,5.0522939174362165,0.7137268397214901,2.808612030345134,0.23057747796295783,1.6474663586847091,-0.3100000000000001,140.74551362780613,10.69,3.90441914542027,6.1027966976264185,66.91648992763078,10.84019487200289,6.041840829147961,0.0,0.0,0.0,15.119445173981012,9.347287057762186,0.0,8.417796984328938,0.0,0.0,10.793897976386724,5.752853606746789,0.0,22.87161143693183,25.913343150367734,0.0,0.0,5.733667477162185,6.041840829147961,5.752853606746789,0.0,0.0,0.0,5.733667477162185,0.0,0.0,10.793897976386724,35.84107397670661,13.944677070100983,0.0,0.0,0.0,0.0,0.0,0.0,117.68999999999998,21.16128600312897,13.212334168400758,0.0,16.546751583133513,0.0,0.0,0.0,0.0,0.0,0.0,15.392944745693253,28.19165816326531,0.0,10.001380385487527,8.164044784580499,4.927731481481482,-1.6713888888888886,-1.2759953703703706,0.0,0.0,-4.087430555555555,0.6666666666666666,11,4,6,0,0,0,0,0,0,5,3,8,4,0,0,0,0,-1.0656999999999996,39.617799999999995,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(C(=O)O)N)SS(=O)(=O)O -11,12.630761420985086,12.630761420985086,0.04203790351181169,-4.759072283950906,0.18372735986385624,545.4380000000003,517.2140000000004,545.141059966,204,0,0.47214006918339174,-0.3935699984685076,0.47214006918339174,0.3935699984685076,1.162162162162162,1.8918918918918919,2.5945945945945947,31.204696379104014,9.925713380699575,2.460097555089173,-2.232210170017852,2.482761246198947,-2.43805903262805,7.4696487375913945,-0.13439727630401288,3.39239736883833,1.3628944787094495,1257.8971044186544,27.06818514289333,19.934882139127385,20.8293093301273,17.379049632180543,11.494685287914537,12.99013040292487,9.144176538899776,10.550305483381418,6.467385552907069,7.479946135635876,4.446997886516721,5.407182785162495,-2.49,130460906.57661822,27.54226716188577,10.708327169428335,5.992970051137657,209.16003345282948,24.580192300033985,24.53980033397978,0.0,5.907179729351506,11.466446624403513,13.512440521335645,38.298972648384,9.35958546900315,0.0,0.0,6.076020106833881,13.847474399381248,30.175042839231356,31.339602750683838,47.78180927653259,19.637056581835182,0.0,14.867866772744893,5.917906046161393,63.43685075470964,13.213763929025836,44.24750436161234,0.0,0.0,16.565798897261814,0.0,0.0,7.822697123132171,80.2054998876428,32.675342884098704,12.841643245852017,31.55673310797451,27.435042576659868,0.0,0.0,0.0,215.70999999999998,86.76546995975427,38.8496634136525,0.0,18.405094737549014,5.573104530069267,4.567099647791355,26.120338077828205,0.0,0.0,10.30076712495354,18.521220231023733,35.21115518160981,0.0,59.918856194360224,22.16612194084532,-0.7317947334380923,-1.989347970950056,0.0,-3.5514760936210386,1.8744466540336227,-4.759072283950906,0.6190476190476191,37,5,15,0,3,3,0,1,1,12,5,16,8,0,2,2,4,-1.6356799999999967,122.00430000000006,0,2,2,0,0,2,1,0,0,0,2,2,0,0,0,1,2,0,0,0,0,1,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)O -12,10.790496976568404,10.790496976568404,0.8235019316368524,-0.8460563114134547,0.6588784479503794,302.373,284.229,302.130679816,114,0,0.10994705219526879,-0.3853033808502934,0.3853033808502934,0.10994705219526879,0.8695652173913043,1.6521739130434783,2.5217391304347827,16.327846691052894,9.781415587135612,2.3476085382969387,-2.30885166522685,2.495517074981204,-2.184571916197598,5.976490210374749,0.01538920326025095,3.0193216888577115,1.9476697284424485,971.2277801567793,15.714813991764817,13.004793176079648,13.004793176079648,11.164703797946451,8.19957230410604,8.19957230410604,6.752407522890458,6.752407522890458,5.585699967330191,5.585699967330191,4.497892428070066,4.497892428070066,-2.1599999999999993,425310.71105756384,13.294679352039854,4.436748439541297,1.5990388490304657,134.57167762661282,10.213054789681411,12.207932775496605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.39820241076966,75.54835638481282,0.0,0.0,10.213054789681411,10.772448428929591,0.0,0.0,0.0,31.97331322103925,0.0,70.28182693771626,0.0,11.126902983393991,0.0,0.0,0.0,0.0,10.213054789681411,12.841643245852019,6.923737199690624,40.02519023398158,42.46456947923127,0.0,21.899351412323583,0.0,40.46,12.207932775496605,10.213054789681411,0.0,0.0,0.0,35.09544921264,27.46280290402058,0.0,24.26546827384644,25.122838405075452,0.0,0.0,0.0,0.0,23.926718946837994,7.850055062148317,0.0,14.443780785462334,0.28946656903502044,2.1566453031830015,0.0,0.23809523809523808,23,2,2,2,0,2,3,0,3,2,2,2,0,0,0,0,5,3.9942200000000048,91.44860000000003,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,3,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C2CCC3=C2C(=CC4=C3C(C(C5=CC=CC=C54)O)O)C=C1 -13,12.513919595616024,12.513919595616024,0.06686933106575954,-0.38265636810279635,0.6156553715769975,284.31100000000004,268.183,284.104858992,108,0,0.22818035543213502,-0.48950645355427685,0.48950645355427685,0.22818035543213502,1.0476190476190477,1.6666666666666667,2.1904761904761907,16.51186400500277,9.844934134165333,2.335108942858402,-2.2128776025070045,2.317183633788325,-2.238983382305759,6.212943394784861,-0.12012884362581804,2.5129094827299614,2.4736867478987934,638.0137712123955,15.405412915006313,11.95890209655901,11.95890209655901,10.133758915185936,6.439958926554859,6.439958926554859,4.483607628378888,4.483607628378888,3.3227349873603558,3.3227349873603558,2.331115849915098,2.331115849915098,-2.6199999999999997,58048.209051062106,14.782146628028213,6.220290668731234,2.6510078847839837,122.92126078687896,9.473725907600098,0.0,0.0,23.08481963604223,0.0,0.0,9.589074368143644,0.0,0.0,6.578935683598497,36.407855449141934,11.639471598530877,11.49101057623066,14.219595082555067,19.06280027574374,11.566489892729878,0.0,0.0,0.0,5.917906046161393,14.219595082555067,71.71769700465293,0.0,0.0,0.0,0.0,0.0,0.0,25.786084975284943,19.06280027574374,0.0,11.48135753785839,66.15424551295592,0.0,0.0,0.0,52.60000000000001,0.0,9.589074368143644,0.0,29.002725682203625,5.573104530069267,5.563451491696996,20.295615189388947,6.076020106833881,30.33183534230805,6.578935683598497,9.473725907600098,10.00583309712774,0.0,24.590436350466113,0.0,1.2176573129251707,-1.244865415301923,9.388566442008901,2.931008125472411,3.7696441956412197,2.675053224993701,0.17647058823529413,21,0,4,1,0,1,1,0,1,4,0,4,5,0,0,0,2,2.5388,78.52100000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=C(C(=O)C(=CC1=O)C(C=C)C2=CC=CC=C2)OC -14,10.596481481481481,10.596481481481481,0.08101851851851882,-0.2638888888888886,0.48347845021948355,120.11099999999999,116.079,120.032362748,44,0,0.37689971999907657,-0.8670344495250681,0.8670344495250681,0.37689971999907657,1.3333333333333333,2.0,2.4444444444444446,16.25605326691855,10.291215020723719,2.000000711011125,-1.9491659430308645,2.204857100161048,-1.8653444516622124,5.539436903204139,-0.2664472873290515,1.8934931172271934,3.1993264386267954,251.4799274363371,6.690234444311989,4.612076558222283,4.612076558222283,4.342535255101096,2.4550812121715366,2.4550812121715366,1.567724693950191,1.567724693950191,0.9729920427483526,0.9729920427483526,0.5397798110110923,0.5397798110110923,-1.56,130.65102508867633,5.5744086021505375,2.138649813272048,0.9700625947479092,52.18588787629345,5.106527394840706,0.0,4.9759724489827555,5.392851322138609,0.0,5.687386274683562,0.0,0.0,0.0,0.0,18.19910120538483,5.749511833283905,6.06636706846161,0.0,5.106527394840706,5.687386274683562,5.392851322138609,0.0,0.0,0.0,0.0,29.241440722829196,0.0,5.749511833283905,5.106527394840706,5.687386274683562,5.749511833283905,0.0,0.0,0.0,5.392851322138609,0.0,24.26546827384644,0.0,4.9759724489827555,0.0,51.209999999999994,0.0,5.106527394840706,0.0,11.436898107967467,0.0,0.0,12.13273413692322,12.13273413692322,0.0,4.9759724489827555,5.392851322138609,0.0,0.0,2.7575925925925926,18.739907407407408,0.08101851851851882,-0.2638888888888886,6.018703703703704,0.0,0.0,0.0,0.0,9,0,3,0,0,0,1,0,1,2,0,3,0,0,0,0,1,1.2447799999999996,30.631999999999998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C(=C1)[N+]#N)[O-] -15,6.25,6.25,0.0,0.0,0.352506380120111,133.899,133.899,133.94415949999998,35,1,3.0,-0.5117743371574808,3.0,0.5117743371574808,0.5714285714285714,0.5714285714285714,0.5714285714285714,,,,,,,,,1.8112781244591327,-8.999999994e-09,38.671034463057104,6.0,3.195194177093147,4.299378760211199,3.0,0.6708203932499369,0.6708203932499369,0.0,0.0,0.0,0.0,0.0,0.0,-1.0105194805194806,14.490224995673062,37.672152666812295,77.76759145279061,43.66740725770631,53.25415688030812,35.502085332886125,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,15.78567466421546,0.0,0.0,0.0,0.0,19.71641066867067,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,35.502085332886125,0.0,0.0,0.0,0.0,0.0,71.37,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,35.502085332886125,0.0,0.0,0.0,18.75,0.0,0.0,0.0,0.0,14.25,0.0,0.0,7,0,3,0,0,0,0,0,0,3,0,4,0,0,0,0,0,0.28661,14.904,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[C-]#N.[C-]#N.[C-]#N.[Fe+3] -16,12.315900188409206,12.315900188409206,0.11344469114806421,-0.11344469114806421,0.46315437150239414,333.3670000000001,316.23100000000005,333.12336882409,124,0,0.261419677507797,-0.4928611451740755,0.4928611451740755,0.261419677507797,0.88,1.68,2.48,16.507819721362562,10.07782781778703,2.185129717575576,-2.084940156423212,2.284597273311121,-2.3201182528247686,6.029180642224459,-0.5652878555673564,2.6694605174579435,2.101690144825802,1148.6619222278048,17.388540578131757,13.945461158787808,13.945461158787808,12.223876650462412,7.899024379890623,7.899024379890623,5.6896823947125945,5.6896823947125945,4.356475116895546,4.356475116895546,3.1520468319761705,3.1520468319761705,-3.3399999999999994,796361.4699496061,15.203127655333953,5.941723295025519,2.407766353664987,143.61959062537053,14.457704428547306,5.386224214464796,17.695867238180888,11.204086992299825,5.559266895052008,0.0,4.794537184071822,0.0,4.567099647791355,0.0,12.13273413692322,18.19910120538483,23.71580192300109,25.672186365481473,14.040825555391454,21.67537336101065,0.0,4.9839785209472085,0.0,0.0,14.219595082555067,71.27842777004287,0.0,17.186409941251373,19.600092450443462,0.0,11.49902366656781,0.0,19.203573603502274,0.0,0.0,0.0,65.71916087499086,0.0,27.36275963569421,0.0,55.2,0.0,4.794537184071822,0.0,5.559266895052008,16.885247881032605,21.976535421229414,0.0,20.416438654168143,59.294879767097314,4.9839785209472085,9.473725907600098,12.724980022299196,0.0,15.06077029984272,2.576802274922315,1.7817617525405227,1.2994825260351057,15.638795220248593,3.537307156461197,0.0,3.213434080983684,0.1,25,1,5,0,0,0,2,2,4,3,1,5,3,0,0,0,4,2.975200000000001,96.71070000000003,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,COC1=C(C=C(C=C1)[N+]2=CC3=C(C=CNC3=O)C4=CC=CC=C42)OC -17,11.87412037037037,11.87412037037037,0.0,-0.8826620370370373,0.9280687353569745,329.87100000000004,305.679,329.154642068,122,0,0.11887503725335287,-0.3800391409716803,0.3800391409716803,0.11887503725335287,0.8260869565217391,1.3043478260869565,1.6956521739130435,35.45300104622415,9.65140837365863,2.4790601076237757,-2.5107892161472103,2.4628420204674994,-2.549710431472752,5.853036380675696,-0.07637460601728686,2.63252480688451,1.562498890625814e-06,583.1046376536526,14.993353063746346,13.26641261767203,14.082909198599756,10.781841641756404,8.340410640166146,8.340410640166146,6.742963356241784,6.742963356241784,5.620565875749226,5.620565875749226,4.417655791440651,4.417655791440651,-1.3499999999999996,229977.3671294308,16.505767468678624,6.641079627443262,2.7997472638522503,144.10353260862425,10.006437125691184,5.601050810983688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,60.6636706846161,42.97596508723255,12.462662452073968,0.0,5.106527394840706,12.407033161179976,0.0,4.899909730850478,11.835812092322787,18.442694056835705,19.634269217737724,71.7905736680101,0.0,0.0,0.0,0.0,0.0,12.407033161179976,29.64070634342891,5.601050810983688,11.835812092322787,23.96854622924601,60.6636706846161,0.0,0.0,0.0,23.47,5.601050810983688,5.106527394840706,0.0,18.32493920734137,5.917906046161393,17.671659389306566,25.93115605767717,0.0,36.39820241076966,29.165378004696915,0.0,0.0,0.0,2.5153935185185183,11.87412037037037,1.1728009259259262,0.8983446712018135,20.464047933988414,2.429848828420257,3.395443751574704,0.0,0.4,23,1,2,0,3,3,2,0,2,2,1,3,3,0,3,3,5,3.6861000000000033,95.78480000000005,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CN2CCC1C(C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.Cl -18,10.61310466290325,10.61310466290325,0.03366079714203862,-0.7535423019386971,0.5814021630459779,421.6250000000001,382.31300000000016,421.29807948800004,168,0,0.08602938409770648,-0.38776481938218493,0.38776481938218493,0.08602938409770648,1.032258064516129,1.8064516129032258,2.5806451612903225,16.516081845687676,9.396077976350588,2.672521421718027,-2.665393417803808,2.707839177963276,-2.6449553515835076,5.857319501601945,-0.2455641360355803,3.2173467658273966,1.4202892727996947,1033.2972277294234,21.81119030894213,19.924011507786663,19.924011507786663,14.588137074321782,12.567638884803838,12.567638884803838,12.525136915368057,12.525136915368057,10.878413000787326,10.878413000787326,8.96427724515892,8.96427724515892,-1.32,14080319.169644639,20.298503130949104,6.169552861013879,2.428854997578648,186.50552472776465,14.827368869587962,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.9703128044567,93.08883735113827,22.0118433963263,17.808983586480295,9.843390348640755,10.902924932081056,0.0,4.9839785209472085,22.665793031116344,102.78841141481226,0.0,35.5228477603919,0.0,0.0,0.0,0.0,0.0,0.0,27.899489502268203,16.57267504612284,22.665793031116344,84.40099522255463,24.26546827384644,0.0,10.902924932081056,0.0,45.25,5.601050810983688,5.106527394840706,0.0,28.452904183686947,5.917906046161393,18.75954929201341,43.00703304671111,11.257379486545457,13.847474399381248,50.02065839386552,4.736862953800049,6.6557432761008695,0.0,3.921196311271167,12.059578208180458,4.377240739883531,1.4106537121021239,8.910333797829288,8.607652594127387,11.557601360505174,0.0,0.7142857142857143,31,2,3,3,1,4,1,1,2,2,2,3,1,2,1,3,6,6.132800000000008,125.20950000000008,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,9,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12CCC(OC1CCC3(C2CCC4C3(C5=C(C4)C6=CC=CC=C6N5)C)C)C(C)(C)O -19,11.851387125170147,11.851387125170147,0.18854823493559736,-4.213916110566503,0.6121469978957416,399.3000000000001,381.1560000000001,399.09438454599984,146,0,0.4722360989477515,-0.3855377629194703,0.4722360989477515,0.3855377629194703,1.4444444444444444,2.259259259259259,3.037037037037037,31.20469663673046,10.127443000137362,2.5224915453247543,-2.2744565525172984,2.5213261774942928,-2.3866991139587177,7.470220550203003,-0.11577261051214073,3.1675269488705062,1.6321296994172803,920.3932761596328,19.181433796945207,14.257158579516423,15.151585770516338,12.892978629188171,8.360157610245027,9.855602725255356,6.2345421727117865,7.640671117193433,4.3340936982420795,5.319299206360938,3.1168244965636824,4.081080154753351,-1.9499999999999997,1693445.430093792,18.41501854023087,6.894624663270029,3.3534548571403993,152.65405837523184,20.05359055539956,24.639219238009446,23.20964188695389,5.907179729351506,0.0,7.822697123132171,18.40913115528681,19.516983847772956,0.0,0.0,6.923737199690624,6.4208216229260096,6.4208216229260096,12.934202039277459,33.14388174382002,30.711617568702692,0.0,19.51903521063298,0.0,44.305180779522416,11.923670568519249,12.654640149529083,0.0,0.0,5.316788604006331,5.817862777835028,0.0,7.822697123132171,60.344935065335484,23.143942746226834,0.0,25.993281616277514,12.654640149529083,0.0,11.16387793838399,0.0,157.92000000000002,32.36249745711195,19.359524466596334,0.0,18.331924471699452,24.005521184236006,0.0,17.22173979732044,0.0,6.923737199690624,20.268724166847957,13.784357277223684,28.443442902820642,0.0,33.713759286102146,13.210588006603519,0.6576093763122539,0.056494050409846785,0.0,-0.2619390606101597,1.6995171044838047,-4.213916110566503,0.5714285714285714,27,3,12,0,2,2,0,2,2,10,3,13,4,0,2,2,4,0.33899999999999936,89.42780000000002,0,1,1,0,0,4,0,0,0,0,1,1,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4C(O3)COP(=O)(O4)O)O -20,8.36111111111111,8.36111111111111,0.0,-1.5,0.22336869450915348,496.048,492.01599999999996,490.032131468,102,0,0.29129547909447084,-0.32775202492854333,0.32775202492854333,0.29129547909447084,0.5294117647058824,0.5294117647058824,0.5294117647058824,,,,,,,,,1.7623469703406625,-3.692307682840236e-08,158.54551832721742,14.309401076758503,7.251943378174432,10.651581640642522,6.9282032302755105,2.260593486680443,2.260593486680443,0.9513396617421527,0.9513396617421527,0.0,0.0,0.0,0.0,-2.2129870129870137,451.1608244072096,29.34407976006215,23.5346675571781,391.128964539835,111.04928772938334,20.82901209910916,0.0,0.0,0.0,20.34647617173017,0.0,0.0,0.0,0.0,40.45727307506229,0.0,0.0,29.174595057647835,0.0,70.35008332848716,0.0,0.0,0.0,0.0,0.0,0.0,40.45727307506229,0.0,0.0,0.0,0.0,0.0,0.0,41.17548827083933,0.0,69.63186813271012,0.0,0.0,0.0,0.0,0.0,253.48,20.34647617173017,0.0,0.0,29.174595057647835,0.0,0.0,0.0,0.0,0.0,0.0,61.28628517417145,0.0,0.0,33.44444444444444,54.55555555555556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17,4,16,0,0,0,0,0,0,8,4,17,0,0,0,0,0,-1.3907999999999996,35.123599999999996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[N+](=O)(O)[O-].[N+](=O)(O)[O-].[N+](=O)(O)[O-].[N+](=O)(O)[O-].[Pu] -21,4.0,4.0,0.0,0.0,0.2896515262194455,68.50699999999999,63.467,68.01412583999999,22,0,-0.14658906651455728,-0.27413882810857587,0.27413882810857587,0.14658906651455728,1.0,1.0,1.0,35.45300009781865,13.007000000000005,0.7258634642797542,-1.2741388281085761,0.6895028228539613,-2.019,5.85300077190251,1.2619999999999993,1.0,0.0,2.7548875021634682,2.0,1.5629488288431148,2.379445409770841,1.0,0.3333333333333334,0.3333333333333334,0.0,0.0,0.0,0.0,0.0,0.0,0.20999999999999996,2.0,10.70825831568882,73.37099773242632,2.21,25.177319580242767,0.0,0.0,0.0,0.0,0.0,0.0,11.685340540532478,0.0,0.0,12.407033161179976,0.0,0.0,0.0,0.0,0.0,12.407033161179976,0.0,0.0,11.685340540532478,0.0,0.0,0.0,0.0,0.0,11.685340540532478,0.0,0.0,12.407033161179976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.04,0.0,0.0,0.0,12.407033161179976,0.0,0.0,0.0,0.0,0.0,11.685340540532478,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,3,4,2,0,0,0,0,0,0,2,2,3,0,0,0,0,0,-0.7594,15.622799999999998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,NN.Cl -22,11.743989984882841,11.743989984882841,0.08450255102040827,-0.544404761904761,0.6237603172475609,253.257,242.16899999999993,253.073893212,94,0,0.290698077087922,-0.5079438746108283,0.5079438746108283,0.290698077087922,0.9473684210526315,1.736842105263158,2.526315789473684,16.267229512978208,9.9995045907789,2.1299247828971377,-2.086334052381839,2.336167763520992,-2.0614288414656277,5.968893550527662,0.4690682261540724,2.3998993266446242,2.454458822914118,820.9787893244467,13.40541291500631,9.921477634980787,9.921477634980787,9.164703797946448,5.800055214967434,5.800055214967434,4.273643073000543,4.273643073000543,3.0313119225284333,3.0313119225284333,2.186366374952594,2.186366374952594,-2.7499999999999996,28203.616886727625,11.346641020829423,4.170292904637657,1.8299478832927507,108.13979944267852,15.19703331062862,5.749511833283905,5.749511833283905,0.0,5.559266895052007,0.0,4.794537184071822,0.0,0.0,0.0,30.33183534230805,23.762552697081826,16.46637642377805,0.0,10.213054789681411,10.902924932081056,0.0,4.9839785209472085,0.0,0.0,0.0,58.88474062681671,0.0,22.6259266499618,5.559266895052007,0.0,11.49902366656781,0.0,15.19703331062862,0.0,0.0,0.0,53.3254737317647,0.0,22.029827915475046,0.0,73.32000000000001,5.559266895052007,15.007591973753234,0.0,11.49902366656781,16.643603701010253,5.386224214464796,12.13273413692322,18.19910120538483,18.19910120538483,4.9839785209472085,0.0,0.0,0.0,14.358677721088434,20.280630590199042,1.1210515873015892,-0.258738189720332,13.665044957797932,0.0,0.0,0.0,0.0,19,3,4,0,0,0,2,1,3,3,3,4,1,0,0,0,3,2.6063000000000005,73.33430000000001,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C(=C(C(=O)N2)O)C3=CC(=CC=C3)O -23,0.0,0.0,0.0,0.0,0.5222319564388276,228.016,226.0,225.034152264,4,0,,,,,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.4675324675324672,0.0,2.4675324675324677,0.1489483967360072,0.1931961843466271,44.31024800736534,0.0,0.0,0.0,0.0,0.0,45.006062881413406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.006062881413406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.006062881413406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.006062881413406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-0.5354,2.79,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[RaH2] -24,12.032317108166918,12.032317108166918,0.10168519568321166,-1.0200754658409636,0.49570568643470003,449.6320000000003,406.28800000000024,449.31412347599996,182,0,0.32246925725882997,-0.47993044761757003,0.47993044761757003,0.32246925725882997,1.03125,1.78125,2.5,16.36685095989419,9.434332361173112,2.632061579860815,-2.62094880207622,2.6791600593856315,-2.584093989633046,5.805052595651866,-0.17450416742456895,3.1040893475338596,1.4475403307863222,727.0057983269172,23.25878406613483,20.05511411399663,20.05511411399663,15.068258454735314,12.915675276883581,12.915675276883581,12.072930036944541,12.072930036944541,10.766788112160006,10.766788112160006,8.982696104090639,8.982696104090639,-1.1400000000000001,12820078.354765039,23.999468343469115,8.900781487346054,3.997227856947538,192.09508691391142,20.63637078852845,6.544756405912575,0.0,5.907179729351506,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,20.771211599071872,104.12481182209602,6.4208216229260096,12.207932775496605,24.90865655266576,11.876485017303356,0.0,5.316788604006331,46.33741721576192,97.18736060382858,6.544756405912575,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,45.948756383234645,9.589074368143644,46.33741721576192,84.97942782833198,0.0,0.0,0.0,0.0,106.86000000000001,5.969305287951849,19.802129157825057,0.0,35.48984984955425,41.92825789989436,44.94575136048208,12.841643245852019,0.0,0.0,26.088000203078202,5.106527394840706,0.0,0.0,22.706126868964596,33.03929778219556,0.14473214540862167,1.8402901067198434,0.0,9.122591139358553,6.646961957352826,0.0,0.9230769230769231,32,4,6,4,0,4,0,0,0,4,4,6,6,4,0,4,4,3.594100000000002,121.65710000000009,1,2,2,0,0,0,0,0,1,1,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C -25,11.020952731031194,11.020952731031194,0.43071499433106575,-0.4992623299319716,0.5962199197516027,260.249,248.15299999999996,260.079706864,98,0,0.33150045686531787,-0.33683938011901654,0.33683938011901654,0.33150045686531787,1.105263157894737,1.8421052631578947,2.526315789473684,16.689232747436016,10.189393679841553,2.036484386124154,-2.0861623883505427,2.0781573313519157,-2.1954072475161266,5.787188357031196,-0.1415198831400186,2.3688081096395517,2.608614849228207,703.1005888857736,13.828062645816686,10.491521967993126,10.491521967993126,9.07538740046941,5.5864161749627295,5.5864161749627295,3.800947654123534,3.800947654123534,2.28468524644726,2.28468524644726,1.601951494254576,1.601951494254576,-2.63,19073.64289881767,12.81730673024945,5.344121770967319,2.9788394598546373,108.35598972027782,9.675177167473267,5.3572304483063045,0.0,0.0,0.0,11.938610575903699,0.0,9.589074368143644,4.7304076419062255,0.0,23.354813932135368,12.13273413692322,25.43054218545912,5.516700717616262,19.26425153561691,22.84153550798476,0.0,4.7304076419062255,5.15571272675054,13.847474399381248,0.0,41.88590936222743,0.0,0.0,10.194819032042938,0.0,0.0,0.0,16.669018217809924,14.426662951880278,0.0,13.847474399381248,41.68439164067166,0.0,10.902924932081056,0.0,69.88999999999999,11.938610575903699,9.589074368143644,0.0,0.0,16.260155380387364,0.0,24.77472561290055,24.26546827384644,6.06636706846161,9.993301310487173,4.8375885837366335,1.3377517951625095,0.0,31.458451348935654,4.932930366591082,0.644538926681784,-0.9299773242630374,8.765972852103804,1.5337925170068027,2.589872851114734,0.0,0.15384615384615385,19,0,6,0,0,0,1,1,2,6,0,6,2,0,0,0,2,0.9952,66.52800000000002,0,0,0,0,0,1,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC(=O)ON=C1C=CN(C2=CC=CC=C12)OC(=O)C -26,0.0,0.0,0.0,0.0,0.34632004712237113,60.996,58.980000000000004,60.98646935409,16,0,3.0,-0.8696814924318097,3.0,0.8696814924318097,0.6666666666666666,0.6666666666666666,0.6666666666666666,,,,,,,,,0.0,-0.0,2.7548875021634682,0.0,1.4717774601895417,2.6264779985687934,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.4524675324675323,0.0,101.42880152970739,25.27209763418891,2.452467532467532,29.203497608719164,10.952383671762727,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.952383671762727,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.31344879137027,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.0,0.0,0.0,0.0,28.31344879137027,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3,2,2,0,0,0,0,0,0,2,0,3,0,0,0,0,0,-0.7343999999999999,9.6256,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[OH-].[OH-].[Al+3] -27,14.578255401104425,14.578255401104425,0.17061020705374585,-3.6666666666666665,0.2808862883048248,707.8500000000001,662.4900000000004,707.2988844000001,268,0,0.28051641214311124,-0.36088046458560485,0.36088046458560485,0.28051641214311124,1.14,1.88,2.6,32.239615911484044,9.719879020103871,2.7057529345464832,-2.4840867465926424,2.4810232424318253,-2.711490645793903,7.845517330305779,-0.3174640583150121,3.774347379796534,7.342218154724192e-07,1911.1049317512543,35.5868467119515,28.54067081008052,29.357167391008247,23.73696776198825,17.38081089859795,19.229122517862454,14.464185341968395,15.9302255407931,11.096087943711954,11.096087943711954,9.106358026008014,9.106358026008014,-3.8199999999999994,142645955496.25555,34.620890328477905,12.745586290700832,5.897976207145313,291.23506866701183,25.2071139814952,12.083681658295921,0.0,17.539345052673266,21.936352523942226,0.0,28.573134110556353,0.0,8.417796984328938,0.0,55.8091283018479,55.48768001793382,54.99067143668066,12.173675229672797,37.19754875887552,38.74259097916913,0.0,25.00049631750497,5.917906046161393,87.54894862330538,26.392953978013743,71.41813459439695,0.0,0.0,5.316788604006331,0.0,0.0,0.0,111.6368291493982,42.08024461090109,5.917906046161393,61.63610583557305,54.727780119305955,0.0,10.902924932081056,0.0,172.57999999999998,39.745019776208395,27.907935931385108,0.0,42.53365562602577,45.028568487040594,17.500973832239268,21.413036928709264,4.899909730850478,37.255572541998674,46.644293615479114,9.289612827490412,32.357490616629775,0.0,51.3324535123864,16.60070410494788,2.8151000386115497,-3.2162418162997097,14.534917886734169,6.600660955828557,2.983472136991534,-1.5918907691634963,0.5277777777777778,50,4,13,1,4,5,2,1,3,8,4,14,6,0,4,4,8,2.365300000000001,184.07279999999955,0,1,0,0,0,1,1,0,0,0,3,3,0,0,0,3,2,0,0,1,1,1,0,0,0,0,0,3,0,0,0,0,0,0,2,0,5,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O -28,11.79107709750567,11.79107709750567,0.16608962952464967,-1.4862726757369615,0.3900602325828288,368.47,336.21400000000006,368.2198887439999,148,0,0.10625345711189092,-0.3921309725455577,0.3921309725455577,0.10625345711189092,0.9615384615384616,1.6153846153846154,2.269230769230769,16.606964130504707,9.571465610056231,2.8247867686192127,-2.5142911776779022,2.7233516756044613,-2.626270167132854,5.308981794985779,-0.22212275920611793,3.2226438855640565,1.6956961604181566,658.6868470400458,19.07698579026012,16.014195277037228,16.014195277037228,11.816003239236894,10.003428813465208,10.003428813465208,10.940125560301718,10.940125560301718,9.404530836479802,9.404530836479802,8.268214846765721,8.268214846765721,-0.24000000000000002,751056.4933940168,17.831229332870855,4.495706831285547,1.6351284126191585,153.72870942420587,30.269499928003576,5.601050810983688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.847474399381248,45.44866693724667,22.665793031116344,35.61796717296058,30.269499928003576,0.0,0.0,0.0,28.583699077277736,94.5972532744108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,66.7516549581478,4.736862953800049,28.583699077277736,53.37823529046652,0.0,0.0,0.0,0.0,113.68,45.75897219340262,25.532636974203527,0.0,30.464566490745398,19.26246486877803,0.0,0.0,13.847474399381248,13.847474399381248,0.0,4.736862953800049,5.823776651864449,0.0,0.0,56.925232570651715,-5.302565665154951,-1.167971230158732,0.0,-0.4849492289199645,7.28981023505081,0.0,1.0,26,5,6,4,1,5,0,0,0,6,5,6,0,4,1,5,5,0.1846999999999998,92.02400000000003,0,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(C2C(O2)C3C1(C(CC45CC(C(C4O)CCC5C3(C)O)(C)O)O)O)C -29,10.021426209372638,10.021426209372638,0.24799697656840514,-4.666666666666666,0.19137169940625973,277.25100000000003,262.131,277.04675206,104,0,0.3943465294963554,-0.39357913946952827,0.3943465294963554,0.39357913946952827,1.1176470588235294,1.4705882352941178,1.7058823529411764,32.25161947093181,10.031761454001764,2.27968403660766,-2.225728170843615,2.010756502922693,-2.4943612758591627,7.794603307244717,-0.11779464307389381,2.219627427770633,0.0,296.60793952793426,14.223614639131597,8.487483131179504,9.30397971210723,7.540111220059325,4.099923357787811,5.496886767794699,2.8923732735396106,3.788040147213054,1.4826839221008985,1.4826839221008985,0.6437826119758238,0.6437826119758238,-0.66,1875.585176466185,18.698400977262693,8.433555800570854,11.600756192959583,96.88001419747698,30.95431424059683,24.598059686374466,0.0,0.0,0.0,10.399000581649606,9.105499747380728,0.0,8.417796984328938,0.0,0.0,0.0,0.0,12.648722793660879,42.743943495144315,16.685161104779162,0.0,0.0,5.733667477162185,24.35373999239287,6.606881964512918,0.0,0.0,0.0,5.733667477162185,0.0,0.0,0.0,75.19618879110782,15.193537765721427,0.0,0.0,0.0,0.0,0.0,0.0,198.60999999999999,41.35962253855539,4.794537184071822,0.0,6.286160523129555,0.0,0.0,0.0,0.0,0.0,0.0,43.68307378823467,31.583333333333332,0.0,10.021426209372638,35.16729544595616,5.039091080876795,0.0,-1.2627777777777778,-4.427141912320484,-0.7045597127739986,-4.666666666666666,0.8333333333333334,17,8,10,0,0,0,0,0,0,8,7,11,5,0,0,0,0,-4.065199999999997,53.323000000000015,0,4,4,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(C(C(C(C=O)N)O)O)O)O.OS(=O)(=O)O -30,11.520961366796296,11.520961366796296,0.03537388657903606,0.03537388657903606,0.5382524883276201,358.5660000000002,320.26200000000006,358.28718045599993,146,0,0.3053010132307046,-0.46536755931969553,0.46536755931969553,0.3053010132307046,0.8076923076923077,1.6153846153846154,2.423076923076923,16.53442189460612,9.442608857720584,2.601208920714709,-2.605926298494754,2.6803248959982833,-2.52939082561774,5.69497772089129,-0.15380428091751064,2.9903919981995988,1.3732300606717436,560.557951631833,17.94094682093905,16.972986351490604,16.972986351490604,12.521640493394058,11.678270458928653,11.678270458928653,11.112819566917086,11.112819566917086,10.403320684159022,10.403320684159022,9.0861921656217,9.0861921656217,-0.53,1495973.5010193314,17.560489266948757,6.24187121100456,2.4554134852981844,159.37883122085606,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,26.689117645233267,104.12481182209602,6.4208216229260096,6.606881964512918,9.53140013787187,5.969305287951849,0.0,0.0,46.33741721576192,90.89733387449338,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.576187252464766,9.53140013787187,46.33741721576192,90.89733387449338,0.0,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,5.969305287951849,29.77559057239388,36.01035185373297,64.20821622926012,0.0,0.0,13.847474399381248,4.736862953800049,5.48200775990684,0.0,11.520961366796296,0.0,1.1749965424836908,5.444155215596204,0.0,16.516468474699412,6.028077307184224,0.0,0.9583333333333334,26,0,2,4,1,5,0,0,0,2,0,2,1,4,1,5,5,5.988600000000006,103.51700000000008,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12CCCCC1CCC3C2CCC4(C3CCC4C5CCC(=O)OC5)C -31,12.022642195767196,12.022642195767196,0.12266345427059688,0.12266345427059688,0.8260211177563686,218.29599999999996,200.15199999999996,218.130679816,86,0,0.1660503243370396,-0.39603095158646323,0.39603095158646323,0.1660503243370396,1.4375,2.125,2.75,16.2499992765163,9.92184952445002,2.293788065550698,-2.1249536879879773,2.323013259022795,-2.0719247948941635,6.032223440083187,0.09453801630742352,2.4933159239840625,2.5901234555590182,446.5388304570266,11.869879009073573,10.131482767902716,10.131482767902716,7.557749310264367,5.829082655873245,5.829082655873245,4.774171350992523,4.774171350992523,3.59741062720553,3.59741062720553,2.777579290875561,2.777579290875561,-1.1500000000000001,4600.167879750596,11.338809720466916,4.02049255259769,1.5747893980088536,96.30086473338038,5.106527394840706,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,12.990104268152233,48.94292361202125,18.08823950237131,0.0,9.901064578912528,5.783244946364939,0.0,0.0,5.917906046161393,33.61285484492389,6.606881964512918,33.88362452694659,0.0,0.0,0.0,0.0,0.0,0.0,17.496654305718565,12.841643245852019,19.76538044554264,39.53553184224742,6.06636706846161,0.0,0.0,0.0,37.3,0.0,4.794537184071822,0.0,18.308032957039252,6.4208216229260096,23.111176098016994,11.126902983393991,0.0,13.847474399381248,12.990104268152233,5.106527394840706,0.0,0.0,12.022642195767196,9.050061334719073,5.53244425547997,0.3927465986394556,2.1197685185185184,1.5157334183673468,6.199937011841774,0.0,0.5,16,1,2,1,0,1,1,0,1,2,1,2,2,0,0,0,2,2.21314,63.904300000000035,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C -32,12.205617943764588,12.205617943764588,0.10028871437872211,-0.9008833129325655,0.3388014053149663,368.5140000000001,332.22600000000006,368.2562742519999,150,0,0.30283955653220485,-0.4812303897852169,0.4812303897852169,0.30283955653220485,1.1923076923076923,1.8846153846153846,2.5384615384615383,16.36530742081663,9.867145496835352,2.3923878498745346,-2.219545641827408,2.346784714241487,-2.234472144969716,5.842200813800938,-0.13670024792884242,2.8179720418615646,2.4882503131783906,469.0218952232582,19.579139501373252,16.323063306427755,16.323063306427755,12.264856091450914,10.108607912128035,10.108607912128035,7.941651547999673,7.941651547999673,5.352542097312798,5.352542097312798,3.7208797678837304,3.7208797678837304,-1.2000000000000002,355957.77441182727,22.84032258064516,11.500029744199884,8.454380325208328,157.04840458672376,15.319582184522117,5.783244946364939,0.0,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,57.600707150914445,26.186202068468653,24.677455338174806,11.70501719873199,24.90865655266576,11.75255023431679,0.0,0.0,11.835812092322787,96.18152945029937,0.0,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,38.77714961757089,9.589074368143644,11.835812092322787,84.47651225156737,12.152040213667762,0.0,0.0,0.0,94.83000000000001,17.67432248668384,19.802129157825057,0.0,30.460700284539744,12.841643245852019,44.94575136048208,0.0,12.999757306524504,6.076020106833881,6.923737199690624,5.106527394840706,0.0,0.0,22.704207202992592,29.31365833828799,-0.9008833129325655,-1.0787680156744146,0.0,11.145226346674791,3.899892773984939,0.0,0.8095238095238095,26,3,5,1,0,1,0,0,0,4,3,5,13,1,0,1,1,3.8652000000000037,101.85440000000006,1,2,1,0,0,0,0,0,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,CCCCCC(C)(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O -33,9.849853972453179,9.849853972453179,0.18297891996304694,-0.30805555555555575,0.27951800233769963,636.3999999999999,619.264,631.759970484,142,0,0.14344241739821184,-0.5055812204468401,0.5055812204468401,0.14344241739821184,0.9230769230769231,1.2307692307692308,1.4230769230769231,79.92182483075497,9.779690501747368,2.263179207741607,-2.2736600873205455,2.426629852187657,-2.187716694814961,9.111926835770877,0.42492541569606795,3.4109440061832355,4.1742852121527187e-07,701.5085944359101,19.645899891012466,13.99346275483114,21.09337785730841,12.072623193949758,7.620678836107396,11.327194398161653,6.311643141106955,10.037597437729218,4.051636228540358,6.813795289503108,2.1765112119568997,4.727597843633199,0.20999999999999994,653263.9960642132,22.498606954147178,9.138907431458605,5.385652653935845,191.15361939528665,14.94991774348146,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,13.847474399381248,99.11214684903781,5.41499046939678,36.48172986056122,14.94991774348146,75.32071548202991,0.0,0.0,0.0,25.366431256526333,12.486885409483257,53.28324932057009,0.0,11.49902366656781,0.0,0.0,11.49902366656781,75.32071548202991,28.80390658691297,10.15185342319683,0.0,24.974377382775238,42.156346337176096,0.0,0.0,0.0,52.99,0.0,10.213054789681411,0.0,16.91401413596459,29.874847896048298,17.73378494790691,0.0,0.0,24.26546827384644,77.56724999117864,16.337802844032566,7.2696193415637875,18.729635193583604,0.0,19.699707944906358,1.7540551776266065,1.032624506592761,7.59031746031746,0.399691358024691,5.0521267951625095,0.0,0.3333333333333333,26,2,3,0,1,1,2,0,2,3,2,8,3,0,1,1,3,7.097700000000006,119.6016,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,1,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br.C1C(O1)CCl -34,12.341632653061225,12.341632653061225,0.02465466742252409,-1.2270138888888893,0.593716675285358,294.347,272.171,294.146723804,116,0,0.18687266528044094,-0.39563289296118187,0.39563289296118187,0.18687266528044094,1.4285714285714286,2.0952380952380953,2.6666666666666665,16.603138403554496,9.447303077446094,2.811109509246211,-2.5854571023158934,2.741750742581595,-2.661050534647143,5.996356968703802,-0.1851748075506226,3.198041206122986,1.9465996971042963,550.8705901272078,15.206742302257043,12.373315838121922,12.373315838121922,9.8379882764219,7.67499635338198,7.67499635338198,7.545378554409679,7.545378554409679,7.104734532115234,7.104734532115234,5.821105975763574,5.821105975763574,-0.7500000000000001,98595.61038477166,13.881633714880333,3.7679797979797978,1.2297125950972105,123.1582236836162,20.056445138322168,11.70501719873199,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,12.999757306524504,31.256391021773304,16.747886984954953,19.31773031677414,24.85098232239399,5.783244946364939,0.0,0.0,22.665793031116348,44.49810123171356,13.213763929025836,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,52.125574646393176,9.53140013787187,22.665793031116348,26.689117645233267,11.64912463690315,0.0,0.0,0.0,90.29,28.638964525273856,20.11411936859394,0.0,24.225939003200644,25.021629740434204,0.0,0.0,6.923737199690624,12.999757306524504,0.0,4.736862953800049,5.769493339002267,0.0,12.341632653061225,31.40834136432351,-1.462593065003779,-0.3833640400604692,0.0,1.2840164399092966,3.959139975434619,0.0,0.8125,21,3,5,3,1,4,0,0,0,5,3,5,1,2,1,3,4,0.031000000000000083,73.30040000000002,0,3,3,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,1,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC2CC3C(CC(C34CO4)(C2(C(C1=O)O)CO)C)O -35,10.253507068883264,10.253507068883264,0.14137735148269792,-0.6836711920054963,0.4903561485345293,428.6570000000002,384.3050000000002,428.32904526799996,174,0,0.08113023624950191,-0.39266957014162285,0.39266957014162285,0.08113023624950191,1.1290322580645162,1.8387096774193548,2.5161290322580645,16.286244269489476,9.608044629133307,2.4982159779922775,-2.437233487262361,2.592039635735373,-2.353571434676573,5.383676766696376,0.04358155102108477,3.038395405693647,1.7621750589316183,752.7094852978898,22.974327015758657,20.27199772788851,20.27199772788851,14.430394668761672,12.28755273914632,12.28755273914632,11.350329380714731,11.350329380714731,8.754440203822742,8.754440203822742,6.319741655722269,6.319741655722269,-1.1600000000000001,5271221.037475738,24.481792505239763,9.370923820850107,5.261237734705379,189.1994837838013,15.319582184522117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,57.22733224007516,86.68732180495681,12.338727669087403,17.808983586480295,15.319582184522117,0.0,0.0,0.0,29.086614654042354,97.37342094541549,0.0,47.60232970114182,0.0,0.0,0.0,0.0,0.0,0.0,33.12856577100241,0.0,29.086614654042354,79.56443735893521,47.60232970114182,0.0,0.0,0.0,60.69,17.808983586480295,15.319582184522117,0.0,5.917906046161393,36.010351853732985,17.567030683064544,31.256391021773304,0.0,13.847474399381248,51.654227710005884,0.0,0.0,0.0,0.0,30.439359561232802,2.929053077984113,1.9105241704809326,0.0,14.974819864726335,14.746243325575817,0.0,0.7142857142857143,31,3,3,3,0,3,0,0,0,3,3,3,5,3,0,3,3,5.726700000000008,128.49140000000008,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C -36,9.776250000000001,9.776250000000001,0.20118055555555547,-0.7517361111111112,0.5848008060253677,186.251,168.10699999999997,186.125594436,76,0,0.11760702560661164,-0.3900120150877595,0.3900120150877595,0.11760702560661164,1.0769230769230769,1.5384615384615385,1.9230769230769231,16.552835612415873,9.656214646062544,2.5777130904122996,-2.579153324434128,2.4897738374279133,-2.6733911189382678,5.070814857524266,-0.31051206184808805,1.9601445835930296,2.3190201827858012,212.20974791941268,9.85337115112852,8.448939851405752,8.448939851405752,5.860825885205691,4.923664635598076,4.923664635598076,5.089278601681796,5.089278601681796,3.804979086653324,3.804979086653324,2.6791034987847273,2.6791034987847273,-0.12,682.1303150903743,9.435606308498535,2.4660710588116466,1.1410211757075235,78.71408048423946,14.94991774348146,5.601050810983688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.53076089108528,0.0,17.808983586480295,14.94991774348146,0.0,0.0,0.0,5.917906046161393,57.02288924238786,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.62308918714539,4.736862953800049,5.917906046161393,33.61285484492389,0.0,0.0,0.0,0.0,49.69,17.808983586480295,10.213054789681411,0.0,11.518956857145081,0.0,12.841643245852019,0.0,6.923737199690624,13.847474399381248,0.0,4.736862953800049,5.784722222222221,0.0,0.0,19.552500000000002,-0.9529166666666666,0.2771527777777776,0.0,0.46273148148148113,5.875810185185186,0.0,1.0,13,2,3,1,2,3,0,0,0,3,2,3,0,1,2,3,3,0.6857,48.306600000000024,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(C2CC(C(O1)(C(C2)O)C)O)C -37,12.749806690954703,12.749806690954703,0.04898551346107216,-1.0333946942974723,0.6227651876315361,404.93400000000014,375.70200000000006,404.17543708799997,152,0,0.303141909102193,-0.45064053777195195,0.45064053777195195,0.303141909102193,1.1071428571428572,1.7857142857142858,2.4285714285714284,35.49570533473538,9.475969286644883,2.6722310246792578,-2.572389362569597,2.6764112737540526,-2.577709861703433,6.322535175596243,-0.18469073474277548,2.899239231036813,1.790031530359441,826.4589592383479,20.482763184195935,17.140349667932096,17.896278613950553,13.049002039601007,10.383688778939158,10.761653251948385,9.718395408332967,10.125595535073574,8.564713644522474,8.89430186556252,7.134915506009539,7.55080947334861,-1.4200000000000002,1615357.525399857,19.877406421476053,6.287112801180581,2.457110693576708,171.26682462258938,4.736862953800049,0.0,17.167540703713566,0.0,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,31.524434396447642,73.84567855910478,23.79183564412701,0.0,19.120474506015515,29.13673507091424,0.0,0.0,28.58369907727774,71.82092934730224,0.0,22.757431095850627,0.0,0.0,0.0,0.0,0.0,11.600939890232516,23.136845991665417,19.120474506015515,28.58369907727774,66.21987853631855,22.757431095850627,0.0,0.0,0.0,60.440000000000005,5.601050810983688,14.383611552215466,0.0,40.20158821179807,23.79183564412701,31.256391021773307,6.923737199690624,12.999757306524504,0.0,19.92349450621513,16.337802844032566,5.786957867819611,6.70707123435794,36.64741455076637,0.6887604455362394,-0.5316809702275972,0.5843338421694911,0.0,8.48414103716683,7.327446436855563,0.0,0.6956521739130435,28,0,4,4,0,4,0,0,0,4,0,5,2,2,0,2,4,4.751700000000005,106.59000000000005,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,5,0,0,0,1,1,0,0,1,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C -38,15.028351179978165,15.028351179978165,0.020450960291779063,-1.358986327817272,0.353504743374602,574.6230000000005,536.3190000000004,574.2414120359999,224,0,0.3028651229913376,-0.4723271102654854,0.4723271102654854,0.3028651229913376,0.975609756097561,1.6829268292682926,2.317073170731707,16.630720675962092,9.329872700809274,2.922181831695127,-2.725430430417774,2.8243276570832276,-2.8189295888282966,5.925147893928037,-0.37339369014929263,3.2564061902171964,1.4388036718807697,1311.2666693521483,29.490834873703704,23.864257465232477,23.864257465232477,19.216811481740574,14.45740885782778,14.45740885782778,13.87277580623956,13.87277580623956,12.586409933237347,12.586409933237347,10.985850537805344,10.985850537805344,-2.3100000000000005,1287834740.836008,27.518850907529806,8.193745496632403,2.8543436095567687,237.0006889114571,38.68418493677566,11.70501719873199,18.177238063448456,0.0,0.0,11.938610575903699,14.383611552215466,0.0,0.0,0.0,20.771211599071872,30.389367852172015,42.934089053423605,48.2750880578295,53.06779648899112,17.72185552226864,0.0,0.0,33.495773969909905,102.20996639245293,6.606881964512918,24.156144551436718,0.0,0.0,0.0,0.0,0.0,0.0,82.0592291503641,33.33106336741566,33.495773969909905,65.36250840508953,23.00984399679307,0.0,0.0,0.0,165.26,87.52457258349067,24.90865655266576,4.794537184071822,31.470397644274634,6.4208216229260096,5.563451491696996,13.847474399381248,19.450063190968738,19.913841467842857,0.0,23.364602752253543,29.470256570882142,0.0,39.65533373544897,35.362406513164764,-4.9333718836953455,-3.5635591844627097,1.8392581391131972,-2.2686224667513897,7.854965242967031,0.0,0.7666666666666667,41,3,11,4,2,6,0,1,1,11,3,11,3,4,2,6,7,1.4661,136.72540000000004,0,3,3,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,2,4,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O -39,14.613538182703147,14.613538182703147,0.2636213715765765,-3.9785887567308587,0.049056291618448516,952.6480000000006,924.4240000000002,952.0817956360003,354,0,0.34035976377438937,-0.5041437395684174,0.5041437395684174,0.34035976377438937,0.5735294117647058,1.0735294117647058,1.6764705882352942,16.750152856709583,9.699662008057903,2.700481559446353,-2.488669012813555,2.585893588699529,-2.6981372516887396,6.097468718803706,-0.3392586148046122,3.278915790507112,1.2953875922965754,3018.7898423635124,49.37470355067965,33.20352812449168,33.20352812449168,31.868732164269776,19.058706396202112,19.058706396202112,15.454331390539341,15.454331390539341,11.52635963115012,11.52635963115012,8.253944607547062,8.253944607547062,-8.919999999999996,394952761930016.1,44.290195179866956,14.798678556829024,6.205738626457895,372.971164620156,104.64942420437026,12.71084835226122,63.953539275051746,35.42577356330017,5.7871111525705965,35.63363759232984,4.794537184071822,23.97268592035911,0.0,0.0,0.0,36.407855449141934,16.690354475090988,33.74481654301864,133.41664730880117,35.62977138612418,0.0,0.0,0.0,48.19802063163101,6.606881964512918,69.79821743769618,0.0,80.12104498280085,4.736862953800049,0.0,68.99414199940686,0.0,156.0081514638766,38.010252090943936,0.0,52.91331224093366,41.9809599792112,0.0,11.126902983393991,0.0,450.2500000000001,203.94608095362332,100.25860663220084,0.0,6.076020106833881,30.33183534230805,0.0,0.0,0.0,0.0,0.0,33.15804067660034,38.91359979488078,0.0,84.82760874597503,150.1897187490857,-8.475586821033453,-36.501857673824034,2.3219777248642144,-12.129522292569519,-1.3126048940454145,0.0,0.21951219512195122,68,14,27,1,4,5,4,0,4,27,14,27,2,0,1,1,9,-1.1015000000000015,204.29820000000004,0,3,0,0,0,0,0,11,0,0,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,4,0,0,0,5,7,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,11,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O -40,12.77748388552952,12.77748388552952,0.29416573496682674,-1.7986692176870749,0.3485928850006271,414.4610000000002,396.31700000000023,414.05554291599987,146,0,0.3274037092569754,-0.48039844476001053,0.48039844476001053,0.3274037092569754,1.3333333333333333,2.0,2.4814814814814814,32.166950385933404,9.920363121674955,2.729015562828142,-2.512360751503551,2.546850278380881,-2.802391951420618,8.013497098292975,-0.2010320735791938,3.1649227697347557,1.8948466593016708,809.7006134663103,20.14589989101247,14.663480434884672,16.296473596740125,12.564220467077348,7.920052525878097,9.742514378715056,6.783816447237339,9.298271634376837,4.755136868690022,7.0696635027473445,3.4844170915592647,5.842119296299105,-2.11,822082.3595930634,19.646065681416836,6.4979531146264975,2.8044125155830004,162.22031646885992,25.166616078338265,11.4157136421167,5.917906046161393,5.907179729351506,11.63216532332176,11.938610575903699,14.383611552215466,4.794537184071822,11.336785877934737,11.761884949391115,0.0,36.237418500471684,11.856819994495092,0.0,34.12806647976875,46.85164086193256,0.0,10.216698334856808,0.0,41.653102134847146,7.109797541277533,22.389944101090435,0.0,0.0,5.316788604006331,0.0,0.0,23.098670827325854,67.86345378572064,23.915011690087336,0.0,25.328831937239638,16.82649260939344,0.0,0.0,0.0,133.24,51.55859777007261,29.3912035259687,0.0,0.0,5.563451491696996,4.899909730850478,36.27483543706499,24.60759994031308,0.0,5.316788604006331,4.736862953800049,4.503251133786848,2.4343619655289928,49.852459042297156,23.78216883151587,-1.5045034827202481,-5.610475257041139,0.4425897106240717,0.0,3.3803674647596003,1.219780591248845,0.5,27,3,9,0,2,2,0,1,1,7,3,11,6,0,2,2,3,0.5220999999999996,96.30630000000005,2,0,0,0,0,0,0,0,2,2,4,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,CC1(C(N2C(S1)C(C2=O)(NC(=O)C(C3=CSC=C3)C(=O)O)OC)C(=O)O)C -41,9.434444444444445,9.434444444444445,0.41666666666666696,0.41666666666666696,0.13854230559316524,131.16,126.12,131.01533278,44,0,0.18572929265895252,-0.34632927343421255,0.34632927343421255,0.18572929265895252,1.625,2.25,2.625,32.116953965021956,11.010999999999997,2.1862336377012146,-1.9063368088553445,2.0673807298507128,-1.9957453993780783,7.963633089551531,0.8559821732211128,2.4470694866949723,2.412999150088131,130.49022499567306,5.983127663125441,4.1113162348367895,5.005743425836705,3.8425352551010956,2.185850111118668,2.6330637066186258,1.4686978173595475,1.8686978173595474,0.8603238561209545,1.2326092876955652,0.3497603903703786,0.5862752275373896,-0.58,132.1417522815285,5.554770889487871,2.1253565391428997,1.1932790602278207,51.938394927024206,4.899909730850478,0.0,5.167651769578048,0.0,0.0,0.0,0.0,0.0,0.0,17.535854392001273,5.101407525739723,0.0,13.08951281182515,5.2858847209627084,0.0,17.79644091759104,0.0,4.899909730850478,10.387292246702431,0.0,13.08951281182515,4.907065243988282,0.0,0.0,0.0,0.0,0.0,12.628789148012991,23.157074312253673,0.0,4.907065243988282,0.0,10.387292246702431,0.0,0.0,0.0,44.8,0.0,4.907065243988282,0.0,0.0,5.167651769578048,13.08951281182515,0.0,0.0,4.899909730850478,23.01608139471542,0.0,0.0,3.8496604938271606,11.258364197530865,5.896234567901235,0.0,0.0,0.0,0.0,1.8846296296296297,0.0,0.6666666666666666,8,0,4,0,1,1,0,0,0,2,1,5,1,0,1,1,1,0.26919999999999994,33.789,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CN1C(=NN=O)S -42,11.672857874103965,11.672857874103965,0.03122342687074764,-3.554059230247978,0.6786017546523806,448.17600000000004,438.096,445.87746151999994,130,0,0.17654555500282484,-0.22393595463220656,0.22393595463220656,0.17654555500282484,0.5833333333333334,0.875,1.125,35.49897984329137,10.057230169029483,2.2037943838513288,-2.123477198595083,2.404060211199909,-2.0014861707786067,7.907031316781105,0.5998599490889207,2.4050519370172556,2.7477951480007152,959.4295048444944,18.4472292782632,12.270748711578591,16.927457657507862,10.819404336325702,6.206741560835215,11.501422528988636,5.069283655224169,10.666399081345121,3.132253633873356,6.880611676009314,2.038277870830166,5.356943973513978,-0.49999999999999983,91981.21133122494,19.819866722199084,6.665999038615606,4.004598337950139,159.6822432254541,0.0,0.0,19.674506272835004,0.0,0.0,0.0,0.0,16.835593968657875,0.0,0.0,46.40375956093006,24.26546827384644,33.68370797789945,19.836233578518204,16.835593968657875,66.07826583376507,0.0,0.0,0.0,9.79096695103555,12.511538367022808,44.35600152881174,0.0,11.126902983393991,0.0,0.0,0.0,46.40375956093006,29.347132335680683,19.674506272835004,0.0,0.0,34.05643522488199,20.090533254965305,11.126902983393991,0.0,68.28,19.674506272835004,16.835593968657875,0.0,29.881500206000858,11.126902983393991,12.511538367022808,24.26546827384644,0.0,0.0,0.0,46.40375956093006,46.69143149641586,24.350069138252003,-0.2353848576467612,0.11328884794658745,0.6685512723607969,0.0,5.1134878905265815,2.0177857837519935,0.0,-7.108118460495956,0.14285714285714285,24,0,4,0,0,0,2,0,2,4,0,10,3,0,0,0,2,4.774200000000002,98.1376,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,CS(=O)(=O)C1=C(C=C(C(=C1)Cl)C2=CC(=C(C=C2Cl)S(=O)(=O)C)Cl)Cl -43,13.85528941019832,13.85528941019832,0.005187920658006329,-1.5331627363131985,0.13435986078858878,655.834,598.3780000000002,655.4156284039999,264,0,0.32520723335244417,-0.46022865607002833,0.46022865607002833,0.32520723335244417,0.8695652173913043,1.5,2.0434782608695654,16.54500038940717,9.93740679815177,2.3810008896602453,-2.342608162320763,2.2173571964489334,-2.612883575960364,5.960578988239456,-0.15745287642153594,3.00967347286485,3.617805211872792,1037.4533796731823,35.13709924364568,28.759492273132473,28.759492273132473,21.583931533316058,16.52673143436573,16.52673143436573,12.82101803048338,12.82101803048338,8.463034169919121,8.463034169919121,5.2504598052641835,5.2504598052641835,-3.2600000000000002,2849605560.260086,40.763397285914834,20.078284777049397,12.50126627075175,272.6770531593922,41.11698189035726,36.81608611025272,0.0,29.535898646757527,0.0,5.969305287951849,28.76722310443093,0.0,0.0,0.0,67.22570968984778,38.02201416079144,7.04767198267719,18.628754398422615,43.71714084791239,35.50520393470938,0.0,26.1670641468758,17.75371813848418,129.78720785040485,20.199310353102682,0.0,0.0,0.0,21.267154416025324,0.0,0.0,0.0,107.19277490043241,33.50408605823098,17.75371813848418,93.41191175831642,0.0,0.0,0.0,0.0,203.46999999999997,96.8679504895461,38.98027789411234,0.0,12.338727669087403,19.26246486877803,19.26246486877803,18.871318913218293,13.847474399381248,20.771211599071872,28.190891615715945,4.736862953800049,5.70783741524362,0.0,81.31907757228377,30.03130117851761,0.0,-5.660768620824603,-5.146037829318198,2.3714232675718456,10.872408824306952,1.5047581922189954,0.8125,46,6,14,0,1,1,0,0,0,9,6,14,11,0,1,1,1,0.38120000000000775,170.8393999999997,0,2,2,0,0,0,0,0,0,0,6,6,0,0,0,1,4,0,0,1,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,CCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CO)C(C)CC)CC(C)C)C)C -44,11.48915202191988,11.48915202191988,0.07016203703703683,-0.6940277777777775,0.7591744233038519,248.32199999999997,228.16199999999995,248.1412445,98,0,0.14652169524417427,-0.39188619606723674,0.39188619606723674,0.14652169524417427,1.2777777777777777,1.9444444444444444,2.5,16.2710094513338,9.705977045880946,2.740798600467735,-2.3500004854742356,2.74066708548807,-2.3877465403587017,5.903210708046919,-0.11602649697885807,2.8016734573021265,2.1796742084972234,476.13038602975263,13.344934982691242,11.194431596745831,11.194431596745831,8.311425925110305,6.64365252568101,6.64365252568101,7.336656886783031,7.336656886783031,5.608807891222748,5.608807891222748,4.492042361840011,4.492042361840011,-0.9600000000000002,13291.138881441288,12.09328896264388,3.13127300293703,1.1380483682353748,107.25862208889365,9.901064578912528,12.57232104625911,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,26.344316129141138,24.67745533817481,16.90600104562744,11.518956857145081,14.69560176298435,12.57232104625911,0.0,0.0,22.162877454351733,46.1376428555982,0.0,11.146209060138535,0.0,0.0,0.0,0.0,0.0,0.0,23.782814828848117,9.589074368143644,22.162877454351733,40.0336764678499,11.146209060138535,0.0,0.0,0.0,54.370000000000005,16.933947326541862,14.69560176298435,0.0,11.332896515558172,11.993926152995277,30.987068822180397,0.0,0.0,6.923737199690624,13.847474399381248,0.0,0.0,0.0,22.954405706727137,10.58165202191988,0.7336715797430089,0.07016203703703683,0.0,3.6445691609977318,6.265539493575208,0.0,0.7333333333333333,18,1,3,3,0,3,0,0,0,3,1,3,2,2,0,2,3,1.8879,66.82280000000003,0,1,1,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CC2C(C3(CC3(C(=C2C1)C=O)C=O)C)O)C -45,10.218472222222221,10.218472222222221,0.0222916666666666,-2.2016203703703705,0.24034634930531404,272.265,256.137,272.123302992,106,0,0.22010130987136084,-0.39404225191195835,0.39404225191195835,0.22010130987136084,1.5263157894736843,2.210526315789474,2.8421052631578947,16.521398229415134,9.858192776939477,2.7088133735842788,-2.5142772463072323,2.464351518388475,-2.7671692442728832,5.858287415565822,-0.23597323367808168,2.8010983493119874,2.1620823100109616,467.62618625153607,13.999635521070495,9.983866319628227,9.983866319628227,8.848189424784248,5.8670624242056,5.8670624242056,4.981542881376015,4.981542881376015,4.071406123364212,4.071406123364212,3.187010240278404,3.187010240278404,-1.62,22711.305416221596,12.41566601807743,3.4773940258353693,1.2345272519481607,107.76236169682916,31.269947996541113,12.083681658295921,5.959554568743835,17.409525756684342,0.0,0.0,10.616536630568813,10.055622457601018,0.0,0.0,0.0,0.0,12.965578028838586,6.606881964512918,20.526835209299406,11.91910913748767,5.409283605791522,15.279916059822156,10.726072209797854,29.95447446916244,13.151638370425493,0.0,0.0,0.0,11.050456081168516,0.0,0.0,0.0,79.09436301926482,0.0,5.409283605791522,6.4208216229260096,4.992404732635669,0.0,0.0,0.0,161.66,30.140534810749347,20.526835209299406,0.0,24.884687166326252,5.063217724965349,0.0,4.899909730850478,0.0,0.0,10.309193336642,11.142951082953708,0.0,0.0,5.3338425925925925,50.91897817460318,4.015436035525322,-2.5706481481481482,-1.792199074074075,-0.045308956916099596,-0.3601006235827664,0.0,0.7777777777777778,19,8,10,0,3,3,0,0,0,8,7,10,1,0,2,2,3,-3.6437299999999975,61.99470000000002,0,3,1,0,0,0,0,0,0,0,0,0,0,0,1,3,2,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CN2C(=N)N(C(C3C2(C1(O)O)N=C(N3)N)CO)O -46,10.365768388557012,10.365768388557012,0.08593162606572835,-0.6763730775814472,0.299555981513692,328.537,288.217,328.29774513999996,138,0,0.3028395565321837,-0.481230389785217,0.481230389785217,0.3028395565321837,0.6956521739130435,1.0869565217391304,1.5217391304347827,16.365191073307344,10.015427710392155,2.033420402140803,-2.098390302461296,2.143659988396796,-2.0543010177725445,5.660172152228643,-0.1366552699821496,2.518923478743452,3.140031906731747,253.27134093273742,17.175515818550565,15.400841030824719,15.400841030824719,11.163902460147014,10.063086585436617,10.063086585436617,6.971106396390462,6.971106396390462,4.568891028055752,4.568891028055752,3.0214780051447314,3.0214780051447314,-0.5700000000000001,89230.34531100804,22.43,17.778714552372673,19.38344824405483,143.4231408058009,10.213054789681411,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,90.39441829772878,19.26246486877803,6.4208216229260096,6.103966387748303,15.007591973753234,5.969305287951849,0.0,0.0,0.0,122.18167117718113,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.286326465381563,4.794537184071822,0.0,116.07770478943283,0.0,0.0,0.0,0.0,57.53,5.969305287951849,9.901064578912528,0.0,6.103966387748303,6.4208216229260096,38.524929737556064,64.20821622926012,0.0,0.0,6.923737199690624,5.106527394840706,0.0,0.0,10.365768388557012,18.48856862254415,0.0,-0.6763730775814472,0.0,19.082721661287025,2.239314405193263,0.0,0.95,23,2,3,0,0,0,0,0,0,2,2,3,18,0,0,0,0,6.083500000000007,97.80560000000008,1,1,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,CCCCCCCCC(CCCCCCCCCCC(=O)O)O -47,10.145462962962963,10.145462962962963,0.015046296296296502,-0.015046296296296502,0.5239381580780601,143.186,130.082,143.094628656,58,0,0.09683512039388696,-0.3753984648436468,0.3753984648436468,0.09683512039388696,1.3,1.8,2.2,16.498536088037703,10.010589696352458,2.239689294098442,-2.2735452761284694,2.2032192216597233,-2.3059053929458173,4.770362837262341,-0.036388361086743544,1.8546418598350878,2.417613433147248,116.77451436272598,7.560477932315068,6.409974546369657,6.409974546369657,4.71954535281284,3.6998712966079523,3.6998712966079523,2.987954480934947,2.987954480934947,1.8216932697379022,1.8216932697379022,1.4562775916018096,1.4562775916018096,-0.44000000000000006,172.48169296466315,7.664602510460251,3.1012592802953476,1.769335108465816,60.731349774417325,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.907065243988282,0.0,5.176881927858655,26.689117645233267,0.0,18.249773604644567,4.736862953800049,0.0,0.0,0.0,5.176881927858655,44.93889124987783,0.0,4.907065243988282,0.0,0.0,0.0,0.0,0.0,0.0,18.249773604644567,4.736862953800049,4.907065243988282,26.689117645233267,5.176881927858655,0.0,0.0,0.0,38.66,0.0,4.907065243988282,0.0,18.249773604644567,0.0,12.841643245852019,0.0,0.0,13.847474399381248,5.176881927858655,4.736862953800049,5.419305555555556,0.0,10.145462962962963,3.0183333333333335,0.0,0.0,-0.015046296296296502,1.9719444444444443,3.96,0.0,1.0,10,0,3,0,1,1,0,0,0,3,0,3,1,0,1,1,1,1.7087999999999999,38.82600000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CC(CC(O1)C)N=O -48,13.292093801505178,13.292093801505178,0.3345671570459632,-4.471526359598964,0.3001626223377646,444.324,422.1479999999999,443.10305434399993,156,0,0.41593195329106986,-0.3883468938730383,0.41593195329106986,0.3883468938730383,0.9655172413793104,1.6896551724137931,2.3793103448275863,35.496836370906905,9.91911370232993,2.307105809802619,-2.1811830414625155,2.399890848470334,-2.184183448831269,6.393810628486592,-0.13703195164247786,2.6569463985900565,2.1114481714550037,1020.5118435083729,21.181433796945207,15.914021750806214,17.425879642843128,13.718563918452734,9.534331738983466,10.290260685001922,7.11467530116683,7.958311208379421,5.0028766823764785,5.53380358110077,3.4794488295614663,4.027418050085945,-1.5299999999999996,2272536.7366956486,22.161863229231635,9.087251563511353,4.9703423636321045,177.16150369648636,10.423315998847038,0.0,0.0,0.0,0.0,6.176298517443475,0.0,0.0,13.171245143024459,0.0,42.61280567154328,77.98511553507662,15.431490841947447,11.6674178794453,18.277772537865165,44.746776638324214,0.0,5.316788604006331,0.0,38.46646697366043,13.08951281182515,57.5703720216463,0.0,0.0,5.316788604006331,13.171245143024459,0.0,23.20187978046503,18.196040206665856,6.176298517443475,0.0,43.41707143961094,36.39820241076966,10.045266627482652,21.544896857859182,0.0,32.26,17.843716396888773,18.277772537865165,0.0,0.0,50.11919300587741,31.519133788687814,6.06636706846161,18.19910120538483,0.0,12.240525803696954,23.20187978046503,39.87628140451554,12.432172961610608,0.0,16.74660666529701,-0.19628842325139018,0.0,8.451316143747825,-2.7402338530062087,3.569033989975514,0.0,0.36363636363636365,29,2,2,0,0,0,3,0,3,2,2,7,7,0,0,0,3,7.1318000000000055,113.83050000000004,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,3,0,3,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,CCCCNCCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O -49,12.736293907995297,12.736293907995297,0.01610359189972299,0.01610359189972299,0.7305031564167637,383.5760000000001,346.28000000000014,383.282429424,154,0,0.13244430217906727,-0.507955656857961,0.507955656857961,0.13244430217906727,1.2142857142857142,1.9642857142857142,2.7142857142857144,16.254737527448878,9.485495650386284,2.5688321304985653,-2.6154012529880144,2.580426694175719,-2.635736529290609,5.780221404179636,-0.12108012322737617,3.188110713895431,1.516057488376062,738.0634334414825,19.940946820939047,17.967601420463932,17.967601420463932,13.332154010178076,11.376840315375087,11.376840315375087,10.269385997537729,10.269385997537729,8.823056590301453,8.823056590301453,6.614049981037609,6.614049981037609,-1.3499999999999999,2687727.1730174017,19.944472613316115,7.478933177697347,3.298694947928909,170.06339935488802,10.006437125691184,11.532756779648844,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,45.5971279595469,73.86824851616919,24.298474544396758,0.0,9.901064578912528,5.783244946364939,0.0,4.899909730850478,11.332896515558172,89.51252192718611,13.592428388589765,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,35.42395128979385,16.63034927639461,11.332896515558172,82.76177198910935,18.19910120538483,0.0,0.0,0.0,40.540000000000006,0.0,9.901064578912528,0.0,10.82998093879356,23.995419231722813,44.56677056670402,36.81018947509803,0.0,12.13273413692322,31.861423181370526,0.0,0.0,0.0,15.250729346911706,10.149452115836532,2.7695513951486634,1.6237047163488256,6.399906786882102,11.019653645938991,5.8744849633558145,2.2458503629106983,0.72,28,1,3,2,1,3,1,0,1,3,1,3,6,1,1,2,4,5.236100000000007,113.73780000000006,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12CCN(C(C1(C)CCC(=O)CCC3CCCC3)CC4=C2C=C(C=C4)O)C -50,12.028244126354245,12.028244126354245,0.08874215272528807,-1.7978166335978831,0.4721048322263482,340.63400000000007,324.50600000000014,339.01957641199994,112,0,0.25664010031276047,-0.5071217701757839,0.5071217701757839,0.25664010031276047,1.4,2.05,2.6,35.582517209322155,10.163715296889814,2.349070151133574,-2.2531993150270426,2.3119124947266187,-2.454671025398949,6.676180204811411,0.028535702063401155,2.36629743718826,2.742973970333839,448.7326758244219,15.173362107437434,10.905675284963138,13.173462123018503,9.358390573146595,6.130862367051879,7.264755786079561,4.136607350787711,6.505546735781401,2.4905672148863425,3.085155292152755,1.4259772939333393,1.7786229481149474,-0.6800000000000002,18996.63582574735,17.37175983436853,7.933219574837633,5.366118569336056,132.51495986627296,15.160178952647085,5.749511833283905,6.22790117073487,3.792535935529771,5.907179729351506,0.0,4.794537184071822,0.0,0.0,0.0,60.280112630237404,18.55355575984923,6.606881964512918,5.563451491696996,14.637927532712576,40.70999940004905,0.0,5.316788604006331,0.0,29.785817551807284,6.606881964512918,29.828919765543436,0.0,5.749511833283905,5.316788604006331,0.0,5.749511833283905,34.802819670697545,27.64102619496977,4.736862953800049,0.0,30.12336912131146,24.26546827384644,0.0,0.0,0.0,58.56,15.927616835616146,9.901064578912528,0.0,11.3129633249809,6.606881964512918,12.841643245852019,12.13273413692322,12.13273413692322,6.923737199690624,5.316788604006331,39.5396826244976,3.571750873960695,17.33427962543042,12.028244126354245,12.066140098027272,0.08874215272528807,-0.7244916593180477,6.093798617249419,0.6065940745495209,2.3516087576878526,0.0,0.46153846153846156,20,2,4,0,0,0,1,0,1,3,2,7,6,0,0,0,1,3.635000000000002,80.51100000000002,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CCCCOC(C(Cl)(Cl)Cl)NC(=O)C1=CC=CC=C1O -51,13.43714469950439,13.43714469950439,0.05472409099309972,-1.8776995824475082,0.6267478207935285,510.5390000000003,480.2990000000003,510.18898253999987,196,0,0.3428118133024031,-0.4926869460536967,0.4926869460536967,0.3428118133024031,0.9459459459459459,1.7027027027027026,2.4324324324324325,16.701632671923626,9.410635384012274,2.7720125835259943,-2.6752703073833315,2.651268228665943,-2.811242677092961,5.984144333681734,-0.2970773814115674,3.3290655469727617,1.4911158434075895,1437.8568353264704,26.595647359318296,21.467343694941274,21.467343694941274,17.300392140287734,12.326877434705763,12.326877434705763,11.427717802211802,11.427717802211802,9.422570353013269,9.422570353013269,6.86975061595863,6.86975061595863,-3.3000000000000003,194549688.38832498,24.060435070007816,7.169501166192846,2.7585097860906576,213.15009507051835,33.577657541934954,22.711860874125723,17.28226861293275,12.542454139383732,0.0,5.625586319077987,4.794537184071822,4.794537184071822,0.0,0.0,19.92349450621513,44.897871888990366,23.465630652481394,23.689290313354995,38.372194726006775,5.783244946364939,0.0,0.0,10.82998093879356,63.76056610049157,13.902739847377362,46.33471641389939,0.0,34.321746243707054,24.573038134278185,0.0,22.99804733313562,0.0,46.702192016374774,11.21535880699783,10.82998093879356,46.1000435363115,39.56282954017776,0.0,11.323698910571437,0.0,124.66000000000001,39.04196463718755,19.802129157825057,0.0,43.12861791873319,22.81198699154871,0.0,13.185817648111414,38.122595711599956,13.847474399381248,0.0,23.364602752253543,28.444436372268036,0.0,26.751177870643218,24.317204181299214,-7.164191198350373,1.4538251300332468,4.969654134170503,3.4117639972232947,7.063386483702696,1.5027430290101647,0.5,37,2,9,2,2,4,1,1,2,9,2,9,2,1,0,1,6,3.1651000000000016,130.99460000000002,0,2,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,5,0,0,0,0,4,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC6=C(C(=C5)OC)OCO6)O)C)O)C)C -52,13.439409486016627,13.439409486016627,0.05369756235827716,-1.518474111866969,0.504326519613392,433.46800000000013,410.28400000000016,433.175004216,164,0,0.29593915321752046,-0.5032116416297815,0.5032116416297815,0.29593915321752046,1.28125,2.03125,2.6875,16.679979278650865,9.571282331147271,2.7649037734853317,-2.559415469873864,2.643743142946101,-2.7608550748161713,6.0996733767892195,-0.14403768654385027,3.443213074146298,1.9131015698003635,1214.7348232386742,22.88854057813175,17.916858457284604,17.916858457284604,15.247184559681003,10.113433834574156,10.113433834574156,8.560931427848297,8.560931427848297,6.772721936982534,6.772721936982534,5.289974145119624,5.289974145119624,-3.8499999999999996,22998163.56260544,20.075025819387637,6.331641229476958,2.081157636668869,184.19458397721706,15.407294519794245,5.697039313055833,5.759164871656176,5.786794818356477,11.814359458703011,0.0,19.326572682730752,10.047196245912557,0.0,6.578935683598497,38.122595711599956,23.781858773826368,5.41499046939678,36.43026592658396,19.533190346720986,23.577765840220454,0.0,20.184655376751223,5.41499046939678,25.049259687134505,12.173015266242881,78.2341914887478,0.0,0.0,10.38000632897168,5.687386274683562,0.0,0.0,44.685345985922616,19.841653421277055,5.41499046939678,25.104853885926705,66.97681200220232,0.0,6.076020106833881,0.0,110.79,34.19030008750922,14.69560176298435,0.0,5.697039313055833,11.381314269532023,5.563451491696996,41.74912885713874,6.076020106833881,38.112942673227685,21.863681329499244,4.8375885837366335,0.0,0.0,40.8382442768838,15.459996141975306,0.14052267048795009,-3.194475151171579,7.474868886591469,7.807831242447493,7.911394239411916,1.4782843600403124,0.2608695652173913,32,3,9,0,3,3,1,1,2,6,3,9,4,0,1,1,5,2.3499,116.58220000000001,0,1,1,0,0,2,1,0,0,0,2,2,0,0,0,3,2,0,1,0,0,1,0,0,0,0,1,2,0,1,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=C25)OC)O -53,13.336687048644364,13.336687048644364,0.0024946667219796215,-1.9647931455334728,0.027829965519098464,1024.0449999999996,954.4929999999996,1023.460800228,404,0,0.325403382893434,-0.4800864475548238,0.4800864475548238,0.325403382893434,0.704225352112676,1.2816901408450705,1.7887323943661972,16.70967284197573,9.956629002385942,2.485101845465279,-2.44527411520269,2.2621009770109164,-2.6632127332020414,5.939592357022669,-0.30107701352376726,3.2937346568724126,3.156542327546059,1863.1010543033556,54.44613584147463,39.97248059908904,39.97248059908904,33.089747044112,22.29096717511947,22.29096717511947,16.87201670300467,16.87201670300467,10.818995731105579,10.818995731105579,6.654008157980656,6.654008157980656,-5.990000000000003,190368143551308.0,63.02538224888479,30.682345618130704,21.09810054818294,406.53693618382044,103.43567299172561,91.24468548280304,6.290026729335213,47.257437834812045,0.0,11.938610575903699,47.94537184071822,0.0,0.0,0.0,6.923737199690624,46.4544980907759,20.268296022307258,25.738551939700148,102.69618965007515,65.4822089338453,0.0,37.217520228044314,17.385241000485763,164.8950830017825,19.820645893538753,0.0,0.0,0.0,48.68485518236869,0.0,0.0,0.0,212.29709828027765,66.95049788619018,5.917906046161393,73.6465313127738,0.0,0.0,0.0,0.0,493.3199999999998,189.02479528527658,78.27254599899358,0.0,25.548625391907585,0.0,13.847474399381248,27.694948798762496,0.0,0.0,37.217520228044314,35.89097860540593,17.267578376852,0.0,136.3829512744674,86.13485367065863,11.03118092559254,-11.067652033365068,-11.489829464209667,-13.653221760208032,4.394139010212188,0.0,0.7317073170731707,71,18,30,0,1,1,0,0,0,20,16,30,32,0,1,1,1,-8.190600000000027,238.10529999999963,2,5,5,0,0,0,0,0,2,2,11,9,0,0,0,0,7,2,0,0,0,0,0,1,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(COC(C(C=O)NC(=O)C)C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)N -54,13.347224033131772,13.347224033131772,0.05976602523725605,-0.42914871504157226,0.5998112550052459,414.50200000000024,384.26200000000017,414.2154720599999,162,0,0.3097633024782608,-0.49285639935752773,0.49285639935752773,0.3097633024782608,1.2,1.9333333333333333,2.566666666666667,16.526009248620785,9.495834223157717,2.6900725228521587,-2.6345711941796157,2.6355135184350758,-2.737428004805763,5.807710065112253,-0.1785985010902334,3.1042698085591733,1.7738491668575709,915.0996930265173,21.206377823327536,18.228577544895927,18.228577544895927,14.531102283588556,10.580437483072416,10.580437483072416,8.755924164804371,8.755924164804371,7.976356559349432,7.976356559349432,6.787897445339974,6.787897445339974,-2.25,9703196.188262304,19.698043896087793,6.886620641122085,2.3035181314518853,176.84789028982084,24.264240419206526,6.22790117073487,11.49902366656781,0.0,0.0,5.969305287951849,9.694446914922299,0.0,0.0,0.0,11.64912463690315,37.313105051862635,36.865138588880015,33.28913949914195,23.741988999272017,11.656691562635412,0.0,4.899909730850478,11.835812092322787,43.491953743970214,40.30073517502903,29.345310265523363,0.0,11.49902366656781,14.790514511606428,5.687386274683562,11.49902366656781,0.0,64.16474441885583,19.6832535610687,11.835812092322787,25.328831937239638,23.781858773826368,0.0,0.0,0.0,69.26,5.41499046939678,4.794537184071822,0.0,36.11670020930543,11.49902366656781,30.63723741814515,12.6829020713468,21.3293926238326,6.06636706846161,29.28282270984292,18.947451815200196,22.582830498909594,0.0,15.8150745622323,3.7664991969009827,2.989637319433947,1.1080495191903923,4.438287509448223,3.76183652473335,2.896998750691482,6.5574527851263955,0.6086956521739131,30,1,7,1,3,4,1,0,1,7,1,7,4,1,2,3,5,2.5515000000000008,111.91270000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,2,0,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC=C1CN2C3CC1C(C4(C3NC5=CC(=C(C=C54)OC)OC)CC2OC)C(=O)OC -55,10.113151416454157,10.113151416454157,0.8064767573696145,0.8064767573696145,0.23984531615282315,256.43399999999997,224.17799999999997,256.251463644,108,0,0.05207389605543383,-0.2639619626191827,0.2639619626191827,0.05207389605543383,0.7222222222222222,1.1111111111111112,1.5,16.28937681841708,10.053171960235973,1.9530212714605242,-2.07028670689254,2.114229579430549,-2.1042530029424684,4.49658046419733,0.3364894137108796,2.3934054243327534,2.9641843245223845,173.8765366026901,13.476845205801295,12.4950636368889,12.4950636368889,8.808060412490448,7.853122328538399,7.853122328538399,5.351992874622909,5.351992874622909,3.474658756363407,3.474658756363407,2.22244304671818,2.22244304671818,-0.6000000000000001,9104.514234161794,17.399999999999995,14.460975609756094,13.46493506493506,113.27314230405092,0.0,0.0,0.0,0.0,0.0,0.0,5.008912523954532,0.0,0.0,4.907065243988282,77.55277505187675,6.4208216229260096,13.592428388589765,5.2858847209627084,0.0,0.0,0.0,5.008912523954532,5.2858847209627084,83.97359667480276,13.592428388589765,4.907065243988282,0.0,0.0,0.0,0.0,0.0,0.0,18.6013409125443,0.0,4.907065243988282,83.97359667480276,5.2858847209627084,0.0,0.0,0.0,32.67,0.0,4.907065243988282,0.0,0.0,0.0,12.965578028838586,75.63795037614067,7.04767198267719,0.0,12.209621920653333,0.0,0.0,0.0,10.113151416454157,4.343120150223307,0.0,0.0,0.0,16.228852013903552,3.073267388807602,1.7416090306113823,1.0,18,0,3,0,0,0,0,0,0,2,0,3,14,0,0,0,0,5.300700000000005,79.50300000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,CCCCCCCCCCCCCCN(C)N=O -56,11.204675925925926,11.204675925925926,0.03222222222222193,-0.03222222222222193,0.49528428009487185,163.17599999999996,154.10399999999998,163.063328528,62,0,0.1643504918547736,-0.30338801650915315,0.30338801650915315,0.1643504918547736,1.5833333333333333,2.4166666666666665,3.0,16.139383082489086,10.107027278734272,2.0282283719167777,-1.9469734317160357,2.0117265500166517,-1.9855145782201575,5.959871458650913,-0.10735075093965668,2.1545224581023694,2.5940705909013246,269.1168412642384,8.811554787871634,6.5646750847489095,6.5646750847489095,5.8425352551010965,3.712042802035199,3.712042802035199,2.370218536003063,2.370218536003063,1.4727629827055786,1.4727629827055786,0.8620584676860258,0.8620584676860258,-1.51,646.3567374307108,8.585328884652048,4.384869939185937,2.268477910803053,70.43386375811744,4.794537184071822,6.286160523129555,5.783244946364939,0.0,0.0,0.0,9.77851570501903,0.0,0.0,0.0,0.0,12.13273413692322,30.798781880775167,0.0,9.589074368143644,12.069405469494495,0.0,4.9839785209472085,0.0,12.841643245852019,0.0,30.08987277184637,0.0,0.0,0.0,0.0,0.0,0.0,17.053383990441702,4.794537184071822,0.0,23.19963192162084,24.526421280149375,0.0,0.0,0.0,47.03,0.0,9.589074368143644,0.0,18.624888192216957,5.563451491696996,6.286160523129555,6.196843571613076,18.3295777085363,0.0,4.9839785209472085,0.0,0.0,0.0,24.982120968757876,0.0,0.5688425925925926,-0.03222222222222193,3.397102702191988,4.4174892920131015,0.0,0.0,0.2222222222222222,12,0,3,0,0,0,0,1,1,3,0,3,4,0,0,0,1,1.2433999999999998,43.86550000000002,0,0,0,0,0,1,0,0,0,0,2,2,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CN=C1)C(=O)CCC=O -57,12.94949773841278,12.94949773841278,0.12723969274120783,-0.8308366629862844,0.30719410907559713,447.5360000000002,414.2720000000002,447.248169156,176,0,0.24295688491306422,-0.5079666451760154,0.5079666451760154,0.24295688491306422,1.21875,1.90625,2.53125,16.25482777111763,10.043376827440284,2.370343786358314,-2.280480601853897,2.1995757415606048,-2.554182809709322,5.938921371063824,-0.14002523000192854,3.2536442184768637,2.0116270595415044,813.4344903941345,23.67299762850792,18.380427025054384,18.380427025054384,15.22245310821082,10.928724867902961,10.928724867902961,8.05424240211102,8.05424240211102,5.46386345110211,5.46386345110211,3.731743848931214,3.731743848931214,-3.1399999999999997,10427383.107989645,25.12343072763317,12.0391660407456,7.225343539528008,187.24430738012944,32.10734928802822,17.833193491579827,0.0,23.628718917406022,0.0,0.0,19.178148736287287,0.0,0.0,0.0,31.898114582465862,43.37947212032425,6.544756405912575,12.586597235060536,24.284676131127995,23.628718917406022,0.0,15.53348693886314,11.46733495432437,63.57418942469056,13.08951281182515,29.828919765543436,0.0,5.749511833283905,22.100912162337032,0.0,5.749511833283905,0.0,64.85019134236623,25.598970359213297,0.0,44.59129680601767,24.26546827384644,0.0,0.0,0.0,167.85,35.847061675498395,24.284676131127995,0.0,24.622269591473994,32.22804289761661,11.984273114623004,17.032643867773697,12.13273413692322,6.923737199690624,10.633577208012662,11.46733495432437,0.0,0.0,50.71744857686833,14.54723975140433,11.994628807449743,-1.774030032881174,4.087890012048596,3.3591327607472996,2.067690124362872,0.0,0.5454545454545454,32,7,10,0,1,1,1,0,1,6,5,10,11,0,1,1,2,-0.4704999999999954,118.18100000000003,0,0,0,0,0,0,0,1,0,0,4,4,0,0,0,1,2,2,0,0,1,0,0,0,0,0,0,4,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)N -58,2.5522912729906775,2.5522912729906775,1.0787515747039556,1.0787515747039556,0.23217573653155774,392.61100000000016,354.3070000000001,392.30602463609006,156,0,0.21458460093007756,-0.3774600943080867,0.3774600943080867,0.21458460093007756,0.6206896551724138,1.103448275862069,1.5862068965517242,15.071280117602939,10.067353879735753,2.1694653486701716,-2.1502940067788505,2.2526003582082907,-2.356457149748219,5.910331250410497,-0.6453764887834154,2.710609372946711,1.9536861610898888,877.4848611786415,20.802754140504852,19.03994692031964,19.03994692031964,14.007239053047549,11.26003413281793,11.26003413281793,8.692387594202739,8.692387594202739,5.938704834981231,5.938704834981231,4.097310419533176,4.097310419533176,-2.29,3270968.227397239,21.419614794578578,9.955149659382071,5.2021054595073375,176.48826647807192,9.799819461700956,6.544756405912575,0.0,11.033401435232523,0.0,0.0,0.0,0.0,4.567099647791355,0.0,39.02784531432067,36.75265696523406,68.8914646688547,0.0,4.567099647791355,33.18062241352924,0.0,0.0,0.0,58.41424496608527,37.99050739240972,42.46456947923127,0.0,0.0,14.366919109492311,11.374772549367124,0.0,0.0,28.19068793070876,6.544756405912575,0.0,51.8694885601727,42.46456947923127,0.0,21.805849864162113,0.0,10.36,0.0,0.0,0.0,0.0,0.0,6.544756405912575,78.12637377401131,0.0,0.0,91.94591371912296,0.0,2.5522912729906775,0.0,4.3848233144351605,2.6456460298893565,5.193553513303625,0.0,16.012681577154083,9.376047265482725,3.3627194849656763,8.472237541778695,0.5,29,0,3,0,0,0,2,1,3,2,0,3,10,0,0,0,3,6.163100000000007,128.29600000000008,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,5,0,CCCCCCCCC[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N(C)C)N(C)C -59,10.827338400380729,10.827338400380729,0.06424107142857127,-0.8893467078189301,0.6721392008103342,369.2919999999999,347.116,368.105833304,130,0,0.30739587692442316,-0.4809852135804913,0.4809852135804913,0.30739587692442316,1.0,1.5833333333333333,2.0833333333333335,35.4968361099881,10.100301508754193,2.097342144862392,-2.129783895633922,2.3308982111448073,-2.0937237847825854,6.388101965731874,-0.13571976314545697,2.5335432773614426,5.052631018390206e-07,640.9670620469443,17.949382989376332,13.7741630598693,15.286020951906211,11.489600962842504,7.705489745783246,8.461418691801702,4.906427759319039,5.720828012800251,3.0814720825166773,3.7114128708653893,1.9612313592468353,2.453167158964942,-1.7499999999999996,163626.35902511142,20.29494382022472,10.918728952932884,6.787396121883656,152.3459938386891,15.740104602853368,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,61.31482245369272,36.852065508906975,5.687386274683562,22.153474525092225,9.901064578912528,40.545957617784005,0.0,5.316788604006331,0.0,20.268296022307258,18.406301415831482,58.073287598410914,0.0,0.0,10.633577208012662,11.374772549367124,0.0,23.20187978046503,24.165345494617704,11.21535880699783,0.0,19.410925891078243,42.46456947923127,10.045266627482652,0.0,0.0,61.36,5.969305287951849,4.794537184071822,0.0,6.4208216229260096,26.983490668546775,13.08951281182515,0.0,36.39820241076966,6.06636706846161,24.48105160739391,28.30840717530574,0.0,12.148457175051089,10.827338400380729,16.052885767475715,1.9255171327790384,-0.8893467078189301,12.332722636894264,-0.06424107142857127,6.388888888888889,0.0,0.2777777777777778,24,3,4,0,0,0,2,0,2,3,3,6,6,0,0,0,2,4.979900000000003,101.74420000000003,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCNCC.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl -60,9.730166511061622,9.730166511061622,0.3023604812295291,0.3023604812295291,0.3955207235592686,283.33,270.22599999999994,283.099714036,104,0,0.1157172801952044,-0.5079435186876747,0.5079435186876747,0.1157172801952044,0.6363636363636364,1.3181818181818181,2.1363636363636362,16.254669058525543,9.995115508024146,2.1072167079027704,-2.0337382909421446,2.36708199444167,-1.7664853088744839,6.270747106976963,0.47597130787836345,2.9352522233169345,2.133348168387926,1184.0779394579547,14.681433796945207,11.798066556585844,11.798066556585844,10.809663088089318,7.360358143698109,7.360358143698109,5.7278207774065315,5.7278207774065315,4.451745123384736,4.451745123384736,3.4808573869035304,3.4808573869035304,-2.999999999999999,293868.64684182155,11.637051039697543,4.013888888888889,1.4386776859504131,126.16145541964812,10.090505915787915,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.46456947923127,45.81036513170562,21.805849864162113,0.0,5.106527394840706,43.3507467220213,0.0,4.9839785209472085,0.0,0.0,0.0,66.73003775307771,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,10.090505915787915,0.0,0.0,0.0,66.73003775307771,0.0,43.3507467220213,0.0,36.019999999999996,0.0,5.106527394840706,0.0,0.0,5.749511833283905,21.805849864162116,21.544896857859182,6.06636706846161,12.13273413692322,53.51491506864009,0.0,0.0,0.0,3.514375236205593,16.93056785060979,2.2766832010582014,0.3023604812295291,22.47601323089689,0.0,0.0,0.0,0.0,22,2,2,0,0,0,4,1,5,1,2,2,0,0,0,0,5,5.3331000000000035,92.48150000000003,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=CC3=C2C4=C(N3)C=CC5=C4C=CC(=C5)O -61,13.35242677626606,13.35242677626606,0.24341553287981865,-1.2160879629629626,0.6757191258586325,250.22899999999998,239.14099999999996,250.075370432,94,0,0.32214708905612843,-0.4902037078287835,0.4902037078287835,0.32214708905612843,1.4444444444444444,2.2222222222222223,2.888888888888889,19.142144599903745,9.819219416668233,2.521145389629629,-2.3574885773335397,2.409128080012578,-2.4928226897527366,6.074810157486438,-0.12554856507190254,2.554947116165306,2.200890572537128,560.2535466066531,12.91384908344359,9.619217202345869,9.619217202345869,8.50967436510664,5.6142427545552716,5.6142427545552716,4.586652231548851,4.586652231548851,3.2647950185231447,3.2647950185231447,2.563053246635799,2.563053246635799,-2.11,14765.039384319303,11.007599290865457,3.441946420464777,1.380301180250792,102.3112426985549,10.05365155780638,11.5667326743298,5.538925252383345,0.0,5.907179729351506,6.031114512338072,10.111325788078153,9.184952231746642,0.0,0.0,0.0,25.122838405075452,11.984273114623004,6.103966387748303,18.716352369618512,11.938294241689578,0.0,10.633577208012662,0.0,24.987450462748278,0.0,29.57977353812772,0.0,5.749511833283905,15.37044016181271,9.184952231746642,5.749511833283905,0.0,18.04226062943788,10.333462436455168,5.817220841045895,18.90801031431363,18.19910120538483,0.0,0.0,0.0,67.42999999999999,23.294440335118818,13.979489415818463,0.0,12.524788010674312,11.3129633249809,0.0,18.19910120538483,6.923737199690624,0.0,10.633577208012662,4.736862953800049,18.911530612244896,0.0,23.359342876039307,4.77782029478458,-0.8513194444444439,-0.5118268140589557,3.3983144368858653,0.035380763416477556,1.7974239417989417,0.0,0.3333333333333333,18,2,5,0,2,2,1,0,1,3,2,6,0,0,1,1,3,1.0314,59.45940000000002,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,1,0,2,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,CC1CC2(C3=C(O1)C=CC(=C3)F)C(=O)NC(=O)N2 -62,13.681482365354569,13.681482365354569,0.272319722642143,-2.0502169548374902,0.5315232548394518,505.56700000000023,474.31900000000036,505.2100523319999,194,0,0.22820824286188185,-0.4967681767972234,0.4967681767972234,0.22820824286188185,0.918918918918919,1.5675675675675675,2.135135135135135,16.544163197195843,9.702336567080419,2.7773116043693773,-2.4052747669037995,2.6993355281999807,-2.5171443481094355,5.826151687849739,-0.15593771892070762,3.301637065890263,1.883849838404629,1309.83538249833,26.534804948073713,21.465786007473955,21.465786007473955,17.737784749118088,12.007447970024266,12.007447970024266,9.627029387670147,9.627029387670147,7.6822040482205844,7.6822040482205844,6.076258617439023,6.076258617439023,-3.7499999999999987,245645231.40478408,24.92289761722445,8.971251936121348,3.322138690907556,215.5122966755959,34.060416335732086,29.10201372088392,11.202101621967376,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,42.46456947923127,23.259637120317212,32.14598414843899,32.81075016169099,33.95504378895343,5.907179729351506,0.0,4.899909730850478,5.917906046161393,23.223974055877072,35.42473658918698,83.42039222816872,0.0,22.99804733313562,18.947451815200196,0.0,22.99804733313562,0.0,62.54884722681868,15.996638806039199,5.917906046161393,22.60826052125238,66.73003775307771,0.0,0.0,0.0,97.69000000000003,29.141880102038463,15.007591973753234,0.0,17.220143054332407,22.81198699154871,5.563451491696996,19.119504813405545,57.603343917401574,30.33183534230805,0.0,18.947451815200196,23.280104256246933,0.0,15.114140019465596,24.79367299697656,-2.0413705042202057,-0.4255105604505871,19.8001691336161,-1.5293956548668863,0.0,7.8415236465658085,0.3448275862068966,37,2,8,1,1,2,3,0,3,7,2,8,6,1,0,1,5,3.050600000000001,136.11659999999992,0,2,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,3,0,3,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)C(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5 -63,11.233369079113126,11.233369079113126,0.059688208616780036,-0.973005479969766,0.6227792106951846,285.299,270.179,285.10010796,108,0,0.27672086721068384,-0.3894216766214376,0.3894216766214376,0.27672086721068384,1.1904761904761905,2.0,2.761904761904762,16.628349651817462,9.701030404052831,2.3929543315381636,-2.376396792711641,2.4896314162274624,-2.3254661653156656,5.976221941416872,-0.38261379944233015,2.4978423936957355,2.15543127396553,770.4512946564372,14.723250160202094,11.320909595314626,11.320909595314626,10.092224152875017,7.182338770873761,7.182338770873761,5.926098735327052,5.926098735327052,4.904321225074279,4.904321225074279,3.978468532513247,3.978468532513247,-1.9799999999999998,91273.65890803587,12.737536943130715,4.256391964647108,1.5847860892088037,120.5325012574452,10.213054789681411,6.103966387748303,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,6.06636706846161,53.47177769525703,11.984273114623004,16.413501651030767,15.136365838499083,16.459834703613154,0.0,0.0,0.0,37.38830369043602,0.0,51.070141017703,0.0,0.0,0.0,5.687386274683562,0.0,0.0,21.240332226247382,6.4208216229260096,10.114318268765572,41.553870154852696,24.26546827384644,0.0,10.772448428929591,0.0,83.60000000000001,12.207932775496605,20.327373058446984,0.0,16.528603369662626,10.949675706161791,35.77559206663682,6.06636706846161,12.13273413692322,6.06636706846161,0.0,0.0,0.0,0.0,10.845229198160744,33.33431075207861,2.8233900226757376,-0.12319066515495125,6.718492772108843,0.9017679201310145,0.0,0.0,0.375,21,2,5,2,0,2,2,0,2,4,2,5,1,0,0,0,4,2.5758000000000028,77.24800000000002,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2C(C(C3=C4C2=C(C1)C=CC4=C(C=C3)[N+](=O)[O-])O)O -64,11.969672964760168,11.969672964760168,0.14615803650352444,-1.0178143788509015,0.4908356604495355,427.5410000000003,394.27700000000016,427.2358731559999,168,0,0.3063208469295497,-0.48938922714293254,0.48938922714293254,0.3063208469295497,1.0,1.7419354838709677,2.4516129032258065,16.567876168583645,10.01101739631251,2.17879028583037,-2.222377356524998,2.2095702066210148,-2.348986914173305,5.761519361877029,-0.15346922982785377,2.7459390582992595,1.9765816994257526,849.3109247905766,22.639617433688315,18.673320243867835,18.673320243867835,14.867412398353686,10.715223520000974,10.715223520000974,7.860081142555306,7.860081142555306,4.889877895462362,4.889877895462362,3.3030630131218266,3.3030630131218266,-2.86,5821580.273389453,24.409826068646428,12.748515971709121,9.216798830085828,184.33694689421762,19.480163033291284,18.460360185545127,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,49.38830667892189,56.114530377685,6.544756405912575,12.841643245852019,24.169327670584444,11.938610575903699,0.0,4.899909730850478,0.0,45.13181170206897,27.246982335779872,65.22129102278387,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,55.29599642512305,33.58840219072172,0.0,36.45573492063363,48.53093654769288,0.0,0.0,0.0,76.07000000000001,18.042576963652003,9.589074368143644,0.0,19.448525210364938,6.544756405912575,30.575428193758928,11.126902983393991,0.0,37.19435490158969,37.255572541998674,14.580253302440804,11.498988091952489,0.0,24.552142404726148,8.745861427478129,3.73192826451018,-0.7664918876134291,16.531401509395486,1.9165819353192528,2.8521857309272747,3.7707358566378018,0.44,31,1,6,0,0,0,2,0,2,5,1,6,13,0,0,0,2,3.7512000000000016,120.4688000000001,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,3,0,0,0,2,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1=CC(=CC=C1)CCC2=CC=CC=C2OCC(CN(C)C)OC(=O)CCC(=O)O -65,14.06088829248171,14.06088829248171,0.03787992689731223,-1.9673949555827566,0.28765240422886545,875.0620000000001,804.5020000000001,874.47147154,348,0,0.3111770316036778,-0.4588600371585315,0.4588600371585315,0.3111770316036778,0.8064516129032258,1.596774193548387,2.3870967741935485,16.760217701574167,9.867837934604292,2.6561636489898874,-2.471111866791226,2.5519249874313705,-2.5904368824315127,5.864757412330875,-0.3650265116431084,4.055435947303185,1.0076873849887815,1772.9372074465316,44.036594180257325,37.3308983831211,37.3308983831211,29.30581283670677,23.485529939209002,23.485529939209002,21.155139191702368,21.155139191702368,16.03765597326206,16.03765597326206,12.499380726902451,12.499380726902451,-1.8600000000000003,49036815144320.84,45.30246209719125,16.479393753741093,8.094279821801425,364.61678811837527,63.05787616356326,48.3288155252218,17.357467251506133,5.7871111525705965,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,37.648639249952154,90.89733387449336,38.524929737556064,48.645670760399504,72.6469505317069,11.75255023431679,0.0,0.0,17.75371813848418,226.6380756872538,13.213763929025836,23.80116485057091,0.0,0.0,0.0,0.0,0.0,0.0,140.59657351085133,52.22084095234408,17.75371813848418,131.4339259191079,23.80116485057091,0.0,0.0,0.0,198.13,107.09136110225913,30.015183947506465,0.0,50.09528583649159,57.787394606334104,18.414747775921285,0.0,13.847474399381248,25.99951461304901,19.92349450621513,42.63176658420044,58.75364270925986,0.0,27.996140233611914,45.526151080648276,-1.7276933891486297,-5.634522972828982,0.0,4.758028786855028,11.66158688493588,0.0,0.8723404255319149,62,4,15,0,9,9,0,0,0,15,4,15,2,0,8,8,9,4.226400000000004,219.02919999999915,0,4,3,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,10,0,0,0,1,9,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CCOC(C1O)(C2CC3C(O2)C=CC(=CC(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C(C8CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)CO)C)C)C)O -66,10.462546296296296,10.462546296296296,0.11703703703703727,-0.9847685185185184,0.620787305835255,176.197,168.13299999999998,176.025563116,62,0,0.32859068957798254,-0.47964225740766664,0.47964225740766664,0.32859068957798254,1.8181818181818181,2.4545454545454546,2.8181818181818183,32.16664736015283,10.319185797594114,2.3597510082364646,-2.1545441598302517,2.2790268156160574,-2.3588383105139297,7.996723806895383,-0.14170907413689418,2.3011774861473646,2.680277343420397,186.5663436239045,8.430721420318147,5.928192977457263,6.744689558384989,5.163902460147014,3.1253539975499196,4.174108787530577,2.248340147012999,3.59722984514859,1.5665065343251334,2.773096049103225,0.94427385122356,2.0385388629486054,-0.78,347.47780040825205,8.31784735812133,3.080884117573751,1.4477999954212515,67.69675588416058,5.106527394840706,0.0,6.041840829147961,0.0,0.0,5.969305287951849,0.0,9.803449708026353,0.0,16.6689501933794,0.0,6.923737199690624,5.752853606746789,10.659757533931447,9.901064578912528,17.731190237342965,0.0,5.008912523954532,5.2858847209627084,18.339450841807324,5.752853606746789,4.907065243988282,0.0,0.0,0.0,0.0,0.0,11.761884949391115,33.253312455610576,4.794537184071822,4.907065243988282,6.923737199690624,5.2858847209627084,0.0,0.0,0.0,69.97,12.011146117099809,9.701602428060104,0.0,5.37387281296874,5.752853606746789,5.008912523954532,11.761884949391115,6.923737199690624,0.0,5.2858847209627084,5.106527394840706,0.0,1.417685185185185,20.594212962962963,12.19087962962963,0.0,-0.5519907407407407,-0.7430555555555556,0.0,1.758935185185185,0.0,0.8,11,1,5,0,1,1,0,0,0,4,1,6,2,0,1,1,1,0.5158,40.977800000000016,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC1N(C(CS1)C(=O)O)N=O -67,10.978065003779289,10.978065003779289,0.05101851851851813,-0.7552201436130004,0.7491291762530837,272.731,259.62699999999995,272.060407336,96,0,0.4035580307372549,-0.4496605228720069,0.4496605228720069,0.4035580307372549,1.0526315789473684,1.5263157894736843,2.0,35.49572960404517,9.92003784160373,2.330807574339416,-2.203558479359125,2.4618192019007656,-2.190721496573238,6.606928407714829,0.1224802609092352,2.722234496432549,2.1177732165973,590.6509892075029,13.405412915006313,10.467963745833213,11.223892691851669,9.181540550352057,6.22566719745583,6.603631670465058,4.712777968639481,5.021384668563664,3.6298375218455803,3.718924602483055,2.9144244523041483,3.0549459829289876,-1.7999999999999998,33080.59360064834,12.244921875,4.706564056133996,2.021341055914457,116.52076818605052,4.736862953800049,6.103966387748303,0.0,0.0,0.0,5.42848710999618,0.0,4.794537184071822,0.0,0.0,48.53093654769288,29.177543166478603,17.51884593639391,0.0,9.53140013787187,17.029427000228694,0.0,0.0,0.0,18.94560963360032,0.0,59.65783953108687,0.0,11.126902983393991,0.0,4.794537184071822,0.0,11.600939890232516,11.532453497744482,4.736862953800049,0.0,23.96854622924601,48.53093654769288,0.0,11.126902983393991,0.0,26.3,5.42848710999618,4.794537184071822,0.0,12.021872433909696,0.0,0.0,22.253805966787983,0.0,31.18920547353706,24.26546827384644,16.337802844032566,5.174341773746535,5.344116626074297,10.978065003779289,0.0,4.040498551272362,0.05101851851851813,16.426866934016402,-0.2825925925925932,1.8787962962962963,0.0,0.1875,19,0,2,1,0,1,2,0,2,2,0,3,2,0,0,0,3,4.562800000000003,75.51700000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C1C2=CC=CC=C2C3=CC=CC=C13)OC(=O)Cl -68,8.976770912068531,8.976770912068531,0.3850056689342407,0.3850056689342407,0.6200562116312643,229.243,218.15499999999997,229.096359972,86,0,0.22746119589878724,-0.31156639698374117,0.31156639698374117,0.22746119589878724,1.2352941176470589,2.0588235294117645,2.823529411764706,16.456683855161863,10.224956068265561,2.1104986569144093,-1.9984672417060056,2.2386204308046214,-1.976909535997764,6.005624105899906,0.3801330335501039,2.6645805155765654,2.4989223335374118,718.5220817986574,11.991199352633217,9.468118785068668,9.468118785068668,8.202708600407233,5.193625604364724,5.193625604364724,3.9186420066406744,3.9186420066406744,2.7840055067716607,2.7840055067716607,1.9168164189092696,1.9168164189092696,-2.21,12590.142936099272,9.976892989495363,3.3915847268201524,1.3422644639765962,96.90082669749177,4.567099647791355,11.033401435232523,0.0,5.948339280986494,0.0,0.0,10.191231545724499,15.448053640015619,0.0,0.0,0.0,19.056471336613843,13.244515554290267,16.727329430080985,5.20725302477729,28.015142151451542,0.0,19.519035210632982,7.04767198267719,6.923737199690624,5.480096598121202,24.023505703384757,0.0,0.0,5.480096598121202,5.948339280986494,0.0,0.0,24.726288235410273,7.04767198267719,6.923737199690624,5.693927994848461,18.329577708536295,0.0,22.066802870465047,0.0,75.86,0.0,0.0,0.0,0.0,5.948339280986494,27.760730865313505,0.0,10.763943219404432,26.104143319291033,20.432032160962827,5.20725302477729,1.7626851851851852,0.0,13.045105347694633,8.976770912068531,6.087243008314438,0.3850056689342407,3.807996976568405,1.72451491244646,1.8883112087427563,1.8223667800453514,0.18181818181818182,17,2,6,0,0,0,1,2,3,6,2,6,1,0,0,0,3,1.6260199999999994,63.95620000000001,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)NO -69,8.475214632149155,8.475214632149155,0.3600491307634166,0.3600491307634166,0.36138255660874724,224.227,216.16299999999998,224.08104425599998,82,0,0.1972393667433329,-0.325715346444606,0.325715346444606,0.1972393667433329,1.3529411764705883,2.235294117647059,3.0588235294117645,15.262925617632368,10.164306898790343,2.087532017001473,-1.9812081163828705,2.261972847014677,-1.8550874557950223,6.028293034466821,0.9395732864800306,2.6782008715184595,2.5069991697201734,766.0732922252241,11.828062645816685,9.070032918947879,9.070032918947879,8.30886175028988,5.063078675531433,5.063078675531433,3.663646599890116,3.663646599890116,2.7426658206008847,2.7426658206008847,1.9256866132167327,1.9256866132167327,-2.5900000000000003,14285.523448679463,9.622864586292526,3.4660656314923215,1.316917924359433,96.15182418564142,4.567099647791355,0.0,5.948339280986494,0.0,0.0,0.0,4.9839785209472085,4.9839785209472085,0.0,0.0,0.0,34.91084739826109,23.542451416007527,16.550102152848787,0.0,27.88466564830008,0.0,14.53505668968577,12.161922108306587,0.0,0.0,40.90515249149723,0.0,0.0,0.0,5.948339280986494,0.0,0.0,14.53505668968577,7.04767198267719,0.0,0.0,35.576561971088914,0.0,32.3791670133513,0.0,79.47,0.0,0.0,0.0,0.0,5.948339280986494,21.936326367313583,0.0,10.763943219404432,31.313140256523628,19.99391881477628,5.531128998785252,1.7653703703703703,0.0,11.36436901612497,4.52056075207861,11.085388007054673,0.3600491307634166,7.675098104056438,1.741517227261275,0.0,1.8209807256235828,0.09090909090909091,17,0,6,0,0,0,1,2,3,4,0,6,1,0,0,0,3,3.063300000000001,64.82100000000003,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N=[N+]=[N-] -70,13.334233749055176,13.334233749055176,0.2667265841521793,-3.7129861111111113,0.6936155697533444,248.18899999999996,238.10899999999995,248.07209662,94,0,0.34153711891470245,-0.39454417531757147,0.39454417531757147,0.34153711891470245,1.6470588235294117,2.3529411764705883,2.9411764705882355,19.285414947247737,10.278586231300732,2.3903183852108913,-2.157355067543121,2.195216688335195,-2.434117280506795,5.827638779902489,-0.14707873977529287,2.7170894901415332,2.7131556809421444,407.2294840640186,12.888905057061258,8.637300790884908,8.637300790884908,8.008367142403456,4.62477662337403,4.62477662337403,3.1303867149373477,3.1303867149373477,1.873642534073303,1.873642534073303,1.1052132675914421,1.1052132675914421,-1.9,6355.272317441047,13.166225165562913,5.434965521888546,3.2767432262979943,94.42631440596692,14.990415646638391,0.0,0.0,0.0,11.855519010338,5.922529168094576,4.794537184071822,4.9839785209472085,8.78083009534964,4.907065243988282,0.0,0.0,24.115325476997384,13.151638370425493,18.681894674262168,11.855519010338,0.0,14.867866772744893,5.176881927858655,12.467285574007152,13.151638370425493,17.300752387214434,0.0,0.0,5.316788604006331,14.729169376336133,0.0,0.0,39.638952831450844,11.339293589984397,4.907065243988282,0.0,17.570569071084808,0.0,0.0,0.0,96.58,30.92968654885807,18.48243252340974,0.0,6.544756405912575,0.0,16.960786791017508,0.0,0.0,5.316788604006331,10.160860448805863,5.106527394840706,27.437838246409672,0.0,24.658255644467765,12.662655216790318,0.0,-5.674345211850172,0.0,2.23849930713026,-1.7395698696145123,0.0,0.5,17,2,7,0,0,0,0,1,1,6,2,9,6,0,0,0,1,0.02479999999999971,52.72450000000001,0,1,1,0,0,2,0,0,0,0,1,1,0,0,0,3,1,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CN(C(=N1)N=O)CC(C(=O)NCCO)(F)F -71,9.623060752078608,9.623060752078608,0.028842592592592142,0.028842592592592142,0.8694057612364978,249.30999999999997,230.15799999999996,249.136493468,98,0,0.12502436731217254,-0.5079498527956362,0.5079498527956362,0.12502436731217254,1.4444444444444444,2.3333333333333335,3.1666666666666665,16.51358912217853,9.957320965682579,2.378922831559984,-2.435978598434085,2.39585055405076,-2.515386730698551,5.42954097419784,-0.09564117308982217,2.3902823954892742,1.9078746920997327,433.04732253224034,12.535169427003234,10.633209023808512,10.633209023808512,8.792024997884276,6.6068353056390325,6.6068353056390325,4.927841044282832,4.927841044282832,3.7147103731238835,3.7147103731238835,2.884795981034344,2.884795981034344,-1.26,19504.704347192477,11.80934299502602,4.782741287189473,1.9537417507285635,107.12043560902451,14.580253302440804,24.209872018829028,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,6.923737199690624,31.164679234223414,12.10820789760957,12.648722793660879,14.580253302440804,0.0,0.0,4.899909730850478,0.0,25.490366039512896,26.303276740850986,23.762552697081826,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,42.35155469569013,4.736862953800049,0.0,25.01197670206193,18.19910120538483,0.0,0.0,0.0,41.93000000000001,0.0,5.106527394840706,0.0,17.895319050180166,6.606881964512918,37.43017972424498,0.0,12.13273413692322,6.06636706846161,11.823646930541102,9.473725907600098,11.698863378684807,0.0,2.431700680272109,9.623060752078608,0.9787528344671204,1.1126050589989087,5.517741480851599,1.1638791257243633,5.640063355589149,0.0,0.5714285714285714,18,1,4,0,2,2,1,0,1,4,1,4,2,0,1,1,3,1.9365,67.94680000000004,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCN1CCOC2C1COC3=C2C=C(C=C3)O -72,10.503117756361803,10.503117756361803,0.01446334089191259,-0.8951951058201055,0.5846294491383729,223.23200000000003,210.12799999999996,223.095691276,86,0,0.302933648711669,-0.48122927366639684,0.48122927366639684,0.302933648711669,1.6875,2.4375,2.9375,16.365328440744094,10.038101619946628,2.177187191462117,-2.215039689658795,2.2327323544189053,-2.193762390047612,5.66230189779452,-0.13693850051191794,2.296388309777332,2.7890653407291266,355.586703978197,11.966255326250886,8.906315871248784,8.906315871248784,7.647065707741407,4.82660914506665,4.82660914506665,3.3898886537066875,3.3898886537066875,2.2806764612566637,2.2806764612566637,1.459416099724962,1.459416099724962,-1.9799999999999995,3812.0045942303714,12.091326676176887,5.793090942238307,3.3037123993188486,92.85621919933514,5.106527394840706,0.0,0.0,0.0,0.0,5.969305287951849,14.78742822897356,0.0,0.0,4.907065243988282,6.06636706846161,18.050640183084614,25.862180748829353,11.327725550110669,9.901064578912528,5.969305287951849,0.0,9.99289104490174,5.2858847209627084,18.88348407499998,7.04767198267719,34.99693801583465,0.0,0.0,0.0,0.0,0.0,0.0,28.11639571037148,4.794537184071822,4.907065243988282,24.446935566696975,29.81230600111208,0.0,0.0,0.0,82.86000000000001,5.969305287951849,9.701602428060104,0.0,12.462662452073971,6.4208216229260096,5.563451491696996,12.056584506631722,24.52642128014937,0.0,10.269863241909917,5.106527394840706,0.0,0.0,24.90706947593852,12.634908037288989,0.7831944444444447,-0.8951951058201055,3.185602324263038,3.5307331821617534,0.0,1.5203543083900226,0.4,16,1,6,0,0,0,0,1,1,4,1,6,6,0,0,0,1,1.6007,57.40580000000002,1,0,0,0,0,1,0,0,1,1,1,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CN(C(CCC(=O)O)C1=CN=CC=C1)N=O -73,13.934070291314157,13.934070291314157,0.028436057822782024,-1.4109065964348706,0.1857692302532885,537.4800000000002,518.3280000000003,537.1059811879998,198,0,0.3349196534462669,-0.5071541620504812,0.5071541620504812,0.3349196534462669,0.975,1.575,2.2,16.640393301837538,9.591722919350577,2.8475299449940388,-2.4301440351916708,2.739912237920577,-2.551877230881039,6.326940230540737,-0.13360883745542826,3.641501746467879,1.5874412505697109,1845.8208376173502,28.300235950462213,20.94889798783615,20.94889798783615,19.11195086844412,12.312889173039041,12.312889173039041,10.141071200178965,10.141071200178965,8.528608254912807,8.528608254912807,6.9332509241154785,6.9332509241154785,-5.1899999999999995,1602464444.9215503,23.892476926290648,7.468310324413612,2.47537753579435,226.08599828794098,35.21662409096925,46.16954886878462,0.0,11.566489892729878,0.0,5.969305287951849,9.589074368143644,4.794537184071822,0.0,0.0,30.6054744751132,30.351141419052592,11.48135753785839,40.62409431281834,44.28344703917838,23.223181455365292,0.0,0.0,11.835812092322787,24.167679650805958,12.426586145283864,69.50066827926301,0.0,40.93027277527429,5.316788604006331,5.687386274683562,17.248535499851716,0.0,56.71459394145373,19.86931390265561,35.51754936774536,44.330069026319244,41.683410820778036,0.0,0.0,0.0,165.92,74.99098820736556,34.809721131578286,0.0,33.71001015149999,0.0,12.13273413692322,25.328204823406907,6.923737199690624,0.0,28.998525879428907,9.473725907600098,12.199170373077298,0.0,39.959706749766326,45.51462810864598,-3.722696904040923,5.713616169870991,2.6041581061284784,3.044696741023886,1.6813827952617633,1.338671193599529,0.23333333333333334,40,5,10,3,2,5,2,0,2,9,5,10,2,0,1,1,7,2.164799999999999,136.66490000000005,1,0,0,0,0,0,0,3,1,1,3,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,2,0,4,0,0,1,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C(=C(C2C#CC=CC#CC3C14C2(O4)C5=CC(=C6C(=C5N3)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC)C(=O)O -74,10.541767290249432,10.541767290249432,0.12345521541950144,-0.8950161669606118,0.37892924066441147,328.367,312.23900000000003,328.1099443719999,122,0,0.11753470247005306,-0.38721167307480586,0.38721167307480586,0.11753470247005306,0.68,1.24,1.92,16.61022634351465,9.81417397018742,2.539920857546903,-2.2516253969726514,2.5407692468237797,-2.2856894950682856,6.259398472231805,0.00011012343132920883,3.462472098238888,1.8842898006192759,1144.9105517949208,16.706377823327536,13.385579250118544,13.385579250118544,12.254020195423493,8.630536710377191,8.630536710377191,7.038921705066061,7.038921705066061,5.771831390914505,5.771831390914505,4.582992650174828,4.582992650174828,-2.459999999999999,2197049.345439718,13.788513154959393,4.580850854990463,1.6528137116170292,143.62651559912945,14.94991774348146,24.41586555099321,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.6636706846161,43.44424827018276,0.0,0.0,14.94991774348146,32.31734528678877,0.0,0.0,0.0,24.41586555099321,0.0,71.7905736680101,0.0,0.0,0.0,0.0,0.0,0.0,22.420987565178017,4.736862953800049,0.0,23.3348357588906,60.6636706846161,0.0,32.31734528678877,0.0,52.989999999999995,12.207932775496605,10.213054789681411,0.0,12.207932775496605,0.0,16.513127197858786,26.93112107232398,0.0,6.06636706846161,54.59730361615449,4.736862953800049,5.746045682161753,0.0,0.0,27.888954015260833,1.834664115646259,0.0,20.854360237909567,-2.1573573843117506,0.0,0.0,0.18181818181818182,25,2,3,1,1,2,4,0,4,3,2,3,0,0,1,1,6,3.9940000000000047,97.54060000000001,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,10,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C3=C(C4=CC=CC=C24)C5=C(C=C3)C(C(C6C5O6)O)O -75,13.368310539749622,13.368310539749622,0.14724680862282846,-3.6343696032609363,0.43260462329146115,470.0340000000002,441.81000000000023,469.1478424359999,168,0,0.1849673332046912,-0.396317973868813,0.396317973868813,0.1849673332046912,0.96875,1.625,2.3125,35.495692348803416,10.018465722393662,2.298559116108563,-2.2281864675861094,2.3361173375813333,-2.21520495922398,7.912951468494846,0.28471572708770987,2.7971136372554097,1.7914666148833904,1129.2482904952124,22.97648072687178,18.06316796718094,19.63559349412712,15.413052031452313,10.498173519818332,12.422457470749121,7.7084699435037445,10.275364375172163,5.277218387473531,7.697195503876022,3.659762418619097,5.630731045550877,-2.439999999999999,13913469.785163153,24.207327560034123,11.4324915066012,6.298119265793511,195.25825744568127,5.106527394840706,0.0,9.837253136417502,0.0,0.0,0.0,4.899909730850478,8.417796984328938,0.0,0.0,78.35028372005478,54.42431635454062,24.719028090079394,10.14542150549995,13.524324379169643,27.5142131334839,0.0,4.899909730850478,0.0,23.110999534338536,20.199310353102682,106.65177978566716,0.0,0.0,0.0,0.0,0.0,11.600939890232516,38.6235444631228,16.382009542330078,0.0,28.361114127999173,89.83427547235262,5.022633313741326,6.076020106833881,0.0,57.61,15.087191166399677,13.524324379169643,0.0,17.923187062956703,18.112146125566476,16.690354475090988,0.0,30.33183534230805,61.65462863720395,10.975929837684358,11.600939890232516,26.736621079499244,5.929513845140101,2.392260671450868,9.535697619984273,2.742543897718793,0.0,23.658598281041996,4.249359799639814,1.0884581399943816,-1.6386088900250246,0.23076923076923078,32,1,4,0,0,0,3,0,3,4,1,6,10,0,0,0,3,5.382600000000006,131.3336,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,CN(CC=CC1=CC=C(C=C1)Cl)CC2=CC=CC=C2C(CCO)S(=O)(=O)C3=CC=CC=C3 -76,12.866742445064956,12.866742445064956,0.19290196942974736,-0.27335390946502014,0.5156567046675813,363.8,349.6880000000001,363.066220988,128,0,0.20058264710704207,-0.4940330844993249,0.4940330844993249,0.20058264710704207,0.8846153846153846,1.6538461538461537,2.4615384615384617,35.49569166341212,10.03451157485556,2.1432679960208945,-2.0969583620310286,2.307748404566853,-2.068242791858817,6.308010385250065,0.4571180682342283,2.6238570524859757,1.81726802854689,1152.972109729597,18.095647359318303,13.569877879712424,14.32580682573088,12.614193540729628,7.995046149231851,8.373010622241079,5.810582990590322,6.247018771062307,4.044795207264572,4.279892310052311,2.857684724041166,3.0297877479940336,-3.239999999999999,1103930.1299783196,16.240459858801746,6.577329790290149,3.0256082406255014,153.81947135293507,14.827368869587962,11.49902366656781,0.0,11.308778728335913,0.0,0.0,4.794537184071822,0.0,0.0,0.0,41.932775232540564,48.02802097092827,10.408857528206122,11.080152209313258,9.843390348640755,22.503864822313574,0.0,4.9839785209472085,0.0,0.0,0.0,88.04236571125303,0.0,28.505914986397173,10.16565334570059,0.0,17.379012003003183,11.600939890232516,10.090505915787915,0.0,0.0,0.0,77.59094200561115,5.022633313741326,22.02982791547505,0.0,62.32000000000001,0.0,9.901064578912528,0.0,16.872230220032908,32.98803340408719,0.0,0.0,42.46456947923127,30.33183534230805,4.9839785209472085,16.337802844032566,5.8121292001649145,5.95774333349263,15.704648218294052,11.314809850727892,0.96998442149281,1.0567273715041574,21.29506871543466,0.0,0.0,0.0,0.0,26,2,4,0,0,0,3,1,4,3,2,5,3,0,0,0,4,5.346400000000003,103.19550000000002,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=C(NC4=C(C3=O)C=CC(=C4)Cl)O -77,10.502074829931972,10.502074829931972,1.0115740740740742,-1.4331481481481487,0.4325304798601201,203.14999999999998,194.07799999999997,203.042987008,78,0,0.32031498664398406,-0.48099822980517376,0.48099822980517376,0.32031498664398406,1.0,1.3571428571428572,1.5714285714285714,16.380661180624468,10.13301410099302,2.630919069569652,-2.0215058248735023,2.4794070899583227,-2.3397636149673873,5.889229793610903,-0.14406487153747005,2.7602513385860448,2.767021237827331,280.55514518658737,11.041451884327381,6.953137003839593,6.953137003839593,6.3747852176607145,3.815884899396838,3.815884899396838,3.169413542345851,3.169413542345851,2.3454901123909764,2.3454901123909764,1.5823439493226001,1.5823439493226001,-1.63,1501.5767281908084,10.450840743734844,3.258807716694888,1.5330166784840942,78.13023081441202,21.0532496616843,6.041840829147961,0.0,0.0,0.0,17.90791586385555,14.383611552215466,0.0,0.0,0.0,0.0,0.0,5.917906046161393,11.835812092322787,29.703193736737582,17.90791586385555,0.0,0.0,23.487385615646367,6.041840829147961,0.0,0.0,0.0,0.0,5.733667477162185,0.0,0.0,0.0,39.26933887752563,14.383611552215466,17.75371813848418,0.0,0.0,0.0,0.0,0.0,137.92,41.70347483148768,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0532496616843,0.0,0.0,31.41033635676493,25.6042932728647,5.151944444444444,-7.400092592592591,-1.4331481481481487,0.0,0.0,0.0,0.5714285714285714,14,5,7,1,0,1,0,0,0,4,4,7,4,1,0,1,1,-1.5702999999999987,41.352799999999995,3,0,0,0,0,0,0,0,3,3,3,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1(C(C1C(=O)O)C(=O)O)C(C(=O)O)N -78,6.007962962962962,6.007962962962962,0.5362654320987656,0.5362654320987656,0.5939427326305612,265.95399999999995,261.922,263.906710848,72,0,0.05137117276076331,-0.084265418166677,0.084265418166677,0.05137117276076331,0.6428571428571429,1.0714285714285714,1.5,35.4990446075586,10.120614003428303,2.0627834949869293,-2.042005592154472,2.347626805616553,-1.775653513937162,6.444907575312534,1.7391802299667496,1.9927829684645861,2.9404245018687942,462.18842469911027,10.292528739883945,6.82125896879541,9.84497475286923,6.575387400469409,3.8153300227769575,5.327187914813868,2.873336445591843,4.560608260017025,1.8823344756430413,2.914952619360246,1.3427571477237426,2.613049771047281,-0.1399999999999998,1359.0779844928477,10.38024367402169,3.7853847782905268,1.8021133974662564,101.32613255875884,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,29.651692488311234,15.431490841947447,10.045266627482652,0.0,57.176207989859655,0.0,0.0,0.0,0.0,0.0,44.35600152881174,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,0.0,24.26546827384644,20.090533254965305,10.772448428929591,0.0,0.0,0.0,0.0,0.0,0.0,20.090533254965305,10.772448428929591,0.0,24.26546827384644,0.0,0.0,46.40375956093006,0.0,23.731970269589315,0.0,3.8399382716049404,0.0,0.0,6.8725359032501885,0.0,0.0,0.0,0.0,14,0,0,0,0,0,2,0,2,0,0,4,0,0,0,0,2,5.4534,63.988000000000014,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=C2C=C(C=C(C2=C(C=C1Cl)Cl)Cl)Cl -79,12.342971725344562,12.342971725344562,0.07171579743008372,-0.7500326488620137,0.770778973019569,286.371,264.19499999999994,286.15689456399997,112,0,0.1668975284525064,-0.5079560321952997,0.5079560321952997,0.1668975284525064,1.2857142857142858,2.0952380952380953,2.9047619047619047,16.28224021128642,9.554585346948308,2.5729093320661214,-2.476166070940087,2.590964527913939,-2.424224728765282,5.908021146790472,-0.13429245647146396,2.701312865177746,1.7264337427871626,608.4810440285116,14.77565640300939,12.3796612717239,12.3796612717239,10.003855748193212,8.046755717934763,8.046755717934763,7.3705254298920595,7.3705254298920595,6.44247605274488,6.44247605274488,5.357800334201252,5.357800334201252,-1.3499999999999999,89570.1319835637,13.322441267195883,4.3253404592314375,1.731119224140312,124.54320463610438,10.213054789681411,11.853478221032208,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,12.990104268152233,73.11746337343145,5.41499046939678,0.0,15.007591973753234,5.783244946364939,0.0,0.0,17.250802561719567,51.04971774823038,0.0,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,22.100266123794654,11.21535880699783,17.250802561719567,49.651832720950054,18.19910120538483,0.0,0.0,0.0,57.53,6.103966387748303,15.007591973753234,0.0,11.198235415761719,29.924051594694095,25.683286491704038,11.126902983393991,6.06636706846161,6.06636706846161,12.990104268152233,0.0,0.0,0.0,12.342971725344562,19.70032090189152,2.3188083034139586,1.7313779053287988,5.74506283068783,3.8432255710926344,2.0682327622406986,0.0,0.6111111111111112,21,2,3,3,0,3,1,0,1,3,2,3,0,2,0,2,4,2.788200000000001,79.12060000000004,0,1,1,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12CCC3C(C1CC(C2=O)O)CCC4=C3C=CC(=C4)O -80,11.61402730536659,11.61402730536659,0.13745370370370402,-0.6488180272108848,0.372129519446748,210.22899999999998,196.11699999999996,210.089208928,82,0,0.3456164366770303,-0.4937344369210839,0.4937344369210839,0.3456164366770303,1.3333333333333333,2.066666666666667,2.533333333333333,16.557486016312822,10.076121034506864,2.398421885077147,-2.0664412850647,2.308566603206243,-2.1169849395213305,6.230763296393903,-0.13953355743622609,2.736259531707222,2.2595767766776684,342.49708433414065,10.999635521070495,8.909014043794347,8.909014043794347,7.1302289553358,5.281083258210744,5.281083258210744,3.8967472624568287,3.8967472624568287,2.840046402615824,2.840046402615824,1.910604722509303,1.910604722509303,-1.32,3633.7526581071907,10.206397849861533,3.680326792935826,1.641851846470165,88.2375414916542,9.473725907600098,11.332269401725444,6.103966387748303,5.783244946364939,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,0.0,6.923737199690624,19.765380445542643,6.4208216229260096,6.103966387748303,19.06280027574374,11.75255023431679,0.0,0.0,0.0,45.31787204365588,0.0,11.332269401725444,0.0,0.0,0.0,0.0,0.0,0.0,23.960483009813395,19.06280027574374,0.0,33.10993926815928,11.332269401725444,0.0,0.0,0.0,52.60000000000001,12.073271675700152,9.589074368143644,0.0,17.46031586418251,12.179986494582185,12.841643245852019,0.0,6.923737199690624,6.923737199690624,0.0,9.473725907600098,10.382633456160242,0.0,23.01023053665911,0.0,0.13745370370370402,-0.24332766439909248,0.0,1.9394607426303845,3.606882558578987,0.0,0.6363636363636364,15,0,4,0,2,2,0,0,0,4,0,4,1,0,2,2,2,1.3438999999999999,51.98500000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1CCC(=C2C(=O)C(OC2=O)C)O1 -81,5.831339147082224,5.831339147082224,0.0,0.0,0.5774351985842109,433.97600000000017,401.72000000000014,433.2019861839999,164,0,0.16133560802591868,-0.4899906768673962,0.4899906768673962,0.16133560802591868,0.7666666666666667,1.3333333333333333,1.9666666666666666,35.45300139951614,9.955277060694131,2.1852770677892,-2.2365204899892097,2.364513685068249,-2.2247954218946067,5.853784113674188,0.28701621607829453,2.7142971601749037,3.2033293123802826e-06,866.5247002029254,20.639617433688315,18.247983754576357,19.064480335504083,14.193733105501334,10.476815704521181,10.476815704521181,6.6291028628485975,6.6291028628485975,4.647652931528121,4.647652931528121,3.4762035980588153,3.4762035980588153,-2.5300000000000002,3770886.187121868,23.74606256513397,11.602924294476894,5.53955342610218,185.32950486679184,24.264240419206526,0.0,22.99804733313562,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,6.06636706846161,75.5841617857628,17.805247210665403,26.427527858051672,18.947451815200196,24.18009258106969,0.0,5.316788604006331,0.0,34.11577042168851,32.97228426396425,47.02218981739904,0.0,22.99804733313562,24.264240419206526,0.0,22.99804733313562,12.407033161179976,32.97228426396425,6.4208216229260096,0.0,44.38530327385348,30.33183534230805,0.0,11.773059419889714,0.0,48.95,0.0,0.0,0.0,12.407033161179976,26.427527858051672,52.78756765842403,5.563451491696996,0.0,39.827682935685715,29.591909916225042,18.947451815200196,23.073107718530835,0.0,0.0,3.5284774974804733,4.535950404980889,3.1327519655648475,10.236656007699478,3.096172841241384,11.230216897835424,0.0,0.4166666666666667,30,1,5,0,1,1,2,0,2,5,1,6,9,0,0,0,3,5.347000000000006,124.38570000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC1=C(C=C(C=C1)C=C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC.Cl -82,5.305117630385487,5.305117630385487,0.8344444444444444,0.8344444444444444,0.4858245162256136,246.07399999999996,233.978,247.933090984,50,0,,,,,0.875,1.25,1.5,,,,,,,,,1.8088121254443208,2.53006045688352,37.01955000865387,6.242640687119286,4.7996242440531685,8.225768350244728,3.914213562373095,2.5605135167840185,9.316496580927724,1.2213008200490045,9.062631643428194,0.4857022603955159,7.974744871391587,0.21407617506269558,5.780056726692777,0.9589610389610388,61.499612265106904,8.95896103896104,7.95896103896104,6.95896103896104,61.627335032482996,0.0,0.0,0.0,0.0,0.0,61.45808303980953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.262751442955693,0.0,0.0,11.46733495432437,10.638483830704315,13.08951281182515,0.0,0.0,0.0,11.46733495432437,0.0,0.0,0.0,39.35226425478084,0.0,0.0,0.0,0.0,10.638483830704315,0.0,0.0,52.04,0.0,0.0,0.0,0.0,0.0,39.35226425478084,10.638483830704315,0.0,0.0,0.0,11.46733495432437,0.0,1.6688888888888889,0.0,2.486111111111111,10.610235260770974,0.0,0.0,0.0,1.7347647392290249,0.0,1.0,8,4,2,0,0,0,0,0,0,2,2,4,5,0,0,0,0,-0.936199999999999,39.230799999999995,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,C(C[Se][Se]CCN)N -83,7.186090797430081,7.186090797430081,1.345045351473923,-2.2194663832199546,0.19029744050944386,409.6740000000003,370.3620000000001,410.176223628,122,0,,,,,0.5,0.8,1.05,,,,,,,,,2.450147610645586,3.980852526087949,162.5730311133493,15.106601717798217,14.484566190807444,18.094597103075582,9.681980515339466,9.370962751844077,19.03963922521682,6.5828723782081005,22.812079527095662,4.435123784206472,18.938138494265583,2.9807760173242284,15.376532541142536,1.0887012987012987,20703.7473099552,21.0887012987013,15.00252160305089,12.801203215603698,136.58234892175938,0.0,0.0,0.0,0.0,0.0,137.30273909629162,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.171440431073655,0.0,0.0,0.0,111.13129866521795,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.921165754168323,17.25027467690533,0.0,0.0,97.821071074184,0.0,13.310227591033952,0.0,0.0,0.0,17.25027467690533,0.0,0.0,0.0,0.0,0.0,90.3600870661461,0.0,0.0,20.771211599071872,8.921165754168323,4.358587962962963,-2.2194663832199546,0.0,0.0,0.0,0.0,0.0,16.80088803636239,6.895010697575632,7.186090797430081,1.0,20,0,0,0,0,0,0,0,0,0,0,2,15,0,0,0,0,7.911600000000008,98.45400000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,CCCCCC[Sn](CCCCCC)(CCCCCC)Cl -84,12.363607331821617,12.363607331821617,0.03108796296296279,-2.1730092592592594,0.37855461904523235,328.317,308.15700000000004,328.11581759999996,128,0,0.3355565846472009,-0.46353935233868854,0.46353935233868854,0.3355565846472009,1.2173913043478262,1.8695652173913044,2.391304347826087,16.588170584494783,9.415927583100547,2.8891335486955034,-2.687320546315242,2.715595170620794,-2.8737740688085163,5.880563637717911,-0.37094095138858846,2.639273064567804,2.039848116327094,616.5981342388825,16.999635521070495,12.852568964173432,12.852568964173432,10.570056876225253,7.757062945654164,7.757062945654164,7.620470081607264,7.620470081607264,7.05069004042708,7.05069004042708,5.660982509512608,5.660982509512608,-1.2200000000000002,112417.19691220105,15.316035270183914,3.8792390334918028,1.1808772779556944,131.5521856831505,29.89983548696292,23.9129499742286,11.518956857145081,0.0,0.0,11.938610575903699,4.794537184071822,4.794537184071822,0.0,0.0,6.923737199690624,25.683286491704035,5.41499046939678,6.103966387748303,39.488909855106556,11.938610575903699,0.0,0.0,16.747886984954953,56.20311843044554,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,68.48560290499172,19.06280027574374,16.747886984954953,26.689117645233267,0.0,0.0,0.0,0.0,133.52,58.20049834607093,30.015183947506465,0.0,19.448525210364938,0.0,0.0,6.923737199690624,6.923737199690624,0.0,0.0,9.473725907600098,10.004678524187453,0.0,24.497592356387,43.66645738851096,-7.390972222222222,-2.2545927815570668,0.0,-4.064930555555556,2.7084339569160996,0.0,0.8666666666666667,23,4,8,2,2,4,0,0,0,8,4,8,0,2,2,4,4,-1.9111999999999987,71.6902,0,4,2,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CC(C2(C13CC(C(C24COC4=O)(C)O)OC(=O)C3O)O)O -85,11.334772297808012,11.334772297808012,0.5834567901234569,-2.8075077160493827,0.3281005781840734,432.52800000000013,406.3200000000001,432.008745812,136,0,0.3881031869534123,-0.3120430408258479,0.3881031869534123,0.3120430408258479,0.8636363636363636,1.3636363636363635,1.7272727272727273,32.7359743692062,10.885102937466318,2.202755818190032,-2.1597332693178783,2.587034402282626,-1.9768798527718354,8.547544562991796,0.21200415554285365,2.5522544481260714,0.0,299.37843965682,17.485281374238575,13.805337220384738,18.860177926095474,10.36396103067893,6.064783767842874,14.541904940648752,3.276769674204652,12.879938974391315,1.9681440999823387,10.005920303519366,0.8246987728445166,5.619013030317035,1.73,34343.135853984415,25.964332197709883,16.212101569272463,14.105184073178236,151.55807057723771,22.618735808559087,0.0,0.0,0.0,0.0,13.516234723910227,0.0,4.565048284931329,23.52376989878223,0.0,0.0,35.700119251774616,45.6977509853505,6.606881964512918,27.183784093490416,60.228585507444265,0.0,0.0,0.0,0.0,64.81617131688623,0.0,0.0,0.0,0.0,0.0,0.0,48.42172941880562,64.81617131688623,38.99064018212906,0.0,0.0,0.0,0.0,0.0,0.0,63.22000000000001,13.516234723910227,4.565048284931329,0.0,0.0,6.606881964512918,17.258560820240366,39.820914961223295,23.52376989878223,12.511538367022808,0.0,34.425591897197734,35.81638794406651,9.6004544595616,0.0,0.0,0.0,2.659336419753086,0.0,4.011465734441925,-4.614891975308643,5.8050251952632905,1.0,22,0,6,0,0,0,0,0,0,10,0,12,12,0,0,0,0,4.366800000000004,105.10150000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,2,0,COP(=O)(OC)SCCSC.COP(=S)(OC)OCCSC -86,5.2289814814814815,5.2289814814814815,0.5834567901234569,-2.3908410493827166,0.4990210616295566,216.26399999999995,203.15999999999997,216.004372906,68,0,0.32614375654155847,-0.3120430408258479,0.32614375654155847,0.3120430408258479,1.3636363636363635,1.9090909090909092,2.272727272727273,32.452999672260134,10.88510296254417,2.145467530482452,-2.1597326810629,2.472759097450426,-1.9768795607720624,8.07145593196832,0.21201179328757624,2.048167390601267,3.608570372109605,133.68921982841,8.742640687119287,6.902668610192368,9.430088963047737,5.181980515339465,3.0323918839214365,6.982277335729563,1.6383848371023253,5.848547007342987,0.9840720499911696,4.162871106990263,0.41234938642225827,1.684261754766733,0.8799999999999999,237.587417309747,11.879999999999999,6.40193202422746,5.171578257011689,77.04269330251482,13.571241485135452,0.0,0.0,0.0,0.0,6.718607232363179,0.0,0.0,11.761884949391115,0.0,0.0,18.06262527215005,19.972448689301856,6.606881964512918,13.571241485135452,30.28734827039294,0.0,0.0,0.0,0.0,32.83509983732618,0.0,0.0,0.0,0.0,0.0,0.0,18.480492181754293,32.83509983732618,25.3780975737741,0.0,0.0,0.0,0.0,0.0,0.0,27.69,6.718607232363179,0.0,0.0,0.0,6.606881964512918,5.752853606746789,14.219595082555067,11.761884949391115,6.255769183511404,0.0,25.3780975737741,15.040483749055177,6.651516439909296,0.0,0.0,0.0,0.9078472222222222,0.0,2.006413139329806,-1.8073842592592597,3.0066792642983122,1.0,11,0,3,0,0,0,0,0,0,5,0,6,6,0,0,0,0,1.8833,52.63700000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,COP(=S)(OC)OCCSC -87,8.881944444444445,8.881944444444445,0.0,-4.638888888888889,0.2570146999647034,140.007,133.959,139.985054202,42,0,,,,,1.1428571428571428,1.1428571428571428,1.1428571428571428,,,,,,,,,0.7219280948873623,-7.999999807500005e-08,54.215743371223255,4.5,2.6971026724636946,3.5915298634636104,2.0,0.7825741858350553,2.347722557505166,0.5132771315782925,1.5398313947348776,0.0,0.0,0.0,0.0,1.0699999999999998,3.6096404744368114,15.692655602628292,5.211442715700142,158.73320202637794,62.2007738956224,20.15642664413879,0.0,0.0,0.0,0.0,37.379983155740106,0.0,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,24.72147492907012,37.379983155740106,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,49.713712676746724,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,109.26000000000002,7.822697123132171,0.0,0.0,35.0334778684893,0.0,0.0,0.0,0.0,0.0,0.0,19.245283093188757,8.881944444444445,0.0,21.5625,0.0,0.0,0.0,0.0,0.0,0.0,-4.638888888888889,0.0,7,5,5,0,0,0,0,0,0,1,3,7,0,0,0,0,0,-2.4018,25.0257,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,O.OP(=O)(O)O.[NaH] -88,8.555555555555555,8.555555555555555,0.0,-1.8333333333333333,0.36230239486369686,77.922,73.89,78.048053088,28,0,0.5027559431046495,-0.4498395956156681,0.5027559431046495,0.4498395956156681,1.1666666666666667,1.1666666666666667,1.1666666666666667,,,,,,,,,0.8112781244591328,-4.4999999250000016e-08,31.774437510817343,3.5773502691896257,1.8026754814637789,1.8026754814637789,1.7320508075688772,0.6513377407318894,0.6513377407318894,0.2825741858350554,0.2825741858350554,0.0,0.0,0.0,0.0,0.46480519480519494,3.2451124978365313,16.082263344407405,9.074486754416611,248.09511443795233,59.084371684130176,10.213054789681411,0.0,0.0,0.0,0.0,43.876572052088,0.0,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,15.007591973753234,43.876572052088,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,54.08962684176941,0.0,0.0,0.0,0.0,0.0,0.0,0.0,57.53,6.155365629538759,0.0,0.0,37.721206422549244,0.0,0.0,0.0,0.0,0.0,0.0,15.007591973753234,0.0,0.0,8.555555555555555,13.944444444444445,0.0,0.0,0.0,-1.8333333333333333,0.0,0.0,0.0,6,2,3,0,0,0,0,0,0,1,2,5,0,0,0,0,0,-1.0746,24.951599999999996,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[LiH].[LiH].C(=O)(O)O -89,7.326388888888889,7.326388888888889,0.0,-4.611111111111111,0.20121075173808578,289.206,273.078,287.988410252,84,0,0.6681024483050911,-0.4115095219374226,0.6681024483050911,0.4115095219374226,0.42857142857142855,0.42857142857142855,0.42857142857142855,28.41012157041092,15.676290164495754,2.2213860171184403,-1.9148060400056104,1.6715613726673366,-2.334573720774913,6.466239817201821,0.11477504027969293,1.1238561897747248,-1.7777777669135803e-08,61.03830640231605,9.0,5.077708763999664,7.077708763999665,4.0,1.7888543819998317,5.3665631459994945,1.2,3.599999999999999,0.0,0.0,0.0,0.0,2.3724675324675326,28.09640474436812,35.96144536582546,15.37246753246753,456.61890155911374,129.7730536592537,43.841547573160625,0.0,0.0,0.0,0.0,87.25428732511696,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.841547573160625,87.25428732511696,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,131.0958348982776,0.0,0.0,0.0,0.0,0.0,0.0,0.0,193.33999999999997,18.095912218397604,0.0,0.0,74.63456694260073,0.0,0.0,0.0,0.0,0.0,0.0,38.36535573727926,0.0,0.0,58.6111111111111,0.0,0.0,0.0,0.0,0.0,0.0,-9.222222222222221,0.0,14,10,9,0,0,0,0,0,0,8,8,14,0,0,0,0,0,-8.790899999999993,58.50420000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,O.O[Si](O)(O)O.O[Si](O)(O)O.[MgH2].[MgH2].[MgH2] -90,13.241990626689763,13.241990626689763,0.046307008404321115,-1.335543807526582,0.4269813329553429,464.64300000000014,420.2910000000002,464.3137891279999,188,0,0.1590002661510562,-0.390413479962552,0.390413479962552,0.1590002661510562,1.0909090909090908,1.7575757575757576,2.393939393939394,16.343159583888397,9.45311847641074,2.686071231046255,-2.6036908575740845,2.6818736161396,-2.624301949904834,5.946100521683468,-0.17574416596653536,3.003184945390229,1.6788008550404108,819.4292198974301,24.56011345338556,20.919972670973035,20.919972670973035,15.181047208661225,12.93044269806614,12.93044269806614,12.8080549730632,12.8080549730632,10.515217158021812,10.515217158021812,8.323210137164725,8.323210137164725,-0.7900000000000003,12778975.391712723,25.30732322985042,8.124658154127014,3.5829569695588406,197.647509216864,25.532636974203527,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,27.694948798762496,93.10814342788284,11.332896515558172,29.514000785212282,30.327174158275348,5.783244946364939,0.0,0.0,34.50160512343913,115.49925976707348,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,60.82988270578074,4.794537184071822,34.50160512343913,85.98525898186121,11.64912463690315,0.0,0.0,0.0,118.22000000000001,40.34398172400584,30.327174158275348,0.0,29.95778470777513,38.02201416079144,18.414747775921285,0.0,12.999757306524504,13.847474399381248,13.847474399381248,0.0,0.0,0.0,13.241990626689763,55.39023890332854,-2.9805572665820232,-0.3313256503943949,0.0,3.3893720935030136,9.956947960121767,0.0,0.8888888888888888,33,5,6,4,0,4,0,0,0,6,5,6,5,3,0,3,4,2.7391000000000036,125.14200000000008,0,5,3,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O -91,8.541666666666666,8.541666666666666,3.7916666666666665,-3.7916666666666665,0.4025040606809337,126.95699999999998,126.95699999999998,127.90126516000001,24,0,,,,,1.0,1.0,1.0,,,,,,,,,0.8112781244591328,4.6475800154488995,72.67739285527475,3.5773502691896257,1.6329931618554523,3.3460652149512318,1.7320508075688772,0.5000000000000001,2.598076211353316,0.2041241452319316,1.0606601717798214,0.0,0.0,0.0,0.0,-0.0805194805194806,3.2451124978365313,3.9194805194805196,1.2620072098719786,250.30345554549464,26.110071005656927,0.0,0.0,0.0,0.0,0.0,25.200966348339072,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.5041659127638,13.696800435575277,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.696800435575277,11.5041659127638,0.0,0.0,0.0,0.0,0.0,0.0,51.21,13.696800435575277,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.5041659127638,25.625,-3.7916666666666665,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4,0,3,0,0,0,0,0,0,3,0,4,0,0,0,0,0,-0.7372000000000001,7.813499999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,O=[Se](=O)=O -92,0.0,0.0,0.0,0.0,0.5501250242838496,231.036,231.036,231.035884,3,1,0.0,0.0,0.0,0.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.5773502691896258,5.385164807134504,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0909090909090908,0.0,2.0909090909090913,0.007575757575757564,0.7575757575757578,32.37278654314301,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.306400836253836,0.0,32.306400836253836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.306400836253836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.306400836253836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[Pa] -93,0.0,0.0,0.0,0.0,0.33716225981850473,89.63600000000001,87.62,89.921262164,4,0,,,,,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.4805194805194803,0.0,2.4805194805194803,0.15595807701070852,0.18227386648439295,44.75647354469592,0.0,0.0,0.0,0.0,0.0,45.48164642322629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.48164642322629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.48164642322629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.48164642322629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-0.9162000000000001,8.543999999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[SrH2] -94,0.0,0.0,0.0,0.0,0.341820923061086,54.938,54.938,54.9380451,7,1,0.0,0.0,0.0,0.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.3779644730092272,1.5583874449479593,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5194805194805194,0.0,1.5194805194805197,0.4444805194805197,4.21948051948052,17.964098032124472,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-0.0025,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[Mn] -95,0.0,0.0,0.0,0.0,0.35696994432692697,124.784,121.76,123.927290796,8,0,,,,,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.7071067811865475,4.743416490252569,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.8181818181818181,0.0,1.8181818181818181,0.040404040404040435,1.7070707070707074,24.939030625698,0.0,0.0,0.0,0.0,0.0,24.427978850585944,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.427978850585944,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.427978850585944,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.427978850585944,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-1.1839000000000002,9.938999999999998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[SbH3] -96,8.555555555555555,8.555555555555555,0.0,-1.8333333333333333,0.446886660354993,117.869,115.85300000000001,117.935331424,32,0,0.5027559431046495,-0.4498395956156681,0.5027559431046495,0.4498395956156681,1.4,1.4,1.4,,,,,,,,,0.8112781244591328,0.0,29.87430298092722,3.5773502691896257,2.156228872057053,3.2604134551751036,1.7320508075688772,0.6513377407318894,0.6513377407318894,0.2825741858350554,0.2825741858350554,0.0,0.0,0.0,0.0,-0.21051948051948055,3.2451124978365313,8.838958669723471,3.7894805194805192,273.8098387038747,39.084860904486106,10.213054789681411,0.0,0.0,0.0,0.0,6.155365629538759,0.0,4.794537184071822,0.0,0.0,0.0,0.0,17.068678152405656,0.0,32.07627012615889,6.155365629538759,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,16.368420419220172,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,57.53,6.155365629538759,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,15.007591973753234,0.0,0.0,8.555555555555555,13.944444444444445,0.0,0.0,0.0,-1.8333333333333333,0.0,0.0,0.0,5,2,3,0,0,0,0,0,0,1,2,4,0,0,0,0,0,0.21989999999999998,10.6536,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(=O)(O)O.[Fe] -97,0.0,0.0,0.0,0.0,0.3694517236379668,92.906,92.906,92.9063781,5,1,0.0,0.0,0.0,0.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.4472135954999579,2.6457513110645907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.7402597402597404,0.0,1.7402597402597404,0.09113693324219628,2.143768512189564,23.001880613197383,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.38025002531675,0.0,22.38025002531675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.38025002531675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.38025002531675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-0.0025,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[Nb] -98,0.0,0.0,0.0,0.0,0.2938422408301166,30.006,26.982,30.005013725999998,6,0,0.1865576471516852,0.1865576471516852,0.1865576471516852,0.1865576471516852,1.0,1.0,1.0,26.982,26.982,0.1865576471516852,0.1865576471516852,-0.3808,-0.3808,5.754,5.754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5324675324675323,0.0,1.5324675324675323,0.41051631295533775,4.0446626544187545,18.241990751890413,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-1.1839000000000002,9.938999999999998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[AlH3] -99,8.555555555555555,8.555555555555555,0.0,-1.8333333333333333,0.3996563818762046,104.11800000000001,100.08600000000001,103.978634968,28,0,,,,,1.4,1.4,1.4,,,,,,,,,0.8112781244591328,0.0,29.87430298092722,3.5773502691896257,1.8026754814637789,1.8026754814637789,1.7320508075688772,0.6513377407318894,0.6513377407318894,0.2825741858350554,0.2825741858350554,0.0,0.0,0.0,0.0,0.5297402597402598,3.2451124978365313,9.10680075718376,4.52974025974026,103.29973427533359,58.605008627489525,10.213054789681411,0.0,0.0,0.0,0.0,43.89360013570438,0.0,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,15.007591973753234,43.89360013570438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,54.1066549253858,0.0,0.0,0.0,0.0,0.0,0.0,0.0,57.53,6.155365629538759,0.0,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,0.0,15.007591973753234,0.0,0.0,8.555555555555555,13.944444444444445,0.0,0.0,0.0,-1.8333333333333333,0.0,0.0,0.0,5,2,3,0,0,0,0,0,0,1,2,4,0,0,0,0,0,-0.6938,19.197599999999998,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(=O)(O)O.[CaH2] -100,0.0,0.0,0.0,0.0,0.5407707280570044,222.0,222.0,210.990601,8,0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.35355339059327373,3.1024184114977142,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.1168831168831166,0.0,3.1168831168831166,0.5892757549199263,0.006453669030356115,69.44628790836995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,71.86197242560259,0.0,71.86197242560259,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,71.86197242560259,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,71.86197242560259,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[Rn] -101,0.0,0.0,0.0,0.0,0.5623023537978376,244.0,244.0,238.0495599,6,0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.4082482904638631,3.8078865529319543,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.9870129870129869,0.0,1.987012987012987,0.00017088174982912133,1.0396445659603557,29.420971218571264,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.174595057647835,0.0,29.174595057647835,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.174595057647835,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.174595057647835,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[Pu] -102,0.0,0.0,0.0,0.0,0.3934291328893054,91.224,91.224,89.90251008036,0,0,4.0,4.0,4.0,4.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.5,2.958039891549808,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.883116883116883,0.0,1.8831168831168827,0.015469824293353748,1.412528647822766,26.616735350494555,0.0,0.0,0.0,0.0,0.0,26.203413830952645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.203413830952645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.203413830952645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.203413830952645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-0.0025,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[Zr+4] -103,10.403473429495255,10.403473429495255,0.0,-1.5299976904341983,0.32832956783087947,344.057,331.961,343.99540000381995,120,0,2.0,-0.5487525051587869,2.0,0.5487525051587869,0.5714285714285714,0.7619047619047619,0.9047619047619048,,,,,,,,,2.2171767300907814,0.0,321.25398503332684,15.706742302257043,10.75660759242338,11.860792175541432,9.201285058155639,5.444573320329575,5.444573320329575,3.9093437857460933,3.9093437857460933,2.143280502527914,2.143280502527914,1.4411706207066681,1.4411706207066681,-1.6805194805194803,10500.548993709941,21.614840238778413,11.030995643286161,13.071785890741419,129.96204107898566,39.60425831565011,0.0,0.0,0.0,0.0,17.068678152405656,9.799819461700956,0.0,0.0,0.0,0.0,0.0,39.26853843547545,23.877221151807397,56.67293646805577,23.877221151807397,0.0,9.799819461700956,0.0,0.0,39.26853843547545,0.0,0.0,0.0,20.426109579362823,0.0,0.0,0.0,72.9455790489838,36.246826888692944,0.0,0.0,0.0,0.0,0.0,0.0,167.0,50.056246775457694,39.60425831565011,0.0,30.158190964230805,0.0,9.799819461700956,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.42386348366507,41.613893717981014,0.0,-6.119990761736792,0.0,0.0,-3.2510997732426308,0.0,0.6,21,0,10,0,0,0,0,0,0,10,0,11,11,0,0,0,0,-7.412500000000002,52.90800000000002,4,0,0,0,0,0,0,0,4,4,4,4,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Fe+2] -104,3.671782643613001,3.671782643613001,0.0,0.0,0.7705109668994558,262.78399999999993,243.63199999999995,262.123676288,96,0,0.04860451323510714,-0.3415208705188098,0.3415208705188098,0.04860451323510714,1.3333333333333333,2.2222222222222223,3.111111111111111,35.453000808635494,9.904893496690404,2.28960138348552,-2.305497733956272,2.3849518301987924,-2.3471077812535195,5.866092124729282,0.38422442298666887,2.6679257510162078,9.999996075001595e-07,598.0496756469427,11.405412915006313,10.700396868655064,11.51689344958279,8.34333659290053,6.694180574069418,6.694180574069418,5.434973674590167,5.434973674590167,4.343746648522252,4.343746648522252,3.628690513486413,3.628690513486413,-0.9899999999999998,19032.982307749626,12.064872694982375,4.286050253564694,1.5210875990723438,113.77808748871706,9.883888251797686,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,11.629818560158606,43.88238769708887,35.72820656790263,0.0,0.0,23.30995809326103,0.0,9.883888251797686,0.0,38.7727993035292,6.544756405912575,35.01993218362728,0.0,0.0,5.316788604006331,0.0,0.0,12.407033161179976,11.11185605370393,12.965578028838586,6.923737199690624,35.70431505324243,18.19910120538483,0.0,10.902924932081056,0.0,16.96,0.0,0.0,0.0,12.407033161179976,6.041840829147961,13.08951281182515,35.72884129255608,11.257379486545457,0.0,35.00672665687314,0.0,2.5599537037037035,0.0,0.0,5.179560421390779,6.037990362811792,0.0,7.539931972789116,3.9032664871504155,4.445963718820861,0.0,0.4666666666666667,18,1,2,1,1,2,1,1,2,2,1,3,0,0,0,0,4,3.3521200000000015,77.60470000000004,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC2=C(C=C1)N3CCNC4C3=C2CCC4.Cl -105,10.830281557067272,10.830281557067272,0.16446759259259247,-5.552558578987149,0.426940700170891,292.161,290.145,291.95172322391,102,0,0.3002962008378624,-0.7436550914296731,0.7436550914296731,0.3002962008378624,0.8421052631578947,1.2105263157894737,1.4210526315789473,32.239784315859055,10.223986077637493,2.337577710396444,-2.0737974156632593,2.3617109820987565,-2.08246727232684,7.856430247231339,-0.40701388464404015,2.250110405940763,3.925161130524026,658.9016512693116,14.955665446700475,8.578824229517757,9.395320810445483,8.552436578254685,4.125090191871453,5.533338482335317,3.038599158819604,4.355095739747329,1.8886935201897561,2.8069699664203265,1.2169132554745932,1.99611751651713,-2.6700000000000004,7875.386420792671,14.39123698714023,4.540804638719549,2.775119339049963,103.01896629703697,4.552749873690364,10.118126859033554,0.0,4.895483475517775,5.687386274683562,11.374772549367124,30.342954806296717,8.417796984328938,0.0,0.0,0.0,0.0,0.0,26.902667283376232,27.74048000447231,27.180285683084243,0.0,0.0,0.0,4.895483475517775,0.0,42.475688943219936,0.0,0.0,0.0,17.062158824050687,0.0,0.0,27.74048000447231,10.118126859033554,30.342954806296717,0.0,17.028217612440997,0.0,0.0,0.0,186.62,46.845702305055035,43.313501664316014,0.0,12.13273413692322,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.49084467120181,0.0,25.834925359032503,31.594520030234317,-4.113333333333332,0.0,0.32893518518518516,0.0,0.0,-5.552558578987149,0.0,19,0,12,0,0,0,1,0,1,9,0,13,4,0,0,0,1,0.3153000000000002,54.36839999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-] -106,10.130925925925926,10.130925925925926,0.06870370370370393,-0.5747222222222219,0.36917893392306744,152.10899999999998,148.07699999999997,152.022191988,56,0,0.27121191180039467,-0.2583085049378648,0.27121191180039467,0.2583085049378648,1.4545454545454546,2.1818181818181817,2.727272727272727,16.628245444259925,10.275342746035664,2.0390615330778132,-1.886225210891763,2.1806096825215633,-1.8501338407610237,5.456819049714338,-0.38438529446557,2.0455827449643653,3.0995997413346403,297.6337992264624,8.267584713501616,5.428573139150009,5.428573139150009,5.236382105218448,2.816303358051043,2.816303358051043,1.8682489811908471,1.8682489811908471,1.145965255516822,1.145965255516822,0.6633746445545851,0.6633746445545851,-1.7799999999999998,333.42998742919156,7.328459869848157,2.8694839561664094,1.5727271864076868,61.779110826227246,0.0,5.687386274683562,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,4.907065243988282,6.06636706846161,11.243248996320265,12.13273413692322,4.923311048817671,4.923311048817671,11.374772549367124,0.0,0.0,5.176881927858655,0.0,0.0,39.286851786600295,0.0,0.0,0.0,11.374772549367124,0.0,0.0,4.923311048817671,0.0,15.021383512753854,0.0,29.442350201705096,0.0,0.0,0.0,72.57,4.923311048817671,15.021383512753854,0.0,11.374772549367124,0.0,6.06636706846161,18.19910120538483,0.0,0.0,5.176881927858655,0.0,0.0,0.0,19.46490740740741,12.690092592592592,-0.05435185185185132,0.0,5.2326851851851846,0.0,0.0,0.0,0.0,11,0,5,0,0,0,1,0,1,4,0,5,2,0,0,0,1,1.9927,38.55140000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC(=C1)[N+](=O)[O-])N=O -107,10.588576329457913,10.588576329457913,0.21819019274376417,-4.892015673553373,0.0894710558731649,389.4040000000001,370.2520000000001,389.0450378079999,140,0,0.46606323371280617,-0.3935676736276894,0.46606323371280617,0.3935676736276894,1.3333333333333333,1.9583333333333333,2.4583333333333335,32.25185902024747,10.004654941550529,2.438764957455713,-2.3913178634133647,2.3017827240799558,-2.572751630004367,8.139266614123443,-0.20499690031476048,2.5150406395470704,2.924350303928426,551.0076359867144,18.491199352633217,12.24275713916991,13.875750301025363,11.084735977232974,6.593974349495581,8.838775532420586,4.809594030832083,6.985694312827061,2.989752655731833,4.388219117078519,1.7566117635406941,3.102093551386888,-0.7700000000000004,102372.21419212395,21.273047783039175,9.073582001586805,6.2683853547674175,141.7016081028779,30.269499928003576,34.89558090915377,0.0,0.0,0.0,10.399000581649606,4.552749873690364,4.283811062586292,8.417796984328938,6.578935683598497,22.993617782975534,0.0,6.4208216229260096,12.71084835226122,47.52385784860916,27.204602517632203,0.0,0.0,5.15571272675054,42.3766519332366,6.606881964512918,12.654955790432378,0.0,0.0,0.0,0.0,0.0,11.761884949391115,86.10961309363783,19.419674598035947,0.0,6.4208216229260096,17.81066851718292,0.0,0.0,0.0,186.33999999999997,52.96171285647311,28.84390656369176,0.0,11.464538609517492,11.761884949391115,6.076020106833881,0.0,0.0,0.0,16.01845947293533,14.396140222331118,38.78516756086427,0.5702777777777774,0.0,50.83623753977537,-1.262673847316705,0.0,0.0,-6.294951210422441,2.674624519541773,-4.892015673553373,0.7272727272727273,24,6,11,0,1,1,0,0,0,11,6,13,7,0,1,1,1,-2.4105999999999987,82.24760000000002,0,5,5,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O -108,11.818277588813302,11.818277588813302,0.16739512471655393,-1.8294654404971868,0.507843503084595,298.247,284.135,298.06886740799996,114,0,0.3400313232292535,-0.4792421912385906,0.4792421912385906,0.3400313232292535,1.0,1.619047619047619,2.1904761904761907,16.723345920411628,9.988286178486895,2.481185544482001,-2.374308718399086,2.2277869868113096,-2.601733409916121,5.88951314157246,-0.2781920347583965,2.478611571890237,2.1134005934592244,516.1623619716763,15.568549621822843,10.695350235751546,10.695350235751546,9.913591357920934,6.100374754324911,6.100374754324911,4.5064230364070506,4.5064230364070506,3.045667061341679,3.045667061341679,1.8971438056218515,1.8971438056218515,-2.0,47004.38984932645,15.39,6.185493460166469,3.1911357340720223,118.70723643462937,29.89983548696292,18.31189916324491,6.103966387748303,6.290026729335213,0.0,11.938610575903699,0.0,9.589074368143644,0.0,0.0,18.19910120538483,12.13273413692322,0.0,5.563451491696996,39.488909855106556,11.938610575903699,0.0,0.0,0.0,30.70589228032842,0.0,35.89528683400505,0.0,0.0,0.0,0.0,0.0,0.0,63.07061243559493,14.268263091671919,0.0,10.357988675768818,30.33183534230805,0.0,0.0,0.0,133.52,42.644502856232116,24.90865655266576,0.0,5.563451491696996,0.0,0.0,12.13273413692322,18.19910120538483,0.0,0.0,14.580253302440804,9.675541619425548,0.0,22.71837320848143,37.63714240945843,0.16739512471655393,-2.4013067943226667,7.776889243696152,-8.90736814478878,0.0,0.0,0.38461538461538464,21,4,8,0,1,1,1,0,1,7,4,8,3,0,1,1,2,-1.2643999999999997,66.17470000000003,1,3,3,0,0,0,0,0,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O -109,10.25035832388511,10.25035832388511,0.5162037037037037,-1.1479180839002263,0.4266348477287173,188.271,168.11099999999996,188.15247788,78,0,0.07799404974956699,-0.5484527399267312,0.5484527399267312,0.07799404974956699,1.3846153846153846,1.9230769230769231,2.3076923076923075,16.36754775443496,10.113914807721391,2.071842460704952,-2.2356499478918974,2.0171470183219933,-2.4157742571544767,5.7010579032523925,-0.8701304442096074,1.951692530466609,3.4149402282738768,163.48786182938272,10.483127663125444,8.746837839553127,8.746837839553127,5.827185821959349,4.5963736013725836,4.5963736013725836,4.43524146410469,4.43524146410469,1.8968120856089812,1.8968120856089812,1.0682469482091341,1.0682469482091341,-0.6100000000000001,396.19358368472166,12.390000000000002,5.191317362185094,7.741185250219492,79.92423964905362,20.117762913769337,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.26246486877803,6.041840829147961,33.657077641895995,14.384095436607153,5.969305287951849,0.0,0.0,5.733667477162185,25.30430569792599,27.687772353944144,0.0,0.0,0.0,10.84019487200289,0.0,0.0,0.0,44.181949328738575,4.794537184071822,0.0,19.26246486877803,0.0,0.0,0.0,0.0,66.14999999999999,12.011146117099809,9.901064578912528,0.0,0.0,6.4208216229260096,23.869430509459217,0.0,0.0,0.0,21.143015948031568,5.733667477162185,0.9033328609221467,0.0,10.25035832388511,10.25035832388511,5.299168556311414,-1.1479180839002263,-0.7986404006046868,2.3725,1.0414361300075585,6.329404289493574,0.8888888888888888,13,2,4,0,0,0,0,0,0,3,1,4,6,0,0,0,0,-1.0598999999999974,49.73280000000002,1,0,0,0,0,0,0,0,1,1,1,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,C[N+](C)(C)CCCCC(C(=O)[O-])N -110,10.36146943499622,10.36146943499622,0.5787037037037037,-0.8979180839002263,0.4656198090530275,189.279,168.11099999999996,189.15975433209,78,0,0.3199673264365609,-0.48008644750083557,0.48008644750083557,0.3199673264365609,1.3846153846153846,1.9230769230769231,2.3076923076923075,16.36754775443496,10.113914807721391,2.114810832862926,-2.2326821675574093,2.0219318306219765,-2.3543019697175396,5.724215974732132,-0.870130224552991,1.951692530466609,3.4149402282738768,163.48786182938272,10.483127663125444,8.785803144589222,8.785803144589222,5.827185821959349,4.615856253890631,4.615856253890631,4.454443538364707,4.454443538364707,1.9112600626991916,1.9112600626991916,1.0738711055470456,1.0738711055470456,-0.6100000000000001,396.19358368472166,12.390000000000002,5.191317362185094,7.741185250219492,79.92423964905362,15.323225729697516,6.041840829147961,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,0.0,19.26246486877803,0.0,27.687772353944144,14.384095436607153,5.969305287951849,0.0,0.0,5.733667477162185,25.30430569792599,27.687772353944144,0.0,0.0,0.0,5.733667477162185,0.0,0.0,0.0,49.28847672357928,4.794537184071822,0.0,19.26246486877803,0.0,0.0,0.0,0.0,63.31999999999999,12.011146117099809,4.794537184071822,0.0,0.0,6.4208216229260096,23.869430509459217,0.0,0.0,0.0,21.143015948031568,10.84019487200289,0.9189578609221467,0.0,10.36146943499622,8.512288123582767,5.361668556311414,-0.8979180839002263,-0.6875292894935756,2.502777777777778,1.061844293272865,6.366441326530612,0.8888888888888888,13,3,4,0,0,0,0,0,0,2,2,4,6,0,0,0,0,0.27480000000000065,52.361600000000024,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,C[N+](C)(C)CCCCC(C(=O)O)N -111,8.743055555555555,8.743055555555555,0.0,-4.666666666666666,0.3359634175171306,170.95499999999998,165.915,170.92886614,48,0,0.3943465294963554,-0.34392573610777344,0.3943465294963554,0.34392573610777344,1.1428571428571428,1.1428571428571428,1.1428571428571428,,,,,,,,,0.7219280948873623,-7.999999835000002e-08,94.8582023226588,4.5,3.179832234171326,5.100513398217103,2.0,0.6984817050034442,2.095445115010332,0.44783343683672183,1.3435003105101653,0.0,0.0,0.0,0.0,0.3494805194805194,3.6096404744368114,15.662397908510838,4.50697371863783,983.4833911104224,51.73755318789498,6.150546350318038,0.0,0.0,0.0,0.0,10.399000581649606,9.105499747380728,0.0,8.417796984328938,0.0,0.0,0.0,17.068678152405656,0.0,34.59197488411532,10.399000581649606,0.0,6.150546350318038,0.0,0.0,0.0,0.0,0.0,0.0,6.150546350318038,0.0,0.0,0.0,17.523296731709664,27.467678734055262,0.0,0.0,0.0,0.0,0.0,0.0,109.60000000000001,10.399000581649606,0.0,0.0,23.219224502723694,0.0,0.0,0.0,0.0,0.0,0.0,17.523296731709664,31.583333333333332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-4.666666666666666,0.0,7,5,5,0,0,0,0,0,0,3,3,7,0,0,0,0,0,-0.4932999999999997,19.1995,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,N.OS(=O)(=O)O.[Fe] -112,13.521712120518036,13.521712120518036,0.00457815678060669,-1.8242030685731085,0.19878935442153423,586.5460000000004,556.3060000000004,586.1686410199999,224,0,0.34261955215568685,-0.507943893610983,0.507943893610983,0.34261955215568685,1.0714285714285714,1.8571428571428572,2.5714285714285716,16.780026120129616,9.805422403408954,2.503009661480868,-2.441009999700886,2.400958037634277,-2.611480439359271,6.004152249899949,-0.33819058354887105,2.9588150342625443,1.4580996543884506,1387.5785938619103,30.128663075208397,22.107051038026995,22.107051038026995,20.120631255977734,13.120029694391967,13.120029694391967,10.072281953172507,10.072281953172507,7.476854948459003,7.476854948459003,5.356608570110653,5.356608570110653,-4.14,2026417304.4879568,29.355725861624613,11.995742868136487,5.518898831519299,238.95198660614514,54.32347913804447,41.12388615479362,6.103966387748303,12.580053458670426,0.0,11.938610575903699,0.0,9.589074368143644,0.0,6.578935683598497,18.208754243757102,30.183374320007832,23.46563065248139,25.048948907515893,63.91255350618811,11.938610575903699,0.0,0.0,11.835812092322787,43.416740632589644,13.213763929025836,66.4517946713891,0.0,28.375438483245706,0.0,0.0,17.248535499851716,0.0,92.78745788363743,28.478851953072066,11.835812092322787,16.778810298694825,60.88834317969209,0.0,11.126902983393991,0.0,201.67,72.77228092122255,40.22823873718787,0.0,35.15071466063611,11.993926152995277,6.06636706846161,42.66993589756272,0.0,0.0,6.578935683598497,23.684314769000245,27.93191974345737,0.0,25.708195470129823,61.871645994667105,0.11914125724471769,-3.87597248645654,7.7690836874561535,-6.1264660313426855,3.2691190315107206,0.0,0.3793103448275862,42,6,13,0,3,3,2,0,2,13,6,13,7,0,2,2,5,1.056899999999999,140.63029999999998,0,3,3,0,0,0,0,3,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,2,5,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O -113,11.385884616192156,11.385884616192156,0.12157407407407406,-0.326144809775762,0.5638987538066031,282.3,264.156,282.132805056,110,0,0.24028591336474825,-0.2942073939034922,0.2942073939034922,0.24028591336474825,0.7,0.95,1.2,16.177543672793355,10.063334666154887,2.338074639927394,-2.398432045955722,2.1309559615116096,-2.6140171090510536,5.995882008551511,-0.14119056845340583,2.3424977032502894,2.017476568178085,390.3736754025092,14.861442840636295,11.510548015980811,11.510548015980811,9.363081100704111,6.5000528585750805,6.5000528585750805,5.233878054874852,5.233878054874852,3.7945423204552506,3.7945423204552506,2.504913595787756,2.504913595787756,-1.8,23823.201642055443,14.60581597222222,5.676233589859665,3.1999999999999993,116.0074320869317,0.0,0.0,0.0,23.628718917406022,0.0,0.0,39.6115454060009,0.0,0.0,0.0,0.0,13.847474399381248,12.083681658295921,26.1790256236503,19.178148736287287,23.628718917406022,0.0,20.433396669713616,0.0,25.93115605767717,26.1790256236503,0.0,0.0,0.0,10.633577208012662,0.0,0.0,0.0,71.6912456610532,19.178148736287287,0.0,13.847474399381248,0.0,0.0,0.0,0.0,98.82,0.0,19.178148736287287,0.0,61.89142619935223,0.0,0.0,0.0,9.799819461700956,13.847474399381248,10.633577208012662,0.0,0.0,0.0,49.04913370286386,4.490672293608801,0.0,-1.3045792391030473,-0.24314814814814878,0.0,4.3412547241118675,0.0,0.6666666666666666,20,2,8,0,2,2,0,0,0,6,2,8,3,0,2,2,2,-2.3197999999999954,68.36940000000003,0,0,0,0,0,0,0,0,0,0,4,4,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C(C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2 -114,0.0,0.0,0.0,0.0,0.3894716068027138,127.6,127.6,129.90403008036,2,2,4.0,4.0,4.0,4.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.4082482904638631,2.7386127875258306,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.7896103896103894,0.0,1.7896103896103892,0.05605775803144235,1.855399863294601,24.21910350452877,0.0,0.0,0.0,0.0,0.0,23.666658589183196,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.666658589183196,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.666658589183196,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.666658589183196,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-0.3808,5.754,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[Te+4] -115,10.882237496850593,10.882237496850593,0.13497042181069974,-0.5988166099773242,0.6599334827316378,207.18900000000002,198.11699999999996,207.064391148,78,0,0.41318996340599085,-0.5078833695304853,0.5078833695304853,0.41318996340599085,1.6,2.4,3.1333333333333333,16.538182917812243,10.285691261621253,2.058551904814163,-1.9644255601521539,2.1872201450778412,-2.1128435379173105,5.859848420290155,0.18646080810717064,2.585050385121447,2.344386131542975,506.27192030029903,10.836498814253964,7.942974579496521,7.942974579496521,7.185871848001627,4.225350845890249,4.225350845890249,2.9034438231075224,2.9034438231075224,1.8713215537936743,1.8713215537936743,1.2045130706135119,1.2045130706135119,-2.2399999999999998,3518.2535741502893,9.320269064359115,3.487048468258781,1.8272824217496038,84.89092354734092,14.827368869587962,5.749511833283905,0.0,5.948339280986494,0.0,6.093240070938415,5.316788604006331,9.77851570501903,0.0,0.0,0.0,12.13273413692322,6.06636706846161,18.143198976510057,14.637927532712576,23.07498078715743,0.0,9.967957041894417,0.0,0.0,12.426586145283864,18.19910120538483,0.0,5.749511833283905,5.316788604006331,10.742876465058316,5.749511833283905,0.0,28.27752204895107,4.736862953800049,0.0,0.0,18.19910120538483,0.0,11.033401435232523,0.0,87.24,6.093240070938415,9.901064578912528,0.0,11.6978511142704,11.033401435232523,0.0,19.242531678200752,6.06636706846161,0.0,20.021608599700794,0.0,4.414434366339128,0.0,17.763950459813554,11.598773148148148,1.292227891156463,0.41501671810699636,4.680072987528344,-0.5988166099773242,0.0,1.267674372218023,0.1111111111111111,15,3,6,0,0,0,1,1,2,4,3,6,1,0,0,0,2,1.4467999999999996,53.786200000000015,0,0,0,0,0,2,1,1,0,0,1,1,0,0,0,1,2,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC(=O)NC1=NC2=C(N1)C=C(C=C2)O -116,12.413554487381372,12.413554487381372,0.09136196145124731,-1.584378700554296,0.3012481729917412,440.5330000000002,404.2450000000002,440.24101811199984,176,0,0.33446672808669964,-0.45944801196508767,0.45944801196508767,0.33446672808669964,1.1290322580645162,1.7741935483870968,2.3870967741935485,16.607512106463147,9.57024742428263,2.8292241539847427,-2.5199459701288216,2.728118784677847,-2.6269696437833767,5.73785373288814,-0.22290776253781194,3.3577237340069286,1.656733656977075,805.3981843879975,22.938793109825916,18.908042127154577,18.908042127154577,14.120533691877203,11.513404768109023,11.513404768109023,12.028749003756024,12.028749003756024,9.950683038579138,9.950683038579138,8.654417895294937,8.654417895294937,-0.7700000000000002,7016793.099969777,22.04357248132169,6.015212435897593,2.440875992163745,182.09860309694633,35.006362881803625,17.808983586480295,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,13.847474399381248,52.372404136937305,22.665793031116348,29.514000785212282,39.80090006587544,5.969305287951849,0.0,0.0,28.58369907727774,107.62495686184972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,78.82492663384795,14.268263091671919,28.58369907727774,60.301972490157155,0.0,0.0,0.0,0.0,139.98000000000002,63.75014991526416,30.327174158275348,0.0,30.967482067510016,12.841643245852019,0.0,6.923737199690624,13.847474399381248,13.847474399381248,0.0,9.473725907600098,11.656983802391226,0.0,12.413554487381372,56.61964219212326,-5.8688109541656175,-2.2824651596749828,0.0,-2.4284377526900984,8.472866717968179,0.0,0.9565217391304348,31,5,8,4,1,5,0,0,0,8,5,8,2,4,1,5,5,0.11640000000000006,107.57800000000006,0,5,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C5C(C4(C)C)O5)O)O)CC2(C)O)O -117,11.05337666295599,11.05337666295599,0.09858289100546824,-0.5183666044853823,0.1312481035958864,428.4780000000003,396.2220000000002,428.2046326039999,170,0,0.3297223428690478,-0.46009096054581294,0.46009096054581294,0.3297223428690478,0.6333333333333333,0.9333333333333333,1.1666666666666667,16.572873311792723,9.877025505875467,2.2963181792974825,-2.3172820299354893,2.237417333685909,-2.377281494637735,5.812963020918039,-0.1413387257118765,2.7649148997321413,4.515298451648146,482.60209166559576,22.667079650113276,17.598673577168764,17.598673577168764,14.424181237471341,9.534911701480578,9.534911701480578,6.12617531834744,6.12617531834744,3.8907204864283447,3.8907204864283447,2.077541707522247,2.077541707522247,-2.49,2322528.515774999,27.509999999999998,17.375361084384707,13.647346726628188,177.13512189638158,28.421177722800294,19.820645893538753,0.0,0.0,0.0,17.90791586385555,0.0,14.383611552215466,0.0,0.0,26.66054425048612,6.4208216229260096,23.64305078989842,39.641291787077506,42.80478927501576,17.90791586385555,0.0,0.0,5.41499046939678,13.344558822616634,59.46193768061625,37.96486737129713,0.0,0.0,0.0,0.0,0.0,0.0,77.36985354447181,42.80478927501576,5.41499046939678,13.344558822616634,37.96486737129713,0.0,0.0,0.0,106.59,23.322906333252327,14.383611552215466,0.0,59.46193768061625,6.4208216229260096,18.228060320501644,0.0,0.0,6.923737199690624,19.73680705079549,28.421177722800294,31.547186076082284,0.0,33.16012998886797,0.0,-0.492720852229781,-1.5550998134561456,0.0,3.904229214165371,13.686275386570298,0.0,0.5714285714285714,30,0,9,0,0,0,0,0,0,9,0,9,19,0,0,0,0,1.6202,108.64900000000007,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)C=C -118,12.279461374030276,12.279461374030276,0.026693286871858124,-2.328054234409304,0.20755623504497478,424.4020000000001,400.2100000000002,424.13694696799985,164,0,0.35004180836991977,-0.46156042221425253,0.46156042221425253,0.35004180836991977,1.1666666666666667,1.9,2.6,16.706172142125,9.896298002393875,2.4535197213267845,-2.392894794308877,2.275651675836837,-2.5961739333872256,6.093123817082772,-0.27722268048745885,2.7486146454960374,1.7036208395391912,806.5318537515025,21.888540578131753,15.956589515651185,15.956589515651185,14.273911358222879,9.433005162282766,9.433005162282766,7.129584880076942,7.129584880076942,5.056373244819406,5.056373244819406,3.214948934627179,3.214948934627179,-2.34,4471237.410579896,22.347563116989175,9.208862456717455,4.384058074535454,171.47417603139493,39.74322583560367,36.77225934879003,5.783244946364939,11.8910775403189,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,0.0,24.27512131221871,18.5632087982215,11.984273114623004,6.606881964512918,49.33230020374731,11.75255023431679,0.0,0.0,0.0,55.75546830167704,6.606881964512918,41.9809599792112,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,80.19901226434536,25.66968224025666,0.0,18.405094737549014,36.417508487514205,0.0,0.0,0.0,162.98000000000002,54.666375290141815,35.12171134234717,0.0,18.777215420722833,11.984273114623004,6.076020106833881,12.142387175295491,18.19910120538483,0.0,0.0,14.210588861400147,15.99537811266482,0.0,24.19489293854838,49.4111389138074,-1.995972554515124,-1.63974158932898,6.27330051214318,-4.197383699081952,-0.9582793009043844,0.0,0.5,30,5,10,1,1,2,1,0,1,10,5,10,6,0,1,1,3,-1.4412999999999994,98.96400000000006,0,5,4,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O -119,14.024077272718596,14.024077272718596,0.04316658519851191,-1.4761995966762371,0.413737073345314,584.7100000000003,540.3580000000003,584.3097663679998,230,0,0.3403622853205537,-0.45373126596466884,0.45373126596466884,0.3403622853205537,1.0714285714285714,1.8333333333333333,2.5,16.559506196698045,9.435441172828819,2.8863174394071303,-2.7028354360240847,2.7891778629191673,-2.8277756547443684,6.004251784017351,-0.3374901340203354,3.3907504736870107,1.3793649681274613,1292.72012142023,29.819261998449893,25.1690812278644,25.1690812278644,20.06606521886847,15.440224292484338,15.440224292484338,13.683121632361198,13.683121632361198,12.63632178487077,12.63632178487077,11.604974218925845,11.604974218925845,-2.08,3169127825.2491307,28.67691552647234,9.458688817443493,3.2087182656929745,246.56029964895188,34.47729520888794,16.803152432951066,0.0,5.907179729351506,0.0,5.969305287951849,9.694446914922299,4.794537184071822,0.0,0.0,19.056471336613843,44.36077703453984,76.34716333555211,29.562736929625466,38.74958097302525,17.563871291986917,0.0,4.899909730850478,29.08661465404235,87.10847493935522,39.73569403966408,29.828919765543436,0.0,0.0,5.316788604006331,5.687386274683562,0.0,0.0,102.56524739883693,23.741988999272017,29.08661465404235,56.309571189780115,24.26546827384644,0.0,0.0,0.0,126.79000000000002,34.29141457804799,19.802129157825053,0.0,47.828577518641644,56.44445869283575,0.0,6.923737199690624,45.59486089767904,0.0,17.140435534547432,18.947451815200196,25.053081759120808,0.0,28.315163800778876,28.439017336064264,-3.5714677650051803,-1.539089953304107,6.890783963506102,1.9055113363991976,4.786020790559742,5.0543120652136295,0.75,42,3,10,5,1,6,1,0,1,9,3,10,7,5,1,6,7,2.2216000000000005,151.69579999999985,0,2,0,0,0,0,0,0,0,0,2,2,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,2,0,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C -120,12.787150967302033,12.787150967302033,0.0,-0.7240968023011678,0.19842996466464885,476.03900000000027,441.7670000000003,475.19076986799985,176,0,0.3327133309175749,-0.42745206110078876,0.42745206110078876,0.3327133309175749,1.1612903225806452,1.7741935483870968,2.3548387096774195,35.4530017841406,9.960945762251983,2.6389256107636045,-2.4147657372637155,2.5145393548811996,-2.648214362242082,8.013159455757263,-0.17941487033005363,2.804216201770976,3.4133275456103155e-06,716.2939882357342,22.10408352775558,18.958527364811257,20.59152052666671,14.020692500598818,10.634212916613961,11.513865727868858,9.682488477414445,11.453373616787003,5.670987395586182,7.228151350835746,3.924089260441458,5.539941880163475,-1.4799999999999998,2602480.888215572,25.777828912223082,9.980837118106358,5.662011088709677,194.42344971850068,19.273545369301054,11.4157136421167,6.041840829147961,6.792942306099827,5.907179729351506,11.938610575903699,14.581479100779312,4.794537184071822,0.0,24.16891811057109,12.841643245852019,47.46032924430513,17.83653526504271,11.753525831918664,23.85733745981556,48.35324377834818,0.0,9.799819461700956,10.407395202032449,82.50654941463937,19.882455117924977,0.0,0.0,0.0,0.0,0.0,0.0,24.16891811057109,76.07117717188524,23.85733745981556,5.41499046939678,60.30197249015714,4.992404732635669,0.0,0.0,0.0,88.51000000000002,40.97724746291379,14.383611552215466,0.0,23.68808570350022,0.0,25.93115605767717,12.841643245852019,37.43300627931346,20.186009761903133,9.892314463486148,9.473725907600098,9.708786237228889,1.5648606124548583,45.6501413958189,-0.1755523011673803,-0.6745827168293677,-1.1583663059880247,-1.1879427210762894,6.589010046655133,10.516979086236619,0.0,0.8095238095238095,31,0,8,0,3,3,0,0,0,7,0,10,5,0,3,3,3,2.8334000000000006,122.16700000000007,0,0,0,0,0,0,0,0,0,0,3,3,0,0,1,3,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,2,2,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C.Cl -121,10.893287768428461,10.893287768428461,0.0012318909045105908,-1.7618816662467458,0.46042208328147166,286.236,272.12399999999997,286.068867408,110,0,0.3353353953285633,-0.5079622347863552,0.5079622347863552,0.3353353953285633,1.05,1.65,2.2,16.7081442416872,9.988467088934122,2.4756865099349006,-2.3790881339836876,2.249863269120053,-2.6069903397658396,5.730127769909962,-0.27068295850685786,2.4110769671887557,2.1328169032358666,472.8505958038237,14.861442840636295,10.156965271598015,10.156965271598015,9.396754605515326,5.780541009365918,5.780541009365918,4.346841304200023,4.346841304200023,2.9019412166684884,2.9019412166684884,1.808198800592475,1.808198800592475,-1.87,26840.10879874523,14.537261073640092,5.63231107944439,2.8286310237296206,112.97500597238499,35.006362881803625,29.810922829812718,6.103966387748303,6.290026729335213,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,0.0,24.26546827384644,0.0,0.0,39.800900065875446,5.969305287951849,0.0,0.0,0.0,30.70589228032842,0.0,24.26546827384644,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,62.20783454248379,9.53140013787187,0.0,0.0,24.26546827384644,0.0,0.0,0.0,136.68,36.67519756828027,20.11411936859394,0.0,11.49902366656781,0.0,0.0,24.26546827384644,0.0,0.0,0.0,19.68678069728151,10.136639503023432,0.0,10.893287768428461,46.79563169596224,0.0,-1.2882730221718304,5.395034643487024,-8.265653922062652,0.0,0.0,0.4166666666666667,20,5,8,0,1,1,1,0,1,7,5,8,3,0,1,1,2,-1.3368000000000004,63.05200000000003,1,3,3,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O -122,8.674660808767952,8.674660808767952,0.6881972789115649,0.6881972789115649,0.1826337009849736,243.26899999999998,234.19699999999997,243.079647288,88,0,0.04539240686975166,-0.061032586368851165,0.061032586368851165,0.04539240686975166,0.7368421052631579,1.368421052631579,2.1052631578947367,15.13001230557845,9.935757992066096,2.088687619581913,-2.111047773540585,2.3791880121128184,-1.8287547153559158,6.24394983240401,1.5215523500540813,2.4638823428309555,2.377421348029985,949.8293297254577,12.819626477379407,10.037793209206509,10.037793209206509,9.381341395361318,6.099674541175149,6.099674541175149,4.630167091588429,4.630167091588429,3.658108854576621,3.658108854576621,2.8552949134050087,2.8552949134050087,-2.7699999999999996,46434.32663299219,10.180280819345098,3.609541777559247,1.3030660090962107,108.58914361361296,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.71155374178389,37.84847428557402,10.599097921936025,0.0,0.0,38.00473156147233,0.0,0.0,5.114250125629398,0.0,0.0,65.0401442621922,0.0,0.0,0.0,5.687386274683562,0.0,0.0,0.0,0.0,0.0,0.0,59.71155374178389,0.0,42.76018593282649,0.0,48.760000000000005,0.0,0.0,0.0,0.0,5.687386274683562,5.386224214464796,26.93112107232398,0.0,18.19910120538483,46.42416418365153,5.531128998785252,0.0,0.0,2.9132172776518015,10.840325491307635,9.362858087679516,0.0,18.550265810027717,0.0,0.0,0.0,0.0,19,0,3,0,0,0,4,0,4,1,0,3,1,0,0,0,4,5.525800000000003,78.95200000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)N=[N+]=[N-] -123,4.222630385487529,4.222630385487529,0.2920700008398418,0.2920700008398418,0.5146824476562644,254.33700000000002,236.19299999999996,254.15314657599998,98,0,0.1762383933263109,-0.25965411426435525,0.25965411426435525,0.1762383933263109,1.3157894736842106,2.1052631578947367,2.8947368421052633,15.338720107174744,10.126448451406652,2.0045085146768904,-2.0357123495676293,2.1841744472804177,-1.9880885861945727,5.90454934416059,0.9904513402647933,2.379358702918319,2.1403536409111266,607.0766132094601,13.664925939000156,11.460442940016883,11.460442940016883,9.16470379794645,6.312328849229824,6.312328849229824,4.773534479612252,4.773534479612252,2.6468156217892833,2.6468156217892833,1.8952900339812304,1.8952900339812304,-2.2299999999999995,21285.74295630728,13.207529629680065,6.08883661417288,3.612599771007556,112.80112963982506,0.0,0.0,5.817862777835028,0.0,0.0,0.0,5.425791397110385,0.0,10.200089334040761,5.098681808301038,42.83833011044021,13.847474399381248,22.904955054626303,6.196843571613076,0.0,22.804911786299936,0.0,10.197363616602075,11.019313571901115,20.771211599071872,5.425791397110385,42.11143648236266,0.0,0.0,5.425791397110385,5.817862777835028,0.0,0.0,16.41196419613739,0.0,5.917906046161393,20.771211599071872,47.21284400810239,0.0,10.772448428929591,0.0,50.17,0.0,0.0,0.0,0.0,11.735768823996422,10.772448428929591,5.573104530069267,6.196843571613076,30.480068853381756,47.571794245357935,0.0,0.0,0.0,0.0,14.324412740404805,4.2397623958266095,0.97146814898799,7.963066297379068,5.75639455782313,6.244895859578399,0.0,0.26666666666666666,19,1,4,0,0,0,1,1,2,4,1,4,4,0,0,0,2,3.629800000000002,80.24770000000005,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C=C(C)C)C=NNC1=NN=CC2=CC=CC=C21 -124,12.249769463340893,12.249769463340893,0.15553476946334066,-0.15553476946334066,0.7287749109132121,261.70799999999997,249.61199999999997,261.055656304,92,0,0.26122161328511834,-0.26855578314276474,0.26855578314276474,0.26122161328511834,0.8888888888888888,1.3888888888888888,1.8888888888888888,35.49569124809658,9.934382839998442,2.3894048608839737,-2.1437264041185444,2.351928426409397,-2.3090858229515163,6.332666490758535,-0.12021607131195144,2.644100637582272,1.9870134772263444,531.6616530679146,12.698306133819763,9.779502850941606,10.535431796960061,8.681540550352056,6.0465249064508795,6.424489379460107,4.586345667798184,5.02278144827017,3.4751530833150324,3.7271293986545175,2.5641703737910366,2.690158531460779,-1.6099999999999994,20370.151311933823,11.478700770952367,4.247918180738487,1.6628381749066,110.0358187925997,0.0,0.0,0.0,0.0,11.814359458703011,0.0,9.589074368143644,4.899909730850478,0.0,0.0,11.600939890232516,49.948754765550476,16.168842373879862,5.687386274683562,9.589074368143644,29.102685623619088,0.0,0.0,0.0,25.683286491704038,4.899909730850478,40.4343106477263,0.0,0.0,4.899909730850478,5.687386274683562,0.0,11.600939890232516,11.814359458703011,9.589074368143644,0.0,25.683286491704038,35.411677333984976,5.022633313741326,0.0,0.0,37.38,0.0,9.589074368143644,0.0,11.814359458703011,21.856228648563423,25.683286491704038,4.899909730850478,24.26546827384644,0.0,0.0,11.600939890232516,0.0,5.814245121917079,25.76969324766944,0.5931179663223316,2.0196296296296303,-0.3110695389266813,6.788376480221718,3.4371182042775956,0.0,0.0,0.2857142857142857,18,0,3,1,1,2,1,0,1,2,0,4,1,0,0,0,3,3.083800000000002,69.43900000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Cl -125,5.273919753086419,5.273919753086419,0.399691358024691,0.399691358024691,0.40691211085233003,197.70999999999998,177.54999999999998,197.12948993999998,76,0,0.09443704728685037,-0.3718344373926424,0.3718344373926424,0.09443704728685037,1.4166666666666667,1.75,1.75,35.49566319593432,10.57743392193037,2.1917013909282623,-1.7157088406764842,2.0818537669340746,-2.1149543971693903,6.1791578864728045,0.42493110296424197,2.888770006375806,0.0,69.6718280780488,9.819990956308912,7.846690695788158,8.602619641806612,5.760278777324327,3.9246317987582056,4.459154282583055,2.186995420413197,2.4956021203373817,0.7411386176817165,1.0853446655874515,0.157128462381452,0.3353026236564016,0.12999999999999995,606.6417013389193,14.643073382649447,13.701638340677258,22.47139591078562,79.58118990176045,21.52098651213075,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,0.0,14.09534396535438,13.08951281182515,18.590851797231558,4.736862953800049,11.600939890232516,0.0,5.316788604006331,11.46733495432437,6.103966387748303,39.67174218666278,0.0,0.0,0.0,16.784123558330702,0.0,0.0,11.600939890232516,45.775708574411084,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,76.6,0.0,0.0,0.0,0.0,25.073482644543795,6.606881964512918,0.0,0.0,14.09534396535438,5.316788604006331,27.805137798356938,4.725694444444445,5.273919753086419,0.0,2.75,9.805555555555555,0.6666666666666667,0.0,0.399691358024691,2.072916666666667,3.75,1.0,12,5,4,0,1,1,0,0,0,4,3,5,2,0,1,1,1,-0.6365999999999981,53.55250000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CNC.C1C(O1)CCl.C(CN)N -126,10.580856009070295,10.580856009070295,0.3652314814814812,-0.4363425925925932,0.46097828513859684,172.184,160.088,172.084792244,68,0,0.30410147232340745,-0.4401428886644015,0.4401428886644015,0.30410147232340745,1.5833333333333333,2.3333333333333335,2.9166666666666665,16.560828371848466,10.130554629583282,2.2367596158008967,-2.288533735996154,2.173021533298585,-2.376181498916978,5.6561530936631295,-0.15947767886441,2.042468816623172,2.4628019203755036,183.4903018475817,8.974691494688164,7.024949456327322,7.024949456327322,5.736382105218448,4.009199682922297,4.009199682922297,2.8045868293700242,2.8045868293700242,1.8275902951118175,1.8275902951118175,1.2905149920194559,1.2905149920194559,-1.13,520.8295482389088,8.961996320147195,4.036560538193515,2.181319245174542,70.62284156489945,4.736862953800049,0.0,6.22790117073487,0.0,0.0,5.969305287951849,4.794537184071822,5.008912523954532,0.0,4.907065243988282,0.0,12.841643245852019,19.88931522852921,5.2858847209627084,9.53140013787187,5.969305287951849,0.0,5.008912523954532,5.2858847209627084,32.41410323920353,6.544756405912575,4.907065243988282,0.0,0.0,0.0,0.0,0.0,0.0,23.750875388553826,9.53140013787187,4.907065243988282,26.186202068468653,5.2858847209627084,0.0,0.0,0.0,58.97,6.22790117073487,9.701602428060104,0.0,5.969305287951849,12.965578028838586,12.841643245852019,11.932649723645156,0.0,0.0,5.2858847209627084,4.736862953800049,4.887916666666667,0.0,20.817294973544975,4.0707407407407405,0.0,-0.3652314814814812,0.0,2.173569538926681,1.9157095616024187,0.0,0.8571428571428571,12,0,5,0,1,1,0,0,0,4,0,5,2,0,1,1,1,1.0429,41.90600000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)OC1CCCCN1N=O -127,11.329306500377928,11.329306500377928,0.3380451625094487,-1.7317998866213153,0.7829024827725958,278.091,269.01899999999995,276.990863128,92,0,0.3325635839303036,-0.4793163990158958,0.4793163990158958,0.3325635839303036,1.2352941176470589,1.7647058823529411,2.235294117647059,35.49683492755426,10.208845190986304,2.173292324372261,-2.0754761482494577,2.2203305508623896,-2.259418036691817,6.34701967761039,-0.1480582465506647,2.1428285469087602,2.6479270585100605,429.6820801213812,12.999635521070493,8.48336057589115,9.995218467928057,7.879917853109719,4.550546074191058,5.306475020209513,3.2644595413303925,4.13733110227436,1.810117061109196,2.2465528415811806,1.1009399031859097,1.6269823834118557,-1.3,3959.947154687389,13.763694267515923,5.859209157127991,4.601220671854683,106.95907791893438,15.529843393687743,0.0,6.103966387748303,5.907179729351506,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,0.0,23.20187978046503,18.19910120538483,15.732652902166215,6.4208216229260096,19.802129157825057,40.76575107245195,0.0,0.0,0.0,12.524788010674312,5.316788604006331,28.244367832867482,0.0,0.0,5.316788604006331,5.687386274683562,0.0,23.20187978046503,28.193506194733068,9.589074368143644,0.0,6.4208216229260096,18.19910120538483,10.045266627482652,0.0,0.0,86.63000000000001,24.401273027977666,9.589074368143644,0.0,0.0,15.732652902166215,0.0,18.19910120538483,0.0,0.0,5.316788604006331,33.41493457014644,0.0,11.42103696005151,21.652522465776435,20.44158527196887,0.3380451625094487,-2.094898309117885,4.4045939363399675,-2.2739965986394557,0.0,0.0,0.2,17,3,5,0,0,0,1,0,1,3,3,7,4,0,0,0,1,1.7674999999999987,63.35130000000001,1,1,1,0,0,0,0,0,1,1,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=C(C=C(C=C1Cl)Cl)NC(=O)CC(C(=O)O)O -128,10.66844387755102,10.66844387755102,0.226990740740741,-0.226990740740741,0.7576132824210084,256.349,236.18899999999996,256.15756326,100,0,0.06613269114858072,-0.3921000921505169,0.3921000921505169,0.06613269114858072,1.368421052631579,2.210526315789474,3.0526315789473686,16.268776760134617,9.70877992468353,2.43166047050643,-2.47280276066299,2.4370310606628207,-2.5361093843635834,5.880459518320312,-0.011160476383044144,2.811639705156617,1.9431508908818798,632.710683351661,13.14589989101247,11.42744290689002,11.42744290689002,9.16470379794645,7.137281721362476,7.137281721362476,6.288420512722658,6.288420512722658,5.115480153580888,5.115480153580888,4.1773422756826335,4.1773422756826335,-1.3199999999999998,43377.97737115629,11.501997912372001,3.8399367180582757,1.4564144631924512,112.78417010276026,14.990415646638391,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.056471336613843,36.57966970362019,35.60427178491606,6.103966387748303,5.106527394840706,10.902924932081056,0.0,9.883888251797686,5.917906046161393,31.40827208567429,13.592428388589765,35.5228477603919,0.0,0.0,0.0,0.0,0.0,0.0,40.728651252124415,6.4208216229260096,5.917906046161393,23.96854622924601,24.395944776997904,0.0,10.902924932081056,0.0,39.260000000000005,0.0,5.106527394840706,0.0,12.021872433909696,11.959746875309353,12.965578028838586,22.02982791547505,0.0,0.0,48.2512422111634,0.0,0.0,0.0,5.7977501417233555,12.02057350718065,3.940169123204838,0.5858777399848824,6.86410974111867,2.9581301965230535,3.1410964663643237,2.1922930839002266,0.5,19,2,3,1,1,2,1,1,2,2,2,3,0,0,1,1,4,2.1186,76.33250000000002,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,1,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CN(C2CC3=CNC4=CC=CC(=C34)C2C1O)C -129,12.313072562358276,12.313072562358276,0.0971957671957675,-0.7126398337112623,0.21241744052922049,298.25800000000004,288.178,298.0702048,110,0,0.29094569816337934,-0.42476318940428526,0.42476318940428526,0.29094569816337934,0.7272727272727273,1.0909090909090908,1.4545454545454546,16.479711843255966,9.99823357456428,2.2032680093909955,-2.1452029162845627,2.323642022112647,-2.239006535944586,6.213953315764412,0.18791669100445066,2.4830130062806384,2.5880969654727966,1109.7122430110637,15.756630355021702,11.069452578065315,11.069452578065315,10.396754605515328,6.33942682741191,6.33942682741191,5.15909328703815,5.15909328703815,3.831664974406151,3.831664974406151,2.940926690807389,2.940926690807389,-3.4200000000000004,113483.62643905029,12.330496675516494,3.611607289280503,1.2571686620457885,120.81403062738278,21.88184100387895,0.0,0.0,0.0,11.118533790104014,0.0,9.589074368143644,0.0,0.0,9.460815283812451,0.0,24.26546827384644,22.147220978296716,21.805849864162113,10.41450604955458,43.953070842458835,0.0,9.460815283812451,0.0,0.0,11.46733495432437,44.973076432094096,0.0,0.0,22.585868744428385,11.374772549367124,0.0,0.0,19.875321333367033,0.0,0.0,0.0,33.854542641990086,0.0,32.578298293091706,0.0,136.5,11.118533790104014,20.003580417698224,0.0,33.18062241352924,20.233263712742044,0.0,24.26546827384644,0.0,0.0,0.0,11.46733495432437,0.863216175359032,0.0,24.62614512471655,21.054516250944822,10.572739984882844,0.0,5.550049130763416,0.0,0.0,0.0,0.0,22,6,8,0,0,0,2,2,4,8,4,8,0,0,0,0,4,0.5464,81.85979999999999,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,C1=C(C=C2C3=C1C(=O)N(C4=CC(=CC(=C43)C(=O)N2O)N)O)N -130,9.207731481481481,9.207731481481481,0.0936262282690854,-1.547824074074074,0.2637995058731607,195.215,178.07899999999995,195.110672644,80,0,0.1105372376677222,-0.393579134994789,0.393579134994789,0.1105372376677222,1.0,1.4615384615384615,1.8461538461538463,16.387930085286627,10.03539810229923,2.287398251244565,-2.247776631038843,2.0351959762770515,-2.481339611031026,4.806398125875893,-0.11322100012393112,2.1422643605801293,3.99168465539468,134.05130927524974,10.430721420318147,7.45968261663139,7.45968261663139,6.040111220059325,4.019073296526482,4.019073296526482,2.8561319845810695,2.8561319845810695,1.738681616873396,1.738681616873396,0.8930945455985126,0.8930945455985126,-0.24000000000000002,574.1268486354746,12.760000000000002,6.249699693744906,3.9880347001896768,76.44993465879729,30.84942557820986,18.31189916324491,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.04767198267719,6.544756405912575,12.71084835226122,25.532636974203527,0.0,0.0,5.316788604006331,0.0,24.41586555099321,20.199310353102682,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,70.14781287829942,0.0,0.0,0.0,0.0,0.0,0.0,0.0,113.18,31.02274751550613,5.106527394840706,0.0,6.544756405912575,0.0,0.0,0.0,7.04767198267719,0.0,5.316788604006331,20.426109579362823,0.0,0.0,0.0,47.47525100781053,0.0,0.0,0.0,-5.647540627362057,-0.5685759164777022,1.5741988693625597,1.0,13,6,6,0,0,0,0,0,0,6,6,6,6,0,0,0,0,-3.3582999999999976,45.03970000000002,0,5,5,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CNCC(C(C(C(CO)O)O)O)O -131,11.095712291089274,11.095712291089274,0.2326779940371213,-1.0945660115898208,0.5275813889838243,272.688,259.58399999999995,272.056384576,98,0,0.23482259925087395,-0.39412321578333764,0.39412321578333764,0.23482259925087395,1.3888888888888888,2.0,2.4444444444444446,35.495663385834575,10.023343262232085,2.2128034161719135,-2.2171880729363163,2.2004375170364376,-2.4202792523441072,6.267804748866452,-0.12026633460832782,2.4330740272540963,2.779957065851762,410.0091690156368,13.54360559544051,9.41441701794768,10.170345963966135,8.61692216278033,5.195845515119405,5.730367998944254,3.617868407631054,3.885129649543478,2.3855971710028383,2.628336737077047,1.4344457592230901,1.511597434204136,-1.4999999999999998,10384.359948320483,14.56060606060606,7.050027041644132,3.7630829476682095,108.553963690636,15.529843393687743,17.671356107402204,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,16.5080051342208,12.13273413692322,22.873067556478873,0.0,12.648722793660879,15.007591973753234,23.195505894267583,0.0,5.316788604006331,5.176881927858655,12.145807216896262,12.486885409483257,34.73598500953172,0.0,0.0,5.316788604006331,5.687386274683562,0.0,11.600939890232516,34.648960757664135,4.794537184071822,4.907065243988282,11.6674178794453,29.442350201705096,0.0,0.0,0.0,98.99000000000001,24.659868910760686,14.80812982290081,0.0,11.567389719653901,5.563451491696996,0.0,24.26546827384644,0.0,0.0,10.493670531864986,16.70746728507322,0.0,5.3208881758328594,21.33357235430648,24.19496925921935,0.6876061875367439,-0.7379943854646225,5.006360194283474,-1.0945660115898208,-0.43305799634668696,0.0,0.36363636363636365,18,3,6,0,0,0,1,0,1,5,3,7,6,0,0,0,1,0.8337999999999999,66.59330000000001,0,2,2,0,0,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1C(C(CO)NC(=O)CCl)O)N=O -132,11.361024817334343,11.361024817334343,0.06876543209876496,-3.6173456790123457,0.5669516316132414,328.4309999999999,325.40700000000004,325.829638736,84,0,0.17808386835965787,-0.2238804703061196,0.2238804703061196,0.17808386835965787,0.7333333333333333,1.0,1.2666666666666666,35.50257289552849,10.337947565639839,2.2471981663908607,-2.0973343075491715,2.450926586204545,-2.0038718213667215,7.905576363286901,0.6017571917447468,2.094639700632517,3.8445859040754877,493.6674614368002,11.964101615137757,7.114567236437724,11.710708547457726,6.675426480542943,3.3906169515521953,7.171850854656589,2.6712008547309076,6.513602564192726,1.5403172936142866,5.191004787871993,0.9103044006230606,3.8568141782792487,0.6199999999999999,1235.837423373185,13.684020486555697,4.474304023925652,2.4834516529925192,111.9380747500885,0.0,4.895483475517775,9.837253136417502,0.0,0.0,0.0,0.0,8.417796984328938,0.0,0.0,58.00469945116258,0.0,6.255769183511404,25.11316656870663,8.417796984328938,67.84195258758008,0.0,0.0,0.0,4.895483475517775,6.255769183511404,25.11316656870663,0.0,0.0,0.0,0.0,0.0,58.00469945116258,14.673566167840342,9.837253136417502,0.0,0.0,4.895483475517775,25.11316656870663,0.0,0.0,34.14,9.837253136417502,8.417796984328938,0.0,30.00865004422441,0.0,6.255769183511404,0.0,0.0,0.0,0.0,58.00469945116258,22.722049634668686,28.515555870496343,-0.3145987654320981,-0.778533950617281,0.0,0.0,0.0,0.9450951121189215,0.0,-3.6173456790123457,0.14285714285714285,15,0,2,0,0,0,1,0,1,2,0,8,1,0,0,0,1,4.357100000000001,64.60180000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,CS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl -133,6.024166666666666,6.024166666666666,0.463734567901235,0.463734567901235,0.5939427326305613,265.95399999999995,261.922,263.906710848,72,0,0.06851409699519947,-0.08426542503325159,0.08426542503325159,0.06851409699519947,0.7857142857142857,1.5,2.2142857142857144,35.4998706483429,10.120556881226085,2.0779650734696165,-2.0474229990781536,2.3649684567630693,-1.7802577943707787,6.4824431664101,1.739054662776373,2.1030777759848998,2.9519134164745613,504.93842469911016,10.292528739883945,6.82125896879541,9.84497475286923,6.592224152875015,3.821313086920665,5.3331709789575745,2.847092323932318,4.475892830894742,1.9238981481191835,3.2444919632367313,1.3120377060269048,2.3954463692834445,-0.1399999999999998,1524.7313875890522,10.38024367402169,3.7853847782905268,1.6793904763551333,101.32613255875884,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.47012662939168,23.585325419849628,10.408857528206122,15.067899941223978,0.0,57.176207989859655,0.0,0.0,0.0,0.0,0.0,44.356001528811746,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,0.0,24.26546827384644,20.090533254965305,10.772448428929591,0.0,0.0,0.0,0.0,0.0,0.0,20.090533254965305,10.772448428929591,0.0,18.19910120538483,6.06636706846161,0.0,46.40375956093006,0.0,23.76761274880322,0.0,3.6780045351473944,0.0,0.0,6.998827160493827,0.0,0.0,0.0,0.0,14,0,0,0,0,0,2,0,2,0,0,4,0,0,0,0,2,5.453399999999999,63.988000000000014,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C2=C(C=C(C=C21)Cl)Cl)Cl)Cl -134,5.473942946783856,5.473942946783856,0.0,-0.16881700525376342,0.21467337870656836,733.7820000000002,695.4780000000001,733.2572454164501,256,0,3.0,-0.656721597397335,3.0,0.656721597397335,0.5849056603773585,1.150943396226415,1.8113207547169812,,,,,,,,,3.989569212960737,3.999988877698519e-06,2461.832249698319,35.34599525701583,29.96678023593917,31.1472032078779,25.37334637160212,17.502035928752626,17.502035928752626,13.707002045040248,13.707002045040248,10.042677915243665,10.042677915243665,7.288248728716061,7.288248728716061,-6.020519480519479,1459972521368.4463,34.08622679378045,13.841482467814705,6.389270742330743,319.7196987961284,9.883888251797686,21.143015948031568,37.18106142967846,0.0,0.0,17.068678152405656,9.984809465271338,18.693703676009733,0.0,11.387855989696922,18.208754243757102,75.94180881313595,61.41888870315701,40.48888050973312,30.76997709577972,33.854368598519905,0.0,9.883888251797686,36.12023014593858,11.959746875309353,7.04767198267719,191.7654622326521,0.0,0.0,18.685277464321274,0.0,0.0,0.0,35.124477550987734,38.21169410043723,0.0,33.9961165109493,178.6644659657712,0.0,16.719313590207804,0.0,66.06,0.0,0.0,0.0,29.02842502771501,0.0,78.89976221948874,0.0,0.0,42.22479695714195,151.28716825947464,19.961192718854214,6.1411976002633955,0.0,23.665550723034073,0.0,13.445280637099998,-0.10466622791395364,16.947550160962788,33.775405409814056,0.0,8.129681696739638,0.13636363636363635,53,0,8,0,5,5,0,4,4,4,0,9,3,0,0,0,9,5.2103000000000055,204.7749999999995,0,0,0,0,0,4,0,0,0,0,0,0,0,0,3,8,0,0,0,0,0,0,0,0,0,0,10,0,0,0,3,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,CN1C=CC(=C2C3=NC(C=C3)C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C7=CC=[N+](C=C7)C)C=C5)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)C=C1.[Mn+3] -135,4.395833333333333,4.395833333333333,0.25,-0.25,0.31163984471938955,74.07900000000001,68.031,74.036779432,30,0,0.22828441359825752,-0.195505546158099,0.22828441359825752,0.195505546158099,1.2,1.4,1.4,17.398043772972024,10.437079396247457,2.361049869100181,-1.7237747605901135,2.2557477844153753,-1.8930476572321666,4.53427040066442,0.08499999999999967,1.7609640474436814,2.382198575349392,42.854752972273346,3.914213562373095,3.3164965809277263,3.3164965809277263,2.2071067811865475,1.5749149571305299,1.5749149571305299,1.5664965809277263,1.5664965809277263,0.4166666666666668,0.4166666666666668,0.08333333333333336,0.08333333333333336,-0.08,17.609640474436816,3.1232520325203255,0.5328456279971432,0.596977989292088,30.6196898778456,0.0,0.0,0.0,5.7871111525705965,0.0,0.0,0.0,0.0,9.775141906512223,0.0,0.0,13.847474399381248,0.0,0.0,9.775141906512223,0.0,0.0,0.0,0.0,19.634585551951844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.7871111525705965,9.775141906512223,0.0,13.847474399381248,0.0,0.0,0.0,0.0,25.06,0.0,0.0,0.0,5.7871111525705965,0.0,0.0,0.0,0.0,13.847474399381248,9.775141906512223,0.0,0.0,0.0,8.791666666666666,0.0,0.0,-0.25,0.0,0.0,3.7083333333333335,0.0,1.0,5,0,2,0,1,1,0,0,0,2,0,2,0,0,1,1,1,0.6842999999999999,16.249000000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(OO1)C -136,10.383472222222222,10.383472222222222,0.037916666666666154,-0.9436574074074071,0.5030543950843943,298.295,280.15099999999995,298.11648629599995,116,0,0.3257100690640509,-0.5056586544704539,0.5056586544704539,0.3257100690640509,1.4285714285714286,2.0952380952380953,2.4761904761904763,16.368563080732972,10.102251334124542,2.2561668534519304,-2.0726509994023594,2.2272642386361534,-2.3205964121514913,5.865985991148029,-0.13954742469382725,2.890590790968358,2.1874999533211813e-07,531.6379244608589,15.991199352633217,11.53569222155296,11.53569222155296,9.900284565365466,6.304656971522761,6.304656971522761,4.50924801141056,4.50924801141056,3.05205389562136,3.05205389562136,1.7962490781879294,1.7962490781879294,-2.19,43728.85748576932,16.863163211057945,7.554806359950767,4.399469600082459,120.62042940809599,25.742898183369157,11.791352662431866,0.0,5.907179729351506,0.0,5.969305287951849,9.77851570501903,4.794537184071822,0.0,0.0,0.0,13.344558822616634,23.744568177933076,18.907691923874296,30.015183947506465,11.876485017303356,0.0,10.30076712495354,0.0,39.020985203716435,0.0,23.017674549855528,0.0,5.749511833283905,5.316788604006331,0.0,5.749511833283905,0.0,43.328413946761344,22.80283829716948,6.923737199690624,29.66247422409447,6.196843571613076,0.0,0.0,0.0,139.98,12.011146117099809,14.69560176298435,0.0,24.870455491661247,29.66247422409447,0.0,6.196843571613076,6.923737199690624,0.0,10.30076712495354,15.319582184522117,0.0,0.0,24.35287037037037,37.6655678382464,1.2656018518518526,-1.1460185185185177,-0.6412037037037039,2.214027777777778,1.122487717309146,0.0,0.46153846153846156,21,5,8,0,1,1,0,1,1,6,5,8,3,0,1,1,2,-0.5701800000000004,71.28490000000004,1,2,2,0,0,1,0,1,1,1,2,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC1=NC=C(C(=C1O)CO)CO.C1CC(=O)NC1C(=O)O -137,9.902362528344671,9.902362528344671,0.3005432203745697,0.3005432203745697,0.3955207235592686,283.33,270.22599999999994,283.099714036,104,0,0.1157399894526199,-0.5079431327936883,0.5079431327936883,0.1157399894526199,0.6363636363636364,1.2727272727272727,2.090909090909091,16.25467181681892,9.994732929921014,2.109013347826307,-2.034715460035795,2.369182875857636,-1.7672601714206324,6.271294863508061,0.47599774885919743,2.9386450082878977,2.156597397308518,1184.0779394579547,14.681433796945207,11.798066556585844,11.798066556585844,10.809663088089318,7.360358143698109,7.360358143698109,5.7278207774065315,5.7278207774065315,4.45347228523171,4.45347228523171,3.471279351011898,3.471279351011898,-2.999999999999999,294978.24728693085,11.637051039697543,4.013888888888889,1.4386776859504131,126.16145541964812,10.090505915787915,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.46456947923127,45.81036513170562,21.805849864162113,0.0,5.106527394840706,43.3507467220213,0.0,4.9839785209472085,0.0,0.0,0.0,66.73003775307771,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,10.090505915787915,0.0,0.0,0.0,66.73003775307771,0.0,43.3507467220213,0.0,36.019999999999996,0.0,5.106527394840706,0.0,0.0,5.749511833283905,21.805849864162116,21.544896857859182,6.06636706846161,12.13273413692322,53.51491506864009,0.0,0.0,0.0,3.500090702947846,16.998553476946334,2.2305517762660623,0.3005432203745697,22.470260823465185,0.0,0.0,0.0,0.0,22,2,2,0,0,0,4,1,5,1,2,2,0,0,0,0,5,5.3331000000000035,92.48150000000003,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=CC3=C2C4=C(N3)C=CC5=C4C=C(C=C5)O -138,12.164236111111112,12.164236111111112,0.10071286848072614,-1.07566940665155,0.693785102065927,293.194,275.05,292.074533176,102,0,0.25723387304829176,-0.3190532200605144,0.3190532200605144,0.25723387304829176,1.2777777777777777,1.8888888888888888,2.4444444444444446,35.53916830375424,9.858773022250844,2.5377140688487367,-2.5381414734105228,2.4181419762671927,-2.6732292016783474,6.530496562334094,-0.16316136825243327,2.53968844202949,2.3721302509105033,397.5386490738502,13.71517847069432,10.872630111881913,12.384488003918824,8.172156389119538,6.074455490937349,6.9473270518813175,6.086171121616101,7.182435781161945,3.9014997472609036,4.274853923125559,2.930945960021433,3.1665490791847577,-0.48000000000000004,8157.479275798722,13.940303308780653,4.271932857984537,2.0950340113753705,117.19119597339137,9.799819461700956,5.662860035369912,4.836269690250055,5.907179729351506,5.907179729351506,0.0,9.589074368143644,0.0,0.0,0.0,37.049354179846276,13.344558822616634,24.92532490414794,0.0,9.589074368143644,35.016239239168044,0.0,9.799819461700956,5.41499046939678,44.111984570543854,13.08951281182515,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,45.20282145784908,9.589074368143644,5.41499046939678,33.61285484492389,0.0,0.0,0.0,0.0,40.620000000000005,10.499129725619966,9.589074368143644,0.0,17.22934992809979,25.93115605767717,0.0,0.0,9.799819461700956,20.771211599071872,0.0,23.20187978046503,0.0,11.428439783320734,26.51894290123457,0.0,-0.704807098765432,-0.21103867472914994,0.0,1.1247511967750063,7.232600781053162,0.0,0.8333333333333334,18,0,4,0,2,2,0,0,0,2,0,6,1,0,2,2,2,1.9970999999999999,70.34000000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CN2C(=O)CCC2(N(C1)C(=O)C(Cl)Cl)C)C -139,10.742095616024187,10.742095616024187,0.03925925925925933,-4.276510770975056,0.6600070026652469,344.968,341.9440000000001,342.8149527759999,76,0,0.2940945735963673,-0.2817908641447171,0.2940945735963673,0.2817908641447171,1.2142857142857142,1.6428571428571428,1.9285714285714286,79.91976350179993,10.31293147677831,2.149441301674549,-2.0148509250443123,2.3525284812674596,-1.9737631155687427,9.109336569284299,0.48284003257732866,2.014261922897771,3.5030366850132006,461.6000259527217,10.930721420318147,6.438049837253074,10.426539496410209,6.358390573146593,3.1588776593738337,6.184937527289178,2.3018795534880794,5.432090552284467,1.3795543031623219,3.419951760223989,0.7783975505917899,2.946247926804841,-0.31,876.2039364605304,11.763046018991963,4.05106921175931,2.3803444145668653,96.48986632505076,0.0,5.687386274683562,0.0,0.0,10.118126859033554,0.0,4.552749873690364,0.0,8.417796984328938,4.907065243988282,0.0,49.16950386068057,8.945439031664828,4.895483475517775,12.9705468580193,47.665400929615814,0.0,0.0,5.176881927858655,4.895483475517775,0.0,25.98523841257633,0.0,0.0,0.0,5.687386274683562,0.0,31.859887795898697,12.9705468580193,10.118126859033554,4.907065243988282,0.0,31.150538571964475,0.0,0.0,0.0,83.8,10.118126859033554,13.324862228317219,0.0,19.528308781866162,0.0,12.13273413692322,0.0,0.0,0.0,37.03676972375735,4.552749873690364,30.586179610733183,5.902546296296296,9.971117252456539,2.672593537414966,0.03925925925925933,0.0,2.188148148148148,0.0,0.0,-4.276510770975056,0.0,14,1,5,0,0,0,1,0,1,4,1,8,2,0,0,0,1,2.856200000000001,57.1116,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=C(C=C(C(=C1Br)N=O)Br)S(=O)(=O)O -140,14.455648451357014,14.455648451357014,0.03425075585789905,-0.28896603832074574,0.7289261344569876,393.4870000000001,373.32700000000006,393.13111147999996,142,0,0.25169756917606867,-0.36741692153432,0.36741692153432,0.25169756917606867,1.1785714285714286,1.9285714285714286,2.6785714285714284,32.133387603182015,9.995852297602902,2.2517868390340703,-2.2841128683375147,2.278153637680967,-2.433691212319493,7.0768646048036175,0.09516226086278962,3.2163018288425715,1.6386607947010028,1016.1360427114919,19.509860921691395,15.431305037585478,16.247801618513204,13.647867045540844,9.068798861714702,10.011607903296767,6.673068952580893,7.453102266928226,4.957617050453148,5.640851311378447,3.3736819355867658,4.009639887265262,-2.989999999999999,3991057.4785814853,18.376880625206407,7.941239509542762,3.553248312361393,166.9018521775285,10.216698334856808,5.817220841045895,0.0,0.0,5.907179729351506,0.0,9.786941916707491,4.39041504767482,11.336785877934737,0.0,30.33183534230805,29.645531044312357,41.350231908830224,18.298282237831238,9.184952231746642,28.643036884740507,0.0,5.316788604006331,4.992404732635669,6.041840829147961,25.03709452535282,87.8650044732232,0.0,0.0,10.216698334856808,10.077801322358383,0.0,11.336785877934737,37.79789035577251,0.0,5.817220841045895,21.48489165916281,70.34983388972199,0.0,0.0,0.0,44.7,0.0,9.184952231746642,0.0,17.76624139954536,29.928100797989842,11.250837766380558,17.403152946396347,18.19910120538483,48.139632865917065,10.216698334856808,4.992404732635669,14.455648451357014,1.494567518904189,19.174304973175374,6.704587654570797,3.661378154440024,-0.3811058848725688,16.328725760879024,0.0,0.9090581695641222,1.9861685353153606,0.18181818181818182,28,1,4,0,1,1,2,1,3,4,1,6,4,0,0,0,4,3.9730000000000034,112.19120000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,2,1,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,2,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4 -141,11.441228846476863,11.441228846476863,0.03751086545729421,-1.0232162803392961,0.410195213701616,307.30499999999995,294.20099999999996,307.084457896,114,0,0.27735288341777753,-0.38594924567938627,0.38594924567938627,0.27735288341777753,0.9565217391304348,1.6521739130434783,2.391304347826087,16.628347677205586,9.870692324632392,2.249345261327648,-2.2289099520538316,2.3908578359270294,-2.1897750064192785,6.13512921690834,-0.3824877288889026,2.563724520472035,2.179649788510209,993.1402390208038,16.13746372257519,12.008990328513487,12.008990328513487,11.075387400469408,7.24788735900625,7.24788735900625,5.656518636957019,5.656518636957019,4.394053135829462,4.394053135829462,3.278432418063101,3.278432418063101,-2.7599999999999993,244999.77007438955,13.8722975699207,4.873919564931364,1.94374920597628,130.80050968173214,10.213054789681411,12.207932775496605,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,42.483875555975814,33.35194269524999,6.06636706846161,10.309535263282466,15.136365838499083,33.30830323937663,0.0,0.0,0.0,12.207932775496605,0.0,69.78181083822471,0.0,0.0,0.0,5.687386274683562,0.0,0.0,21.240332226247382,0.0,10.114318268765572,17.230869371142294,48.54058958606515,0.0,27.620916964693063,0.0,83.60000000000001,12.207932775496605,20.327373058446984,0.0,10.610697323501233,21.899351412323583,10.772448428929591,6.076020106833881,30.34148838068032,18.19910120538483,0.0,0.0,0.0,0.0,11.05133120223398,34.33209880404054,1.3349480347694638,0.0,12.377541008674667,1.2374142836146804,0.0,0.0,0.1111111111111111,23,2,5,1,0,1,3,0,3,4,2,5,1,0,0,0,4,3.322300000000004,88.10900000000002,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C3=C(C=C2[N+](=O)[O-])C4=C(C=C3)C(C(C=C4)O)O -142,13.377663522815768,13.377663522815768,0.023007400314399185,-2.2605294942050893,0.13185814651126254,640.3790000000004,615.1790000000003,640.04415962,202,0,0.19789615896061694,-0.5068479548694805,0.5068479548694805,0.19789615896061694,1.0789473684210527,1.6578947368421053,2.236842105263158,126.91270504634504,9.716584117359544,2.5067079307100832,-2.432972691187411,2.5177336847465126,-2.5549154779780636,14.109328218255285,-0.25854550183275127,2.8984997124058087,1.6812593496475512,1357.1900791232988,27.678915606902567,19.997310533784187,22.154808824960508,17.906609067182636,11.876016165419303,13.121648384606111,9.796977584025676,11.235309778143225,7.50134142829643,8.825369683420318,5.421499719193702,6.1859277887041495,-2.46,235851965.05835712,27.11994222378803,9.623964864317806,3.973442745649281,229.3190908598905,40.11289027664433,29.810922829812718,23.63976156843003,0.0,0.0,0.0,14.383611552215466,0.0,0.0,0.0,46.856338900914494,6.923737199690624,35.09544921264,33.363438972168694,54.49650182885979,39.94060546616288,0.0,0.0,0.0,59.99696036238454,6.606881964512918,57.64617722402841,0.0,11.49902366656781,0.0,0.0,11.49902366656781,22.590870627068057,88.72339470174559,20.68908471459793,0.0,62.418308528690545,24.26546827384644,0.0,0.0,0.0,191.04999999999995,99.65576661626348,45.022775921259694,0.0,22.253805966787983,0.0,0.0,19.056471336613843,12.13273413692322,22.590870627068057,0.0,9.473725907600098,10.922447364110422,1.8114263275119102,39.27540542891727,63.95525388437436,-3.420539558958289,-3.7629066854034736,5.93264708666274,-6.988991914839751,0.47859140095814867,0.0,0.4230769230769231,38,6,11,2,1,3,2,0,2,11,6,12,4,0,1,1,5,0.4397999999999996,136.4248000000001,0,4,3,0,0,0,0,2,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,3,0,0,0,0,2,0,0,1,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C(C(C(C(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)CO)O)I)O)O -143,6.3746943499622075,6.3746943499622075,0.09000223083060388,-0.09000223083060432,0.6487218782904207,404.4590000000002,376.2350000000002,404.1835032359999,158,0,0.20277721270456361,-0.49270290637611025,0.49270290637611025,0.20277721270456361,0.5517241379310345,0.8620689655172413,1.103448275862069,16.538884547542857,10.020810058456846,2.3058921793245775,-2.194569598229252,2.4788283804878626,-2.0340672630067145,5.553149809536904,0.04351244767653775,3.266312207587148,1.8902296698327692,729.5398031730102,20.96589084732138,17.73605321075789,17.73605321075789,14.091109915468824,9.348887061841657,9.348887061841657,6.608063428359893,6.608063428359893,5.137260332906447,5.137260332906447,3.702106529295754,3.702106529295754,-2.8000000000000003,4605908.501723827,20.922046174739698,9.132278903987523,4.004336273780423,170.92690392254607,33.15804067660034,0.0,22.99804733313562,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.23401450309245,0.0,54.866718023161795,33.15804067660034,0.0,0.0,0.0,0.0,25.04957602134862,42.65878524766519,35.392371257240434,0.0,34.49707099970343,28.421177722800294,0.0,34.49707099970343,0.0,42.65878524766519,4.736862953800049,0.0,36.17647900474262,24.26546827384644,0.0,0.0,0.0,64.61000000000001,0.0,0.0,0.0,12.207932775496605,34.49707099970343,23.96854622924601,0.0,42.65878524766519,24.26546827384644,0.0,33.15804067660034,39.06821304131134,0.0,0.0,0.0,1.9619290123456794,3.5857332775162174,7.736460905349794,1.5421467414126138,0.0,9.605517022064364,0.45454545454545453,29,0,7,0,1,1,2,0,2,7,0,7,8,0,1,1,3,4.331000000000003,107.99700000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC(=CC(=C1OC)OC)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC -144,11.705315531485866,11.705315531485866,0.032517794154698354,-3.583443986905461,0.3868873851742888,438.97399999999993,432.92599999999993,435.82196651199996,118,0,0.17660074872284184,-0.2239350373970439,0.2239350373970439,0.17660074872284184,0.7727272727272727,1.3636363636363635,1.9090909090909092,35.50275906183407,10.054141561325737,2.2322154047732377,-2.141500144890969,2.4669571144664464,-1.9972374506155124,7.904377288310474,0.6017128227486126,2.4122472817661507,2.8485807342978413,876.8295451491465,16.817472766266278,10.724582517015829,16.076652774054285,10.052436578254689,5.567633059769394,9.726831435883016,4.3545665396664655,8.66498214476385,2.8291668235562977,6.521107866125842,1.809052218869143,4.5478832626149694,0.12999999999999995,47065.35671453937,18.468394484154953,6.559203780149623,3.31649109421872,157.29843518303423,0.0,0.0,9.837253136417502,0.0,0.0,0.0,0.0,8.417796984328938,0.0,0.0,75.67200640985669,12.13273413692322,17.382672166905394,35.031283357965734,8.417796984328938,79.44289247781259,0.0,0.0,0.0,4.895483475517775,6.255769183511404,48.33490108783279,0.0,11.126902983393991,0.0,0.0,0.0,69.60563934139509,14.673566167840342,9.837253136417502,0.0,0.0,23.094584680902603,30.13579988244796,11.126902983393991,0.0,34.14,9.837253136417502,8.417796984328938,0.0,40.59473484966273,5.563451491696996,6.255769183511404,12.13273413692322,6.06636706846161,0.0,0.0,69.60563934139509,23.41063106297173,36.46596853876698,-0.16287075529800332,0.45336384322247736,0.6780719324766955,0.0,4.31498437106324,1.0066283270356742,0.0,-3.583443986905461,0.07692307692307693,22,0,2,0,0,0,2,0,2,2,0,9,2,0,0,0,2,6.677500000000001,95.0478,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,CS(=O)(=O)C1=CC(=C(C(=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl -145,11.813073997088546,11.813073997088546,0.024763164525068992,-3.579264565136755,0.3868873851742888,438.97399999999993,432.92599999999993,435.82196651199996,118,0,0.17656772818919253,-0.22393558028778338,0.22393558028778338,0.17656772818919253,0.7272727272727273,1.2727272727272727,1.8181818181818181,35.502871223752045,10.055515766870185,2.214555438561822,-2.1332349506773154,2.454110423098114,-1.9944469679788588,7.904369606186931,0.6017231404729987,2.414440216518977,2.8830962475796795,876.8295451491465,16.817472766266278,10.724582517015827,16.076652774054285,10.035599825849081,5.561649995625687,9.720848371739308,4.385530401757709,8.725181660586472,2.796272502632737,6.406078868129608,1.798898224258216,4.393520748697844,0.13000000000000017,46168.92582027588,18.468394484154953,6.559203780149623,3.4618385176079673,157.29843518303423,0.0,0.0,9.837253136417502,0.0,0.0,0.0,0.0,8.417796984328938,0.0,0.0,69.60563934139509,18.19910120538483,22.40530548064672,30.00865004422441,8.417796984328938,79.44289247781259,0.0,0.0,0.0,4.895483475517775,6.255769183511404,48.334901087832776,0.0,11.126902983393991,0.0,0.0,0.0,69.60563934139509,14.673566167840342,9.837253136417502,0.0,0.0,23.094584680902603,30.13579988244796,11.126902983393991,0.0,34.14,9.837253136417502,8.417796984328938,0.0,35.031283357965734,11.126902983393991,6.255769183511404,18.19910120538483,0.0,0.0,0.0,69.60563934139509,23.626147994177092,36.27803881995184,-0.11580719324766897,0.5466598560720615,0.6236342592592603,0.0,4.178380871896084,1.0255432903614121,0.0,-3.579264565136755,0.07692307692307693,22,0,2,0,0,0,2,0,2,2,0,9,2,0,0,0,2,6.677500000000001,95.0478,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,CS(=O)(=O)C1=CC(=CC(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl -146,12.731129310236469,12.731129310236469,0.0063394403878553884,-4.015835672417533,0.3264838142431251,548.6210000000002,520.3970000000004,548.172955616,202,0,0.4113917199513624,-0.49637867759874676,0.49637867759874676,0.4113917199513624,1.0256410256410255,1.794871794871795,2.5384615384615383,32.23327293708508,10.099187330019335,2.2081048276662236,-2.133106371811497,2.2580527698824304,-2.3014286672889095,7.8969817752041855,0.09802614195138844,3.5869089773582794,1.317015936020684,1611.8308651148327,27.40720214718992,21.29325262964483,22.109749210572556,18.81883156829221,12.545538661162222,14.028701908756616,9.286889222420243,10.969291463829753,6.616968562286672,7.9638606743497755,4.596430236311315,5.591644740732645,-4.379999999999999,842555004.5650464,26.23601936943666,11.159015798869087,6.03685786740732,225.52377231509382,9.473725907600098,11.853478221032208,0.0,0.0,15.930470882759089,6.093240070938415,14.793128723223337,17.934429032852847,5.098681808301038,0.0,24.26546827384644,68.14785597093532,22.200513472542347,30.263581711937224,27.480597260072678,38.61402216046212,0.0,14.50257960789831,0.0,43.2274927608827,12.426586145283864,84.05378430808479,0.0,5.749511833283905,14.775746422258468,10.481923458755384,5.749511833283905,0.0,43.41246545709092,21.30491051312021,0.0,41.604726659169856,77.82236480020856,0.0,10.902924932081056,0.0,128.62,22.023710953697503,18.00687135247258,0.0,16.562901354963074,17.98165451388004,42.1496629154821,31.37526581512397,41.21048184906631,12.13273413692322,15.137565276759457,9.473725907600098,39.92797958375877,0.0,25.038762428946654,8.14213236825585,2.2305671958390945,-0.36918685723049616,17.86154734964092,5.149043425503201,0.3123612851744617,-2.5432067798884543,0.25,39,2,10,1,0,1,3,1,4,8,2,11,8,1,0,1,5,4.703000000000004,145.28269999999983,0,0,0,0,0,2,0,0,0,0,2,2,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,3,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,COC1=C(C=CC(=C1)C(=O)NS(=O)(=O)C2=CC=CC=C2)CN3C4=C(C=CC(=C4)NC(=O)OC5CCCC5)C=N3 -147,11.185792548500881,11.185792548500881,0.11504346182917558,-0.11504346182917558,0.5856576287228231,214.22799999999998,204.14799999999997,214.08546094,80,0,0.2479011942463151,-0.36920305369136064,0.36920305369136064,0.2479011942463151,1.3125,2.125,2.9375,16.137655341507557,10.162675290080841,2.0773501868533226,-1.9867979739983899,2.2320457798549636,-2.0177115513630772,6.028483624940943,0.9651360336636687,2.5488160652333196,2.591999245390438,753.5959250298332,11.284092571446667,8.68942682741191,8.68942682741191,7.664703797946449,4.905807271372538,4.905807271372538,3.7461341977604765,3.7461341977604765,2.786380117187749,2.786380117187749,1.908766174746805,1.908766174746805,-2.3000000000000003,7088.257477413862,8.964554342975374,2.849584487534626,1.0510345314596423,90.51951496392311,15.284745645900749,5.516700717616262,0.0,11.507606176038502,0.0,0.0,4.794537184071822,4.9839785209472085,0.0,0.0,0.0,18.19910120538483,18.500263265603596,11.033401435232523,0.0,27.88466564830008,0.0,14.53505668968577,7.04767198267719,0.0,5.733667477162185,34.61927235297027,0.0,0.0,11.292934372214193,5.948339280986494,0.0,0.0,14.53505668968577,7.04767198267719,0.0,0.0,29.060005457918262,0.0,21.936326367313583,0.0,76.7,0.0,4.794537184071822,0.0,5.559266895052008,5.948339280986494,21.936326367313583,6.06636706846161,6.06636706846161,23.747505767391765,9.967957041894417,5.733667477162185,1.8193258692365835,0.0,18.239909139581755,0.906851851851852,8.18367583144369,0.4663888888888892,7.020572562358277,0.0,0.0,1.8632758566389518,0.09090909090909091,16,3,5,0,0,0,1,2,3,4,2,5,0,0,0,0,3,0.9969999999999997,63.25310000000001,0,0,0,1,0,3,1,0,0,0,0,0,0,0,0,2,1,1,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CN1C2=C(C3=C(C=C2)NC(=O)C=C3)N=C1N -148,5.883891959561602,5.883891959561602,0.03695912855883088,-1.0251785714285715,0.7800551867600609,258.31699999999995,240.17299999999994,258.12559443600003,100,0,0.3115628603368895,-0.32280615378945987,0.32280615378945987,0.3115628603368895,1.105263157894737,1.6842105263157894,2.1578947368421053,16.884276894548996,9.834867136630118,2.526021713649619,-2.514791578369175,2.4558507031392693,-2.5770831231903997,5.349568303272461,-0.4800503065839834,2.4926273235532874,1.8138797358603183,473.19116016295015,13.347088693804373,11.147030123272458,11.147030123272458,9.21900388344014,6.709760522680608,6.709760522680608,5.393899458119371,5.393899458119371,3.890575068638789,3.890575068638789,2.7617226919820816,2.7617226919820816,-1.34,32982.4447452571,12.681588779340341,4.644256730243274,2.0630245991543,113.40902303678452,14.210588861400147,0.0,0.0,0.0,0.0,5.973171494157506,0.0,0.0,0.0,6.423349895620259,19.264993141472278,30.686289896772447,16.54189345279077,19.820645893538753,14.210588861400147,0.0,0.0,0.0,5.41499046939678,25.738551939700148,19.820645893538753,35.392371257240434,0.0,12.343784214475903,0.0,0.0,0.0,0.0,19.820645893538753,20.183760355557652,17.758774683872684,30.892283428936633,24.26546827384644,0.0,0.0,0.0,27.69,5.973171494157506,0.0,0.0,5.41499046939678,19.820645893538753,23.96854622924601,0.0,0.0,24.26546827384644,12.844171518546268,20.633938757020406,17.651675878684806,0.0,0.0,0.0,1.7484379648196393,1.572640722573082,7.575403124212649,7.538204026742744,4.246971616300413,0.0,0.5,19,0,3,0,3,3,1,0,1,3,0,3,3,0,3,3,4,2.641700000000001,71.25200000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,CCCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C -149,11.532394389854707,11.532394389854707,0.0,-0.35420472201226105,0.7456812702368727,286.72200000000004,275.63399999999996,286.062138652,100,0,0.26559145629988284,-0.32475126448026514,0.32475126448026514,0.26559145629988284,1.4,2.2,2.95,35.453000908018495,10.045915326618195,2.0785726635109065,-2.065290820499649,2.217670421964532,-2.1153817865565387,5.853069988671941,1.1225403391826276,2.8580283775323254,1.469999262608713e-06,872.7466679324046,13.405412915006313,10.622238982565358,11.438735563493085,9.185871848001627,5.759583547364084,5.759583547364084,4.273100779930209,4.273100779930209,3.0585431564038945,3.0585431564038945,2.085328039820943,2.085328039820943,-2.5799999999999996,36002.583471774706,13.84252142964087,5.192864605528397,2.1722018209650815,120.48303294552149,9.384673127209002,17.279850025256998,0.0,0.0,5.559266895052007,0.0,4.794537184071822,4.9839785209472085,5.261891554738487,12.407033161179976,0.0,25.122838405075452,35.41136169308168,0.0,0.0,18.054210381947705,5.261891554738487,14.36865164815621,0.0,6.923737199690624,0.0,58.40081548589333,0.0,17.196124296186266,5.559266895052007,0.0,0.0,12.407033161179976,14.36865164815621,0.0,18.254850067221383,11.257379486545457,41.58416910429588,0.0,16.77408020416172,0.0,73.95,0.0,4.794537184071822,0.0,23.52975154792898,0.0,22.46800819901018,0.0,12.263210640074686,41.920074398894066,9.967957041894417,5.261891554738487,1.8947699357520786,0.0,18.40468445557235,8.934167506508775,3.121376474972706,0.0,7.3347538737717315,5.49477675946922,1.8154709939531368,0.0,0.07142857142857142,20,1,5,0,0,0,0,3,3,4,1,6,1,0,0,0,3,2.2915000000000005,77.9487,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,3,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=CN=C3C=C2.Cl -150,14.965522965414776,14.965522965414776,0.01106710917650755,-1.9150712663376745,0.05124253367434168,1041.2129999999995,968.6369999999995,1040.5218843640002,406,0,0.3309151417758246,-0.5079662507003962,0.5079662507003962,0.3309151417758246,0.76,1.3466666666666667,1.9466666666666668,16.547351146224454,9.97635496379491,2.390565997411619,-2.313715168462003,2.198480256660748,-2.61961884493618,6.046249604529232,-0.15765854001427831,3.3615500802889997,1.8729175675952299,2501.523224298333,55.35406694652358,43.29881155905493,43.29881155905493,35.609610014368066,25.101115382806807,25.101115382806807,19.040087662312967,19.040087662312967,12.393563194416886,12.393563194416886,8.237192539594103,8.237192539594103,-7.65,4964859481435308.0,59.90888695420248,29.294317383239303,18.657715579214674,436.33691631954235,62.5907539703728,47.75972167982784,6.041840829147961,35.443078376109035,11.814359458703011,5.969305287951849,38.356297472574575,4.794537184071822,0.0,0.0,100.34289259800163,85.91122714779175,19.88931522852921,19.13166997518723,63.20727979496855,59.30276322959777,0.0,36.80064135488846,11.651573523323577,140.86505835517156,13.654553947190108,106.81361716984479,0.0,5.749511833283905,37.63439910120017,0.0,5.749511833283905,0.0,135.55976673571098,67.15016247922448,5.917906046161393,95.39742170279715,84.55981120305678,0.0,6.076020106833881,0.0,324.98999999999995,120.41046377364306,58.47041684116851,0.0,37.350704371149334,11.126902983393991,48.63383640563913,44.31289756304814,44.179309741689295,24.26546827384644,38.82446882372861,10.470530430962235,5.666310713667524,0.0,127.05476568685073,46.189632885005864,7.866983832949205,-9.7252244113253,11.42656332657862,0.863225959060806,6.942341223139806,1.2154007840727372,0.46296296296296297,75,11,21,0,1,1,3,0,3,13,10,21,17,0,1,1,4,0.9484000000000128,276.16299999999956,0,2,2,0,0,0,0,1,0,0,9,9,0,0,0,1,6,1,0,1,0,0,0,0,0,0,0,8,0,0,2,0,0,0,3,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,CCCCCC1=CC=CC=C1CCC(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(=CC3=CC=C(C=C3)O)N(C2=O)C)CC(C)C)CC4=CC=CC=C4)C(C)O)CC(=O)N)CO)C -151,10.305524691358025,10.305524691358025,0.1318518518518519,-1.1157407407407411,0.4215834902670201,148.545,143.505,147.9927217,50,0,0.3330373517400541,-0.42860523826750724,0.42860523826750724,0.3330373517400541,1.8888888888888888,2.5555555555555554,2.7777777777777777,35.4956628624217,10.296294045505027,2.2147793573706305,-2.013101168034902,2.1294645028003854,-2.0985463207546537,6.195143016336102,-0.15058863313173865,2.09857546165798,2.682266263293886,163.5860425472368,6.8533711511285205,4.50348196900271,5.2594109150211645,4.236382105218447,2.3889894768966773,2.923511960721526,1.64212969972104,1.9093909416334642,1.0025313902987782,1.311138090222962,0.5469699660663448,0.7561222758164975,-0.54,128.0131031611368,6.578203309692673,2.3704708996159347,1.2275353090661014,56.87615260833083,9.843390348640755,0.0,0.0,6.290026729335213,0.0,5.969305287951849,0.0,4.794537184071822,0.0,11.600939890232516,0.0,0.0,17.529128081873488,0.0,14.637927532712576,17.570245178184365,0.0,0.0,0.0,6.290026729335213,5.880003444970339,11.64912463690315,0.0,0.0,0.0,0.0,0.0,11.600939890232516,23.245862857098107,9.53140013787187,0.0,0.0,11.64912463690315,0.0,0.0,0.0,46.53,12.259332017287061,4.794537184071822,0.0,5.880003444970339,5.573104530069267,0.0,6.076020106833881,0.0,0.0,4.736862953800049,16.70746728507322,4.3042592592592595,5.307469135802468,10.305524691358025,8.763564814814815,0.4182098765432103,-0.3976388888888891,0.0,0.07638888888888862,0.0,0.0,0.4,9,1,3,0,1,1,0,0,0,3,1,4,1,0,0,0,1,0.02679999999999999,30.90179999999999,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=C(C(OC1=O)O)CCl -152,11.602702191525868,11.602702191525868,0.2424182915182196,-0.9526567342733812,0.4927673998756097,410.47300000000024,388.2970000000002,410.1630425639999,154,0,0.33520532612950543,-0.4882386082639737,0.4882386082639737,0.33520532612950543,1.096774193548387,1.903225806451613,2.7419354838709675,16.47788445317171,9.92724120017706,2.2034755741058065,-2.120576485332928,2.3718630174397366,-2.0013224510244325,5.921216675604751,0.0696522505674815,3.066933076940797,1.6554672581323144,1364.5923722859895,21.534804948073724,17.42320389088658,17.42320389088658,15.008040390846983,10.220930858753185,10.220930858753185,7.901825199376898,7.901825199376898,5.936028027838115,5.936028027838115,4.077163164178951,4.077163164178951,-3.859999999999999,16386304.469054677,19.124222742795812,7.434589150219902,3.379227578917124,179.7944976487258,14.41048999643211,12.356393797796823,0.0,0.0,0.0,5.969305287951849,0.0,9.77851570501903,0.0,0.0,30.34148838068032,72.00622023854655,12.10820789760957,22.924173001694058,14.637927532712576,22.57581125325364,0.0,9.551078168738563,0.0,26.999112769806743,0.0,100.3813527479349,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,20.626910851531118,13.151638370425493,13.847474399381248,38.1752461342538,67.00064379775291,0.0,16.606505965301793,0.0,64.35000000000001,5.969305287951849,9.901064578912528,0.0,5.563451491696996,18.9011502037094,33.29686044039278,11.126902983393991,18.19910120538483,24.52642128014937,47.67367388033852,4.736862953800049,8.138111690931856,0.0,16.162801527148293,9.512433138142429,8.637895301124367,-0.2633896878210892,17.405664391891847,3.9886739942890737,5.251142977626563,0.0,0.15384615384615385,31,1,5,0,1,1,3,1,4,4,1,5,3,0,0,0,5,5.375640000000004,120.46130000000005,0,0,0,0,1,2,0,0,1,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,3,0,3,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC2=C(C=C1C)N(C=N2)CC=C3C4=CC=CC=C4COC5=C3C=C(C=C5)C(=O)O -153,13.443845284564384,13.443845284564384,0.0831869773978362,-1.75,0.11275810266333161,656.5340000000003,622.2620000000004,655.164160528,228,0,0.40963327094787083,-0.4475297444929062,0.4475297444929062,0.40963327094787083,1.069767441860465,1.744186046511628,2.4186046511627906,79.91873157059831,10.003685365638637,2.2267177336267903,-2.2763473363717086,2.197749021452597,-2.388012297689499,9.10172038193841,-0.7070928594996336,2.999758160614804,1.1899029963912228e-06,1402.6570512966591,31.191659197566093,23.816721149210544,25.402717688325247,20.688779603399603,13.81812660673675,14.6111248762941,9.602069679568674,10.414547051318506,6.608593232324012,7.2930314585304,4.541144411092686,5.0833032365795265,-4.52,2423494778.7539334,32.98778992016749,16.8048656096567,10.361357456809968,257.6558951197909,35.1750423130502,13.151638370425493,6.196843571613076,10.510375748335385,5.907179729351506,6.093240070938415,9.589074368143644,4.794537184071822,4.567099647791355,0.0,49.38830667892189,29.680458743243218,66.22597677314587,17.194826940542114,28.77419319673941,39.524929702274335,0.0,10.216698334856808,0.0,39.2757148802938,31.141060913101125,109.54200311230854,0.0,0.0,14.783797982648164,10.481923458755384,0.0,15.929943897949348,54.13527948567509,29.04173457262303,15.321571293542863,41.25027210470545,77.53007734367468,0.0,0.0,0.0,149.03,5.086619042932543,14.383611552215466,0.0,44.024815928905504,24.340350578205708,29.55304716244547,5.563451491696996,15.866186530162565,65.36124683555892,34.236836770107914,20.058434247342912,8.236546335980057,3.5512065027164477,50.023420889697874,17.539258833977275,3.6443433264442575,-0.405469078585041,21.00527862015701,3.4041411328713633,4.584606770074092,0.0,0.3333333333333333,43,1,12,0,1,1,2,1,3,7,1,13,10,0,0,0,4,4.255500000000004,162.6385999999996,0,0,0,0,0,1,0,0,0,0,3,3,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,3,0,1,1,0,0,0,2,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,CCC[N+]1=C(C=C(C=C1)C(=O)N(CCC(=O)NCCOC(=O)N2CCC3=CC=CC=C3C2)C4=CC=CC=C4)Br.[N+](=O)([O-])[O-] -154,12.192303004535146,12.192303004535146,0.07106481481481453,-4.380593230347694,0.6105955096880599,315.39099999999996,294.223,315.11404377199995,118,0,0.2735410747556944,-0.36388998746372914,0.36388998746372914,0.2735410747556944,1.2380952380952381,1.7619047619047619,2.142857142857143,32.23974015682787,10.018799384774514,2.2416454840972584,-2.2605690918380783,2.2698941580343868,-2.3795514895047853,7.860782941886756,-0.11681485568397781,2.4153369297918137,3.3085243574754513,575.1319721733935,16.04360559544051,12.4961465756343,13.312643156562027,9.835047079459056,6.687962255579816,8.297127563106217,4.597769958045726,6.050273663666658,3.0999942094007786,3.7117464897412127,2.186108897725572,2.6540196678722086,-1.44,29189.346796534068,17.61112474437628,7.534745166108093,4.800979420340599,125.01447704446446,4.736862953800049,6.730816747499484,5.752853606746789,5.907179729351506,10.118126859033554,0.0,14.247196788612662,0.0,8.417796984328938,0.0,32.046575604766076,23.96854622924601,7.109797541277533,5.687386274683562,22.50194699589117,21.71269286306862,0.0,0.0,0.0,26.689117645233267,24.493377626374286,29.32600418877882,0.0,0.0,4.899909730850478,5.687386274683562,0.0,0.0,38.47119448289462,32.49117024275744,0.0,24.974377382775238,18.19910120538483,0.0,0.0,0.0,83.91,21.778160195131846,13.212334168400758,0.0,6.730816747499484,18.52902952053558,11.126902983393991,12.009707272128011,0.0,32.046575604766076,0.0,9.289612827490412,35.82637329931973,0.0,13.461585411942554,0.0,2.5168291761148907,-1.6737603930461076,5.675763692050894,1.393933767951625,3.838693861803981,-2.956085482804232,0.5,21,1,6,0,0,0,1,0,1,4,1,7,7,0,0,0,1,1.6360999999999999,80.97560000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,2,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CS(=O)(=O)O -155,11.060051965230537,11.060051965230537,0.06054106827916317,-1.1259360040312412,0.54972227371379,276.03499999999997,273.01099999999997,274.95006093600006,88,0,0.337586921327362,-0.26374918219789806,0.337586921327362,0.26374918219789806,1.1176470588235294,1.7058823529411764,2.2941176470588234,35.498261587462814,10.233312790855516,2.216449016774102,-2.1187244640421876,2.2653348119932155,-2.3832626845291043,6.4344758258751105,-0.13519135649972636,2.2250552947399624,2.9662232845887937,655.7146294214089,12.74012249707665,7.885843773635597,9.397701665672507,7.913591357920933,4.131597021412611,4.887525967431066,3.0120660866826015,3.7972306864324348,1.9662525111653741,2.7436823490931173,1.2746861687596107,1.6871895558520371,-1.54,5633.8400062815845,11.931262857488756,4.0414909822656675,1.890487592501707,103.1320559938834,0.0,11.044616722989867,0.0,0.0,0.0,11.814359458703011,20.003580417698224,9.984809465271338,0.0,5.22652571908022,23.20187978046503,6.06636706846161,0.0,15.402497075788958,20.003580417698224,40.703625513851605,0.0,0.0,9.984809465271338,0.0,5.22652571908022,26.82609459255687,0.0,0.0,15.940986615692829,5.687386274683562,0.0,23.20187978046503,22.22886550825759,9.589074368143644,0.0,0.0,16.05117653373295,10.045266627482652,0.0,0.0,102.56,17.501745733386574,9.589074368143644,0.0,25.986253243175483,0.0,0.0,6.06636706846161,0.0,0.0,9.984809465271338,33.61638583001961,0.0,11.41800138573948,28.83029446963971,17.055323444192492,-0.4178086419753082,-2.191427941546988,1.1945061728395063,0.0,0.0,0.0,0.0,17,2,7,0,1,1,1,0,1,5,2,9,1,0,0,0,2,-0.11579999999999979,54.839999999999996,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=C(C(=C(C2=NC(=O)C(=O)N=C21)N(O)O)Cl)Cl -156,13.117215723975214,13.117215723975214,0.034984410539290245,-4.659991207902913,0.6391419553821427,384.35400000000004,372.2580000000001,384.055561504,136,0,0.4346985350091743,-0.23250483825277682,0.4346985350091743,0.23250483825277682,0.9615384615384616,1.5384615384615385,2.0384615384615383,32.22774641604617,10.122545513775648,2.34927615348398,-2.083433392125421,2.329796734275555,-2.0725837520805803,7.903041803549948,-0.14088951775349512,3.002355186183017,2.1606703731576573,1037.8620842789476,19.11251969619286,13.327182377135047,14.143678958062774,12.05368002394561,7.292539787578983,9.183951325637238,5.597340559256377,7.613076133999225,3.649225482723798,4.777695709950489,2.3772624467959433,3.007732959482027,-2.6799999999999993,574866.9522088347,18.121307248264863,6.24061720521542,3.61899907188699,146.1702492108706,0.0,5.817220841045895,15.531181131265964,0.0,0.0,6.176298517443475,0.0,17.490014967148944,18.269926951325495,0.0,0.0,54.59730361615449,11.819220675208399,16.276797745049798,25.979457175028216,9.837253136417502,0.0,9.780484743446223,0.0,11.071781992961249,6.255769183511404,66.10845245204885,0.0,16.944765761229018,0.0,17.56166019069928,0.0,0.0,24.454050911286565,16.013551653860976,5.817220841045895,5.693927994848461,59.49278709167226,0.0,16.944765761229018,0.0,51.96,27.524700489755332,25.979457175028216,0.0,16.276797745049798,5.563451491696996,29.136673324041418,36.39820241076966,0.0,0.0,5.098681808301038,0.0,76.46680443751754,0.0,0.034984410539290245,3.5908390022675736,-0.4284631676744757,-0.5200319559705833,11.091331389745214,-3.630607377719744,0.0,-3.4381900720381524,0.11764705882352941,26,0,4,0,0,0,2,1,3,4,0,9,3,0,0,0,3,4.1007000000000025,87.06980000000003,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,CS(=O)(=O)C1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)F -157,2.3251360544217685,2.3251360544217685,1.313457577475435,1.313457577475435,0.21154764348306734,302.376,288.264,302.109550448,110,0,-0.0014106282190241037,-0.06162863359902265,0.06162863359902265,0.0014106282190241037,0.3333333333333333,0.9166666666666666,1.75,14.168529012770046,9.871306660895655,2.1399609286344594,-2.1576705700114034,2.4253391021354513,-1.8762584428268845,6.374001852305587,1.784548909595008,2.644325853572912,2.1416245100250255,1384.1592859546317,15.672997628507929,13.082903768654765,13.082903768654765,11.915816237971965,8.386751345948129,8.386751345948129,6.585647291443809,6.585647291443809,5.352029123725906,5.352029123725906,4.400177443214921,4.400177443214921,-3.1199999999999983,977787.0822239486,12.32068092181487,4.24031954534488,1.390688418419316,138.81875065830855,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,78.86277189000094,59.928609213109574,0.0,0.0,0.0,53.86224214464796,0.0,0.0,0.0,0.0,0.0,84.92913895846256,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.92913895846256,0.0,53.86224214464796,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.86224214464796,0.0,0.0,84.92913895846256,0.0,0.0,0.0,0.0,13.556173941798946,0.0,0.0,31.110492724867722,0.0,0.0,0.0,0.0,24,0,0,0,0,0,6,0,6,0,0,0,0,0,0,0,6,6.890400000000003,105.15800000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C5=CC=CC6=C5C4=CC=C6 -158,2.329861111111111,2.329861111111111,1.0550547996976567,1.0550547996976567,0.5390244438924732,216.283,204.18699999999995,216.093900384,80,0,-0.008220636524096764,-0.08006843025365055,0.08006843025365055,0.008220636524096764,0.8235294117647058,1.7647058823529411,2.764705882352941,14.122368656404346,9.973897935921073,2.083922668515772,-2.067096021419422,2.147990839394513,-2.1198632413340857,5.620695828739349,1.2040560186503106,2.7752287824533943,2.268287230254143,851.8869282350396,11.24227620818978,9.480609473082808,9.480609473082808,8.432652990377573,6.032527623220829,6.032527623220829,4.625109972348486,4.625109972348486,3.67795272183237,3.67795272183237,2.846489750787839,2.846489750787839,-2.079999999999999,22781.853075159914,9.002669005102042,3.2063738025165103,1.1811919975461747,99.54313346174855,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.626262731271304,44.49834461557335,0.0,0.0,0.0,12.152040213667762,0.0,0.0,0.0,6.4208216229260096,0.0,80.5517455102509,0.0,0.0,10.437299951209736,0.0,0.0,0.0,0.0,6.4208216229260096,10.437299951209736,11.126902983393991,48.55024262443742,0.0,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,32.001502885813466,0.0,0.0,60.702282838105184,0.0,0.0,0.0,0.0,5.489502078609222,2.8939814814814815,0.0,13.142115457294029,9.974400982615267,0.0,0.0,0.058823529411764705,17,0,0,2,0,2,2,0,2,0,0,0,0,0,0,0,4,2.0085800000000003,70.68200000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,2,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C=CC=C2C1=C3C=C4C=CC=CC4=C3C=C2 -159,5.250787037037037,5.250787037037037,1.0312037037037038,1.0312037037037038,0.4394510151137914,142.15699999999995,136.10899999999998,142.041864812,52,0,0.17745375874676986,-0.44882554071821673,0.44882554071821673,0.17745375874676986,0.9090909090909091,1.8181818181818181,2.8181818181818183,16.558734356201736,10.131118049821843,2.212595870839206,-1.8852676043949668,2.4949506886389368,-1.6303202681872415,5.941013924315328,0.6530924847024215,2.826469234824704,2.5608132454781405,431.8208649402128,7.2591485450643365,5.872349905601618,5.872349905601618,5.449489742783178,3.6462821621764485,3.6462821621764485,2.716020769941738,2.716020769941738,2.0138263504128697,2.0138263504128697,1.3964482570682606,1.3964482570682606,-1.4999999999999998,1195.5964863308498,5.189981096408317,1.5612244897959184,0.5982923781757601,64.22078172720983,4.736862953800049,0.0,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.33183534230805,11.452591282926406,5.386224214464796,0.0,4.736862953800049,10.772448428929591,0.0,0.0,0.0,0.0,0.0,36.39820241076966,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,0.0,0.0,0.0,0.0,36.39820241076966,0.0,10.772448428929591,0.0,12.53,0.0,0.0,0.0,0.0,0.0,11.49902366656781,10.772448428929591,0.0,18.19910120538483,18.19910120538483,4.736862953800049,5.250787037037037,0.0,0.0,2.4803240740740744,0.0,2.0896296296296297,12.345925925925926,0.0,0.0,0.0,0.0,11,0,1,0,1,1,2,0,2,1,0,1,0,0,0,0,3,2.945500000000001,44.02200000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=CC3=C2O3 -160,12.946203703703704,12.946203703703704,0.21240740740740716,-0.21240740740740716,0.5570772518908732,147.15199999999996,141.10399999999998,147.048427412,54,0,0.13209466880893808,-0.25615633934850457,0.25615633934850457,0.13209466880893808,1.0909090909090908,2.0,2.8181818181818183,19.142172081351905,10.193392715148528,1.9640666266500217,-1.9453926355629274,2.1300627730919874,-1.797060570797408,5.7806269801906085,0.6393581154368253,2.055950140473121,2.91316116360486,378.7244463345713,7.68179827587471,5.78927968364694,5.78927968364694,5.377010097711745,3.3701466611195263,3.3701466611195263,2.309923999141817,2.309923999141817,1.592481051055684,1.592481051055684,1.0658043450977803,1.0658043450977803,-1.4400000000000002,505.7637345563877,6.281705693296602,2.307781065088758,0.9628169838700912,63.498251035104914,0.0,5.817220841045895,0.0,0.0,0.0,0.0,4.9839785209472085,4.39041504767482,0.0,0.0,6.06636706846161,24.26546827384644,11.583067786077873,5.516700717616262,4.39041504767482,10.902924932081056,0.0,4.9839785209472085,0.0,0.0,0.0,42.34589975496702,0.0,0.0,0.0,4.39041504767482,0.0,0.0,4.9839785209472085,0.0,5.817220841045895,0.0,36.52867891392113,0.0,10.902924932081056,0.0,12.89,0.0,4.39041504767482,0.0,5.817220841045895,10.902924932081056,0.0,6.06636706846161,30.462311845459517,0.0,4.9839785209472085,0.0,12.946203703703704,0.0,4.002037037037037,0.5787037037037039,0.7013888888888891,-0.21240740740740716,8.329537037037037,1.654537037037037,0.0,0.0,0.0,11,0,1,0,0,0,1,1,2,1,0,2,0,0,0,0,2,2.3739,41.701000000000015,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C=CC=N2)C(=C1)F -161,10.490462962962962,10.490462962962962,0.2777777777777781,-0.9004629629629626,0.4405066169986177,143.18599999999998,130.08199999999997,143.094628656,58,0,0.12894054836278374,-0.5438947259038907,0.5438947259038907,0.12894054836278374,1.6,2.2,2.4,16.368992303570487,10.19906659733804,2.340612771373374,-2.3128790281294336,2.204935944288938,-2.5265869757514055,5.69516186320008,-0.8952945654171486,2.0805849989395027,2.683015292322258,153.68509654639362,7.776020881938894,6.462380789176953,6.462380789176953,4.538510687364535,3.574025562286454,3.574025562286454,3.479309785470493,3.479309785470493,2.3277978019988694,2.3277978019988694,1.600679155530036,1.600679155530036,-0.5700000000000001,166.44679991516023,7.536044538706258,2.234974333040861,1.1379826290476314,60.84863356971843,14.384095436607153,6.041840829147961,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,26.609405659218805,14.384095436607153,5.969305287951849,0.0,0.0,0.0,18.88348407499998,20.640100371266954,0.0,0.0,0.0,5.106527394840706,0.0,0.0,0.0,37.13427734606139,4.794537184071822,0.0,12.841643245852019,0.0,0.0,0.0,0.0,40.129999999999995,5.969305287951849,9.901064578912528,0.0,6.041840829147961,4.483030857694624,19.386399651764595,0.0,0.0,14.09534396535438,0.0,0.0,0.5856481481481481,0.0,10.490462962962962,10.490462962962962,0.0,-0.9004629629629626,-0.2777777777777781,1.77875,0.9569907407407408,3.8759259259259258,0.8571428571428571,10,0,3,0,1,1,0,0,0,2,0,3,1,0,1,1,1,-1.0248999999999988,35.00439999999999,1,0,0,0,0,0,0,0,1,1,1,1,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,C[N+]1(CCCC1C(=O)[O-])C -162,12.017367262487905,12.017367262487905,0.07602708585378881,-0.9859294603313222,0.5702119010261512,433.63300000000027,390.2890000000002,433.319208856,176,0,0.32246925725882997,-0.47993044761757003,0.47993044761757003,0.32246925725882997,1.0,1.7096774193548387,2.4516129032258065,16.366777347095013,9.44110615601462,2.600168830588845,-2.608746948918746,2.6791423255664744,-2.5375983344360056,5.805033387420002,-0.13760965135946593,3.0794925163630675,1.3985935783405754,694.8944483851228,22.38854057813175,19.737657030493594,19.737657030493594,14.647538151080287,12.814106352671018,12.814106352671018,11.99989834833226,11.99989834833226,10.661838764657805,10.661838764657805,9.03324888601911,9.03324888601911,-1.1,8544510.83103427,23.071459982816123,8.683017666289693,4.16015902729564,187.30085316171542,15.529843393687743,6.544756405912575,0.0,5.907179729351506,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,20.771211599071872,110.54563344502203,6.4208216229260096,6.103966387748303,19.802129157825057,11.876485017303356,0.0,5.316788604006331,46.33741721576192,97.50421583900629,6.544756405912575,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,34.73826260064564,9.589074368143644,46.33741721576192,91.40024945125799,0.0,0.0,0.0,0.0,86.63000000000001,5.969305287951849,14.69560176298435,0.0,18.555902523012385,35.00452070020375,37.01618300726221,44.94575136048208,0.0,0.0,26.088000203078202,5.106527394840706,0.0,0.0,22.682855168372818,21.49358792126925,0.810426589853066,3.2336504924260074,0.0,12.315871780191054,7.130274714554471,0.0,0.9230769230769231,31,3,5,4,0,4,0,0,0,3,3,5,6,4,0,4,4,4.623300000000004,120.26730000000009,1,1,1,0,0,0,0,0,1,1,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C -163,13.178443057013133,13.178443057013133,0.034458269304047606,-1.731810890602863,0.19910962397563353,576.5510000000004,544.2950000000004,576.1842910839999,222,0,0.22905558077303514,-0.50796621300409,0.50796621300409,0.22905558077303514,0.8048780487804879,1.4634146341463414,2.1463414634146343,16.70641229228321,9.81668477890787,2.4460505628636136,-2.388708835903093,2.4695172399814265,-2.578322261892189,5.79232589835043,-0.2679178860667424,2.932928582004144,1.581720138343414,1405.1959630478552,29.747829707654912,22.06366130453954,22.06366130453954,19.36598885610209,13.073768231123466,13.073768231123466,10.590623495509607,10.590623495509607,7.6368248080334356,7.6368248080334356,5.160638746293182,5.160638746293182,-3.4299999999999997,978113802.9657462,29.075759419105147,11.097652403893056,5.327886738668059,232.91804622199953,59.479958957179136,59.44652090362906,16.938549644058888,12.039538562619118,0.0,0.0,4.794537184071822,0.0,0.0,0.0,6.923737199690624,43.52793314262446,17.696185628620217,12.207932775496605,59.479958957179136,0.0,0.0,0.0,5.917906046161393,75.39005385362887,0.0,46.62152998674202,0.0,45.64544515427849,14.90251629950064,0.0,22.99804733313562,0.0,95.97397699004729,4.736862953800049,5.917906046161393,20.268296022307258,45.60989053189483,0.0,22.647397821142874,0.0,219.73999999999995,77.96747793595136,45.64675634279746,0.0,40.567243110636696,0.0,6.06636706846161,37.255572541998674,6.923737199690624,0.0,0.0,18.627739798453494,23.072819523093138,0.0,13.178443057013133,82.32519860757513,-0.794547555018333,-1.8824720308941625,7.909449427898479,-12.104927489852974,3.1293697935189124,0.0,0.4642857142857143,41,8,13,2,2,4,1,0,1,13,8,13,5,1,1,2,5,-0.10100000000000026,139.56639999999996,0,6,6,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CC(C(C(C1O)O)O)OC2=CC(=O)C3=C(C(=C(OC3=C2)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)C)O)O)O)O -164,10.467450160619803,10.467450160619803,0.24649754346182928,-1.1423030045351474,0.7281977783412908,270.332,252.18799999999993,270.136827816,104,0,0.11894140080670271,-0.3929830381917671,0.3929830381917671,0.11894140080670271,1.45,2.3,3.1,16.330925865618735,9.786928389531846,2.3870652768061547,-2.424563968183881,2.407829248249876,-2.5200575856142033,5.980312015962966,-0.007802703679604375,2.8531913903678396,1.988319706173529,718.3352137115008,13.905412915006313,11.427062745197274,11.427062745197274,9.611103545866902,6.967775886104816,6.967775886104816,6.038452633375182,6.038452633375182,4.623979172858062,4.623979172858062,3.694926040731581,3.694926040731581,-1.6199999999999997,66262.5168499027,12.145898556216041,3.945170910885117,1.5265472177233095,116.88880082277203,15.19703331062862,5.601050810983688,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,12.13273413692322,42.31088829436195,29.686365738754667,6.606881964512918,10.213054789681411,16.476029462150326,0.0,9.883888251797686,0.0,18.063713263057657,20.199310353102682,41.59886786722578,0.0,0.0,0.0,0.0,0.0,0.0,51.93914503471343,6.4208216229260096,0.0,11.126902983393991,30.471964883831784,0.0,16.476029462150326,0.0,59.49000000000001,5.601050810983688,10.213054789681411,0.0,12.648722793660879,6.544756405912575,17.51062687061154,16.513127197858786,0.0,19.19005915797268,28.21346596033398,0.0,0.0,0.0,5.46074822058453,21.20289485701688,3.633695200302344,0.0,6.4924644116906025,4.897686208742757,0.21917635109599387,2.01000141723356,0.375,20,3,4,1,1,2,1,1,2,3,3,4,1,0,0,0,4,1.1447999999999998,78.43330000000002,0,2,1,0,0,1,1,0,0,0,0,0,0,1,0,1,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)(CO)O -165,10.368371126228269,10.368371126228269,0.3056481481481479,-1.1349999999999991,0.5346785959877314,185.139,178.08299999999997,185.043655704,70,0,0.3456972435785838,-0.4783330358391031,0.4783330358391031,0.3456972435785838,1.8461538461538463,2.4615384615384617,2.923076923076923,16.630329863037723,10.546412924166633,2.186742221123893,-1.9733733452885123,2.1212709841926705,-2.1187327640222526,5.666432661376194,-0.3916786437593424,2.3168771022182053,3.0820042554578757,356.7613793632952,10.008071689507773,6.798056303767595,6.798056303767595,6.019744507803581,3.403961686604024,3.403961686604024,2.4006047512029287,2.4006047512029287,1.5144628985378776,1.5144628985378776,0.932686738179764,0.932686738179764,-1.92,766.886320834226,9.170252707581227,3.2141055914457572,1.8077006447529766,72.7737409259825,15.22084566360628,6.196843571613076,12.369160903912501,0.0,0.0,11.787168065786878,0.0,9.77851570501903,4.567099647791355,0.0,0.0,4.923311048817671,6.923737199690624,0.0,14.824375627730198,11.787168065786878,0.0,9.551078168738563,0.0,13.4684936056032,0.0,22.135566338378577,0.0,0.0,0.0,5.817862777835028,0.0,0.0,25.550221900348788,11.339293589984397,17.038055468456196,5.824404497999927,6.196843571613076,0.0,0.0,0.0,98.26,17.437372742682093,14.908855452837393,0.0,5.817862777835028,5.824404497999927,10.763943219404432,6.923737199690624,0.0,0.0,4.9839785209472085,5.106527394840706,1.0300925925925926,0.0,23.67596371882086,18.81311035525321,0.0,-1.1266666666666654,0.0,1.0399537037037037,1.0675462962962963,0.0,0.3333333333333333,13,1,7,0,0,0,0,1,1,5,1,7,3,0,0,0,1,0.18431999999999987,41.25420000000001,1,0,0,0,0,2,0,0,1,1,1,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=NC=C(N1CC(=O)O)[N+](=O)[O-] -166,10.892227256884873,10.892227256884873,0.06234731314727693,-0.11912404706551549,0.38866684088033226,426.72900000000027,376.3290000000002,426.38616621999995,176,0,0.05937485963005114,-0.392562007867181,0.392562007867181,0.05937485963005114,0.7741935483870968,1.4838709677419355,2.193548387096774,16.268369122324547,9.311502139751122,2.692068010780664,-2.734162113309982,2.7641481791045273,-2.6674253329420408,5.208371366077719,-0.2514769173733268,2.693232375139605,1.5435586659453888,766.373367753738,22.612519696192862,21.68948980368974,21.68948980368974,14.311785155018255,13.669483798370326,13.669483798370326,14.67101984449105,14.67101984449105,13.569868743020395,13.569868743020395,11.377032019080024,11.377032019080024,-0.3,6349042.160548355,22.490148576933613,6.639614437819074,2.6518961887705403,192.39804729769685,5.106527394840706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.61820061150212,120.872698807051,0.0,6.103966387748303,5.106527394840706,0.0,0.0,0.0,56.66448257779086,118.77834301484276,0.0,12.152040213667764,0.0,0.0,0.0,0.0,0.0,0.0,11.210493782589008,0.0,56.66448257779086,112.67437662709446,12.152040213667764,0.0,0.0,0.0,20.23,0.0,5.106527394840706,0.0,11.518956857145081,33.495773969909905,24.17453976141019,63.36049913640337,0.0,0.0,55.04509608143286,0.0,0.0,0.0,0.0,10.892227256884873,3.4330159544623378,3.878675095280433,0.0,13.154774250558864,22.55797410948016,0.0,0.9333333333333333,31,1,1,5,0,5,0,0,0,1,1,1,0,5,0,5,5,8.02480000000001,130.64980000000006,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C -167,10.620096371882086,10.620096371882086,0.3924074074074071,-0.3924074074074071,0.4868669837248552,151.165,142.093,151.063328528,58,0,0.24705719557005815,-0.2809345692086815,0.2809345692086815,0.24705719557005815,1.3636363636363635,1.9090909090909092,2.3636363636363638,16.510396104271173,10.296884781637633,2.0442788034066983,-2.105084588109365,2.0930996831916726,-2.2281842619155854,5.882480830032301,-0.1209822045780601,2.0456060352867365,2.851177890164404,245.52878773918388,8.267584713501616,6.18942682741191,6.18942682741191,5.215214055163271,3.2620213432548493,3.2620213432548493,2.166370593711215,2.166370593711215,1.2990348732736043,1.2990348732736043,0.7510004427298367,0.7510004427298367,-1.35,335.4793897870248,7.753626943005183,3.1634277992157354,1.782313713613438,64.8309153702113,0.0,0.0,0.0,5.907179729351506,0.0,0.0,10.001790208849112,0.0,5.063217724965349,0.0,18.19910120538483,12.13273413692322,6.923737199690624,5.687386274683562,10.001790208849112,11.594566004035068,0.0,0.0,0.0,6.923737199690624,5.063217724965349,30.33183534230805,0.0,0.0,5.063217724965349,5.687386274683562,0.0,0.0,11.114432754128796,4.794537184071822,0.0,6.923737199690624,30.33183534230805,0.0,0.0,0.0,40.540000000000006,5.907179729351506,4.794537184071822,0.0,0.0,10.750603999648911,0.0,6.923737199690624,24.26546827384644,6.06636706846161,0.0,5.20725302477729,0.0,0.0,10.620096371882086,9.692685185185185,0.4861111111111114,-0.3924074074074071,8.628236961451247,0.0,1.2986111111111112,0.0,0.125,11,1,3,0,0,0,1,0,1,2,1,3,1,0,0,0,1,1.4286999999999999,41.38850000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)N(C1=CC=CC=C1)O -168,12.760159025578396,12.760159025578396,0.14419493672379602,-0.6067262954564543,0.473153274758502,461.6500000000003,422.3380000000003,461.304227488,182,0,0.24306503207696253,-0.35721177785851893,0.35721177785851893,0.24306503207696253,1.0,1.6470588235294117,2.264705882352941,16.16490642101306,9.841229997375502,2.3382258876215833,-2.286384713395796,2.3582386530593547,-2.608556597264469,5.973877437292662,-0.1357866602259587,3.1319103986303376,2.220092211589598,1171.6874734291964,25.206377823327532,21.686375590001298,21.686375590001298,15.922759838123827,12.104678373831707,12.104678373831707,10.548640640062654,10.548640640062654,6.5808671797865745,6.5808671797865745,4.357499196516003,4.357499196516003,-3.0799999999999987,22403071.846618578,25.541300726825522,10.041740939349113,5.5176682367352194,203.3341407917969,15.617555728959871,12.083681658295921,0.0,11.814359458703011,0.0,0.0,9.589074368143644,0.0,0.0,6.578935683598497,49.28811084848303,70.21705078785773,28.43266501925231,0.0,9.589074368143644,22.71728439078407,0.0,15.617555728959871,0.0,85.2272973943051,0.0,70.47022167110134,0.0,0.0,10.633577208012662,0.0,0.0,0.0,28.88201963794614,34.26652970631845,0.0,70.8504428677738,48.08593920116189,0.0,10.902924932081056,0.0,73.99000000000001,12.083681658295921,9.589074368143644,0.0,17.22934992809979,6.4208216229260096,35.001947664478536,22.273112043532528,6.923737199690624,6.076020106833881,88.02368896129308,0.0,0.0,0.0,28.787651859126928,6.831812620250121,7.886908575707886,-0.2946888163744217,3.39866549196901,8.515712687693433,18.45727091496038,0.0,0.4482758620689655,34,3,5,0,1,1,1,1,2,2,3,5,8,0,1,1,3,5.194500000000005,141.03109999999992,0,0,0,0,0,1,1,0,0,0,2,2,0,0,0,0,3,0,0,0,0,1,0,0,0,0,5,2,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C(=O)NC(C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C -169,11.755078813932979,11.755078813932979,0.03147648179642237,-4.679195660283884,0.21772485266231062,358.35300000000007,335.16900000000004,358.09635870600005,130,0,0.4690969947516585,-0.38261215312891605,0.4690969947516585,0.38261215312891605,1.2727272727272727,1.8636363636363635,2.3636363636363638,32.11686875405522,9.86861839224791,2.353890844559809,-2.2870062120323205,2.38336408036389,-2.461472683485717,7.7978002900632335,-0.1365432161559586,2.4092751553768044,4.237095309328571,426.6636364218623,17.388905057061258,12.481945314477608,14.27079969647744,9.993017709261709,6.528062284055508,8.690814559429406,5.269718909209128,6.956285295898396,2.678569872005975,3.3676254776443306,1.3638903220872836,1.9766028914668257,-0.64,26465.887581814197,21.36,9.488029505789955,9.392039163583025,134.01236456307097,25.526927808358316,6.103966387748303,0.0,11.814359458703011,0.0,7.822697123132171,14.11282152985546,4.565048284931329,12.628789148012991,0.0,13.847474399381248,0.0,30.67817851089473,6.606881964512918,33.571220415132444,32.265845729848174,0.0,10.633577208012662,5.41499046939678,26.37226241005556,25.449248383084857,0.0,0.0,0.0,10.633577208012662,0.0,0.0,20.451486271145164,58.260924829881816,18.67786981478679,5.41499046939678,20.268296022307258,0.0,0.0,0.0,0.0,145.19,31.855715674141678,19.260650047915675,0.0,18.87275775819009,12.297610012659364,0.0,13.847474399381248,0.0,0.0,27.78611351773747,9.78682320550495,14.951579467893952,3.9326282596029634,40.31574320443935,14.834582278216613,-1.208838252396153,-0.5007964407104265,0.0,-1.4948103619019626,2.793551949583991,-4.679195660283884,0.8181818181818182,22,5,9,0,0,0,0,0,0,6,6,11,10,0,0,0,0,-0.9648999999999996,82.2733,0,1,1,0,0,0,0,0,0,0,2,2,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O -170,11.897277966742251,11.897277966742251,0.12704743008314434,-1.3641666666666665,0.5223551142301496,513.6550000000002,472.32700000000034,513.2970106119099,204,0,0.19366098692513195,-0.549852214088493,0.549852214088493,0.19366098692513195,1.1081081081081081,1.7297297297297298,2.2972972972972974,16.375004658189255,9.600086716441567,2.8231690958125157,-2.6772612686642248,2.710823033636447,-2.8251612149724363,5.765951657802784,-1.038929743243996,3.2609902291714334,2.414444239393892e-07,1062.231517810134,27.024215068523322,22.540285218442786,22.540285218442786,17.49901331661833,13.973582872780757,13.973582872780757,12.293501931931228,12.293501931931228,11.222822832853709,11.222822832853709,9.63574908157647,9.63574908157647,-2.1599999999999997,181742916.19996133,26.44724342704655,8.954696986827974,3.1816112497358757,219.03136517237567,34.91509367835694,6.041840829147961,6.22790117073487,0.0,0.0,0.0,4.483030857694624,0.0,0.0,0.0,45.89405000414732,30.389367852172015,61.186936263762036,30.14739492135358,34.49821480520109,17.625996850587264,0.0,0.0,29.589530230806965,89.25061580579036,18.492338119440245,29.828919765543436,0.0,0.0,15.11296452053189,5.687386274683562,0.0,0.0,70.68451465779656,15.004064837540422,29.589530230806965,58.94168678216353,24.26546827384644,0.0,0.0,0.0,123.96000000000001,23.774422668226485,30.015183947506465,0.0,17.746858027879952,35.87924062592806,30.290252132385227,31.519133788687814,0.0,0.0,50.060524386755354,0.0,0.8729946145124718,0.0,22.563954081632655,43.645287540942306,2.5580358980011764,-3.5372908268245578,9.973615703997648,3.8367289462081127,8.102680041152263,2.233994000377929,0.7241379310344828,37,2,8,1,5,6,1,0,1,7,2,8,6,1,4,5,7,0.23770000000000313,133.656,2,2,2,0,0,0,0,0,2,2,2,2,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O.CC(C(C)C(=O)[O-])C(=O)[O-] -171,11.897277966742251,11.897277966742251,0.12704743008314434,-0.27129062736205634,0.8047940666112651,369.52900000000005,336.2650000000001,369.25365471609,146,0,0.19366098692513195,-0.39155713840027206,0.39155713840027206,0.19366098692513195,1.1851851851851851,1.962962962962963,2.7037037037037037,16.302232714958276,9.600086716629459,2.8229545202103585,-2.6772612480702835,2.7105812822461375,-2.825161214656921,5.663852295678559,-1.0389293491477285,3.055258712753916,1.6176312927639247,798.3379565106194,18.714813991764817,16.75259151820808,16.75259151820808,13.03491170148058,11.091702150950818,11.091702150950818,10.078080475283901,10.078080475283901,9.729252785086764,9.729252785086764,9.227500791112604,9.227500791112604,-1.1,2935810.318120089,16.818276934678103,5.082575105148995,1.5129998458937635,161.92436962798726,15.11296452053189,6.041840829147961,6.22790117073487,0.0,0.0,0.0,4.483030857694624,0.0,0.0,0.0,32.046575604766076,30.389367852172015,37.41251359553556,30.14739492135358,14.696085647376036,5.687386274683562,0.0,0.0,17.75371813848418,75.40314140640912,18.492338119440245,29.828919765543436,0.0,0.0,4.899909730850478,5.687386274683562,0.0,0.0,58.745904081892846,5.41499046939678,17.75371813848418,45.09421238278229,24.26546827384644,0.0,0.0,0.0,43.7,0.0,10.213054789681411,0.0,17.746858027879952,35.87924062592806,30.290252132385227,17.671659389306566,0.0,0.0,50.060524386755354,0.0,0.8729946145124718,0.0,2.478028155706727,23.55936161501638,2.5580358980011764,1.1817832472495162,9.973615703997648,3.8367289462081127,5.555457818930041,2.233994000377929,0.7391304347826086,27,2,4,1,5,6,1,0,1,3,2,4,3,1,4,5,7,2.4793000000000016,105.31400000000006,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O -172,10.181851851851853,10.181851851851853,0.8217592592592593,-1.0741666666666665,0.6049369480146904,146.142,136.06199999999998,146.0579088,58,0,0.3065750274311134,-0.48101494988337334,0.48101494988337334,0.3065750274311134,1.0,1.2,1.3,16.374467248155963,9.96665839733275,2.242136783622637,-2.0882504172176164,2.0964552936418204,-2.241739742633226,5.787137766498009,-0.1517251661731157,1.8406191515407482,4.069511908932011,133.82680599646991,8.309401076758503,5.865624310306894,5.865624310306894,4.464101615137754,2.920846026866032,2.920846026866032,2.2538256051673584,2.2538256051673584,1.5290551121306177,1.5290551121306177,0.4277309429819106,0.4277309429819106,-1.06,106.7559107893634,8.94,3.195249674976354,2.0459627217095737,58.47547330429214,10.213054789681411,0.0,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,13.847474399381248,0.0,0.0,11.835812092322787,19.802129157825057,11.938610575903699,0.0,0.0,11.835812092322787,13.847474399381248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.15166536558511,9.589074368143644,11.835812092322787,13.847474399381248,0.0,0.0,0.0,0.0,74.6,23.774422668226485,9.589074368143644,0.0,0.0,0.0,0.0,13.847474399381248,0.0,0.0,0.0,10.213054789681411,0.0,0.0,20.363703703703706,16.675925925925924,0.0,-3.7918518518518516,0.0,0.0,2.752222222222222,0.0,0.6666666666666666,10,2,4,0,0,0,0,0,0,2,2,4,3,0,0,0,0,0.42779999999999985,33.59959999999999,2,0,0,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C(C)C(=O)O)C(=O)O -173,9.731167856439958,9.731167856439958,0.010202507072339051,-0.010202507072339051,0.24718686030633089,318.5009999999999,284.229,318.25588032799993,130,0,0.16016303079824057,-0.5042528288848928,0.5042528288848928,0.16016303079824057,0.782608695652174,1.391304347826087,2.0869565217391304,16.30335266104076,10.03548858604535,2.0422581163668365,-2.0543922970155477,2.288754809275146,-1.8719896827069742,5.437079057637312,0.39832654771625087,2.553633419359247,1.9355428145036915,437.4677518799566,16.75286608774019,14.76645991118662,14.76645991118662,11.253218857624056,9.401720617397132,9.401720617397132,6.412050954411985,6.412050954411985,4.306203430256481,4.306203430256481,2.812153954468556,2.812153954468556,-1.44,132934.4949115843,19.60638218923933,13.040795552207449,9.324394244198169,141.80439930765388,10.213054789681411,0.0,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.73344128783766,50.15474829771467,0.0,0.0,10.213054789681411,0.0,0.0,0.0,0.0,83.97359667480276,0.0,35.91459291074959,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,10.213054789681411,6.4208216229260096,0.0,83.11622654357375,30.351141419052592,0.0,0.0,0.0,40.46,0.0,10.213054789681411,0.0,11.49902366656781,0.0,18.405094737549014,70.27458329772173,6.06636706846161,6.06636706846161,19.075777413358384,0.0,0.0,0.0,0.0,19.178679202986032,0.8574132725494734,0.04218072567049269,5.203864989779721,19.46559996789158,2.252261841122704,0.0,0.6190476190476191,23,2,2,0,0,0,1,0,1,2,2,2,13,0,0,0,1,6.507500000000007,99.07660000000006,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)O -174,10.965895490512164,10.965895490512164,0.06715566661388239,-0.06715566661388239,0.20029796736359678,308.506,272.21799999999996,308.271530392,128,0,0.30500183885636434,-0.4689954278205915,0.4689954278205915,0.30500183885636434,0.8181818181818182,1.3181818181818181,1.8636363636363635,16.522954324318405,10.07779704171865,2.1877255906180473,-1.9991239798021305,2.383368463373813,-1.985093524765916,5.684647609285896,-0.14025097596608027,3.2750448999907404,1.8390865101913765,330.5989455899312,16.04575930655364,14.923098298725943,14.923098298725943,10.774386907679233,9.541370315080641,9.541370315080641,6.745549995576001,6.745549995576001,4.721008608235765,4.721008608235765,3.1025549405280595,3.1025549405280595,-0.79,129151.39563113484,19.257147571900045,12.72422864202308,10.023088501647646,137.25278434520231,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,69.43651924323724,38.524929737556064,6.4208216229260096,7.109797541277533,9.53140013787187,5.969305287951849,0.0,0.0,0.0,103.2360615435808,7.109797541277533,11.146209060138535,0.0,0.0,0.0,0.0,0.0,0.0,13.079102829229383,9.53140013787187,0.0,103.2360615435808,11.146209060138535,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,5.969305287951849,6.4208216229260096,6.4208216229260096,90.58047863931569,11.146209060138535,0.0,11.660600153490673,0.0,4.643870739204093,0.0,10.965895490512164,0.0,3.545649748880269,-0.06715566661388239,0.0,19.16678682312138,2.278202357111488,1.4667505077844885,0.85,22,0,2,1,0,1,0,0,0,2,0,2,15,0,0,0,1,6.341000000000007,93.97100000000007,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,CCCCCCCCC1=C(C1)CCCCCCCC(=O)OC -175,11.94428335222978,11.94428335222978,0.1883564814814811,-1.4069897959183677,0.571226003390253,295.247,282.143,295.069201756,112,0,0.336000018326781,-0.4812292557834712,0.4812292557834712,0.336000018326781,1.0,1.5714285714285714,2.0476190476190474,16.373850113395417,10.056936459620786,2.234152598288974,-2.1399393917842087,2.0959273697505982,-2.4112618295774904,6.052157522802246,-0.1400902898878561,2.420215330643605,2.896456367922005,581.637437038876,15.991199352633215,10.775598856676552,10.775598856676552,9.824274960443894,5.903819193614052,5.903819193614052,4.147435262488833,4.147435262488833,2.6523979353237284,2.6523979353237284,1.6288026368679962,1.6288026368679962,-2.9000000000000004,30942.453002278493,16.15524861878453,7.035588323994857,4.604304389414391,118.56464976064441,20.63637078852845,6.041840829147961,0.0,0.0,5.907179729351506,17.90791586385555,9.589074368143644,9.589074368143644,0.0,0.0,12.13273413692322,18.553555759849232,6.4208216229260096,11.126902983393991,34.4977309208094,23.815095593207054,0.0,5.316788604006331,0.0,18.88348407499998,0.0,35.392371257240434,0.0,0.0,5.316788604006331,0.0,0.0,0.0,45.176518606877124,9.589074368143644,0.0,33.55762059738966,24.26546827384644,0.0,0.0,0.0,141.0,36.27775804528102,19.178148736287287,0.0,17.547724606320003,0.0,0.0,24.26546827384644,0.0,0.0,5.316788604006331,15.319582184522117,0.0,0.0,44.34698890553824,28.543496019556176,-0.4546774481397491,-4.789082446250104,3.9192778982447978,-0.7326695956160243,0.0,0.0,0.23076923076923078,21,4,8,0,0,0,1,0,1,4,4,8,7,0,0,0,1,0.43259999999999993,69.16110000000003,2,0,0,0,1,0,0,0,3,3,4,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O -176,10.101356607457799,10.101356607457799,0.7942417800453518,-0.8417867640883514,0.6094202746465475,262.308,248.19599999999994,262.099379688,98,0,0.10904940347268115,-0.38594924865964475,0.38594924865964475,0.10904940347268115,0.8,1.6,2.5,16.327050128724355,9.888475535450183,2.222966062468987,-2.222575657725249,2.3399373883722885,-2.187824849211062,6.0796623003489625,0.04708833643497718,2.4954581027651104,2.092382820500045,848.5358923439028,13.689869965382485,10.822630421275429,10.822630421275429,9.737183443017884,6.736482458775786,6.736482458775786,5.283506008123399,5.283506008123399,4.063691093577283,4.063691093577283,2.981061503194491,2.981061503194491,-2.1599999999999993,67537.07809323494,11.648864541465732,4.16779475265776,1.5899710116602401,116.14753395923236,10.213054789681411,12.207932775496605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.55024262443742,44.804533978176394,0.0,0.0,10.213054789681411,27.620916964693063,0.0,0.0,0.0,12.207932775496605,0.0,65.73385963792076,0.0,0.0,0.0,0.0,0.0,0.0,16.317021177429716,0.0,0.0,17.230869371142294,54.60695665452676,0.0,27.620916964693063,0.0,40.46,12.207932775496605,10.213054789681411,0.0,0.0,0.0,16.513127197858786,16.158672643394386,6.076020106833881,24.27512131221871,30.33183534230805,0.0,0.0,0.0,0.0,24.514537915487594,1.7726242441421018,0.0,16.514667803837177,1.8648367031997986,0.0,0.0,0.1111111111111111,20,2,2,1,0,1,3,0,3,2,2,2,0,0,0,0,4,3.414100000000002,81.45460000000003,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC(C4O)O)C=C32 -177,9.57408524059047,9.57408524059047,0.31262886327370487,0.31262886327370487,0.34601477713630147,244.29299999999998,232.19699999999995,244.088815004,90,0,0.11571725230172351,-0.5079435187979414,0.5079435187979414,0.11571725230172351,0.5263157894736842,1.2105263157894737,2.0,16.25466445793127,9.981312791189351,2.0284370809021386,-2.0637119680707747,2.3046353107294664,-1.7927573960651073,6.117459062417766,0.4759719629283169,2.444695577745275,2.2224786767238656,922.3919838784873,12.819626477379407,10.298066556585844,10.298066556585844,9.309663088089318,6.354375079554401,6.354375079554401,4.891495912001344,4.891495912001344,3.6856304839702316,3.6856304839702316,2.7419062386826396,2.7419062386826396,-2.539999999999999,43395.79120055638,10.388746241004553,3.7246081607426555,1.55360149221378,110.27063046689861,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.46456947923127,56.582813560635216,0.0,0.0,5.106527394840706,32.31734528678877,0.0,0.0,0.0,0.0,0.0,66.73003775307771,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,5.106527394840706,0.0,0.0,0.0,66.73003775307771,0.0,32.31734528678877,0.0,20.23,0.0,5.106527394840706,0.0,0.0,5.749511833283905,5.386224214464796,26.93112107232398,6.06636706846161,12.13273413692322,48.53093654769288,0.0,0.0,0.0,0.0,16.796888318611803,0.0,0.31262886327370487,22.557149484781156,0.0,0.0,0.0,0.0,19,1,1,0,0,0,4,0,4,1,1,1,0,0,0,0,4,4.851800000000003,80.62480000000004,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C=CC(=C4)O -178,7.358277168892249,7.358277168892249,0.5193163685227178,0.5193163685227178,0.578165378906081,182.226,172.146,182.08439832,68,0,0.05397782181943882,-0.3009113790947928,0.3009113790947928,0.05397782181943882,0.5,0.7857142857142857,1.0714285714285714,14.38710554885765,9.98508474634715,2.0217639804215746,-2.06785170892825,2.165498999712916,-1.9578673485576086,6.048412215312082,1.4720549439490511,2.205240910842297,2.3470966978325434,364.94218780453303,9.966255326250886,7.618802153517008,7.618802153517008,6.7540201954234895,4.392734410091838,4.392734410091838,3.154700538379252,3.154700538379252,2.1031336922528348,2.1031336922528348,1.325355914475057,1.325355914475057,-1.96,2046.4635652616516,8.629973277127478,3.4195064921018083,1.6890690083365993,82.66463881674208,10.818567211583044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.304080427335524,35.45028948747406,0.0,11.423370005541404,0.0,11.423370005541404,10.818567211583044,0.0,0.0,0.0,0.0,59.75436991480958,0.0,0.0,0.0,0.0,0.0,0.0,11.423370005541404,0.0,10.818567211583044,0.0,59.75436991480958,0.0,0.0,0.0,47.7,0.0,0.0,0.0,0.0,11.423370005541404,11.146209060138535,0.0,24.304080427335524,24.304080427335524,0.0,10.818567211583044,0.0,0.0,0.0,14.716554337784498,3.2071512555639545,0.0,0.0,14.742961073318217,0.0,0.0,0.0,14,2,2,2,0,2,0,0,0,2,2,2,0,0,0,0,2,2.57454,59.03939999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=N)C=CC1=C2C=CC(=N)C=C2 -179,2.300925925925926,2.300925925925926,0.0,0.0,0.41932883280132194,362.06499999999994,347.953,359.94728726799997,92,0,0.2770912753824602,-1.0,1.0,0.2770912753824602,0.7058823529411765,1.1176470588235294,1.5294117647058822,79.90500045806627,10.165328768174975,2.2682088556073032,-2.0752941454961573,2.112510984637959,-2.997,5.455685148918527,-0.7944682642261994,2.2893269058399452,8.533332520296375e-07,445.93677424984173,9.380468888623982,9.183371852908472,12.355364931137881,6.949489742783179,4.923417176217583,4.923417176217583,3.558545534278828,3.558545534278828,2.725529657382498,2.725529657382498,2.023116257191114,2.023116257191114,-0.78,3408.8077627956786,16.219999999999995,6.83475712010347,2.91265229481924,121.577946989218,39.439093540133925,0.0,12.393687143226153,13.08951281182515,11.387855989696922,0.0,0.0,0.0,9.13419929558271,0.0,0.0,12.13273413692322,24.26546827384644,0.0,48.57329283571664,0.0,0.0,0.0,0.0,13.08951281182515,0.0,48.791889553995816,0.0,11.387855989696922,43.09710099983528,0.0,0.0,0.0,5.476191835881363,13.08951281182515,0.0,0.0,48.791889553995816,0.0,11.387855989696922,0.0,39.26,0.0,0.0,0.0,39.439093540133925,0.0,13.08951281182515,11.387855989696922,0.0,0.0,57.92608884957852,0.0,4.601851851851852,0.0,0.0,0.0,2.609907407407408,0.0,12.697592592592592,4.289351851851852,2.1346296296296297,0.0,0.16666666666666666,17,2,3,0,1,1,0,2,2,0,0,5,0,0,0,0,3,-5.874499999999997,55.881800000000034,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,3,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.O.[Br-].[Br-] -180,11.084444444444443,11.084444444444443,0.13425925925925908,0.13425925925925908,0.5661324450797303,155.197,142.093,155.094628656,62,0,0.1357125677335312,-0.31343087295061295,0.31343087295061295,0.1357125677335312,1.2727272727272727,1.8181818181818181,2.3636363636363638,16.501851849430057,9.856779326564098,2.359776669057544,-2.4034420241812424,2.2961312303314085,-2.497996823871346,5.80086739913095,-0.1943758954924669,1.918214944910014,2.122767128172466,164.93087160050476,7.8449349826912425,6.49290992577577,6.49290992577577,5.270856947829096,4.260621867768253,4.260621867768253,3.5654854035472594,3.5654854035472594,2.7495222460931106,2.7495222460931106,2.151910811515756,2.151910811515756,-0.41,391.3158487616429,7.250472380685797,2.5710597101095423,1.1852142769337441,65.95181154346847,5.20725302477729,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,5.063217724965349,0.0,6.4208216229260096,12.841643245852019,24.925324904147942,0.0,10.001790208849112,5.783244946364939,0.0,5.063217724965349,0.0,44.18778977292597,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.1373973544035,4.794537184071822,0.0,32.10410811463005,0.0,0.0,0.0,0.0,40.540000000000006,0.0,10.001790208849112,0.0,12.083681658295921,18.624888192216957,12.841643245852019,11.484039347891358,0.0,0.0,0.0,0.0,0.0,0.0,11.084444444444443,10.895231481481481,0.0,0.3240740740740744,0.26851851851851816,4.261064814814815,0.0,0.0,0.875,11,1,3,0,2,2,0,0,0,3,1,3,0,0,2,2,2,0.9616,39.2935,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2CC(=O)CC(C1)N2O -181,5.367669753086419,5.367669753086419,0.39814814814814836,-0.39814814814814836,0.3720623098689493,377.0100000000001,356.85000000000014,373.96961672,110,0,0.12780366001410323,-0.12638044832149312,0.12780366001410323,0.12638044832149312,1.1111111111111112,1.4444444444444444,1.4444444444444444,35.53940212162234,10.26656130146755,1.9340471564949278,-1.9479227110068678,2.090698174540902,-1.9449141472955696,6.455905403520521,0.7538781434802386,2.3742722714003626,-1.874999986770833e-07,208.61317499160344,15.137828201504695,10.828264770370431,15.36383844648116,8.258855235072732,5.134741296938777,8.047616089829276,3.6499198224811926,5.84887701402382,1.2963887463945605,3.889166239183682,0.07039989711810633,0.633599074062957,1.22,3418.952070816522,24.25204854337933,18.22,25.922204746395792,141.2056678901722,0.0,4.836269690250055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.00469945116258,25.10361277352164,30.911589505681178,23.17521226378923,0.0,0.0,69.60563934139509,0.0,0.0,5.917906046161393,25.607481289321928,17.640010334911018,23.260346672615245,0.0,0.0,0.0,0.0,0.0,69.60563934139509,22.47628002516107,0.0,5.917906046161393,20.771211599071872,23.260346672615245,0.0,0.0,0.0,0.0,4.836269690250055,0.0,0.0,0.0,23.55791638107241,11.146209060138535,5.535201928878213,6.923737199690624,13.847474399381248,6.578935683598497,69.60563934139509,0.0,31.797453703703702,-0.39814814814814836,0.0,3.2677469135802477,2.3375771604938276,0.0,0.0,9.162037037037038,0.0,0.6666666666666666,18,0,0,0,0,0,0,0,0,0,0,6,4,0,0,0,0,6.834100000000004,91.24200000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CCl)CCl.CC(=C)C(Cl)Cl.CC(=CCl)CCl -182,5.278549382716049,5.278549382716049,0.39814814814814836,-0.39814814814814836,0.37238454925636627,124.99800000000002,118.95,123.98465555199999,36,0,0.12780366001410323,-0.1004552718798044,0.12780366001410323,0.1004552718798044,1.6666666666666667,1.8333333333333333,1.8333333333333333,35.53916684102909,10.41427336000015,1.9320028808345562,-1.9155387604364111,2.0901850617602213,-1.8219668415022703,6.455766797873456,1.3500558439089374,1.3609640474436813,3.2575861612334887,56.568425030288566,5.1547005383792515,3.540385996394628,5.052243888431536,2.6427344100918364,1.5786643056600713,2.451535866604041,1.1470491705402428,2.2433138300860858,0.3725212401980843,1.117563720594253,0.0,0.0,0.31999999999999995,13.609640474436812,6.320000000000001,2.4856785771510976,2.5514814814814817,47.75100679259847,0.0,4.836269690250055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,6.578935683598497,12.496841729759891,0.0,0.0,0.0,23.20187978046503,0.0,0.0,0.0,11.76000688994068,0.0,12.152040213667764,0.0,0.0,0.0,0.0,0.0,23.20187978046503,4.836269690250055,0.0,0.0,6.923737199690624,12.152040213667764,0.0,0.0,0.0,0.0,4.836269690250055,0.0,0.0,0.0,0.0,5.573104530069267,0.0,6.923737199690624,0.0,6.578935683598497,23.20187978046503,0.0,10.557098765432098,-0.39814814814814836,0.0,0.7901234567901239,0.0,0.0,0.0,5.273148148148149,0.0,0.5,6,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,2.3662,30.307999999999993,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=C)C(Cl)Cl -183,9.430555555555555,9.430555555555555,0.5034722222222223,-2.3611111111111107,0.3176344176248019,275.346,271.31399999999996,272.86846676799996,72,0,0.4487069857899306,-0.26044934082533305,0.4487069857899306,0.26044934082533305,1.4166666666666667,1.75,1.75,35.58262025871179,10.766331240066394,2.333626984077843,-1.955265350730665,2.248935873832955,-2.149575485118605,6.654435101043851,-0.4914252857283913,1.8810140578490522,0.0,154.01743458181338,10.198670612749268,5.515339861039618,9.294984591131893,5.3575892353471595,2.382762634879543,4.487614318204059,1.2409355438166676,4.022896826203161,0.3851938290776559,1.1555814872329677,0.03367175148507369,0.30304576336566325,0.5899999999999999,195.6254620163014,15.079977092790694,8.20018963699647,13.19917681848428,94.3196123492725,0.0,0.0,0.0,0.0,0.0,3.916470718516338,10.114318268765572,0.0,0.0,11.600939890232516,17.676959997066398,34.802819670697545,11.415205373848552,4.923311048817671,4.923311048817671,58.00469945116258,0.0,0.0,0.0,3.916470718516338,5.880003444970339,21.72554030447767,0.0,0.0,0.0,0.0,0.0,58.00469945116258,14.719785212304348,0.0,10.114318268765572,0.0,11.611222035712094,0.0,0.0,0.0,43.14,8.839781767334008,10.114318268765572,0.0,0.0,5.880003444970339,0.0,5.535201928878213,6.076020106833881,0.0,0.0,58.00469945116258,-2.3611111111111107,24.266589506172835,8.414351851851851,9.430555555555555,1.3958333333333335,0.5034722222222223,0.0,1.6558641975308643,0.0,0.0,0.5,12,0,3,0,0,0,0,0,0,2,0,8,1,0,0,0,0,3.568500000000001,52.99740000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C=CCl)Cl.C([N+](=O)[O-])(Cl)(Cl)Cl -184,8.74074074074074,8.74074074074074,0.0,-3.1296296296296293,0.34263355256753136,138.208,132.16,137.96612618199998,36,0,,,,,1.3333333333333333,1.3333333333333333,1.3333333333333333,,,,,,,,,0.8112781244591328,-4.4999999250000016e-08,30.52932501298081,3.5773502691896257,2.302675481463779,3.302675481463779,1.7320508075688772,0.6513377407318894,1.9540132221956683,0.2825741858350554,0.8477225575051661,0.0,0.0,0.0,0.0,0.8366233766233767,3.2451124978365313,15.82219231156805,9.275725206087277,101.71397272588082,66.01040646146618,15.067530770201177,0.0,0.0,0.0,0.0,46.90848423025873,4.4619466665590375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.529477436760214,46.90848423025873,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.97601500045991,4.4619466665590375,0.0,0.0,0.0,0.0,0.0,0.0,89.03000000000002,9.170249724093106,0.0,0.0,43.21442634204699,0.0,0.0,0.0,0.0,0.0,0.0,14.053285600878851,8.74074074074074,0.0,14.314814814814815,0.0,0.0,0.0,0.0,0.0,0.0,-3.1296296296296293,0.0,6,4,4,0,0,0,0,0,0,1,2,6,0,0,0,0,0,-3.3545000000000003,23.035899999999998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,O.O[Si](=O)O.[CaH2] -185,9.404027777777777,9.404027777777777,2.650077160493827,-5.5566049382716045,0.25379230119696716,189.93999999999997,189.93999999999997,189.90903453964003,62,0,0.10051346475790167,-0.7875527142514305,0.7875527142514305,0.10051346475790167,0.8,1.0,1.1,31.210317598308457,14.926254894906286,1.9400421794600227,-2.329751843894018,2.3452002637506744,-2.2098453877126767,7.451299711037918,-0.41129443893686357,1.5730118671551043,3.7915447928195922,157.4342721689147,8.414213562373096,4.160413514710821,5.949267896710652,4.207106781186548,1.6272601533471098,4.548447126707996,1.043498389499902,3.130495168499707,0.21590751916838877,0.8477225575051666,0.08164965809277262,0.7348469228349537,0.22,64.49348655335928,10.22,3.080884117573751,8.220000000000002,54.80685104591923,28.703742980872562,15.645394246264342,0.0,0.0,0.0,0.0,0.0,9.34891032233576,0.0,0.0,0.0,0.0,0.0,0.0,38.05265330320832,15.645394246264342,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.5736464110099,0.0,0.0,15.645394246264342,0.0,18.47900689219842,0.0,0.0,0.0,0.0,0.0,0.0,144.84,15.645394246264342,28.703742980872562,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.34891032233576,0.0,24.10820987654321,0.0,37.61611111111111,0.0,0.0,0.0,0.0,0.0,0.0,-11.113209876543209,0.0,10,0,8,0,0,0,0,0,0,8,0,10,3,0,0,0,0,-3.4080000000000004,17.383,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[O-]P(=O)([O-])OOP(=O)([O-])[O-] -186,9.681805555555556,9.681805555555556,2.9972993827160495,-4.976604938271604,0.2581878115788624,193.97199999999998,189.93999999999997,193.93814034800002,62,0,0.49686409721339836,-0.3010492041749589,0.49686409721339836,0.3010492041749589,0.8,1.0,1.1,31.210317598308457,14.926254894906286,2.236857896827842,-2.029243117601691,2.4518106321281525,-1.8882158694851257,7.48200053644739,-0.14229406983683646,1.5730118671551043,3.7915447928195922,157.4342721689147,8.414213562373096,4.3162747348552,6.105129116855032,4.207106781186548,1.6969634100068882,4.757556896687331,1.130225099942136,3.390675299826409,0.22752472861168516,0.8825741858350558,0.08684503209758528,0.7816052888782674,0.22,64.49348655335928,10.22,3.080884117573751,8.220000000000002,54.80685104591923,19.5736464110099,0.0,0.0,0.0,0.0,15.645394246264342,0.0,9.130096569862658,0.0,9.34891032233576,0.0,0.0,0.0,0.0,38.05265330320832,15.645394246264342,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.645394246264342,19.5736464110099,18.47900689219842,0.0,0.0,0.0,0.0,0.0,0.0,133.52,15.645394246264342,9.130096569862658,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.34891032233576,19.5736464110099,25.35820987654321,0.0,31.206111111111113,0.0,0.0,0.0,0.0,0.0,0.0,-9.953209876543209,0.0,10,4,8,0,0,0,0,0,0,4,4,10,3,0,0,0,0,-0.8800000000000001,26.2582,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,OP(=O)(O)OOP(=O)(O)O -187,10.406634385235575,10.406634385235575,0.8300866612076934,-0.852249727051315,0.6136359295308457,290.362,272.21799999999996,290.130679816,110,0,0.10931464142009426,-0.38594905690233916,0.38594905690233916,0.10931464142009426,0.8636363636363636,1.6363636363636365,2.4545454545454546,16.327103282362636,9.817387083751827,2.26794937069816,-2.2688720918446386,2.401634048861216,-2.209741581506884,6.111863128243151,0.04662703956747248,2.538593795016245,2.2291409769847284,937.4837787038837,15.430356941388643,12.667929882896178,12.667929882896178,10.592224152875016,7.5817819203965335,7.5817819203965335,6.081155738933774,6.081155738933774,4.885542784061484,4.885542784061484,3.738558325730059,3.738558325730059,-2.1599999999999993,152414.63285898033,13.499300517419588,4.668040298150509,1.6822251908742143,128.87741818802553,10.213054789681411,12.207932775496605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.55024262443742,57.646177224028406,0.0,0.0,10.213054789681411,27.620916964693063,0.0,0.0,0.0,26.055407174877853,0.0,64.72802848439153,0.0,0.0,0.0,0.0,0.0,0.0,16.317021177429716,0.0,13.847474399381248,28.357772354536287,42.47422251760354,0.0,27.620916964693063,0.0,40.46,12.207932775496605,10.213054789681411,0.0,0.0,0.0,27.640030181252776,16.158672643394386,6.076020106833881,12.999757306524504,43.32193961046029,0.0,0.0,0.0,0.0,25.195429827808077,4.112303004535148,0.0,12.62563719159228,1.935392258755353,4.131237717309146,0.0,0.2,22,2,2,1,0,1,3,0,3,2,2,2,0,0,0,0,4,4.030940000000004,90.92860000000005,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,3,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C2C=CC3=CC=CC=C3C2=C(C4=C1C(C(C=C4)O)O)C -188,8.743055555555555,8.743055555555555,0.0,-4.666666666666666,0.31474094886649084,140.17299999999997,136.141,139.945620588,36,0,,,,,1.1666666666666667,1.1666666666666667,1.1666666666666667,,,,,,,,,0.7219280948873623,0.0,90.7164928725825,4.5,2.119172062391505,2.935668643319231,2.0,0.6984817050034442,2.095445115010332,0.44783343683672183,1.3435003105101653,0.0,0.0,0.0,0.0,1.1297402597402597,3.6096404744368114,10.180452969404321,3.1731120339471914,68.54624032163187,65.12195054695178,0.0,0.0,0.0,0.0,0.0,48.13723508781523,9.105499747380728,0.0,8.417796984328938,0.0,0.0,0.0,0.0,0.0,17.523296731709664,48.13723508781523,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.26153123787529,10.399000581649606,0.0,0.0,0.0,0.0,0.0,0.0,74.6,10.399000581649606,0.0,0.0,37.738234506165625,0.0,0.0,0.0,0.0,0.0,0.0,17.523296731709664,31.583333333333332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-4.666666666666666,0.0,6,2,4,0,0,0,0,0,0,2,2,6,0,0,0,0,0,-1.569,22.7214,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,OS(=O)(=O)O.[CaH2] -189,0.0,0.0,0.0,0.0,0.3095160441064719,27.99,26.982,27.98826650218,2,0,,,,,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.7071067811865475,2.1213203435596424,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5324675324675323,0.0,1.5324675324675323,0.41051631295533775,4.0446626544187545,18.241990751890413,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-0.6485000000000001,7.148999999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[AlH+2] -190,12.098337112622826,12.098337112622826,0.025225812547241544,-0.025225812547241544,0.8216887783573424,232.32699999999994,212.16699999999997,232.15756326,92,0,0.2410223297454134,-0.3242418073423754,0.3242418073423754,0.2410223297454134,1.2941176470588236,2.0,2.588235294117647,16.150813035381876,10.03235563788518,2.206219760329873,-2.2303288416656875,2.199422687516057,-2.431713448858371,5.957139829215561,-0.11817222647157313,2.3475543739458358,2.067947690071418,388.4332786849713,12.25071237662706,10.546076491968558,10.546076491968558,8.181540550352054,6.287293031334988,6.287293031334988,4.75855151573334,4.75855151573334,3.356127981312417,3.356127981312417,2.297551355143916,2.297551355143916,-1.3499999999999999,8592.04900864176,12.11605163722281,5.3206723389325035,2.8560737857453966,102.60635534840046,10.633577208012662,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,24.61992282831084,44.36077703453983,5.687386274683562,6.041840829147961,4.794537184071822,11.594566004035068,0.0,5.316788604006331,0.0,39.15178009730724,11.861545009918906,29.32600418877882,0.0,0.0,10.633577208012662,5.687386274683562,0.0,0.0,18.493776964412042,4.794537184071822,13.847474399381248,30.389367852172022,18.19910120538483,0.0,0.0,0.0,41.13,0.0,4.794537184071822,0.0,11.949020558499466,0.0,36.20068890984215,6.4208216229260096,0.0,32.046575604766076,10.633577208012662,0.0,0.0,0.0,12.098337112622826,6.312749196900983,3.202029950869237,0.09916666666666707,6.037280171327789,3.251761227639204,4.998675673973294,0.0,0.5,17,2,3,0,1,1,1,0,1,2,2,3,2,0,1,1,2,2.3840399999999997,70.18740000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,1,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2 -191,11.696450932224742,11.696450932224742,0.08550359032501875,-0.5520573507180655,0.7688200637233896,324.332,308.204,324.0997736119999,122,0,0.2895459050434244,-0.5065947086870455,0.5065947086870455,0.2895459050434244,1.125,1.8333333333333333,2.5,16.474293921935388,9.860071074327983,2.280738913566472,-2.2035239004938507,2.456976796220951,-2.0813037788437407,5.7839767979785295,-0.11673381596488029,2.5364916511157123,2.2488223409863664,910.8877889808998,17.267220234572115,13.022431266284688,13.022431266284688,11.469234250586762,7.501579600909992,7.501579600909992,5.6968710104068805,5.6968710104068805,3.942342765478907,3.942342765478907,2.8617118839293414,2.8617118839293414,-3.08,263013.8922874904,15.801965954880627,6.197548171057317,2.8813325401546703,137.7007133978356,14.63020572673476,17.293004198523285,5.428790391900541,0.0,5.946307760461352,0.0,9.589074368143644,0.0,0.0,0.0,30.33183534230805,24.619922828310838,18.405094737549014,11.126902983393991,19.42474291080658,5.783244946364939,0.0,0.0,0.0,19.262464868778025,0.0,69.88116710705924,0.0,23.019518504316693,5.428790391900541,0.0,11.695819593745256,0.0,15.996299736046351,4.794537184071822,0.0,30.389367852172015,57.742624668818046,0.0,11.323698910571437,0.0,87.74000000000001,11.864213806622745,19.802129157825057,0.0,34.706067705046834,5.563451491696996,5.563451491696996,25.122838405075452,0.0,30.33183534230805,0.0,4.417150937053347,5.322734552154195,0.0,23.120327223915787,20.91738851095994,0.9341412013611695,-1.2343731628453847,13.053143308861651,0.10297532438901524,1.4503297078702921,0.0,0.15789473684210525,24,2,5,1,1,2,1,0,1,5,2,5,4,0,0,0,3,3.2668000000000026,88.51260000000003,0,0,0,0,0,0,0,2,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)CC(C1=CC=CC=C1)C2=C(OC3=CC(=O)C=CC3=C2O)O -192,14.305633266355112,14.305633266355112,0.19358445135414692,-2.2981905219576926,0.13533952625161885,804.8800000000002,756.496,804.3112399760001,306,0,0.2462973177365716,-0.39328810790486474,0.39328810790486474,0.2462973177365716,0.8214285714285714,1.4464285714285714,2.107142857142857,32.166548485060424,9.946005129189379,2.438636274844897,-2.3099447401640476,2.32236459402918,-2.616756679445073,7.989408762661977,-0.14214658890167964,3.7251217978676125,1.6906694327983465,1853.0005557620925,41.05938449552654,30.904568864481615,31.72106544540934,26.44261755935833,18.10137632422289,19.08697488387638,14.504943760340232,15.535200518732239,10.061787408347989,11.198924255472138,6.799056828009893,7.907946651730957,-4.800000000000001,1089347665196.3279,42.34471749632431,17.55445173816568,9.412304966057425,324.4421119588704,67.3172568500392,47.893936615019406,0.0,41.35025810546054,0.0,0.0,33.561760288502754,0.0,0.0,11.761884949391115,18.19910120538483,32.40103015923047,42.46299981351845,30.44765668319168,59.09439726270627,64.0150679869327,0.0,41.78461987583567,0.0,105.16150583703515,25.5113739416852,29.828919765543436,0.0,0.0,31.900731624037984,0.0,0.0,11.761884949391115,162.38002666366296,39.98258191142876,0.0,39.17630633662088,29.29142825251568,0.0,10.902924932081056,0.0,311.85,121.08671304792843,59.09439726270627,0.0,25.139253258511385,21.492336402447293,16.66179468024159,20.771211599071872,24.26546827384644,0.0,36.88471014498519,0.0,0.0,1.0595619819961448,101.18081845708153,67.75049873934061,-1.2069553700495155,-6.601979071910926,-3.331433361772364,-3.866300016049573,1.432455308030739,0.0,0.5714285714285714,56,12,20,0,3,3,1,1,2,13,12,21,5,0,1,1,5,-4.773299999999998,197.20289999999972,0,5,4,0,0,1,1,0,0,0,7,7,0,0,0,1,7,0,0,0,0,1,0,0,0,0,0,7,0,0,0,0,0,0,1,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(CO)(CO)O)C)C(C)O -193,7.194444444444445,7.194444444444445,1.3055555555555556,1.3055555555555556,0.3625294084681468,43.049,40.025,43.02907451609,16,0,0.2964207185711127,0.11277128607766877,0.2964207185711127,0.11277128607766877,2.0,2.0,2.0,14.791844797246169,11.575387316722681,1.3528355617410703,-0.9634546891557052,1.2483830299750427,-1.1098339054307242,4.190290341572054,1.4383841462011024,0.9182958340544894,2.475534205527556,24.264662506490403,2.7071067811865475,1.8944271909999157,1.8944271909999157,1.4142135623730951,0.6472135954999579,0.6472135954999579,0.19999999999999998,0.19999999999999998,0.0,0.0,0.0,0.0,-0.58,2.7548875021634682,2.42,1.419999999999999,1.4200000000000004,18.699502032430026,0.0,4.9759724489827555,0.0,5.392851322138609,7.04767198267719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.392851322138609,0.0,0.0,0.0,7.04767198267719,4.9759724489827555,0.0,0.0,0.0,0.0,0.0,0.0,7.04767198267719,0.0,5.392851322138609,0.0,0.0,0.0,4.9759724489827555,0.0,28.15,0.0,0.0,0.0,0.0,0.0,0.0,7.04767198267719,0.0,0.0,4.9759724489827555,5.392851322138609,0.0,0.0,2.5,7.194444444444445,0.0,0.0,0.0,0.0,0.0,1.3055555555555556,1.0,3,0,2,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0.46928000000000003,11.008000000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[N+]#N -194,10.788194444444445,10.788194444444445,0.2546296296296293,-0.8721064814814814,0.5821185858035863,155.197,142.093,155.094628656,62,0,0.32347227573784815,-0.47986695883812536,0.47986695883812536,0.32347227573784815,1.5454545454545454,2.272727272727273,2.5454545454545454,16.369455153886847,9.819291468265398,2.5275738916472132,-2.282363536483107,2.489552580115905,-2.5159355397867103,5.792908371260212,-0.14494273962272639,2.4530105299084592,2.228462724832195,204.2687390250513,8.060477932315068,6.415939818278889,6.415939818278889,5.126845650481466,4.149876055084126,4.149876055084126,3.9256448550906504,3.9256448550906504,3.294345107910432,3.294345107910432,2.6344859937814946,2.6344859937814946,-0.5700000000000001,500.4141481013257,7.099295165750825,1.9729504196636156,0.8050013337252809,65.57783007079982,10.84019487200289,5.538925252383345,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,6.4208216229260096,31.09827696110081,0.0,0.0,9.901064578912528,5.969305287951849,0.0,0.0,17.569479569484972,31.22221174408738,0.0,0.0,0.0,0.0,5.733667477162185,0.0,0.0,0.0,16.614757935175902,4.794537184071822,11.835812092322787,25.683286491704038,0.0,0.0,0.0,0.0,63.31999999999999,11.508230540335195,4.794537184071822,0.0,5.917906046161393,12.338727669087403,12.841643245852019,6.4208216229260096,0.0,0.0,0.0,10.84019487200289,0.0,0.0,10.788194444444445,8.869583333333333,4.915393518518519,0.05166666666666675,0.0,3.9584953703703705,0.0,0.0,0.875,11,3,3,2,0,2,0,0,0,2,2,3,1,2,0,2,2,0.5885,40.002199999999995,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2CC1CC2(C(=O)O)N -195,11.003134290753337,11.003134290753337,0.18810468631897215,-0.9580730347694628,0.6699701177561341,226.23499999999996,216.15499999999994,226.07422756,84,0,0.3518213937090844,-0.47656692965422853,0.47656692965422853,0.3518213937090844,1.3529411764705883,2.1176470588235294,2.8823529411764706,16.366384791192164,10.066332835577443,2.168197643731946,-2.0485922731926265,2.3233436378538013,-2.027599604843791,5.997534432614853,0.06900682343972615,2.682993727714953,2.448838940690835,699.9702016795399,11.991199352633217,9.189426827411909,9.189426827411909,8.16470379794645,5.279645076861121,5.279645076861121,4.004399655954359,4.004399655954359,2.8780533056874518,2.8780533056874518,2.0959240746358643,2.0959240746358643,-2.3600000000000003,12387.382040859937,9.83701137204142,3.3149156081687883,1.3766051848744305,97.2636352204256,10.090505915787915,5.693927994848461,0.0,0.0,0.0,5.969305287951849,0.0,9.77851570501903,0.0,0.0,18.19910120538483,19.056471336613843,16.643603701010253,11.210628712464722,9.901064578912528,16.872230220032904,0.0,9.967957041894417,0.0,6.923737199690624,0.0,41.71969133200497,0.0,11.257379486545457,0.0,0.0,0.0,0.0,21.043789724686974,0.0,6.923737199690624,16.182393173768745,30.33183534230805,0.0,22.160304418626517,0.0,65.98,5.969305287951849,4.794537184071822,0.0,5.693927994848461,0.0,27.854232413474975,0.0,6.06636706846161,31.18920547353706,9.967957041894417,5.106527394840706,0.0,0.0,18.342768644494832,10.014703010833964,3.5659646636432356,-0.9580730347694628,9.367321900982615,0.0,1.8339814814814814,0.0,0.07692307692307693,17,2,4,0,2,2,1,0,1,2,2,4,1,0,0,0,3,2.67432,64.41200000000002,0,0,0,0,1,2,1,0,1,1,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC1=C2C(=C3C=CC=CC3=N2)C=C(N1)C(=O)O -196,9.382404572940288,9.382404572940288,0.29404761904761934,0.29404761904761934,0.6772519598734607,190.246,176.134,190.110613068,74,0,0.1158383205539724,-0.5079413879627971,0.5079413879627971,0.1158383205539724,1.5,2.2857142857142856,3.0,16.25467444352494,10.006829614741964,2.0922199355663618,-2.0577630191374805,2.2700732166475985,-2.07593818596616,5.845727359260443,0.4758868559194151,2.5916100382141245,2.6053289215433857,447.48429933395767,10.129392033067417,8.118421991824261,8.118421991824261,6.719545352812841,4.721512923364355,4.721512923364355,3.61065349277661,3.61065349277661,2.5818002467611216,2.5818002467611216,1.6648762515594242,1.6648762515594242,-1.4799999999999998,2335.040644430926,9.089832989041001,3.3459876377317928,1.3556344510190663,82.55117886464504,15.8241733929501,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.923737199690624,36.225215149155794,17.099768503694133,0.0,5.106527394840706,10.902924932081056,0.0,4.9839785209472085,5.733667477162185,12.841643245852017,6.544756405912575,29.9593962686949,0.0,5.749511833283905,5.733667477162185,0.0,5.749511833283905,0.0,16.635262321700488,0.0,0.0,18.405094737549014,24.395944776997904,0.0,10.902924932081056,0.0,62.040000000000006,0.0,5.106527394840706,0.0,0.0,18.21217428535787,10.902924932081056,5.563451491696996,12.13273413692322,12.263210640074686,11.907715720637832,5.733667477162185,0.0,0.0,3.163935185185185,10.440691609977325,7.821027966742253,0.6047420634920637,5.319897014361301,1.9599537037037036,2.6897524565381707,0.0,0.2727272727272727,14,4,3,0,0,0,1,1,2,2,3,3,2,0,0,0,2,1.9357000000000002,57.432900000000025,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CN)C1=CNC2=C1C=C(C=C2)O -197,10.284722222222221,10.284722222222221,0.18402777777777768,-3.1543209876543212,0.5545225976905308,124.07599999999998,115.00399999999998,124.028930778,44,0,0.3270744166795319,-0.3243072689253585,0.3270744166795319,0.3243072689253585,1.8571428571428572,2.2857142857142856,2.2857142857142856,31.19111935330024,10.985004793432731,2.1026240528033395,-2.0136895384626166,2.387330663508152,-1.8328960644992245,7.522336762067008,0.3170007167427291,1.6774212838293645,3.605378627989909,82.18080946738405,5.914213562373096,4.418030553114189,5.312457744114105,3.121320343559643,1.9967312093373593,3.759483484711257,1.136257113271902,3.4087713398157073,0.6849049482008167,2.0547148446024504,0.12909944487358055,0.3872983346207417,0.14999999999999997,26.838740541269832,7.1499999999999995,2.455694606496293,2.800406504065041,42.83985465467351,9.417158764464293,0.0,0.0,0.0,0.0,7.595762326787885,4.565048284931329,0.0,0.0,0.0,6.923737199690624,0.0,13.271707568745455,0.0,13.982207049395623,7.595762326787885,0.0,0.0,0.0,6.923737199690624,13.271707568745455,0.0,0.0,0.0,0.0,0.0,0.0,7.595762326787885,18.165119171497928,9.088795446643147,0.0,6.923737199690624,0.0,0.0,0.0,0.0,46.53,7.595762326787885,4.565048284931329,0.0,6.161910027467921,0.0,0.0,7.109797541277533,6.923737199690624,0.0,4.5237471617118175,4.893411602752475,14.48263888888889,0.0,8.465277777777779,0.0,0.0,0.0,0.0,0.18402777777777768,1.601466049382716,-1.9278549382716053,1.0,7,1,3,0,0,0,0,0,0,2,1,4,2,0,0,0,0,0.8380999999999998,27.37529999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCP(=O)(O)OC -198,11.160900809397834,11.160900809397834,0.04048185941043103,-0.9641201735323759,0.7154078211050279,258.713,243.593,258.09958678,94,0,0.2421088579851605,-0.3676542292209534,0.3676542292209534,0.2421088579851605,1.3529411764705883,1.9411764705882353,2.4705882352941178,35.49570140912376,10.063137571574458,2.2546882564828215,-2.216735227477492,2.1379341427785947,-2.450793430941555,6.279654733712229,-0.12082161704448723,2.1525198822832055,2.9458815749130887,421.9471475764701,13.05204176387779,9.912310600349137,10.668239546367593,7.847372437654418,5.084082474611054,5.462046947620281,3.896235499071671,4.234297200963078,1.983315300186307,2.1523461511320106,0.98426798019703,1.1443763002717267,-1.63,3848.7055495223713,13.435061808718284,5.133193249468595,3.702415104372493,104.1844031398704,16.367244685174846,5.538925252383345,0.0,23.087444611368753,0.0,0.0,4.794537184071822,0.0,14.951935562841626,0.0,0.0,32.372151489304386,6.544756405912575,0.0,4.794537184071822,29.40479818155701,0.0,14.951935562841626,5.733667477162185,26.310136851455216,17.178333613925236,5.283586320044258,0.0,0.0,16.367244685174846,11.896678561972989,0.0,11.600939890232516,32.94279695048905,4.794537184071822,0.0,20.771211599071872,0.0,5.283586320044258,0.0,0.0,105.82000000000001,11.446104981734852,4.794537184071822,0.0,11.231925601030753,12.49309568689907,0.0,0.0,13.847474399381248,6.923737199690624,25.585512770854287,17.3346073673947,0.0,5.735766408415217,22.957492047745024,5.737499055177627,4.267502952569917,0.026903528386663877,0.0,0.0,5.802613785483329,0.0,0.5555555555555556,17,4,7,0,0,0,0,1,1,6,3,8,5,0,0,0,1,0.6325999999999997,65.89680000000001,0,0,0,0,0,3,0,0,0,0,1,1,0,0,0,3,2,1,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C(=O)N -199,12.687168829563763,12.687168829563763,0.0049198738137230524,-0.7330123955446375,0.14486588580488288,767.104,696.544,766.51723996,306,0,0.3068272584817768,-0.5079560321952997,0.5079560321952997,0.3068272584817768,0.7857142857142857,1.5714285714285714,2.357142857142857,16.557275577257645,9.503887299310753,2.6421673566435078,-2.547866880777853,2.658818336292929,-2.5344152177849866,5.909531380808718,-0.17007408714157105,3.678720812564895,1.7328204256987008e-07,1685.79139759951,39.66635069225424,35.050357733388445,35.050357733388445,26.962642833940595,22.90678255550501,22.90678255550501,19.557043094271712,19.557043094271712,16.80666467531334,16.80666467531334,13.807720866484201,13.807720866484201,-3.0699999999999994,3142995727278.4404,41.102255727738594,17.032134983137034,7.638161608596801,337.26938210278837,14.580253302440804,11.853478221032208,11.384295757348628,0.0,0.0,11.938610575903699,14.383611552215466,0.0,0.0,6.423349895620259,70.93814120785305,167.07332389417104,30.09244580757159,0.0,28.963864854656265,17.72185552226864,0.0,0.0,46.33741721576191,186.57594774802814,0.0,40.97512882568197,0.0,18.093296047759807,0.0,0.0,5.749511833283905,0.0,34.53340011584133,30.27815908274157,58.68120143023781,179.57701190976417,29.848225842287977,0.0,0.0,0.0,89.9,5.601050810983688,19.490138947056174,0.0,28.87255790244556,72.22056397155662,96.31232434389018,42.38329400516729,0.0,18.208754243757102,39.68175018607975,15.897075803220357,12.149001028633064,0.0,36.796885040953136,9.807234705110474,3.518131878898006,8.038622247690741,5.967912995300365,30.328685977494764,8.976859459252786,0.0,0.74,56,1,6,7,0,7,1,0,1,6,1,6,10,5,0,5,8,11.364099999999988,220.63679999999914,0,0,0,0,0,0,0,1,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,1,0,10,0,0,0,2,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,CCCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C.CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C -200,11.249789374886777,11.249789374886777,0.09624280885193581,-0.5553184051398339,0.4618854609355899,337.37200000000007,314.18800000000005,337.15253745599995,132,0,0.30752630233375355,-0.44638528296153807,0.44638528296153807,0.30752630233375355,0.9166666666666666,1.4166666666666667,1.7916666666666667,16.554994612919764,10.100288683590065,2.1588948577428533,-2.211565196617734,2.2436255178984306,-2.391187388571029,5.710959476521122,-0.14777155131415506,2.337438734879501,3.0578495913047257,576.8483723900079,18.27565640300939,14.543347869917856,14.543347869917856,11.150774800938818,7.5945987184458605,7.5945987184458605,5.6235189523425975,5.6235189523425975,2.711532207270551,2.711532207270551,2.1191005932927918,2.1191005932927918,-2.4099999999999997,90094.23859719548,19.6363177396943,9.024752248283143,7.732203673249402,140.82083055011967,14.210588861400147,11.49902366656781,6.22790117073487,0.0,0.0,17.90791586385555,19.700400156221797,0.0,0.0,0.0,0.0,31.54366002800146,39.30024111960745,0.0,28.59420041361561,17.90791586385555,0.0,5.316788604006331,0.0,53.309249621261955,0.0,23.762552697081826,0.0,11.49902366656781,14.790514511606428,0.0,11.49902366656781,0.0,30.177657863738375,25.54129612894152,0.0,40.18213749015011,18.19910120538483,0.0,0.0,0.0,90.93,24.135817034590417,14.383611552215466,0.0,17.54086449571577,11.984273114623004,0.0,26.83757866753348,12.13273413692322,13.847474399381248,5.316788604006331,14.210588861400147,15.366470301083396,0.0,33.568704299748674,3.1215713970773495,0.6846296296296297,-0.8844660703787681,4.807363525657177,-0.23475340136054457,7.737146985209755,0.0,0.47058823529411764,24,1,7,0,0,0,1,0,1,7,1,7,7,0,0,0,1,1.9668999999999999,86.58970000000005,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)NC(CC1=CC(=CC(=C1)OC(=O)C)OC(=O)C)OC(=O)C -201,8.743055555555555,8.743055555555555,0.2550925925925924,-4.666666666666666,0.5539268078215429,424.60700000000014,388.3190000000001,424.2395786319999,164,0,0.3943465294963554,-0.3276556548664222,0.3943465294963554,0.3276556548664222,0.7586206896551724,1.0344827586206897,1.2758620689655173,32.25162032891411,10.000770172941554,2.016525341408829,-2.086536113924391,2.1241970752557577,-2.1789615993241935,7.794613614671741,0.3805768764439582,2.5248295232412934,4.41960778245974e-07,797.6111399956761,22.77565640300939,18.306888316660856,19.123384897588583,13.184448305750031,9.519520015588805,10.916483425595695,7.670527388096462,8.566194261769905,4.093049897094204,4.093049897094204,2.7340967130910148,2.7340967130910148,-1.7699999999999996,578135.4642317913,27.230000000000004,12.7202639612943,14.824652016817149,175.46123580890566,11.46733495432437,0.0,0.0,0.0,0.0,10.399000581649606,9.105499747380728,0.0,8.417796984328938,0.0,47.52510539416365,76.63787241078374,12.083681658295921,0.0,17.523296731709664,10.399000581649606,0.0,0.0,11.46733495432437,66.46774810229168,0.0,69.77891136095164,0.0,0.0,11.46733495432437,0.0,0.0,0.0,29.606978390005587,23.240643827501625,27.694948798762496,47.228183349563224,36.39820241076966,0.0,0.0,0.0,126.64,10.399000581649606,0.0,0.0,12.083681658295921,0.0,12.841643245852019,33.380708950181976,0.0,13.847474399381248,64.09315120953215,28.990631686034035,31.583333333333332,0.0,0.0,0.0,19.568543083900227,0.0,13.549385865457293,1.9593518518518518,12.589385865457295,-4.666666666666666,0.45454545454545453,29,6,6,0,0,0,2,0,2,4,4,7,4,0,0,0,2,3.733480000000001,120.71620000000009,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC(=C(C=C1)C)CC(C)N.CC1=CC(=C(C=C1)C)CC(C)N.OS(=O)(=O)O -202,5.743391912320484,5.743391912320484,0.2550925925925924,0.2550925925925924,0.710284530488295,163.26399999999998,146.128,163.136099544,66,0,0.005096429998895148,-0.3276556548664222,0.3276556548664222,0.005096429998895148,1.3333333333333333,2.0,2.5833333333333335,14.594116482143095,10.000797934963684,2.0057194423533593,-2.086456196900171,2.113892886728119,-2.1787522007537103,5.304135289351536,0.7341489583552471,1.9570059635131891,2.8950258039473793,263.706664480361,9.137828201504695,8.093858127134677,8.093858127134677,5.592224152875016,4.410519155292682,4.410519155292682,3.611346975629871,3.611346975629871,2.046524948547102,2.046524948547102,1.367048356545507,1.367048356545507,-0.8200000000000001,418.79927619182246,9.269445438282649,3.722970519770657,2.3463470750105806,74.59600438849272,5.733667477162185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.762552697081826,38.31893620539187,6.041840829147961,0.0,0.0,0.0,0.0,0.0,5.733667477162185,33.23387405114585,0.0,34.88945568047582,0.0,0.0,5.733667477162185,0.0,0.0,0.0,6.041840829147961,6.4208216229260096,13.847474399381248,23.614091674781612,18.19910120538483,0.0,0.0,0.0,26.02,0.0,0.0,0.0,6.041840829147961,0.0,6.4208216229260096,16.690354475090988,0.0,6.923737199690624,32.046575604766076,5.733667477162185,0.0,0.0,0.0,0.0,9.784271541950115,0.0,6.774692932728646,0.9796759259259259,6.294692932728648,0.0,0.45454545454545453,12,2,1,0,0,0,1,0,1,1,1,1,2,0,0,0,1,2.19314,53.26940000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC(=C(C=C1)C)CC(C)N -203,10.468333333333334,10.468333333333334,0.13412037037037083,-0.8052314814814814,0.5560941621280082,158.19699999999997,144.08499999999998,158.094294308,64,0,0.1510592512734142,-0.3710280700396181,0.3710280700396181,0.1510592512734142,1.5454545454545454,2.090909090909091,2.3636363636363638,16.491289627417142,9.952240684753706,2.244182997749217,-2.217313178663301,2.156983235929096,-2.311953086013734,5.63331441946059,-0.12823449008742666,2.03875243215943,4.059379610717391,144.27259690535834,8.905777393935818,7.163902460147015,7.163902460147015,5.075827365456816,3.5449373746617354,3.5449373746617354,2.952131581489402,2.952131581489402,1.67520152123626,1.67520152123626,0.8669845437679665,0.8669845437679665,-0.7,212.03025294458072,10.3,4.234761054927623,3.275808050763435,66.7304352582002,14.325937321943691,11.887211334113243,6.286160523129555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.923737199690624,13.344558822616634,13.027703587438927,0.0,14.325937321943691,12.57232104625911,0.0,0.0,5.917906046161393,25.869346833290944,7.109797541277533,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.283169398520332,14.325937321943691,5.917906046161393,20.268296022307258,0.0,0.0,0.0,0.0,43.370000000000005,5.601050810983688,9.589074368143644,0.0,5.917906046161393,6.4208216229260096,12.57232104625911,7.109797541277533,13.847474399381248,0.0,0.0,4.736862953800049,4.9325,0.0,20.711253779289493,0.0,-0.8052314814814814,-0.13412037037037083,0.0,1.9903472222222225,3.424375,1.4642091836734694,0.75,11,0,3,0,0,0,0,0,0,3,0,3,5,0,0,0,0,0.8154999999999999,41.32300000000001,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CC(C)(C=O)OC)C=O -204,5.19375496031746,5.19375496031746,0.5899130763416477,0.5899130763416477,0.7149717567856453,225.357,206.20499999999996,225.118735228,84,0,0.11947629451258443,-0.49672620357867014,0.49672620357867014,0.11947629451258443,1.4,2.1333333333333333,2.7333333333333334,32.166662566457056,10.333546249627162,2.0552869815347568,-2.1604236232274534,2.2605571737154015,-2.20586612616998,7.995286617892474,0.41196410726617755,2.1625488890703113,2.5546262705320952,301.4285228534164,11.259148545064338,9.857568303562362,10.674064884490088,7.113392202930193,5.069819563039404,5.949472374294298,3.8696946508094037,5.381539286120319,2.0007283839818504,3.0782679302056395,1.4582927898617857,2.6369165290016365,-0.67,2009.0079179463191,12.399783670621074,6.0315838916107065,4.579586443316173,96.61754473095212,9.636772684650527,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,12.990104268152233,32.29444517073921,16.690177911412526,7.109797541277533,4.736862953800049,11.761884949391115,0.0,4.899909730850478,0.0,17.069158705190574,27.749897912544487,24.26546827384644,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,11.761884949391115,37.89974567337714,0.0,0.0,6.923737199690624,29.160951749364212,0.0,0.0,0.0,12.47,0.0,0.0,0.0,0.0,5.249938029982174,12.29426823919648,4.895483475517775,7.109797541277533,23.894619086314336,38.0517250328187,4.736862953800049,5.19375496031746,1.8797685185185182,3.4735041099773243,0.5899130763416477,0.0,0.9278269085411945,8.208722600151171,0.0,3.3254159580498865,5.901093868102797,0.5,15,0,2,0,0,0,1,0,1,3,0,3,5,0,0,0,1,2.737400000000001,66.86700000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(CN(C)C)SC1=CC=CC(=C1)OC -205,5.316746504157218,5.316746504157218,0.0,0.0,0.7558687419483969,261.818,241.65799999999996,261.09541294,92,0,0.13191991088455107,-0.49558845830835857,0.49558845830835857,0.13191991088455107,1.3125,1.9375,2.5,35.45300102229965,10.332413850170967,2.084886862734859,-2.170442268095813,2.3125261360771114,-2.206728493104187,7.996213186162292,0.40259615012358124,2.1686210506580075,2.24999900225046e-06,306.8251639192886,11.259148545064338,10.265816594026225,11.898809755881677,7.1302289553358,5.075802627183111,5.955455438438005,3.8415708593397686,5.321837379487097,2.0194845311361957,3.1621257774031224,1.484397784117552,2.7152315117689354,-0.38000000000000006,2062.358619175765,15.62,7.822439888273698,5.1017420394539394,108.77063798350154,9.636772684650527,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.16891811057109,19.056471336613843,26.2280781022776,16.690177911412526,7.109797541277533,4.736862953800049,24.16891811057109,0.0,4.899909730850478,0.0,17.069158705190574,27.749897912544487,24.26546827384644,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,24.16891811057109,37.89974567337714,0.0,0.0,6.923737199690624,29.160951749364212,0.0,0.0,0.0,12.47,0.0,0.0,0.0,12.407033161179976,5.249938029982174,12.29426823919648,4.895483475517775,7.109797541277533,29.960986154775945,31.985357964357092,4.736862953800049,5.316746504157218,1.856435185185185,3.418461829176115,0.5660185185185185,0.0,0.9658390022675739,8.159833711262282,0.0,3.3053788737717307,5.911286375661375,0.5,16,0,2,0,0,0,1,0,1,3,0,4,5,0,0,0,1,3.1592000000000025,74.11500000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(CN(C)C)SC1=CC=CC=C1OC.Cl -206,5.8150556832815425,5.8150556832815425,0.0,0.0,0.7624048711981882,266.237,249.10099999999997,265.045875904,86,0,0.040627933321050864,-0.3082983411179401,0.3082983411179401,0.040627933321050864,1.2666666666666666,1.8,2.2666666666666666,35.49571695446003,10.362610234343943,2.045620258479301,-2.1570306166806508,2.241589703675996,-2.205721632657023,7.995256970095116,0.413403580392052,2.072595571997489,1.9599991992003377e-06,274.4213398955194,10.55204176387779,9.235532776571588,11.624454884445496,6.575387400469408,4.646429363848223,5.904046648112344,3.644631811724,5.5929122275069005,1.7731631510583192,3.1209106459117897,1.2969592596996586,2.5534586340767826,0.10999999999999993,1144.072755742614,15.109999999999998,7.394273265927192,6.309259632145539,107.59541686647971,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.16891811057109,18.524677089923138,38.36081223920082,21.712811225153853,0.0,0.0,35.76985800080361,0.0,4.899909730850478,0.0,17.069158705190574,20.640100371266954,29.288101587587764,0.0,0.0,0.0,0.0,0.0,35.76985800080361,30.78994813209961,0.0,0.0,6.923737199690624,29.160951749364212,5.022633313741326,0.0,0.0,3.24,0.0,0.0,0.0,12.407033161179976,5.249938029982174,11.567389719653901,4.895483475517775,0.0,23.894619086314336,38.0517250328187,11.600939890232516,0.0,7.695348893158085,3.4832193072702333,1.4035075480809611,0.0,0.0,8.010771604938272,0.0,3.325959230914588,4.192304526748972,0.45454545454545453,15,0,1,0,0,0,1,0,1,2,0,4,4,0,0,0,1,3.8040000000000034,72.57300000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(CN(C)C)SC1=CC=C(C=C1)Cl.Cl -207,5.8150556832815425,5.8150556832815425,0.6029402872260015,0.6029402872260015,0.7287025617431915,229.776,213.64799999999997,229.069198192,78,0,0.040627933321050864,-0.3082983411179401,0.3082983411179401,0.040627933321050864,1.2857142857142858,1.8571428571428572,2.357142857142857,35.49569135489287,10.362610234458053,2.04561530741371,-2.157030542206982,2.2415829096736295,-2.2057215815360993,7.995255888691286,0.41340358846688297,2.072595571997489,2.474554714896088,271.12094987019805,10.55204176387779,8.827284486107725,10.399710013053907,6.575387400469408,4.646429363848223,5.904046648112344,3.644631811724,5.5929122275069005,1.7731631510583192,3.1209106459117897,1.2969592596996586,2.5534586340767826,-0.18000000000000005,1144.072755742614,11.89235890014472,5.640369803534786,4.35769267686215,95.4423236139303,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,18.524677089923138,38.36081223920082,21.712811225153853,0.0,0.0,23.36282483962363,0.0,4.899909730850478,0.0,17.069158705190574,20.640100371266954,29.288101587587764,0.0,0.0,0.0,0.0,0.0,23.36282483962363,30.78994813209961,0.0,0.0,6.923737199690624,29.160951749364212,5.022633313741326,0.0,0.0,3.24,0.0,0.0,0.0,0.0,5.249938029982174,11.567389719653901,4.895483475517775,0.0,23.894619086314336,38.0517250328187,11.600939890232516,0.0,7.695348893158085,3.4832193072702333,1.4035075480809611,0.0,0.0,8.010771604938272,0.0,3.325959230914588,4.192304526748972,0.45454545454545453,14,0,1,0,0,0,1,0,1,2,0,3,4,0,0,0,1,3.3822000000000028,65.32500000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(CN(C)C)SC1=CC=C(C=C1)Cl -208,11.73992000456909,11.73992000456909,0.10554128622697445,-0.3446985491727559,0.4664354808778169,410.5140000000002,380.27400000000017,410.22055743999994,160,0,0.30257331514961566,-0.48967903051183476,0.48967903051183476,0.30257331514961566,0.9666666666666667,1.6333333333333333,2.2333333333333334,16.56691361850245,10.100252875870527,2.22268895750451,-2.368959150308956,2.170248855708993,-2.4950748542131,5.953984818356488,-0.148461894403586,2.778226005189704,1.5082047325025736,814.8593897404996,21.346724214874865,17.750670513057464,17.750670513057464,14.546045193307766,10.50482716402865,10.50482716402865,7.4667580694692965,7.4667580694692965,5.221394647066698,5.221394647066698,3.604490083535951,3.604490083535951,-2.86,6211491.024979015,21.83946096024729,10.784362741194235,6.321609034306358,177.9317735442991,14.373635638450576,18.460360185545127,5.783244946364939,0.0,0.0,5.969305287951849,14.48898409899412,0.0,0.0,0.0,25.122838405075452,36.39820241076966,57.31917861856006,0.0,19.06280027574374,17.43993650900035,0.0,4.899909730850478,0.0,26.37226241005556,44.230573724926266,60.160755107851486,0.0,5.749511833283905,9.636772684650527,5.687386274683562,5.749511833283905,0.0,62.08709034699135,9.53140013787187,0.0,30.626284698076073,54.59730361615449,0.0,0.0,0.0,59.080000000000005,0.0,9.589074368143644,0.0,24.46339858657801,24.278541353819485,26.1790256236503,12.611123474374185,24.26546827384644,12.990104268152233,34.06528773554739,9.473725907600098,11.336137335354508,0.0,27.96783917620146,0.0,1.9163831598729693,0.4565727224824925,17.502919128000304,0.13373907436158117,7.853076070393353,0.0,0.4166666666666667,30,0,6,0,1,1,2,0,2,6,0,6,9,0,1,1,3,3.4120000000000017,117.20750000000005,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)OC(=O)C -209,12.925885837426101,12.925885837426101,0.06561090581552342,-4.353379436967331,0.6372717814086155,436.4740000000001,409.2580000000001,436.197377384,168,0,0.41598542030312663,-0.49084850768172256,0.49084850768172256,0.41598542030312663,1.096774193548387,1.7741935483870968,2.3870967741935485,19.413185992825838,10.100270032650911,2.308035871679008,-2.3662825581164366,2.3145140745161705,-2.489102855007628,5.953950966617842,-0.1371120890743082,2.77342641152378,1.4372388654822008,863.115572375352,22.432510652501772,17.437930677467754,17.437930677467754,14.757370058712953,10.346705814953234,10.346705814953234,7.6016786119528925,7.6016786119528925,5.319660124085864,5.319660124085864,3.551924211354276,3.551924211354276,-2.579999999999999,7375139.888346621,23.090883761461825,10.152042770569128,6.447992292464775,179.58260406132655,14.743300079491233,18.460360185545127,5.783244946364939,0.0,0.0,6.176298517443475,9.694446914922299,0.0,13.171245143024459,0.0,12.990104268152233,42.46456947923127,50.39544141886944,5.563451491696996,27.80917267573703,11.470631221048501,0.0,4.899909730850478,0.0,25.62482372780841,44.230573724926266,59.65783953108687,0.0,5.749511833283905,9.636772684650527,18.858631417708022,5.749511833283905,0.0,61.22431245388021,6.176298517443475,0.0,29.265998990082444,48.53093654769288,0.0,0.0,0.0,53.010000000000005,17.843716396888773,23.07230972193699,0.0,12.390126910877857,56.14495325215334,6.06636706846161,12.13273413692322,30.33183534230805,11.823646930541102,4.899909730850478,4.736862953800049,44.38592266230364,0.0,15.641669686775332,10.293088790051272,0.54582559282827,0.649933877260054,12.208599346649919,-4.606158224650816,4.797784935448997,0.0,0.43478260869565216,31,1,5,0,1,1,2,0,2,5,1,8,8,0,1,1,3,3.8600000000000034,112.66230000000006,0,1,1,0,0,0,0,0,0,0,1,1,0,1,0,2,0,0,0,0,0,0,0,0,0,3,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,1,0,0,3,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)O -210,11.661438823255844,11.661438823255844,0.10956380731487592,-0.6178587700512306,0.6905188686519643,363.45700000000005,338.2570000000001,363.18344366,140,0,0.16210158031600155,-0.4908900424894202,0.4908900424894202,0.16210158031600155,1.1481481481481481,1.8888888888888888,2.5925925925925926,16.489057135248174,9.870634170520477,2.1914269877598422,-2.230464797463071,2.3000586056038115,-2.2133619796637602,5.953926836603668,0.09863191959711425,2.7288793084239753,1.559415203771657,809.2769219564908,19.062267164498692,15.467934288642093,15.467934288642093,13.169035095596021,9.277925605316268,9.277925605316268,6.603449456899386,6.603449456899386,4.622909211925742,4.622909211925742,3.1563597243236257,3.1563597243236257,-2.849999999999999,1666406.5229649511,18.926736653151952,9.192799706197182,5.079912473372261,159.73698663138057,15.160178952647085,12.356393797796823,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,43.331592648832554,41.60197918543315,30.522955673530852,6.103966387748303,14.637927532712576,5.783244946364939,0.0,5.316788604006331,0.0,31.78725287945234,6.606881964512918,89.77324101609256,0.0,5.749511833283905,10.05365155780638,0.0,5.749511833283905,0.0,23.600620693466865,0.0,0.0,41.60472665916985,78.64633803269855,0.0,0.0,0.0,58.56,6.103966387748303,9.901064578912528,0.0,18.308032957039252,24.154606570832918,5.573104530069267,5.563451491696996,24.26546827384644,37.52274818471635,23.525542847763433,4.736862953800049,5.691712018140589,0.0,11.661438823255844,13.546078245350294,2.9961231551424357,0.9136348657270448,17.29619237082556,6.3537113581393,2.041109163418937,0.0,0.2608695652173913,27,2,4,0,1,1,2,0,2,4,2,4,8,0,0,0,3,4.193700000000003,106.72400000000003,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)C1=CC=C(C=C1)OCC(CC2=CNC=CC2C3=CC=CC=C3)O -211,9.938480792746216,9.938480792746216,0.0,0.0,0.10576614822556965,876.8790000000004,806.3190000000002,874.4100320600004,324,0,0.11537231659669224,-0.5079560024231974,0.5079560024231974,0.11537231659669224,0.543859649122807,0.8771929824561403,1.1754385964912282,35.45601012223469,9.734656934194861,2.4067774765125245,-2.319998723380257,2.4204088154153993,-2.3302122669475365,5.856356586835333,0.28840706193066773,3.6902557949300094,-9.112499684472672e-07,1546.5289548246826,35.72719310349883,33.954134301886356,37.22012062559726,23.93192831832671,18.661724063406695,18.661724063406695,15.892717849661242,15.892717849661242,10.773585612786773,10.773585612786773,8.516000454736844,8.516000454736844,-2.959999999999998,111518794197.21324,58.35808600544413,26.92505270709443,16.67094999088834,365.73824640635695,47.90878471335083,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.628132644719905,76.22588534645539,134.23499715618487,48.38377911181098,0.0,26.6416302973255,61.00290519408703,0.0,9.799819461700956,11.835812092322787,77.04985947511213,50.73587338979982,119.3156790621738,0.0,11.49902366656781,11.46733495432437,11.374772549367124,11.49902366656781,49.628132644719905,75.7099881945019,23.67162418464558,11.835812092322787,75.63204125725451,97.06187309538579,0.0,0.0,0.0,193.48000000000002,0.0,10.213054789681411,0.0,76.88668909115756,23.3348357588906,89.16824072239864,22.253805966787983,12.13273413692322,48.53093654769288,73.89297067123312,11.46733495432437,0.0,0.0,5.144414210128496,19.87696158549243,18.771976498598832,2.0284314107866255,32.213995123733234,6.756494621366555,15.707726549893827,0.0,0.45454545454545453,57,12,9,0,2,2,4,0,4,6,4,13,12,0,2,2,6,7.6265,249.54379999999955,0,0,0,2,0,0,0,2,0,0,0,0,0,0,0,2,0,2,0,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,4,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CC1(CCN(C1)CCC2=CC=C(C=C2)N)C3=CC(=CC=C3)O.CC(C)CC1(CCN(C1)CCC2=CC=C(C=C2)N)C3=CC(=CC=C3)O.O.O.O.Cl.Cl.Cl.Cl -212,9.938480792746216,9.938480792746216,0.16073677773578554,0.16073677773578554,0.7759361782876516,338.49500000000006,308.25500000000005,338.23581357999996,134,0,0.11537231659669224,-0.5079560024231974,0.5079560024231974,0.11537231659669224,1.16,1.92,2.6,16.25469575682119,9.734770554332009,2.393470131211926,-2.3199113211672344,2.4054364802878387,-2.330123572835086,5.391047191033069,0.2884387498463286,2.979059122239494,1.7010651049615053,695.4283369902328,17.863596551749424,15.410570570015464,15.410570570015464,11.965964159163358,9.33086203170335,9.33086203170335,7.946358924830631,7.946358924830631,5.386792806393392,5.386792806393392,4.258000227368425,4.258000227368425,-1.9999999999999993,521835.8283244477,17.8112,7.486111111111111,4.345679012345679,151.0260454354099,15.74010460285337,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.112942673227685,67.11749857809242,24.19188955590549,0.0,5.106527394840706,5.687386274683562,0.0,4.899909730850478,5.917906046161393,38.524929737556064,25.36793669489991,59.65783953108687,0.0,5.749511833283905,5.733667477162185,5.687386274683562,5.749511833283905,0.0,29.64070634342891,11.83581209232279,5.917906046161393,37.81602062862726,48.53093654769288,0.0,0.0,0.0,49.489999999999995,0.0,5.106527394840706,0.0,5.41499046939678,11.6674178794453,44.58412036119931,11.126902983393991,6.06636706846161,24.26546827384644,36.94648533561656,5.733667477162185,0.0,0.0,2.572207105064248,9.938480792746216,9.385988249299416,1.0142157053933127,16.106997561866613,3.3782473106832773,7.853863274946913,0.0,0.45454545454545453,25,3,3,0,1,1,2,0,2,3,2,3,6,0,1,1,3,4.206700000000003,104.85520000000005,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CC1(CCN(C1)CCC2=CC=C(C=C2)N)C3=CC(=CC=C3)O -213,9.871001389876264,9.871001389876264,0.0,0.0,0.8229117987801682,323.9080000000001,293.668,323.20159226,124,0,0.1153915876129802,-0.5079556583697897,0.5079556583697897,0.1153915876129802,1.3181818181818181,2.090909090909091,2.8181818181818183,35.45300100011537,9.587364258739369,2.4759924568664107,-2.543854829291608,2.487436101131007,-2.575515229878474,5.853035554563908,0.030326758992225686,2.462133874504191,1.7633320320454586e-06,518.1566892015022,15.035169427003234,14.139174295717744,14.95567087664547,10.058697303059605,8.624115681198132,8.624115681198132,7.312139403143314,7.312139403143314,6.156193593394244,6.156193593394244,4.537957595714242,4.537957595714242,-0.73,63779.11588515656,17.621162378524254,6.80004170502855,2.878641650043283,140.87114897454325,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,12.407033161179976,39.679221913385504,66.94451131647857,6.041840829147961,0.0,5.106527394840706,12.407033161179976,0.0,4.899909730850478,5.917906046161393,64.33215101224664,13.08951281182515,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,12.407033161179976,29.137790766664295,11.83581209232279,5.917906046161393,57.58140107416989,18.19910120538483,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,17.822023630576755,17.709258708593257,6.4208216229260096,49.89970228692317,0.0,12.13273413692322,31.73748839838396,0.0,0.0,0.0,2.7340017951625093,9.871001389876264,3.0936766319182,1.090904553115502,6.70760936318972,6.345062737528691,9.574410195875778,0.0,0.6842105263157895,22,1,2,1,1,2,1,0,1,2,1,3,4,0,1,1,3,4.528400000000006,95.07780000000005,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CCCCCN1CCC2(C(C1CC3=C2C=C(C=C3)O)C)C.Cl -214,11.15765220403027,11.15765220403027,0.16573034769463346,-2.664028604497354,0.49494450401313916,335.31200000000007,318.17600000000004,335.10050188400004,128,0,0.3639538599393813,-0.47725953042940283,0.47725953042940283,0.3639538599393813,1.25,1.9583333333333333,2.6666666666666665,16.759316542893252,9.99254301384702,2.5124606939369616,-2.391903126316396,2.356443472289483,-2.5934754294659523,5.924225348537678,-0.32976310843012363,2.5428003682457563,1.9764360180372613,780.1100193453146,17.48276318419594,12.49420872647423,12.49420872647423,11.315186252107061,7.252565685512309,7.252565685512309,5.660740111824249,5.660740111824249,3.9482532695518264,3.9482532695518264,2.634629203090799,2.634629203090799,-2.3899999999999997,227956.96741249555,16.46716269299884,5.913351858897027,2.7595094512850302,136.2023274489369,30.896640010325058,6.103966387748303,5.749511833283905,6.290026729335213,5.7871111525705965,5.969305287951849,4.736862953800049,4.794537184071822,0.0,0.0,30.33183534230805,11.452591282926406,11.807045837390806,11.791352662431866,34.69437267103474,22.429139991565005,0.0,0.0,0.0,30.705892280328424,5.733667477162185,36.39820241076966,0.0,5.749511833283905,10.470530430962235,5.687386274683562,5.749511833283905,0.0,50.68048552471708,9.53140013787187,0.0,6.4208216229260096,36.39820241076966,0.0,10.772448428929591,0.0,142.47,36.675197568280275,20.11411936859394,0.0,11.436898107967467,5.386224214464796,5.386224214464796,0.0,24.26546827384644,12.13273413692322,0.0,20.313920779602988,10.54122330876795,0.0,11.15765220403027,40.31122460713956,6.147094120055429,-4.185389306185437,10.499511308738628,-5.387982909213069,0.0,0.0,0.3125,24,6,8,0,1,1,2,0,2,7,5,8,3,0,1,1,3,0.04219999999999957,83.07760000000002,1,3,2,1,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(C(C(OC1(C(=O)O)O)OC2=C(C=CC3=CC=CC=C32)N)O)O -215,5.886111111111111,5.886111111111111,0.0,0.0,0.24906498590853557,486.21999999999997,453.96399999999994,486.060409644,114,0,0.10436509958584507,-1.0,1.0,0.10436509958584507,0.9444444444444444,1.3888888888888888,1.7222222222222223,126.90500028450091,10.319187915610662,2.1817654821026364,-2.3270972421726186,2.031058658535061,-2.997,4.4684561814622485,-0.9065223527399154,2.144362356644181,-1.1249996595001056e-06,191.92049044250842,12.819990956308912,13.171488602604597,17.486485184957242,7.222273974863543,6.477954963084098,6.477954963084098,6.129872320894193,6.129872320894193,3.365205649370334,3.365205649370334,1.8381441756831072,1.8381441756831072,1.3399999999999999,1621.1379416230009,24.36413672734682,11.049208785202081,12.377708710080002,148.45929677696083,61.65620491971341,19.193479199573453,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.771211599071872,0.0,47.88708270704682,61.65620491971341,0.0,0.0,0.0,0.0,26.875177986820173,60.97659551887197,0.0,0.0,0.0,47.95328025052412,0.0,0.0,0.0,76.04662362200952,4.736862953800049,0.0,20.771211599071872,0.0,0.0,0.0,0.0,9.23,0.0,0.0,0.0,47.95328025052412,6.103966387748303,28.66245649172732,13.08951281182515,0.0,0.0,48.961899529780624,4.736862953800049,7.961450617283951,0.0,0.0,0.0,0.0,0.0,0.0,0.3492243008314435,12.103786533131771,8.918871882086167,1.0,18,0,3,0,0,0,0,0,0,1,0,5,8,0,0,0,0,-4.407899999999994,70.44680000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,CC[N+](C)(CC)CCOC(C)C[N+](C)(C)C.[I-].[I-] -216,12.351593355738377,12.351593355738377,0.2679431216931216,0.2679431216931216,0.8474930572952888,334.463,308.25500000000005,334.20451345199996,130,0,0.22237617312397248,-0.33416567695087024,0.33416567695087024,0.22237617312397248,0.92,1.4,1.84,16.15367182538134,9.951471726270052,2.43359885542101,-2.4427407610313083,2.36961500565517,-2.559374365662381,5.767312108566203,-0.13654901073277312,2.932629394992978,1.649420612230423,661.8217830578981,17.225403871315223,14.843762886861658,14.843762886861658,12.275188245478668,9.427153952127886,9.427153952127886,7.217366506963936,7.217366506963936,5.69661882256829,5.69661882256829,4.62093360527434,4.62093360527434,-2.1299999999999994,956271.7931193102,16.34447116346503,7.007246671667415,3.089056817688691,149.8074456029191,4.899909730850478,0.0,0.0,5.907179729351506,0.0,0.0,9.694446914922299,0.0,0.0,0.0,67.58740788430673,23.96854622924601,31.594016093047085,6.041840829147961,4.794537184071822,5.907179729351506,0.0,9.799819461700956,0.0,44.311724555912534,13.08951281182515,71.7905736680101,0.0,0.0,0.0,0.0,0.0,0.0,40.88019366117353,4.794537184071822,0.0,43.3549458810106,60.6636706846161,0.0,0.0,0.0,23.550000000000004,0.0,4.794537184071822,0.0,6.041840829147961,24.411683010573437,25.93115605767717,11.126902983393991,0.0,6.923737199690624,70.46349014631706,0.0,0.0,0.0,17.125389652034674,0.0,2.6729038065843627,0.3223353909465023,22.561423458629445,2.9029872693644334,3.914960422440581,0.0,0.4090909090909091,25,0,3,0,2,2,2,0,2,2,0,3,4,0,2,2,4,3.8612000000000037,100.24700000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)N1C2CCC1CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4 -217,11.948689499381569,11.948689499381569,0.30229633242308096,0.30229633242308096,0.8038967588521791,328.45600000000013,300.232,328.21507813599993,130,0,0.2218952039718458,-0.4938893698230513,0.4938893698230513,0.2218952039718458,1.1666666666666667,1.8333333333333333,2.4166666666666665,16.476046760068236,10.132628903044306,2.395896149445937,-2.4017230613968823,2.298427599382994,-2.5461160183887634,5.756704494831128,-0.13364890957405628,2.836734492981005,1.543889611227864,567.8065743777477,16.940946820939054,14.779473393750486,14.779473393750486,11.707039898056804,9.13799537861324,9.13799537861324,6.638483129661435,6.638483129661435,5.106210541424896,5.106210541424896,3.8679335299646382,3.8679335299646382,-1.8099999999999998,387044.05422232836,17.02736630276947,7.841318415495764,3.807485563097205,144.63406205176418,9.636772684650527,5.749511833283905,0.0,5.907179729351506,0.0,0.0,9.694446914922299,0.0,0.0,0.0,31.208511550281603,37.46156607416286,38.13877249895966,6.606881964512918,9.53140013787187,11.983199836185387,0.0,9.799819461700956,0.0,45.193620926455196,26.241151182250643,35.90493987237732,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,54.03183203159902,4.794537184071822,0.0,38.673390759856275,30.34148838068032,0.0,6.076020106833881,0.0,32.78,0.0,4.794537184071822,0.0,0.0,31.018564975086356,25.38378105102163,18.405094737549014,0.0,25.980208536304467,34.084593812291935,4.736862953800049,5.470941530904069,0.0,16.58708808538505,0.0,1.1996266038555001,1.2230441708415127,9.277582474577425,7.484360213310196,7.424023587792917,0.0,0.55,24,0,4,0,2,2,1,0,1,3,0,4,6,0,2,2,3,3.1837000000000018,97.03200000000007,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)N1CC2CCC(C1)N2CC=CC3=CC=C(C=C3)OCC -218,11.888383408919122,11.888383408919122,0.19505196523053625,-0.7046730914588044,0.46088005512240954,226.27599999999995,208.13199999999998,226.131742436,90,0,0.39653219357789227,-0.4588445801788508,0.4588445801788508,0.39653219357789227,1.25,1.8125,2.3125,16.538706512439685,10.170359095049431,2.433274543838161,-2.3822816975188563,2.290694027816218,-2.5600892479234796,6.321575694175317,-0.1623012835767223,2.501588096534647,2.051273939711292,291.6048004293374,11.706742302257043,9.809406506703496,9.809406506703496,7.6302289553358,5.810821218110543,5.810821218110543,4.5391008162863535,4.5391008162863535,3.3493057497619407,3.3493057497619407,2.7435559244001593,2.7435559244001593,-1.1,4983.163488297017,11.387322495154464,4.410859823420607,1.9132277625915106,95.33326663473832,14.536682415501005,0.0,0.0,0.0,0.0,11.876485017303356,4.794537184071822,4.794537184071822,0.0,0.0,0.0,26.813052428219834,25.17319447012107,6.606881964512918,14.325937321943691,11.876485017303356,0.0,9.799819461700956,0.0,31.849062103838566,26.744066759015258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.50405289631548,14.325937321943691,0.0,19.765380445542643,0.0,0.0,0.0,0.0,49.85000000000001,11.876485017303356,9.589074368143644,0.0,18.69056362280884,0.0,25.93115605767717,0.0,11.823646930541102,0.0,11.947581713527669,4.736862953800049,4.764420115268329,0.0,27.257690145502643,0.0,0.0,-1.1607379062736194,0.3901039304610725,2.000300925925926,3.695146841143865,2.0530759479717813,0.8181818181818182,16,0,5,0,2,2,0,0,0,4,0,5,1,0,2,2,2,-0.14550000000000018,57.78600000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)C(=O)N1C2CCC1CN(C2)C -219,11.730092120181407,11.730092120181407,0.35486394557823164,0.35486394557823164,0.6598463408034894,196.29399999999995,176.13399999999996,196.15756326,80,0,0.22237616464761736,-0.334166870378924,0.334166870378924,0.22237616464761736,1.2142857142857142,1.7857142857142858,2.2142857142857144,16.15364651326091,10.148924429693562,2.4058963779343725,-2.4023537460097635,2.2982627353253515,-2.549678038525348,5.766810278356092,-0.13607387617937772,2.47696498497927,2.060823366900348,215.32742113841175,10.129392033067417,9.200016706962318,9.200016706962318,6.757550155273626,5.793572135348567,5.793572135348567,4.391755834720133,4.391755834720133,3.595443712310399,3.595443712310399,2.838258489780393,2.838258489780393,-0.5700000000000001,2202.021871646571,9.965190555980577,3.8906920374934497,1.5383711540610017,86.05819930518767,4.899909730850478,0.0,0.0,5.907179729351506,0.0,0.0,9.694446914922299,0.0,0.0,0.0,13.847474399381248,19.386399651764595,31.594016093047085,0.0,4.794537184071822,5.907179729351506,0.0,9.799819461700956,0.0,45.193620926455196,19.634269217737724,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.4249500670861,4.794537184071822,0.0,33.10993926815928,0.0,0.0,0.0,0.0,23.550000000000004,0.0,4.794537184071822,0.0,0.0,24.411683010573437,19.634269217737724,12.841643245852019,0.0,6.923737199690624,16.72355666139158,0.0,0.0,0.0,16.362962490551777,0.0,0.0,0.35486394557823164,1.0299074074074073,3.0961689814814815,7.489430508314436,0.0,0.9090909090909091,14,0,3,0,2,2,0,0,0,2,0,3,2,0,2,2,2,1.0915,56.06100000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)N1C2CCC1CN(C2)CC -220,13.542904113066001,13.542904113066001,0.0,-1.8182403681041843,0.3971408540796825,522.4830000000002,490.2270000000002,521.156555984,178,0,0.3474719048089084,-1.0,1.0,0.3474719048089084,0.8529411764705882,1.2941176470588236,1.7647058823529411,79.90400050465641,9.858445029877048,2.531375322756777,-2.46812048943408,2.4390338605763557,-2.9960067896467155,5.851584618977593,-0.9612553981021131,3.0091209665763934,2.7379952538334956e-06,1036.633055426071,22.890694289244873,19.51672699628288,21.102723535397583,15.99800368971491,11.932490430565805,11.932490430565805,9.816737441738688,9.816737441738688,7.88971086288001,7.88971086288001,6.022184002923344,6.022184002923344,-2.469999999999999,45565770.7106733,24.648155355659704,10.026131890259364,4.445676513021189,212.10010083392206,31.307872058461662,12.648722793660877,0.0,5.601050810983688,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,90.99550602692418,11.126902983393991,31.246737983401033,19.13135364097311,36.10240924253348,5.969305287951849,0.0,0.0,0.0,56.01674175464453,7.04767198267719,107.68586050201517,0.0,0.0,16.981450852126283,0.0,0.0,0.0,40.79418356920859,21.677207354768132,0.0,42.37364096679502,90.99550602692418,0.0,0.0,0.0,46.53,11.570356098935537,9.901064578912528,0.0,23.085417239874587,23.210584641689913,36.71107375531123,5.563451491696996,24.26546827384644,36.39820241076966,37.37950732498524,4.736862953800049,7.1043393889159585,0.0,13.542904113066001,11.719608525835945,0.6023450290115584,-0.5801273748964941,29.840594813507597,3.819482874161805,1.0087380523133138,2.3587812447509866,0.3448275862068966,34,1,4,0,2,2,3,0,3,3,1,5,6,0,2,2,5,1.8099,128.13720000000004,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CC5=CC=CC=C5.[Br-] -221,13.542904113066001,13.542904113066001,0.17044180943982656,-1.8182403681041843,0.4403951970783796,442.5790000000001,410.3230000000002,442.23767030408993,170,0,0.3474719048089084,-0.45921568388755735,0.45921568388755735,0.3474719048089084,0.8484848484848485,1.303030303030303,1.7878787878787878,16.558931616410295,9.858445029938807,2.531370215599565,-2.4681204887815835,2.4390304132636764,-2.582846614143809,5.851583235947911,-0.9612553787513393,3.0091209665763934,1.3580882757658204,1030.1243247623884,22.890694289244873,19.138762523273652,19.138762523273652,15.99800368971491,11.932490430565805,11.932490430565805,9.816737441738688,9.816737441738688,7.88971086288001,7.88971086288001,6.022184002923344,6.022184002923344,-2.949999999999999,45565770.7106733,21.872706092146593,8.770419668834974,3.9832744910919122,195.58739872147456,14.326421206335379,12.648722793660877,0.0,5.601050810983688,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,90.99550602692418,11.126902983393991,31.246737983401033,19.13135364097311,19.120958390407203,5.969305287951849,0.0,0.0,0.0,56.01674175464453,7.04767198267719,107.68586050201517,0.0,0.0,0.0,0.0,0.0,0.0,40.79418356920859,21.677207354768132,0.0,42.37364096679502,90.99550602692418,0.0,0.0,0.0,46.53,11.570356098935537,9.901064578912528,0.0,6.103966387748303,23.210584641689913,36.71107375531123,5.563451491696996,24.26546827384644,36.39820241076966,37.37950732498524,4.736862953800049,7.1043393889159585,0.0,13.542904113066001,11.719608525835945,0.6023450290115584,-0.5801273748964941,29.840594813507597,3.819482874161805,1.0087380523133138,2.3587812447509866,0.3448275862068966,33,1,4,0,2,2,3,0,3,3,1,4,6,0,2,2,5,4.805900000000005,128.13720000000004,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CC5=CC=CC=C5 -222,12.35952522675737,12.35952522675737,0.17078987150415736,0.17078987150415736,0.7556878555977375,256.34900000000005,236.18899999999994,256.15756326,100,0,0.246662419661224,-0.33061885860527485,0.33061885860527485,0.246662419661224,1.1578947368421053,1.7894736842105263,2.4210526315789473,16.153324674076437,10.144374940719809,2.3998765044847863,-2.3852689577208706,2.292504977780016,-2.5367930031255614,5.9210664304247835,-0.13071249391985273,2.695490578828632,1.6993508164377744,468.78211731016074,13.242276208189782,11.327255028916605,11.327255028916605,9.237183443017884,6.978158216911237,6.978158216911237,5.595732675265547,5.595732675265547,4.137158056561524,4.137158056561524,3.291288863242904,3.291288863242904,-1.6099999999999999,34588.53510752901,12.425156598056079,5.174544530806688,2.562928144545054,114.06074836467086,9.799819461700956,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,30.33183534230805,31.528786827060085,31.24921457695495,0.0,4.794537184071822,11.983199836185387,0.0,9.799819461700956,0.0,24.925324904147942,20.13718479450234,41.97130694083893,0.0,0.0,0.0,0.0,0.0,0.0,47.92786564385073,4.794537184071822,0.0,18.405094737549014,36.407855449141934,0.0,6.076020106833881,0.0,23.55,0.0,4.794537184071822,0.0,5.907179729351506,12.083681658295921,31.494607549374166,0.0,6.076020106833881,36.407855449141934,16.847491444378146,0.0,0.0,0.0,16.796492819349965,0.0,1.0808559565801632,0.17078987150415736,10.82518250818846,5.950311476442429,2.0305892542202066,2.1457781137146217,0.4375,19,0,3,0,2,2,1,0,1,2,0,3,2,0,2,2,3,2.0047999999999995,76.62900000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CC2CCC(C1)N2C(=O)C=CC3=CC=CC=C3 -223,11.992277643342307,11.992277643342307,0.35730825354833295,0.35730825354833295,0.7279406261770047,267.4169999999999,238.18499999999995,267.231062548,110,0,0.22237616471465724,-0.3341668509327612,0.3341668509327612,0.22237616471465724,1.105263157894737,1.6842105263157894,2.1578947368421053,16.153660825746154,10.143537719543373,2.4099691192119876,-2.412093495288955,2.3000941378452255,-2.5611406460952555,5.766856978336963,-0.13617146073507644,2.699723149830561,1.8444891426267649,289.765812055648,13.828062645816686,12.76855064602192,12.76855064602192,9.189401807851764,7.949362214585628,7.949362214585628,5.826017589486867,5.826017589486867,4.775112839844034,4.775112839844034,3.585311062109722,3.585311062109722,-0.6100000000000001,24815.855193242518,14.791944718770356,6.707778430948258,3.2886351653688,117.27780143297748,9.799819461700956,0.0,0.0,5.907179729351506,0.0,0.0,9.694446914922299,0.0,0.0,0.0,20.771211599071872,25.93115605767717,44.68352890487223,0.0,4.794537184071822,5.907179729351506,0.0,14.699729192551434,0.0,52.11735812614582,39.26853843547545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,71.9591290156743,4.794537184071822,0.0,40.0336764678499,0.0,0.0,0.0,0.0,26.790000000000006,0.0,4.794537184071822,0.0,0.0,24.411683010573437,39.26853843547545,12.841643245852019,0.0,6.923737199690624,28.547203591932682,0.0,0.0,0.0,19.227870991792802,0.0,0.0,0.35730825354833295,0.9775982615268328,3.0722224356531713,13.198333390812198,0.0,0.9333333333333333,19,0,4,0,2,2,0,0,0,3,0,4,6,0,2,2,2,1.4134000000000002,78.17500000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,3,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)N1C2CCC1CN(C2)CCN(CC)CC -224,12.929898589065257,12.929898589065257,0.16250052490131828,-0.3647502519526338,0.7374937103018554,364.48900000000003,336.2650000000001,364.215078136,142,0,0.3174722330762799,-0.46361413970247284,0.46361413970247284,0.3174722330762799,0.9629629629629629,1.4814814814814814,2.0,16.534160174522402,9.913370403939727,2.36772028650386,-2.3829125231157877,2.284268385947899,-2.5207353714761176,5.817780260758668,-0.14458570291294953,2.9079956382915197,1.378293870911866,695.9883694739938,18.639617433688315,15.959117958512069,15.959117958512069,13.220346690612276,9.92960386878928,9.92960386878928,7.731919035580135,7.731919035580135,6.0762933368691545,6.0762933368691545,4.49780080494689,4.49780080494689,-2.169999999999999,2321313.334257482,18.205323124111292,8.237607293133586,4.068837002633709,161.28593294682258,4.736862953800049,12.52478801067431,0.0,0.0,0.0,5.969305287951849,14.594356645772777,0.0,0.0,0.0,60.6636706846161,31.0162182119232,31.717950876033647,0.0,9.53140013787187,5.969305287951849,0.0,9.799819461700956,0.0,30.843230950309334,33.288823164927834,71.7905736680101,0.0,0.0,0.0,0.0,0.0,0.0,61.14162957287655,9.53140013787187,0.0,29.8864522754074,60.6636706846161,0.0,0.0,0.0,32.78,0.0,4.794537184071822,0.0,11.887211334113243,18.69056362280884,30.761172201131714,12.841643245852019,0.0,60.6636706846161,16.847491444378146,4.736862953800049,5.739267998866213,0.0,17.90112995506845,0.0,1.9561884138922385,-0.527250776853952,21.148090230088993,2.5863944148556066,3.456084610535368,2.2400951535470837,0.43478260869565216,27,0,4,0,2,2,2,0,2,4,0,4,6,0,2,2,4,3.1401000000000012,106.69900000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C2CCC1CN(C2)CCOC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4 -225,13.825150226757373,13.825150226757373,0.01611111111111141,-1.043778344671202,0.9199559263422528,350.46200000000005,324.2540000000001,350.199428072,136,0,0.23967634303416074,-0.39454525243866195,0.39454525243866195,0.23967634303416074,0.9615384615384616,1.4230769230769231,1.8461538461538463,16.254752295748315,9.733264961633898,2.475932372973491,-2.432821755853949,2.3673053256197725,-2.5870374635177007,5.922649474287581,-0.14008569604082066,2.9069207508853467,1.7720522113887374,708.7264196867916,18.148053602125593,15.21362621317199,15.21362621317199,12.663869018582144,9.397939373521348,9.397939373521348,7.556096536026399,7.556096536026399,6.269970938477885,6.269970938477885,4.658572192946662,4.658572192946662,-2.169999999999999,1385496.568286974,17.254187770516843,6.857925613306719,2.646026990954287,154.60167935511512,10.006437125691184,5.41499046939678,0.0,5.907179729351506,0.0,0.0,9.694446914922299,0.0,0.0,0.0,60.6636706846161,31.0162182119232,25.17319447012107,6.606881964512918,9.901064578912528,5.907179729351506,0.0,9.799819461700956,0.0,30.340315373544723,26.744066759015258,71.7905736680101,0.0,0.0,0.0,0.0,0.0,0.0,59.64127500320434,10.209527653468601,0.0,23.96854622924601,60.6636706846161,0.0,0.0,0.0,43.78,5.41499046939678,9.901064578912528,0.0,12.514061693864424,12.083681658295921,37.05805904107116,0.0,0.0,65.56358041546657,11.947581713527669,0.0,0.0,0.0,18.221969009826154,10.525971434870245,0.6598790627362057,0.01611111111111141,20.283053350970018,2.2931461010330056,1.2520174319727893,2.16451916414714,0.4090909090909091,26,1,4,0,2,2,2,0,2,3,1,4,4,0,2,2,4,2.2700000000000005,101.90280000000004,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C2CCC1CN(C2)C(=O)C(CO)(C3=CC=CC=C3)C4=CC=CC=C4 -226,11.900930335097001,11.900930335097001,0.2712042286050218,-0.2712042286050218,0.6666207311798708,289.379,266.19499999999994,289.17902697600005,114,0,0.337667199889608,-0.4607322424312181,0.4607322424312181,0.337667199889608,1.2380952380952381,1.8571428571428572,2.4761904761904763,16.533411320228677,10.179360404969275,2.3654646835115263,-2.382239987745964,2.274551909103667,-2.52039105861274,5.892353775432067,0.036755248152237206,2.702266266110076,1.440498526182981,488.7484822252638,14.819626477379408,12.495016343374312,12.495016343374312,10.131030293135234,7.6022535995996545,7.6022535995996545,6.067969481406559,6.067969481406559,4.710000740217117,4.710000740217117,3.353514984919976,3.353514984919976,-1.5899999999999996,80830.1885518846,14.351582034961204,6.034183187114694,3.1919647076798396,125.2037873233747,10.470530430962235,6.606881964512918,0.0,0.0,0.0,5.969305287951849,9.799819461700956,4.794537184071822,0.0,0.0,0.0,44.15478350237565,37.40533715071721,5.563451491696996,9.53140013787187,11.656691562635412,0.0,9.799819461700956,0.0,24.925324904147942,39.02249064209002,29.828919765543436,0.0,0.0,5.733667477162185,5.687386274683562,0.0,0.0,61.14162957287655,4.736862953800049,0.0,23.199631921620835,24.26546827384644,0.0,0.0,0.0,58.8,0.0,4.794537184071822,0.0,5.969305287951849,29.941401389189394,19.634269217737724,12.841643245852019,24.26546827384644,0.0,16.847491444378146,10.470530430962235,5.353394982993198,0.0,16.813110828285584,0.0,6.815101599158931,-0.2712042286050218,8.193022622118942,2.589071038140233,3.451149341279212,2.22302048329559,0.5625,21,2,5,0,2,2,1,0,1,5,1,5,4,0,2,2,3,1.204,82.14990000000004,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,2,0,1,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C2CCC1CN(C2)CCOC(=O)C3=CC=C(C=C3)N -227,12.191603835978835,12.191603835978835,0.0524650415721839,-0.2730064247921389,0.4620069959167284,366.299,342.1069999999999,365.09904110800005,120,0,0.33790230321463327,-0.45865826608051224,0.45865826608051224,0.33790230321463327,1.1818181818181819,1.7272727272727273,2.272727272727273,79.91872618007696,10.000475044860556,2.3948797216578015,-2.354010462490499,2.3541240858120016,-2.4297171446229897,9.08493647223341,-0.14453369810267316,2.78011386331645,8.471663419815451e-07,503.07825801321565,16.112519696192862,13.296010708886659,14.882007248001363,10.64786704554084,7.699253134762297,9.285249673877,5.893766651573695,5.893766651573695,4.697338053637497,4.697338053637497,3.4374880583767253,3.4374880583767253,-1.13,107279.03375765517,17.227434890336944,7.929964118590447,3.7907795916110363,141.0177229119382,9.636772684650527,6.103966387748303,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,52.8407149238559,31.285771944052247,24.92532490414794,5.573104530069267,9.53140013787187,27.472353715970463,0.0,4.899909730850478,0.0,43.87093453774827,12.880677206503233,42.47422251760354,0.0,0.0,0.0,0.0,0.0,15.929943897949348,41.93754027134978,9.53140013787187,0.0,31.246737983401033,36.91077102590655,0.0,5.573104530069267,0.0,29.54,0.0,4.794537184071822,0.0,12.073271675700152,17.65678618836519,18.405094737549014,12.841643245852019,0.0,36.164840566134096,34.45646129507551,4.736862953800049,5.671538170823885,2.9375,14.632430555555555,0.0,1.2965504010246078,1.5394935752078611,10.681913366815964,4.432739883373,3.874030297304107,2.1838037498950196,0.5,22,0,3,0,2,2,1,0,1,3,0,4,3,0,2,2,3,3.8793000000000033,94.01400000000007,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,2,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3.CBr -228,12.485609489166038,12.485609489166038,0.024538559250861125,-0.6266524943310663,0.8406411346368894,319.40100000000007,294.20099999999996,319.17835828,126,0,0.3155498925091362,-0.4967682124146146,0.4967682124146146,0.3155498925091362,1.2608695652173914,1.8695652173913044,2.391304347826087,16.54515125431209,9.979343679821543,2.4002458091192884,-2.3580434138807074,2.356845201399816,-2.4346030845144706,5.78182843413148,-0.15482639509672064,2.7703412959887896,1.6338247477319692,530.457496557022,16.396976746569035,13.773508121841253,13.773508121841253,11.117723500579764,8.292617635048877,8.292617635048877,6.589085754916676,6.589085754916676,5.323066318992671,5.323066318992671,3.856440905082799,3.856440905082799,-1.5899999999999996,211676.23774391145,16.274207510527287,6.888761106264928,3.3546527978392175,136.74172616665476,19.480163033291284,17.7713842671936,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,12.13273413692322,50.42714410300144,12.083681658295921,13.716679505790452,19.374790486512623,5.969305287951849,0.0,4.899909730850478,0.0,49.78884058390966,20.76435148846764,29.828919765543436,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,54.92774194815489,9.53140013787187,0.0,37.164644029562425,24.26546827384644,0.0,0.0,0.0,59.0,5.917906046161393,9.901064578912528,0.0,18.68015364021307,12.083681658295921,24.154606570832918,12.841643245852019,31.375265815123974,0.0,11.947581713527669,9.473725907600098,10.849444752629207,0.0,14.899631868051783,9.623918257117662,0.7585179936172003,-0.22635624002687482,8.250988474208171,4.163212838425126,-0.245394778281683,3.759370167592744,0.6111111111111112,23,1,5,0,2,2,1,0,1,5,1,5,5,0,2,2,3,1.9395,86.50780000000006,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=C(C=C3)OC -229,11.46634731670446,11.46634731670446,0.0806319286974051,-1.5900683946418075,0.41670895717665973,255.27,238.13399999999996,255.110672644,100,0,0.32515461362847353,-0.5079563755680144,0.5079563755680144,0.32515461362847353,1.4444444444444444,2.111111111111111,2.6666666666666665,16.64583739003571,10.067399904201988,2.2145125730599764,-2.1713351956969857,2.123297886548273,-2.3898163901602163,5.755911338277824,-0.18537931531240665,2.2807247441156826,2.5460442868294706,407.20917280120364,13.706742302257043,9.984046302131157,9.984046302131157,8.396754605515326,5.499816084657842,5.499816084657842,4.048572084264992,4.048572084264992,2.3185088681803068,2.3185088681803068,1.3255805540973762,1.3255805540973762,-1.6300000000000001,7416.9168678642,14.431087354917532,6.342426390875289,4.325223204566315,104.61871508902803,25.790112615484354,17.895319050180166,0.0,6.290026729335213,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,12.13273413692322,31.040744451236847,0.0,0.0,24.85098232239399,5.969305287951849,0.0,0.0,5.733667477162185,31.78039276884811,0.0,29.828919765543436,0.0,5.749511833283905,5.733667477162185,0.0,5.749511833283905,0.0,39.72472141870544,15.95222176079788,0.0,12.487188691387619,24.26546827384644,0.0,0.0,0.0,113.01,24.405139234183327,9.901064578912528,0.0,12.170333456209914,5.563451491696996,0.0,19.056471336613843,12.13273413692322,0.0,4.736862953800049,15.946722266843596,4.555133692365835,0.0,11.46634731670446,27.396629449644873,6.271052532123962,-0.7325691295036527,5.355440327352754,-2.602415018476527,1.2903808297882975,0.0,0.4166666666666667,18,5,6,0,0,0,1,0,1,6,4,6,5,0,0,0,1,-0.4956000000000003,63.56580000000003,0,2,2,0,0,0,0,1,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C(O)OC(=O)C(CC1=CC(=CC=C1)O)N)O -230,9.553611111111111,9.553611111111111,0.3263652379633617,-1.2570370370370372,0.3795441812849528,541.0730000000003,511.84100000000035,540.1598040879999,194,0,0.32806586375914176,-0.4780707501605797,0.4780707501605797,0.32806586375914176,0.8648648648648649,1.4324324324324325,2.0,35.49569257665935,10.046804529624202,2.196685053975926,-2.343521714813871,2.3560998938411224,-2.4714957706476777,7.992655283163245,-0.13371439576970864,2.9229137232669316,4.1353440490632495e-07,1126.0873101410652,26.45960838999722,20.188885642364237,21.761311169310417,17.918723993369937,11.723929866235341,13.150649129225224,8.10035445723853,9.749776382298739,5.542873103982909,7.090790252838118,3.7185364981201907,5.143004921258659,-3.4,178723313.3573905,28.175684888271682,14.990631619665129,9.874403498783707,225.16720301682963,15.11296452053189,0.0,0.0,5.948339280986494,0.0,11.938610575903699,4.899909730850478,19.55703141003806,0.0,11.761884949391115,54.06550936946379,29.32600418877882,68.0449963069449,5.249938029982174,19.802129157825057,41.249774696513825,0.0,14.867866772744893,0.0,5.249938029982174,43.37654536716014,101.35893433864534,0.0,0.0,4.899909730850478,5.948339280986494,0.0,23.36282483962363,75.49616777463969,9.589074368143644,0.0,16.376841013376165,85.20939804151001,5.022633313741326,0.0,0.0,106.86,11.938610575903699,9.589074368143644,0.0,0.0,17.401978243649936,49.447608231037485,11.126902983393991,0.0,42.3546732980021,62.232345982826644,21.813994679913925,0.0,8.099350617851844,32.651064281240004,16.733984017600765,2.6412164600250128,-0.5856325538482268,20.848024018301068,4.738422833129272,5.151348103478034,0.0,0.25925925925925924,37,2,8,0,1,1,2,1,3,7,2,10,9,0,1,1,4,4.486600000000003,147.29159999999987,2,0,0,0,0,2,0,0,2,2,2,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1CN(CCN1CCSC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=NC=CC=N4.C(=CC(=O)O)C(=O)O -231,9.553611111111111,9.553611111111111,0.3887784769810382,-1.2570370370370372,0.353550442057731,537.0560000000002,503.79200000000037,536.2077998359998,200,0,0.32806586375914176,-0.49668783263804817,0.49668783263804817,0.32806586375914176,0.868421052631579,1.4736842105263157,2.0526315789473686,35.495692294743456,9.881426455367759,2.201697307446013,-2.364716510649456,2.2949149750943927,-2.463980091679475,6.300961468601942,-0.1337143957697106,2.9409587007534825,4.3583324954960065e-07,1176.7797794365429,27.3298518780003,21.37180872055395,22.127737666572404,18.350575645948076,12.411262360789642,12.78922683379887,8.84347305259464,9.279908833066623,6.3675649223909305,6.619541237730416,4.397327607399443,4.523315765069186,-3.809999999999999,266799067.79843473,28.7565273565775,14.809328037695433,9.248153123020476,228.08328437347487,19.84982747433194,5.749511833283905,0.0,0.0,0.0,11.938610575903699,4.899909730850478,9.589074368143644,0.0,0.0,60.1318764379254,48.35794928607901,61.02535854036595,7.109797541277533,24.538992111625106,29.226936740819774,0.0,4.899909730850478,0.0,12.338727669087403,44.73348930169089,107.16434840080403,0.0,5.749511833283905,9.636772684650527,5.687386274683562,5.749511833283905,11.600939890232516,66.885154667276,9.589074368143644,0.0,23.465630652481394,91.0148121036687,5.022633313741326,0.0,0.0,90.31000000000002,11.938610575903699,9.589074368143644,0.0,0.0,18.069946259829155,49.91674879951411,16.814289258077554,7.109797541277533,18.19910120538483,70.46349014631707,26.550857633713974,5.377784786763022,6.123664205902729,24.144349112459835,16.41539448657565,3.95164990689279,-1.205298369907545,27.514470204712914,2.217730380923923,5.3482590283460585,1.723107368441732,0.26666666666666666,38,2,7,0,1,1,3,0,3,5,2,8,9,0,1,1,4,5.404600000000005,150.41259999999983,2,0,0,0,0,0,0,0,2,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC=CC(=C1)N2CCN(CC2)CCC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.C(=CC(=O)O)C(=O)O -232,6.123664205902729,6.123664205902729,0.3887784769810382,0.3887784769810382,0.4877240565692765,420.98400000000004,391.7520000000002,420.196841228,156,0,0.12042638495329216,-0.49668783263804817,0.49668783263804817,0.12042638495329216,0.8333333333333334,1.5333333333333334,2.2333333333333334,35.49569185402079,9.881426464410792,2.201261048595249,-2.3647164970893906,2.2946727396425164,-2.4639800758439208,6.300922629780551,0.2510446645138837,2.813179167625678,1.3792700747537674,921.2783377924433,20.760937777247957,17.50618441024706,18.262113356265512,14.724677988261847,10.645116872302863,11.02308134531209,7.833664383283575,8.27010016375556,5.999077627069658,6.251053942409143,4.254750626405473,4.380738784075215,-2.489999999999999,10208284.520013332,20.769480345113088,10.012099989431718,5.15756508351232,184.39577609006395,9.636772684650527,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,60.1318764379254,48.35794928607901,48.87331832669819,7.109797541277533,4.736862953800049,17.28832616491608,0.0,4.899909730850478,0.0,12.338727669087403,44.73348930169089,95.01230818713627,0.0,5.749511833283905,9.636772684650527,5.687386274683562,5.749511833283905,11.600939890232516,44.73348930169089,0.0,0.0,23.465630652481394,78.86277189000094,5.022633313741326,0.0,0.0,15.71,0.0,0.0,0.0,0.0,5.917906046161393,49.91674879951411,16.814289258077554,7.109797541277533,18.19910120538483,70.46349014631707,16.337802844032566,5.377784786763022,6.123664205902729,5.0371268902376105,0.790950042131205,3.95164990689279,1.3087757041665289,27.514470204712914,1.1019896401831826,5.3482590283460585,1.723107368441732,0.3076923076923077,30,0,3,0,1,1,3,0,3,3,0,4,7,0,1,1,4,5.692800000000006,126.00100000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC=CC(=C1)N2CCN(CC2)CCC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl -233,4.386378755966564,4.386378755966564,0.0,0.0,0.43572833737776506,510.9410000000001,476.6690000000001,509.18797912799994,180,0,0.2248248000258469,-0.3382607160169465,0.3382607160169465,0.2248248000258469,0.7878787878787878,1.3636363636363635,1.9696969696969697,35.4550042749063,9.974387142384883,2.2123392123510075,-2.362687226247175,2.2374556308532654,-2.4856086131299993,5.855131060906649,0.18185469483504926,2.8298050033254127,1.8149989788339263e-06,878.318712625424,20.597801070431426,18.99346408585198,21.442953828635158,14.79282633568371,10.828507941456941,10.828507941456941,7.974292044941638,7.974292044941638,5.964492923069719,5.964492923069719,4.121703258563599,4.121703258563599,-1.8899999999999988,11477870.201008087,29.142144005143038,15.097332252446565,8.434898168773321,216.0023161378166,4.899909730850478,0.0,0.0,5.948339280986494,0.0,0.0,9.799819461700956,9.967957041894417,0.0,37.22109948353993,60.6636706846161,30.6617636574588,57.70406640784955,0.0,0.0,43.16943876452642,0.0,19.76777650359537,0.0,12.462662452073971,51.21612014900312,90.25062787969787,0.0,0.0,4.899909730850478,5.948339280986494,0.0,37.22109948353993,66.08398692174801,6.4208216229260096,0.0,17.16874381254195,79.12372489630387,0.0,0.0,0.0,35.5,0.0,0.0,0.0,37.22109948353993,6.041840829147961,51.63769933938795,11.126902983393991,0.0,18.460054211687762,92.37902890173916,0.0,0.0,0.0,16.117911570470124,0.0,2.768127039183483,0.8483988786355173,23.95701437789239,4.667389557746493,6.215894445728499,2.258597463676829,0.36,33,0,5,0,1,1,2,1,3,5,0,8,8,0,1,1,4,4.779800000000008,144.3879999999999,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,5,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(CCN1CCN(CC1)C2=NC=CC=N2)C(CC3=CC=CC=C3)C4=CC=CC=C4.Cl.Cl.Cl -234,5.9218518518518515,5.9218518518518515,0.17703703703703688,0.17703703703703688,0.5966395330117635,200.134,189.046,198.998925712,60,0,0.09300674717833486,-0.2989795129868917,0.2989795129868917,0.09300674717833486,1.4,1.9,2.3,35.49789197610426,10.472127769138758,2.2284341264988625,-2.3056171354910866,2.292979214446868,-2.378258554125318,8.02390606248791,0.30685818808232523,1.8546418598350878,2.3473392699658864,101.9209386162151,7.560477932315068,5.8874117139211695,8.215766186885805,4.71954535281284,3.3801269614278047,5.195807563953837,2.3083934889573063,5.2898323726478464,1.5460146750673398,3.3280346750618284,0.9850203841204414,3.1925974296548434,0.8899999999999999,172.48169296466315,8.981827364554638,4.051308563997386,2.496125240796511,76.0476065956153,0.0,0.0,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,34.963764729856145,6.923737199690624,6.544756405912575,13.08951281182515,9.41823970405301,0.0,34.963764729856145,0.0,4.899909730850478,0.0,16.34197690374363,19.634269217737724,0.0,0.0,0.0,0.0,0.0,0.0,34.963764729856145,33.952418652641214,0.0,0.0,6.923737199690624,0.0,0.0,0.0,0.0,3.24,0.0,0.0,0.0,9.41823970405301,0.0,19.634269217737724,0.0,11.761884949391115,0.0,11.823646930541102,23.20187978046503,0.35407407407407376,13.493225308641975,2.269675925925926,0.0,0.0,0.0,0.0,0.0,5.105246913580247,0.0,1.0,10,0,1,0,1,1,0,0,0,2,0,4,1,0,1,1,1,2.1849,48.98700000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CCN1CC(SC(C1)Cl)Cl -235,13.393857709750568,13.393857709750568,0.1583687641723368,-0.822939814814815,0.7058428194807495,339.47900000000004,310.24700000000007,339.21982916800005,134,0,0.3208967291118426,-0.4620494146530283,0.4620494146530283,0.3208967291118426,0.92,1.36,1.72,16.54374355556044,9.699311668916078,2.446987268543018,-2.3683085981714025,2.3882670677023423,-2.4442053798633796,5.87582375619529,-0.15321404249487056,2.598136379175425,2.6630851515222873,625.4412795480589,18.449382989376325,15.899020187889747,15.899020187889747,11.874751776095842,8.861796325278387,8.861796325278387,7.108201178474761,7.108201178474761,4.707522363968761,4.707522363968761,3.1071052695127146,3.1071052695127146,-2.1299999999999994,327365.18377610354,19.19812843061907,8.303540110509548,4.288766265757766,151.17281946928108,9.636772684650527,5.41499046939678,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,60.6636706846161,52.414280170746245,6.041840829147961,6.103966387748303,9.53140013787187,5.969305287951849,0.0,4.899909730850478,0.0,44.75283090829092,14.09534396535438,71.7905736680101,0.0,0.0,0.0,0.0,0.0,0.0,37.11036620105297,14.94639060726865,0.0,38.31893620539187,60.6636706846161,0.0,0.0,0.0,29.54,5.41499046939678,4.794537184071822,0.0,18.115112504848113,6.4208216229260096,11.126902983393991,0.0,0.0,88.60648904935175,11.823646930541102,4.736862953800049,5.747726757369614,0.0,15.536004818594105,0.0,1.1225231481481488,-0.1864814814814817,20.185330687830692,0.49399234693877436,5.93583947467876,4.081730914588057,0.4090909090909091,25,0,3,0,0,0,2,0,2,3,0,3,7,0,0,0,2,4.264500000000004,102.65800000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)OC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 -236,12.9521910430839,12.9521910430839,0.0,-0.8046064814814815,0.7419335066748024,347.886,321.678,347.165206752,130,0,0.32036506549820004,-0.4680915633795263,0.4680915633795263,0.32036506549820004,1.0,1.4166666666666667,1.75,35.4530010934878,9.699955661681201,2.4395427690173666,-2.359143018150393,2.3831559815877963,-2.4336335284836035,5.873745881050241,-0.1462000275178093,2.598135394373267,2.8799978391016836e-06,589.1018126816493,16.872032720186702,14.729918209163982,15.546414790091708,11.018909728439278,7.879641816967485,7.879641816967485,6.145719403528276,6.145719403528276,4.5501774219911955,4.5501774219911955,2.966667718949143,2.966667718949143,-1.8399999999999994,150691.85287364948,20.205126353790615,8.857309509410207,3.9730009164769142,150.59602849303732,9.636772684650527,5.41499046939678,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,12.407033161179976,60.6636706846161,38.566805771365004,6.041840829147961,7.109797541277533,9.53140013787187,18.376338449131826,0.0,4.899909730850478,0.0,24.801390121161376,21.205141506631914,71.7905736680101,0.0,0.0,0.0,0.0,0.0,12.407033161179976,38.1161973545822,14.94639060726865,0.0,24.471461806010623,60.6636706846161,0.0,0.0,0.0,29.54,5.41499046939678,4.794537184071822,0.0,24.418179278279787,6.4208216229260096,11.126902983393991,7.109797541277533,0.0,74.75901464997048,11.823646930541102,4.736862953800049,5.247726757369614,0.0,15.080732709750567,0.0,1.1245601851851854,-0.2188888888888887,20.044693877551023,0.6534722222222222,2.1285416666666666,5.522494803476946,0.35,24,0,3,0,0,0,2,0,2,3,0,4,6,0,0,0,2,3.9077000000000033,100.69400000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC)N(C)C.Cl -237,12.961115667055108,12.961115667055108,0.08150193650006288,-1.248031691958234,0.33402209974536295,545.7170000000004,498.3410000000004,545.3352528439999,218,0,0.3306609997810494,-0.46130322474155955,0.46130322474155955,0.3306609997810494,1.0769230769230769,1.794871794871795,2.4358974358974357,16.546535308015862,9.414277051013332,2.7123816931391307,-2.647678927677779,2.6995497801345865,-2.6855092703533514,5.850219219099192,-0.24934446236448884,3.430773876202216,1.31973086115422,1006.8964746712139,28.053830996061404,23.953585571755156,23.953585571755156,18.553757652907585,15.256861154206392,15.256861154206392,13.370900416826501,13.370900416826501,11.56106172798409,11.56106172798409,9.726157802694917,9.726157802694917,-1.7699999999999998,498208237.25947535,28.74769540662936,10.568147432842322,4.490364138471512,232.02871359363783,24.48131788135333,18.997008875390776,0.0,0.0,0.0,11.938610575903699,9.694446914922299,4.794537184071822,0.0,0.0,20.771211599071872,100.62455170963872,17.91183219915667,23.16184849727673,34.070392249496976,18.224771099033255,0.0,4.899909730850478,28.583699077277736,108.7063174609737,26.241151182250643,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,76.88495481153146,23.85733745981556,28.583699077277736,91.400249451258,11.64912463690315,0.0,0.0,0.0,113.37,28.136048948509234,24.596666341896878,0.0,42.657906743226455,38.71099007914297,57.05288597965403,0.0,6.076020106833881,0.0,25.67112132992235,9.473725907600098,11.098783883736644,0.0,39.66356824783516,24.442801655606523,-2.578913252438508,-0.7047672827189049,0.0,9.331618257735846,8.580241823576578,0.0,0.8387096774193549,39,2,8,4,1,5,0,0,0,8,2,8,9,4,0,4,5,3.571100000000003,144.47059999999996,0,2,0,0,0,0,0,0,0,0,3,3,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCN(CCC)CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=CC(=O)OC5)C)C=O -238,12.79982285730076,12.79982285730076,0.0772033888429986,-1.2628241066092798,0.43056575052801355,490.5930000000003,452.28900000000027,490.25666817599983,194,0,0.3318546082533498,-0.4605525592760355,0.4605525592760355,0.3318546082533498,1.1428571428571428,1.9142857142857144,2.6,16.5743057099957,9.414278730177536,2.712182971146423,-2.647615149869676,2.699386396523965,-2.685372671899376,5.850176033374234,-0.24952414768729522,3.3656343188075324,1.3846778153257624,930.1420411477446,25.06226716449869,20.793299923159424,20.793299923159424,16.621906000329453,13.178421344158957,13.178421344158957,11.731889392192342,11.731889392192342,10.552723705872554,10.552723705872554,8.823359100139077,8.823359100139077,-1.7699999999999998,79069917.32345875,24.903757563545174,8.665199133853184,3.5388426288829704,205.9226566953549,29.21818083515338,25.603890839903695,0.0,0.0,0.0,11.938610575903699,0.0,9.589074368143644,0.0,0.0,6.923737199690624,81.61713285165217,24.518714163669586,16.617092091364157,38.80725520329702,18.224771099033255,0.0,0.0,28.583699077277736,88.94093701543102,19.820645893538753,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,65.56453979196908,28.59420041361561,28.583699077277736,71.63486900571534,11.64912463690315,0.0,0.0,0.0,119.36000000000001,34.10535423646109,24.596666341896878,0.0,36.75072701387496,45.31787204365589,31.121729921976854,0.0,12.999757306524504,0.0,6.923737199690624,14.210588861400147,15.90642831246409,0.0,36.64383573245074,24.14958325233286,-2.620884248761875,-0.9193395507512316,0.0,7.133437331315868,4.540272504282873,0.0,0.8148148148148148,35,2,8,4,1,5,0,0,0,8,2,8,6,4,0,4,5,2.4856000000000007,123.94160000000008,0,2,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOCC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=CC(=O)OC5)C)C=O -239,11.992087029825097,11.992087029825097,0.016135223765432194,-0.728399075963144,0.07969086325499897,486.80300000000045,432.37100000000027,486.374281208,196,0,0.3188869839140199,-0.46563364492383214,0.46563364492383214,0.3188869839140199,0.5454545454545454,0.8787878787878788,1.2727272727272727,32.11699738577009,10.067736055947963,2.1973181643879753,-2.1073213977506335,2.125095938607591,-2.22765631381605,7.813942565680581,-0.14939859825034427,2.8035296569337778,3.4603956696205183,441.61331571220524,24.409720337232557,21.921012993835625,22.81544018483554,16.11259086513076,14.116736117889559,14.633133897383882,9.471850438567097,10.095197699984366,6.135244351366123,6.52863704787907,3.9340843245025843,4.1576911222525625,-0.7100000000000001,11721369.65915311,32.29,25.904577863809315,24.222374598242357,210.29788943904109,9.473725907600098,5.249938029982174,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,12.628789148012991,0.0,129.42226361204948,12.841643245852019,0.0,19.634585551951847,19.06280027574374,24.56739972391669,0.0,0.0,0.0,153.93466651080968,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,12.628789148012991,30.40231253491171,19.06280027574374,0.0,148.68472848082752,0.0,0.0,0.0,0.0,52.60000000000001,11.219243317934023,9.589074368143644,0.0,12.390126910877859,13.213763929025836,25.683286491704038,102.7331459668162,0.0,0.0,26.47626354739424,9.473725907600098,10.515551663869992,4.227201114318329,23.89107220779834,-0.728399075963144,0.0,-0.7713379316193305,0.0,24.914828947181533,5.339971963303167,0.0,0.9285714285714286,33,0,4,0,0,0,0,0,0,5,1,5,25,0,0,0,0,8.603100000000005,142.99699999999993,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,0,CCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCC)S -240,6.168005532994815,6.168005532994815,0.21269288115446927,0.21269288115446927,0.35839024748481835,490.1350000000001,449.8150000000003,489.29107596,186,0,0.05992791287030132,-0.2995234757567444,0.2995234757567444,0.05992791287030132,0.7714285714285715,1.3428571428571427,1.9428571428571428,35.49569210376379,9.865215103977595,2.2185448007747293,-2.365017109207233,2.283614774026312,-2.475754113303684,6.300923250463557,0.11372748504890352,2.8535973422973995,1.2947862473523646,1033.341283489076,24.838288046437576,21.752256496469705,22.50818544248816,16.791844901323604,12.8423107562673,13.220275229276528,10.910091005802744,11.34652678627473,7.20181362411923,7.453789939458715,4.949435464587682,5.075423622257426,-2.169999999999999,70625301.46780877,25.90899359466342,11.709637985827163,7.174787220436148,216.86677510274345,0.0,0.0,0.0,0.0,0.0,0.0,14.699729192551434,0.0,0.0,0.0,99.10218924238211,46.84920255578517,50.835928155129345,6.041840829147961,0.0,11.600939890232516,0.0,14.699729192551434,0.0,38.77279930352918,46.316210418152636,106.13921117053027,0.0,0.0,0.0,0.0,0.0,11.600939890232516,61.015939610704066,11.959746875309355,0.0,49.06685839500781,78.86277189000094,5.022633313741326,0.0,0.0,9.72,0.0,0.0,0.0,11.45683129854474,0.0,50.835928155129345,22.253805966787983,0.0,12.13273413692322,109.24865052737826,11.600939890232516,0.0,6.168005532994815,7.674732867935324,0.7835474617402769,5.63627274151345,0.0,28.530176952725387,0.0,14.495188283512295,2.2398539373562265,0.41935483870967744,35,0,3,0,1,1,3,0,3,3,0,4,8,0,1,1,4,6.476500000000008,149.22599999999974,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)CCN(C)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl -241,10.222004755605946,10.222004755605946,0.0,-0.4436386159402035,0.7389358196312877,301.81699999999995,281.6569999999999,301.12334194,110,0,0.091639423302947,-0.3870736660705549,0.3870736660705549,0.091639423302947,0.9047619047619048,1.5714285714285714,2.3333333333333335,35.453000944844085,9.98267926812196,2.0951566717514893,-2.165780923817313,2.2734306583671184,-2.1942780291573047,6.070164147327101,0.13832266522910602,2.4548611852605537,1.6133323633783908e-06,754.3824789759132,14.11251969619286,12.283284954546588,13.099781535474314,9.647867045540842,6.891845015247761,6.891845015247761,5.545312707778999,5.545312707778999,3.691893158949178,3.691893158949178,2.6901119487786183,2.6901119487786183,-1.6099999999999994,46119.47708749002,15.772728072810697,6.438455836904202,3.18396052558563,130.96166131550262,10.006437125691184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,48.53093654769288,47.27005938337217,6.544756405912575,6.103966387748303,5.106527394840706,33.95193001903916,0.0,4.899909730850478,0.0,6.103966387748303,20.640100371266954,60.160755107851486,0.0,0.0,0.0,0.0,0.0,12.407033161179976,30.64653749695814,0.0,0.0,11.6674178794453,54.59730361615449,0.0,21.544896857859182,0.0,23.47,6.103966387748303,5.106527394840706,0.0,12.407033161179976,6.544756405912575,5.563451491696996,21.544896857859182,0.0,25.06162076466647,48.53093654769288,0.0,0.0,0.0,1.995292947425884,15.155475639329806,0.9735936318972036,0.0,18.907928660661796,-0.4436386159402035,0.6379840639959686,3.940030339296212,0.2222222222222222,21,1,2,0,0,0,3,0,3,2,1,3,3,0,0,0,3,4.009800000000005,92.21580000000004,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)CC(C1=CC2=C(C=C1)C3=CC=CC=C3C=C2)O.Cl -242,11.511898148148148,11.511898148148148,0.39481481481481473,-1.364446229108928,0.37898987470724665,258.19,248.10999999999996,258.06003404,98,0,0.4332036981323377,-0.39533018536126835,0.4332036981323377,0.39533018536126835,1.6111111111111112,2.2222222222222223,2.611111111111111,16.648762145320273,10.417646030267003,2.2228648236689468,-2.2231138251944107,2.1495602146875563,-2.5270643878070618,5.923984497152848,-0.401790156869901,2.7325659476990416,2.803924686406705,481.6866650034113,13.869879009073573,9.192283315577694,9.192283315577694,8.324274960443892,4.645572131649495,4.645572131649495,3.1760289631845295,3.1760289631845295,1.8286467558509394,1.8286467558509394,1.0449909499465968,1.0449909499465968,-2.62,8689.559713682953,13.445019505851755,5.1398559610145975,2.946780724478822,100.07547708700267,15.257345809056238,11.15121221955254,0.0,5.760247418874442,0.0,17.822476443550585,20.33464684994778,9.803449708026353,0.0,0.0,0.0,12.990104268152233,0.0,6.06636706846161,24.03606374885537,17.822476443550585,0.0,10.434703921064916,5.733667477162185,13.151638370425495,0.0,28.007299824563233,0.0,0.0,11.15945887427257,10.67871938593283,0.0,0.0,33.204946380037356,0.0,10.114318268765572,17.478521802636887,16.54988507397657,0.0,0.0,0.0,151.94,34.73393608197757,19.703392636909218,0.0,0.0,5.008912523954532,12.13273413692322,6.923737199690624,0.0,5.425791397110385,4.417150937053347,10.84019487200289,4.595690665154951,0.0,31.876640998992187,19.91555461073318,6.82882070420761,-1.972942649281934,0.9305765516082976,-1.364446229108928,1.1901053476946335,0.0,0.25,18,4,10,0,0,0,0,1,1,6,3,10,3,0,0,0,1,-0.4483999999999998,55.9318,0,1,1,0,0,0,0,0,0,0,2,2,0,0,0,2,1,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,CC(N(C(=O)N)NC(=O)C1=CC=C(O1)[N+](=O)[O-])O -243,12.80822231670446,12.80822231670446,0.05666383219954718,-1.5,0.47882410040396217,429.4740000000002,398.2260000000001,429.2223483319999,170,0,0.29129547909447084,-0.32775202492854333,0.32775202492854333,0.29129547909447084,1.0666666666666667,1.5333333333333334,1.9333333333333333,16.877198585887317,10.040507868607444,2.3069436344981975,-2.393174329852967,2.226452041145696,-2.5702342212018587,5.960633451171515,-0.7424627840926616,2.625497075788745,9.00672989316194e-07,685.8719589468087,23.430356941388645,17.99210773882068,17.99210773882068,13.920029073169047,9.439596134214524,9.439596134214524,6.776254727197037,6.776254727197037,4.6566236030842685,4.6566236030842685,3.3751739799811427,3.3751739799811427,-2.99,1258222.2146243916,27.01,13.273440706254327,9.979350413262381,174.8500872181916,20.63120438441139,6.041840829147961,0.0,5.907179729351506,10.173238085865085,0.0,9.694446914922299,0.0,0.0,20.228636537531145,31.54366002800146,44.98762739429101,25.321655492421286,0.0,25.38228131949149,11.594566004035068,0.0,9.799819461700956,0.0,40.660526827601075,38.0405706335692,49.05172514954535,0.0,0.0,5.316788604006331,5.687386274683562,0.0,0.0,75.06036618518296,4.794537184071822,40.99984813660301,30.537828874472233,12.13273413692322,0.0,0.0,0.0,162.32,10.173238085865085,4.794537184071822,0.0,11.949020558499466,0.0,49.53807128764043,5.563451491696996,0.0,0.0,61.86802820108362,30.643142587085727,0.0,0.0,34.161012429663224,30.45488000755858,4.479068817469342,0.12041950113378674,4.192185689090451,0.0,15.259100221751286,0.0,0.6111111111111112,30,3,12,0,1,1,1,0,1,7,3,12,4,0,1,1,2,1.8809599999999993,109.99350000000008,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,4,1,0,0,2,0,0,0,0,0,0,0,1,0,1,3,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN1CCN(C(C1)C(=O)NC2=C(C=C(C=C2C)C)C)CC.[N+](=O)(O)[O-].[N+](=O)(O)[O-] +0,10.834108560090703,10.834108560090703,0.04560185185185217,-0.09317129629629628,0.6785335410340206,171.284,150.11599999999999,171.162314292,72,0,0.2167805307303725,-0.3514505143087432,0.3514505143087432,0.2167805307303725,1.1666666666666667,1.5833333333333333,1.8333333333333333,16.148574062003966,9.816237466248005,2.2506876321221077,-2.323941725878307,2.259786232171125,-2.442585974177893,5.731815728247328,-0.12030932042118342,1.484337217064543,4.1309591186522345,165.1676178509478,9.991563831562722,9.115355071650411,9.115355071650411,5.1236090006229364,4.4112309264184795,4.4112309264184795,5.302506561407541,5.302506561407541,1.4866912080878043,1.4866912080878043,1.8465542006375721,1.8465542006375721,-0.53,135.07468675287342,11.47,3.461460988295771,6.197598478027457,75.73511434105082,5.316788604006331,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,20.771211599071872,25.683286491704038,12.46266245207397,0.0,4.794537184071822,5.907179729351506,0.0,5.316788604006331,5.41499046939678,53.50217007345309,0.0,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,11.446104981734852,4.794537184071822,5.41499046939678,47.96324482106975,0.0,0.0,0.0,0.0,29.1,0.0,4.794537184071822,0.0,16.861095451131632,0.0,6.4208216229260096,0.0,6.923737199690624,0.0,39.93547460245945,0.0,0.0,0.0,10.834108560090703,2.936736111111111,0.16273148148148153,0.04560185185185217,0.0,0.9856944444444443,12.201794217687077,0.0,0.9,12,1,2,0,0,0,0,0,0,1,1,2,2,0,0,0,0,2.337300000000001,51.967700000000036,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)NC(C)(C)CC(C)(C)C +1,3.4844444444444447,3.4844444444444447,0.8506944444444442,0.8506944444444442,0.5973503916135384,127.23100000000001,110.09499999999997,127.13609954399999,54,0,0.006689808342552922,-0.31425742702195253,0.31425742702195253,0.006689808342552922,1.2222222222222223,1.8888888888888888,2.4444444444444446,14.891567476697974,9.955599524265818,2.0981590418546943,-2.2117252061671,2.1622095868695457,-2.2991712802646345,4.698131717708982,0.3799669192001662,1.9100860088599136,2.0778607554610558,62.2129994085646,6.52709773749546,6.319990956308912,6.319990956308912,4.431851652578137,4.16583188730236,4.16583188730236,2.8926114018533275,2.8926114018533275,2.097970995349283,2.097970995349283,1.5953879568423446,1.5953879568423446,-0.04,145.16653667335345,7.071607142857144,3.8869850486282487,2.3538808673877143,57.83787685868462,5.316788604006331,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.186202068468653,19.386399651764595,6.041840829147961,0.0,0.0,0.0,0.0,5.316788604006331,0.0,45.069686143468644,6.544756405912575,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,12.586597235060536,0.0,0.0,39.02784531432067,0.0,0.0,0.0,0.0,12.03,0.0,0.0,0.0,0.0,0.0,12.586597235060536,32.10410811463005,0.0,0.0,12.240525803696954,0.0,0.0,0.0,0.0,3.4844444444444447,0.0,0.0,0.8506944444444442,7.165582955404384,3.3326114890400604,0.0,1.0,9,1,1,1,0,1,0,0,0,1,1,1,2,1,0,1,1,1.9286,40.54970000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCNC1CCCCC1 +2,12.562849621555824,12.562849621555824,0.2583678359268686,-4.832700099044443,0.02295623576883309,843.028,788.596,842.4009984480002,320,0,0.2996845531582142,-0.5049133745302398,0.5049133745302398,0.2996845531582142,0.6833333333333333,1.15,1.6333333333333333,32.239787044747004,10.07657988177748,2.2228437748102414,-2.1814223976466782,2.4199258596800446,-2.2569569684314668,7.856097615874775,-0.13394551241931602,3.225491328750322,1.8967477993037043e-06,2263.567197024435,43.494777817000426,34.57617761918555,35.39267420011328,28.823781964276456,19.737772833136844,21.177836161937485,13.299519092537611,14.689478177821368,9.030069561712697,9.897082962096961,5.83093898130616,6.488672320585039,-6.15,7751281858045.55,46.53875413937061,23.443652714717015,14.902392743974135,350.22963439082395,35.96324006340136,10.582869750201336,5.749511833283905,17.845017842959482,16.087432146985403,0.0,9.347287057762186,0.0,38.71248292405875,5.114250125629398,45.89405000414732,118.16007658040841,31.086860500664134,17.062158824050687,27.978138831772533,73.1418297922923,0.0,24.75175502454258,20.45700050251759,52.35581271982291,68.3084170593196,78.86277189000094,0.0,5.749511833283905,15.950365812018994,46.28194921637729,5.749511833283905,0.0,106.26271320749578,14.912664043105377,0.0,47.46032924430513,104.21525586803632,0.0,10.772448428929591,0.0,242.57999999999996,32.41981373047064,18.077074252860008,0.0,11.33456349545129,53.12196068699718,59.03391888101808,6.06636706846161,42.46456947923127,30.33183534230805,88.85407013784166,9.901064578912528,35.30081793627623,0.0,26.86633779189267,45.62770085888376,1.7265708062065026,-0.23285937296169412,21.99751943779289,1.8111876930848676,16.818758281202538,-4.832700099044443,0.36585365853658536,60,6,18,0,0,0,4,1,5,16,6,19,21,0,0,0,5,8.930000000000007,234.87229999999937,1,0,0,0,0,3,0,1,1,1,1,0,0,0,0,9,3,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,2,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,CCN(CC)CCCNC1=NC(=NC(=N1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=CC=C5)S(=O)(=O)O)NCCCN(CC)CC.CC(=O)O +3,11.927861457260931,11.927861457260931,0.03900359294952538,-0.6300098617438377,0.36305703072549694,421.49700000000024,394.2810000000002,421.200156344,162,0,0.4111777262486184,-0.46186772512546787,0.46186772512546787,0.4111777262486184,1.1290322580645162,1.8709677419354838,2.4838709677419355,16.548469270549372,10.044329740914433,2.120463839127904,-2.2347315522280624,2.2122463982766143,-2.2854587235399526,5.976852882543952,-0.13742596014422093,2.7645803050883067,1.9875873920040057,964.5348566875658,22.63961743368832,18.051999900308193,18.051999900308193,14.97709550808647,10.113797283449253,10.113797283449253,6.637790963835636,6.637790963835636,4.530438345491693,4.530438345491693,2.913455364298517,2.913455364298517,-3.789999999999999,6699639.6780661205,23.488561017717803,12.03076856147633,7.194235709497973,182.43060986051754,14.373635638450576,18.249207807374457,0.0,0.0,0.0,12.062545358890265,5.316788604006331,9.589074368143644,5.261891554738487,0.0,24.26546827384644,62.23960296314618,17.9195289552797,13.151638370425493,19.06280027574374,29.51333801509127,5.261891554738487,0.0,0.0,20.771211599071872,36.5199750757078,65.23094406115614,0.0,6.069221312792274,10.216698334856808,16.169309733438947,0.0,0.0,38.365822099741244,14.268263091671919,18.254850067221383,24.974377382775238,54.10404107776215,0.0,6.076020106833881,0.0,91.66000000000001,12.062545358890265,14.850965922882128,0.0,18.786868459095103,12.232142680596137,23.359045663990127,6.076020106833881,19.056471336613846,56.31489812294318,10.216698334856808,9.473725907600098,10.184476732719414,0.0,25.836363739543657,11.89882476033976,3.2768899649356804,-0.6300098617438377,16.745113942866944,1.0339392495844728,7.321068138420582,0.0,0.2916666666666667,31,1,7,0,0,0,2,0,2,6,1,7,9,0,0,0,2,4.540100000000003,120.70170000000007,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,1,0,0,1,0,0,0,0,0,0,0,1,0,2,1,0,0,0,2,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(CCOC(=O)NC1=CC=CC=C1)C2=CC(=C(C=C2)C=C(C#N)C(=O)OCC)C +4,10.838321577814192,10.838321577814192,0.0,-0.5600879399349679,0.263144899917624,460.7930000000001,436.6010000000001,459.09955804799995,158,0,0.2720711433545373,-1.0,1.0,0.2720711433545373,1.0689655172413792,1.6206896551724137,2.0689655172413794,35.496886442589684,10.226873399966644,2.1455083196846187,-2.2924094796919356,2.3742100994717545,-2.9960061204195987,6.385747440181646,-0.8683385990061885,2.6110642455776563,4.2049942937747395e-06,844.1337098693413,20.896976746569035,16.7718799361526,19.039666774207962,13.102374067438019,8.81103864484136,9.566967590859814,7.325130324507411,8.139530577988623,4.1152607150558564,4.691491692742164,2.481427118086423,3.0325642656280034,-1.9299999999999997,971566.5615224636,25.10694126339121,10.734031776950786,7.435635557714649,186.632110226641,21.78997374972508,5.687386274683562,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,5.114250125629398,5.114250125629398,23.20187978046503,31.18920547353706,24.364876817519356,54.8884927108406,21.81337506769227,45.95142487919928,0.0,0.0,10.228500251258795,6.923737199690624,45.677194896619774,56.55778730701788,0.0,0.0,17.306942892030456,22.74954509873425,0.0,23.20187978046503,50.18362707228159,0.0,10.114318268765572,6.923737199690624,46.62670266202846,10.045266627482652,0.0,0.0,71.1,4.923311048817671,10.114318268765572,0.0,33.82707233802975,5.687386274683562,29.804686350115908,12.13273413692322,0.0,24.26546827384644,43.195163129831464,23.20187978046503,0.902334397603035,12.102561241444208,12.578319706147873,19.210050585375875,1.7649741591453942,0.0,10.120922786184886,0.0,5.02585481492557,6.517204531395382,0.3684210526315789,29,0,7,0,0,0,2,0,2,5,0,10,8,0,0,0,2,2.8535000000000013,114.52080000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,1,0,2,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CCN(CC[N+](C)(C)C)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl.[Cl-] +5,11.693476001511716,11.693476001511716,0.17069444444444426,-0.17069444444444426,0.692175213593142,204.26899999999998,188.14099999999996,204.115029752,80,0,0.3379008151950321,-0.46238387002175546,0.46238387002175546,0.3379008151950321,1.3333333333333333,2.066666666666667,2.8,16.53216682366202,9.989444302308966,2.20465451692189,-2.091607720341619,2.2814490036873067,-2.0810090348026757,5.914940830965625,0.05249359396613812,2.6768869872987358,2.413368421835265,393.7675808522994,10.836498814253964,9.29962424405317,9.29962424405317,7.236382105218447,5.52182058995473,5.52182058995473,3.9611515220576714,3.9611515220576714,3.0143019602229164,3.0143019602229164,2.2857237843764704,2.2857237843764704,-1.31,3985.8847240878176,10.216052139033096,4.05106921175931,1.761797283518084,90.25523409629464,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,6.06636706846161,55.86666081171187,0.0,12.170333456209914,9.53140013787187,5.969305287951849,0.0,0.0,0.0,33.10993926815928,6.606881964512918,34.386540103711205,0.0,0.0,0.0,0.0,0.0,0.0,12.576187252464766,17.578506199652068,6.923737199690624,40.392901973476434,12.13273413692322,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,5.969305287951849,6.606881964512918,24.825916360475023,16.690354475090988,0.0,19.056471336613843,6.923737199690624,4.736862953800049,5.054130763416477,0.0,11.693476001511716,0.0,4.652316232048376,-0.17069444444444426,3.924490740740741,3.2838931405895684,4.3957208994709,0.0,0.46153846153846156,15,0,2,1,0,1,1,0,1,2,0,2,2,0,0,0,2,2.660420000000001,59.160500000000035,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)C1=C2CCCC2=C(C=C1)C +6,2.3449074074074074,2.3449074074074074,0.0,0.0,0.6249065662476916,305.808,289.67999999999995,305.09712719199996,108,0,0.2098610844423736,-1.0,1.0,0.2098610844423736,0.6818181818181818,1.3181818181818181,2.0454545454545454,35.45300098313035,9.941843169550266,2.3378090374728635,-2.120972694956126,2.3480228816337134,-2.9960042360395795,5.8444478041502155,-0.6978456329260262,2.957997081247944,1.4399990991505817e-06,794.2058222563782,14.070703332935974,12.062782375543202,12.818711321561658,10.432652990377573,7.254747455264285,7.254747455264285,5.311698521198232,5.311698521198232,4.021483402560741,4.021483402560741,3.0618720840929026,3.0618720840929026,-2.379999999999999,176391.2819489774,14.552813948095137,6.165681860747683,2.444605649459623,136.52769640919263,12.407033161179976,0.0,6.196843571613076,11.735768823996422,0.0,0.0,0.0,0.0,4.567099647791355,0.0,60.6636706846161,11.629818560158606,29.345310265523363,0.0,16.97413280897133,11.64912463690315,0.0,0.0,0.0,6.041840829147961,0.0,101.88044643985648,0.0,0.0,16.97413280897133,0.0,0.0,0.0,0.0,0.0,0.0,22.862671807390413,85.05961546161403,0.0,11.64912463690315,0.0,3.88,0.0,0.0,0.0,18.448873990327936,0.0,0.0,22.39393550831172,0.0,0.0,95.70273521623928,0.0,2.3449074074074074,0.0,0.0,0.0,5.218344671201815,0.0,27.97202569916856,4.464722222222223,0.0,0.0,0.05,22,0,1,0,1,1,2,1,3,0,0,2,2,0,0,0,4,1.1216999999999997,85.53100000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C2C(=CC3=CC=CC=[N+]23)C4=CC=CC=C4.[Cl-] +7,12.52873787477954,12.52873787477954,0.11695415685404842,-0.522257705551356,0.477528854651807,280.32300000000004,264.19499999999994,280.109944372,106,0,0.33869446972497147,-0.45785833459066333,0.45785833459066333,0.33869446972497147,1.0476190476190477,1.6666666666666667,2.2857142857142856,16.532471804329656,9.97624846560577,2.181036283241287,-2.0794382736925576,2.16072366946005,-2.1230406918191402,6.139915294296827,0.05465449759714791,2.5235867984357205,2.3485529042750994,669.1177237596133,15.242276208189782,11.835110856471319,11.835110856471319,10.1302289553358,6.616261625453879,6.616261625453879,4.627870178123232,4.627870178123232,3.0376383785746044,3.0376383785746044,1.931919626285421,1.931919626285421,-2.6799999999999997,60596.366204038524,14.723362353132812,6.659113644552434,3.4512058182687553,123.42513640935083,4.736862953800049,6.606881964512918,5.783244946364939,0.0,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,0.0,60.68297676136064,12.990104268152233,11.126902983393991,5.563451491696996,14.325937321943693,11.75255023431679,0.0,0.0,0.0,6.923737199690624,6.606881964512918,83.43969830491325,0.0,0.0,0.0,0.0,0.0,0.0,18.35943219882971,4.736862953800049,6.923737199690624,31.842880334931625,61.18589233812526,0.0,0.0,0.0,43.370000000000005,5.969305287951849,9.589074368143644,0.0,17.953578402574852,11.126902983393991,5.563451491696996,6.076020106833881,36.39820241076966,19.056471336613843,6.578935683598497,4.736862953800049,5.013835086503738,0.0,24.520792758461408,0.0,2.231610048467914,-0.7156345007138651,13.895308333975361,1.4884001346176672,5.5656881386877775,0.0,0.1111111111111111,21,0,3,0,0,0,2,0,2,3,0,3,5,0,0,0,2,3.5688200000000023,81.53300000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OCC=C +8,12.051881141345426,12.051881141345426,0.33912037037037,-1.051120559334845,0.4461793714765921,288.21599999999995,276.12,288.070598724,110,0,0.3360465173419201,-0.3758114450033918,0.3758114450033918,0.3360465173419201,0.65,1.05,1.45,16.290519322027887,10.468610374417826,2.2185707666094436,-2.0899909374010712,2.061476818501376,-2.4070868023535796,5.705421135515721,0.17412228754948397,2.71650792734873,3.2281659647511667,823.8945841111321,15.024579547452824,10.130880760137446,10.130880760137446,9.526804427503855,5.431048945830331,5.431048945830331,3.820324616095101,3.820324616095101,2.930088723926689,2.930088723926689,2.0269945023141545,2.0269945023141545,-2.21,33087.06655510753,14.204428994621656,5.050468030887089,1.6473170404251085,108.94232772796911,20.426109579362823,26.923266989997938,11.16387793838399,0.0,5.559266895052008,11.379486796406947,18.495836127445884,14.156174015934997,0.0,0.0,0.0,0.0,0.0,0.0,20.426109579362823,11.16387793838399,0.0,18.26839859116542,0.0,26.923266989997938,0.0,31.322365243674422,0.0,0.0,16.938753691458956,0.0,0.0,0.0,38.69450817052824,26.923266989997938,0.0,0.0,14.383611552215466,0.0,11.16387793838399,0.0,151.85,49.37872139907314,19.490138947056174,0.0,5.647177220767728,18.26839859116542,0.0,0.0,0.0,0.0,0.0,15.319582184522117,2.264419879062736,0.0,35.81195578231292,36.57485496976568,-3.747472600151169,0.0,0.0,0.0,-3.570424697656841,0.0,0.4444444444444444,20,4,11,0,0,0,0,2,2,11,4,11,4,0,0,0,2,-4.0744,63.59320000000001,0,4,4,0,0,4,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(N1C2=C(N(C1=O)CO)N(C(=O)N(C2=O)CO)CO)O +9,5.5490187232300325,5.5490187232300325,0.8458881330309901,0.8458881330309901,0.5465002937606196,254.289,240.17699999999994,254.105527688,96,0,0.19298241966757498,-0.4469053021319662,0.4469053021319662,0.19298241966757498,0.7368421052631579,1.2105263157894737,1.631578947368421,16.56335782684881,10.041737515450057,2.318631276165755,-1.9971538493105647,2.5685784873266924,-1.8757032734700478,5.774824434664049,0.6406036077206853,3.301987713503515,1.6410790139865035,635.5303092220308,12.982763184195939,10.833004438872779,10.833004438872779,9.313193047939452,6.344970567160193,6.344970567160193,4.741891172964538,4.741891172964538,3.6318710680816975,3.6318710680816975,2.4783402968473562,2.4783402968473562,-2.36,77609.91921818661,10.55222037406515,3.570601476593337,1.5279037807038842,110.8984761879222,20.10730311561276,0.0,22.99804733313562,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.13273413692322,12.13273413692322,31.64306857167438,11.374772549367124,9.473725907600098,11.374772549367124,0.0,0.0,0.0,6.4208216229260096,24.72892117336704,35.392371257240434,0.0,22.99804733313562,20.10730311561276,11.374772549367124,22.99804733313562,0.0,14.09534396535438,6.4208216229260096,0.0,11.126902983393991,24.26546827384644,0.0,0.0,0.0,49.12,0.0,0.0,0.0,0.0,0.0,40.79364150542875,11.126902983393991,0.0,14.09534396535438,34.899045481859105,9.473725907600098,11.098037446460065,0.0,0.0,6.234373687746704,4.528190754952119,3.9865311896363487,8.33509904887881,0.8458881330309901,0.0,3.8052130726282964,0.2,19,2,4,0,2,2,2,0,2,4,2,4,4,0,0,0,4,3.5722000000000005,74.93140000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CNC1=C2C(=C(C=C1)CC3=C4C(=C(C=C3)NC)O4)O2 +10,11.942853194167679,11.942853194167679,0.12043825529395447,-0.12043825529395469,0.8453341520635067,306.41000000000014,280.202,306.205576072,122,0,0.32131859834559157,-0.32509196430911325,0.32509196430911325,0.32131859834559157,0.7272727272727273,1.0,1.2272727272727273,16.168083965021353,10.25364195956477,2.106053422728486,-2.2002904836117905,2.1436640502674953,-2.3444485433396953,5.911946525497739,0.216084218056809,2.5138624973295034,2.631247633003452,434.42410266258963,16.535169427003233,13.848751973432337,13.848751973432337,10.548773815358466,7.770167279823282,7.770167279823282,4.782235589607577,4.782235589607577,3.4887501643431085,3.4887501643431085,2.063599243518034,2.063599243518034,-2.24,65963.75192992616,17.81060728744939,8.91716986227383,4.945725434461229,132.02326017117343,20.433396669713616,0.0,0.0,0.0,0.0,12.062229024676144,0.0,9.589074368143644,0.0,0.0,0.0,51.960417072608934,37.55379817301743,0.0,9.589074368143644,23.43700157404327,0.0,9.799819461700956,0.0,27.694948798762496,36.812602831662964,24.26546827384644,0.0,0.0,10.633577208012662,20.963846917510768,0.0,0.0,48.041074110027395,0.0,0.0,27.694948798762496,24.26546827384644,0.0,0.0,0.0,64.68,0.0,9.589074368143644,0.0,12.062229024676144,37.55379817301743,0.0,0.0,34.06528773554739,27.694948798762496,10.633577208012662,0.0,0.0,0.0,27.29455731991807,5.666729654824893,1.412478059124885,0.0,6.8672376239547965,0.0,10.425664008844024,0.0,0.5,22,2,6,0,0,0,1,0,1,2,2,6,6,0,0,0,1,3.434000000000002,90.32140000000005,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,CCN(CC)C(=O)NC1=CC=C(C=C1)NC(=O)N(CC)CC +11,10.324075013009868,10.324075013009868,0.140625,-1.1606079931972788,0.037483145268365346,666.9340000000003,596.3740000000004,666.49181306,276,0,0.30283955653219446,-0.481230389785224,0.481230389785224,0.30283955653219446,0.4782608695652174,0.7608695652173914,1.065217391304348,16.48274627836991,9.906076447414039,2.3239797994958575,-2.3104320437868946,2.1953349231829233,-2.4286284066580666,5.66327988182902,-0.13769747961701,3.059199117853182,-6.444451010896429e-07,640.9253331823384,35.367903973975665,29.049037265807268,29.049037265807268,22.11117903192479,17.429756133821353,17.429756133821353,12.373908532017175,12.373908532017175,7.725597165903125,7.725597165903125,4.107872989720911,4.107872989720911,-1.6000000000000003,2559397298.0458074,48.79347476020443,36.23977407847799,32.34520108956898,278.259801639351,45.58908211252569,0.0,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,96.62855246523513,38.524929737556064,12.841643245852019,63.68503665489689,55.17815648066933,11.938610575903699,0.0,0.0,10.82998093879356,135.84308523497546,52.85505571610334,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,105.64588545073272,14.325937321943693,10.82998093879356,135.84308523497546,12.152040213667762,0.0,0.0,0.0,205.20999999999998,62.409883301774755,9.589074368143644,0.0,13.213763929025836,12.841643245852019,32.10410811463005,77.04985947511214,0.0,0.0,25.99951461304901,45.58908211252569,5.1499999999999995,0.0,20.286528244302385,70.89742282351861,-2.3212159863945576,-1.339138428854581,0.0,25.794244258877455,1.3654924218840203,0.0,0.8857142857142857,46,8,11,0,0,0,0,0,0,9,8,11,30,0,0,0,0,5.079500000000008,181.6823999999997,2,6,6,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCC(=O)O.C(C(CO)(CO)COCC(CO)(CO)CO)O +12,10.324075013009868,10.324075013009868,0.33150677890982094,-1.1111111111111112,0.06247726269997691,548.8020000000005,488.32200000000034,548.4288188799999,228,0,0.30283955653219446,-0.481230389785224,0.481230389785224,0.30283955653219446,0.5,0.7894736842105263,1.0789473684210527,16.368697686045273,9.928357828104021,2.2602459892414046,-2.230952063045916,2.119108043317493,-2.369711848016693,5.663231028364856,-0.13769747961582224,2.9089187129169196,-5.625478662144016e-07,500.87245259551884,29.332370068042934,24.417934659597307,24.417934659597307,18.282751907178607,14.80573677022496,14.80573677022496,10.064881486173595,10.064881486173595,6.2382801917254636,6.2382801917254636,3.349967972768126,3.349967972768126,-1.4800000000000002,61353005.242167994,41.008007017503886,33.54815315315316,34.52,231.73307833346902,30.63916436904423,0.0,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,96.62855246523513,38.524929737556064,12.841643245852019,31.842518327448452,40.22823873718787,11.938610575903699,0.0,0.0,5.41499046939678,135.84308523497546,26.427527858051672,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,69.0053028029996,9.589074368143644,5.41499046939678,135.84308523497546,12.152040213667762,0.0,0.0,0.0,155.51999999999998,43.78112890335215,9.589074368143644,0.0,0.0,12.841643245852019,32.10410811463005,77.04985947511214,0.0,0.0,25.99951461304901,30.63916436904423,0.0,0.0,20.286528244302385,50.70710961490184,-1.1111111111111112,-1.339138428854581,0.0,25.794244258877455,2.745700755217353,0.0,0.8666666666666667,38,6,8,0,0,0,0,0,0,6,6,8,24,0,0,0,0,6.091900000000009,154.25879999999995,2,4,4,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCC(=O)O.C(C(CO)(CO)CO)O +13,12.441579743008315,12.441579743008315,0.14588560591311328,-0.5712443310657609,0.6319383786821464,300.35400000000004,280.19399999999996,300.13615911999995,116,0,0.3174249484439662,-0.507966635737174,0.507966635737174,0.3174249484439662,0.9545454545454546,1.4090909090909092,1.8181818181818181,16.533461515835167,9.910177666740745,2.2391616653209026,-2.169553770692742,2.283694769313665,-2.175055349854609,5.8194426518468445,-0.14405549816843194,2.5153151516977146,2.290703554116269,556.4892120361336,15.94938298937633,12.52839653819392,12.52839653819392,10.613392202930193,7.360003615621458,7.360003615621458,5.13712784490467,5.13712784490467,3.4307571247135984,3.4307571247135984,2.198591402122358,2.198591402122358,-2.4899999999999998,92684.3327097574,15.890544767616422,7.498899446498489,4.007655423643895,129.54168484588334,14.94991774348146,17.416929712729203,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,37.61002709646307,41.81319288016644,0.0,6.606881964512918,19.74445492755328,5.969305287951849,0.0,0.0,0.0,25.683286491704038,6.606881964512918,59.65783953108687,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,22.789242042146178,9.53140013787187,0.0,36.81018947509803,48.53093654769288,0.0,0.0,0.0,66.76,5.917906046161393,15.007591973753234,0.0,17.46832895451966,6.606881964512918,23.96854622924601,0.0,48.53093654769288,6.923737199690624,0.0,4.736862953800049,5.34994567271353,0.0,12.441579743008315,18.816231229789132,1.481459750566894,-0.6083346082795942,12.984152179390273,1.777759017544371,2.423873681933747,0.0,0.2777777777777778,22,2,4,0,0,0,2,0,2,4,2,4,6,0,0,0,2,3.5730000000000035,83.92360000000004,0,0,0,0,0,0,0,2,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CCCCOC(=O)C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O +14,5.657796674225246,5.657796674225246,0.49069255479969764,0.49069255479969764,0.5352595688310112,182.22299999999998,168.111,182.105527688,72,0,0.14195187422719704,-0.4890266539313982,0.4890266539313982,0.14195187422719704,1.2307692307692308,2.0,2.6153846153846154,16.518022131430605,10.247739903535479,1.988211959847299,-2.0777146161719147,2.2260689368679354,-2.0554986120811733,5.599197576218029,0.14650232843086844,2.0898775600789135,2.5617798686325064,276.31725359957073,9.681798275874712,7.617461489248952,7.617461489248952,6.236382105218448,4.0051068457876315,4.0051068457876315,2.6385244643594317,2.6385244643594317,1.5788663868169142,1.5788663868169142,0.9333402542880409,0.9333402542880409,-1.42,850.5801669521178,9.666355785837652,4.567742759779543,2.833291058013128,77.43310131572599,20.94106086192447,12.356393797796823,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.19910120538483,12.797183815961095,12.29426823919648,9.473725907600098,11.374772549367124,0.0,0.0,0.0,0.0,31.790896424627743,18.19910120538483,0.0,5.749511833283905,16.20419790812442,11.374772549367124,5.749511833283905,0.0,20.32356147030337,4.736862953800049,0.0,0.0,18.19910120538483,0.0,0.0,0.0,70.5,0.0,0.0,0.0,0.0,30.338048311676864,0.0,0.0,25.30889874666236,0.0,0.0,20.94106086192447,10.163261920508944,0.0,0.0,0.0,12.367565927605611,0.6446759259259263,5.167618102796674,0.0,1.0361453609221467,1.6207327622406988,0.3333333333333333,13,4,4,0,0,0,1,0,1,4,2,4,4,0,0,0,1,0.8762000000000003,52.63780000000001,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,COCCOC1=C(C=C(C=C1)N)N +15,12.190707199546486,12.190707199546486,0.0,-4.352155376039304,0.4735213197936635,277.95599999999996,266.86799999999994,277.03316801200003,92,0,2.0,-1.0,2.0,1.0,1.1176470588235294,1.5294117647058822,1.8235294117647058,,,,,,,,,2.151857603353063,0.0,329.31804949640207,11.637828201504695,9.461177905135406,11.631320413526955,6.82038577068581,4.315317390297165,4.315317390297165,3.435738742375346,3.435738742375346,1.9921818002899419,1.9921818002899419,1.1348779292580693,1.1348779292580693,-0.013766233766233926,1557.9449048276178,19.328778523798345,7.427274625654302,5.435301015938678,120.36483426890719,22.41347028687116,0.0,0.0,0.0,0.0,29.22909021968326,0.0,0.0,13.171245143024459,0.0,12.13273413692322,38.01943076470946,0.0,5.563451491696996,30.684805699045143,23.052791702239787,0.0,4.899909730850478,0.0,12.404199688178345,14.09534396535438,35.392371257240434,0.0,0.0,17.513560556020682,13.171245143024459,0.0,0.0,42.04804539844464,6.176298517443475,0.0,17.35480415412886,24.26546827384644,0.0,0.0,0.0,26.299999999999997,17.96765117987534,18.277772537865165,0.0,35.45982486341976,5.563451491696996,12.13273413692322,17.032643867773697,14.09534396535438,0.0,0.0,0.0,36.572121598639455,0.0,1.391463529856387,11.433434901738472,-0.41184618291761144,0.0,4.25837962962963,-5.484300122826909,0.0,3.157413312547241,0.4,17,0,2,0,0,0,1,0,1,2,0,7,2,0,0,0,1,-1.7508999999999986,53.62600000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)C(C1=CC=C(C=C1)C(F)(F)F)[O-].[Mg+2].[Cl-] +16,12.206332199546486,12.206332199546486,0.4379629629629631,-4.331747212773998,0.7710397531843176,219.20599999999996,207.10999999999993,219.087098664,84,0,0.4159098768366634,-0.3740970484926313,0.4159098768366634,0.3740970484926313,1.1333333333333333,1.6,1.9333333333333333,19.41317139957021,10.106347838183078,2.297225531404892,-2.185967649637054,2.295026809955225,-2.1886018013806323,5.251882559048008,-0.13717784042688733,2.151857603353063,2.905196807203512,318.43454012927407,11.637828201504695,8.415071955975726,8.415071955975726,6.82038577068581,4.33781401964881,4.33781401964881,3.4570478555501474,3.4570478555501474,2.0252918322999323,2.0252918322999323,1.1423768057086177,1.1423768057086177,-1.0700000000000003,1557.9449048276178,12.001787508973438,4.200886574112649,2.937857585868289,85.94184520826148,5.106527394840706,6.22790117073487,0.0,0.0,0.0,6.176298517443475,4.899909730850478,0.0,13.171245143024459,0.0,12.13273413692322,31.791529593974595,0.0,5.563451491696996,18.277772537865165,0.0,0.0,4.899909730850478,0.0,12.404199688178345,14.09534396535438,35.392371257240434,0.0,0.0,0.0,13.171245143024459,0.0,0.0,24.101781091045567,6.176298517443475,0.0,17.35480415412886,24.26546827384644,0.0,0.0,0.0,23.47,17.96765117987534,18.277772537865165,0.0,0.0,5.563451491696996,12.13273413692322,17.032643867773697,14.09534396535438,0.0,0.0,0.0,36.618996598639455,0.0,1.5025746409674983,9.536151738473167,-0.27295729402872215,0.0,4.46337962962963,-5.213891959561603,0.0,3.282413312547241,0.4,15,1,2,0,0,0,1,0,1,2,1,5,2,0,0,0,1,2.2579000000000007,50.09080000000002,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)C(C1=CC=C(C=C1)C(F)(F)F)O +17,12.123059964726632,12.123059964726632,0.13344482237339372,-2.240743575207861,0.725317973399671,357.21000000000004,348.13800000000003,357.054810468,132,0,0.33642218890958214,-0.24729669045577551,0.33642218890958214,0.24729669045577551,0.5833333333333334,0.7916666666666666,0.9583333333333334,19.28217297924334,10.502458166237654,2.142781987748995,-2.1012446082652403,1.9813654735422301,-2.5382130305436412,4.908179684643115,0.4044904892028407,2.452824543773513,3.6421975309829104,720.9391998001262,18.43879310982592,11.687543647075346,11.687543647075346,11.145642165489813,6.127360214449892,6.127360214449892,4.160850430375302,4.160850430375302,2.6699175682292786,2.6699175682292786,1.6320269788411985,1.6320269788411985,-2.789999999999999,103141.27206567622,19.257147571900045,8.1718350680183,4.858365753760343,128.41371017282788,0.0,0.0,0.0,0.0,18.24192968630119,17.06923019461042,0.0,28.08491049558953,26.34249028604892,0.0,0.0,0.0,18.228060320501644,19.634269217737724,26.34249028604892,0.0,0.0,13.701298943374063,0.0,19.634269217737724,0.0,67.92283175362873,0.0,0.0,17.06923019461042,26.34249028604892,0.0,0.0,13.701298943374063,19.634269217737724,0.0,0.0,50.8536015590183,0.0,0.0,0.0,66.0,54.94542909864934,40.726101838264384,0.0,31.929359263875707,0.0,0.0,0.0,0.0,0.0,0.0,0.0,73.13869425547999,0.0,35.7802059712774,0.0,-4.289027777777779,0.0,0.0,-6.224880952380952,-2.90499149659864,0.0,0.25,24,0,6,0,0,0,0,1,1,6,0,12,6,0,0,0,1,1.5129,70.11899999999999,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C=C(F)F)N1C(=O)N(C(=O)N(C1=O)CC=C(F)F)CC=C(F)F +18,12.999848182572856,12.999848182572856,0.0,-0.0236946609527926,0.14241388414278902,668.5310000000002,639.2990000000003,668.1172054079999,210,0,0.3735758911025409,-1.0,1.0,0.3735758911025409,0.7857142857142857,1.4047619047619047,2.0238095238095237,126.90400036470588,10.023954004450491,2.2642027804052205,-2.1513499648685417,2.394474475944486,-2.9960083478366335,6.101867301114436,-0.674015196494305,3.5653899128056326,3.526657867145075e-06,1824.669585063307,28.34635973594535,23.289253502840587,25.446751794016908,20.067213243362943,13.70729304112566,13.70729304112566,9.650207630221594,9.650207630221594,7.166973451458645,7.166973451458645,5.1101361053938765,5.1101361053938765,-4.499999999999998,3803778613.8319726,29.00820148062128,12.567208524007922,5.5188734693877555,261.11289844354286,38.03056374696593,6.544756405912575,17.316001726013784,11.466119796284984,5.516700717616262,5.890723922025908,9.589074368143644,0.0,4.567099647791355,0.0,60.6636706846161,56.331349955357055,34.86492944116217,11.763406381517443,47.28682803205045,34.42961713350583,0.0,0.0,0.0,20.392230805293824,11.444666136763054,143.24154285251018,0.0,5.749511833283905,38.18051245770394,5.687386274683562,5.749511833283905,0.0,18.111246298642453,6.544756405912575,0.0,51.581078656338775,119.51416390074967,0.0,17.175740966092384,0.0,63.63,0.0,9.589074368143644,0.0,35.543130017991935,58.44967433020793,11.204086992299825,0.0,12.13273413692322,126.4716830569873,0.0,9.154013890853395,14.313227996138526,0.0,28.03682736711032,0.0,4.960821648711046,1.9896579690815341,29.601392400544132,5.665955740320819,5.432116878093627,0.0,0.11428571428571428,42,0,6,0,1,1,4,1,5,5,0,7,8,0,0,0,6,3.979700000000004,159.03899999999962,0,0,0,0,0,1,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,2,0,0,1,1,0,0,0,4,0,2,0,0,0,0,1,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN1C2=C(C=CC(=C2)C(=O)C3=CC=CC=C3)OC1=CC=CC4=[N+](C5=C(O4)C=CC(=C5)C(=O)C6=CC=CC=C6)CC.[I-] +19,12.999848182572856,12.999848182572856,0.02369466095279238,-0.0236946609527926,0.15673643876382967,541.6270000000002,512.3950000000003,541.21218382809,202,0,0.3735758911025409,-0.4386394036148989,0.4386394036148989,0.3735758911025409,0.7804878048780488,1.4146341463414633,2.048780487804878,16.50881237831967,10.023954004612143,2.264195192682677,-2.151349948441004,2.3944715853070258,-2.3333260205102806,6.101864818753202,-0.6740148472159859,3.5653899128056326,1.2579634000848292,1817.8518854959407,28.34635973594535,22.91128902983136,22.91128902983136,20.067213243362943,13.70729304112566,13.70729304112566,9.650207630221594,9.650207630221594,7.166973451458645,7.166973451458645,5.1101361053938765,5.1101361053938765,-5.229999999999999,3803778613.8319726,26.016381873006438,11.099420382281318,4.959277138103622,237.96910602690903,14.053923621703873,6.544756405912575,17.316001726013784,11.466119796284984,5.516700717616262,5.890723922025908,9.589074368143644,0.0,4.567099647791355,0.0,60.6636706846161,56.331349955357055,34.86492944116217,11.763406381517443,23.310187906788393,34.42961713350583,0.0,0.0,0.0,20.392230805293824,11.444666136763054,143.24154285251018,0.0,5.749511833283905,14.203872332441883,5.687386274683562,5.749511833283905,0.0,18.111246298642453,6.544756405912575,0.0,51.581078656338775,119.51416390074967,0.0,17.175740966092384,0.0,63.63,0.0,9.589074368143644,0.0,11.566489892729878,58.44967433020793,11.204086992299825,0.0,12.13273413692322,126.4716830569873,0.0,9.154013890853395,14.313227996138526,0.0,28.03682736711032,0.0,4.960821648711046,1.9896579690815341,29.601392400544132,5.665955740320819,5.432116878093627,0.0,0.11428571428571428,41,0,6,0,1,1,4,1,5,5,0,6,8,0,0,0,6,6.975700000000006,159.03899999999962,0,0,0,0,0,1,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,2,0,0,1,1,0,0,0,4,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN1C2=C(C=CC(=C2)C(=O)C3=CC=CC=C3)OC1=CC=CC4=[N+](C5=C(O4)C=CC(=C5)C(=O)C6=CC=CC=C6)CC +20,11.537986977198287,11.537986977198287,0.4755972327202489,-0.5639743953136811,0.8735302804583028,238.24599999999998,228.16599999999994,238.07422756,88,0,0.4165871147709902,-0.41010715696905453,0.4165871147709902,0.41010715696905453,1.0555555555555556,1.7222222222222223,2.3333333333333335,16.550045197286106,10.201502682189577,2.0377909014975986,-2.0566256981679354,2.117829656314417,-2.1601970161283957,5.857891360318896,0.21493545124047453,2.404187455043564,1.9695065295304148,570.9930287148352,12.794682450997078,9.459862599134318,9.459862599134318,8.775188245478667,5.318030041014652,5.318030041014652,3.5167257488309875,3.5167257488309875,2.2141532625890386,2.2141532625890386,1.3670381455376288,1.3670381455376288,-2.7999999999999994,15656.068707243689,11.678585581466242,5.505090779636883,3.0938019652305373,104.43589074898162,4.736862953800049,5.749511833283905,0.0,0.0,0.0,6.093240070938415,5.316788604006331,4.794537184071822,5.261891554738487,0.0,18.19910120538483,36.39820241076966,5.687386274683562,11.63267280448927,9.53140013787187,11.780626345621977,5.261891554738487,0.0,0.0,0.0,5.316788604006331,60.160755107851486,0.0,11.818733146076179,10.05365155780638,10.481923458755384,5.749511833283905,0.0,6.093240070938415,0.0,11.33111286753076,5.563451491696996,54.59730361615449,0.0,0.0,0.0,62.12,6.093240070938415,4.794537184071822,0.0,0.0,17.000349599664464,0.0,0.0,48.53093654769288,12.135588381253884,5.316788604006331,9.998754508538536,5.059814657344419,0.0,11.537986977198287,11.21431712686895,1.1175072622917146,0.4755972327202489,17.325417805556732,-0.5639743953136811,0.0,0.0,0.0,18,1,4,0,0,0,2,0,2,3,1,4,2,0,0,0,2,3.1691800000000008,67.24570000000003,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)OC(=O)NC2=CC=C(C=C2)C#N +21,5.842726729186819,5.842726729186819,0.0,0.0,0.29905354947822416,341.9669999999999,305.679,341.248542452,134,0,0.14166407038888862,-0.4914347470860828,0.4914347470860828,0.14166407038888862,0.7391304347826086,1.2173913043478262,1.7391304347826086,35.45300103731444,10.054221316883698,1.9783411505611357,-2.078524972250419,2.1976836755120996,-1.9956680958896063,5.853030287217347,0.3055519174023283,2.532795876352381,4.839993323009548e-06,370.41423552079823,15.882622599737113,14.895636082300978,15.712132663228704,10.842535255101097,9.315931464797732,9.315931464797732,6.275375093221043,6.275375093221043,4.174467238469677,4.174467238469677,2.7371572508739836,2.7371572508739836,-0.8900000000000001,90081.41813834879,22.11,15.984994218945344,12.226894981079665,149.14712190011855,10.470530430962235,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,89.68550918879998,18.55355575984923,0.0,12.29426823919648,4.736862953800049,18.09441943586354,0.0,0.0,0.0,83.97359667480276,12.340549441675103,24.26546827384644,0.0,5.749511833283905,10.470530430962235,5.687386274683562,5.749511833283905,12.407033161179976,6.606881964512918,0.0,0.0,83.97359667480276,24.26546827384644,0.0,0.0,0.0,35.25,0.0,0.0,0.0,12.407033161179976,0.0,24.464601695406394,70.62903785218613,0.0,24.26546827384644,6.923737199690624,10.470530430962235,5.703612048371456,0.0,0.0,0.0,6.580168119260535,0.8246046305741648,7.729546958555573,16.43441277185559,3.0609888047160134,0.0,0.7,23,2,2,0,0,0,1,0,1,2,1,3,14,0,0,0,1,6.770500000000007,104.67540000000007,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,CCCCCCCCCCCCCCOC1=CC=CC=C1N.Cl +22,10.521775321239607,10.521775321239607,0.11967592592592591,-0.39027777777777795,0.5619009919383741,195.22199999999995,182.11799999999997,195.100776656,76,0,0.26940164447968523,-0.3878524732366044,0.3878524732366044,0.26940164447968523,1.4285714285714286,2.142857142857143,2.642857142857143,16.628222616298782,10.132930773183997,2.0834851151324774,-2.0721784171448947,2.2082712785653724,-2.0766057806354246,5.551170020600623,-0.3844686034290037,2.1784644729263465,3.0659611808932574,338.828993542009,10.55204176387779,8.202867765183111,8.202867765183111,6.685070510202193,4.283895822319223,4.283895822319223,2.878889870440315,2.878889870440315,1.9362102869322635,1.9362102869322635,1.2742857842375939,1.2742857842375939,-1.6199999999999999,1381.1464758353036,10.460775444264945,4.569926069046949,2.198845276353793,82.27892955240267,10.633577208012662,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,0.0,18.677490542835795,31.412548800196546,4.923311048817671,4.923311048817671,11.374772549367124,0.0,5.316788604006331,0.0,6.544756405912575,19.41213256936071,33.876870965847395,0.0,0.0,10.633577208012662,11.374772549367124,0.0,0.0,19.01865501417205,6.544756405912575,10.114318268765572,5.563451491696996,18.19910120538483,0.0,0.0,0.0,67.2,4.923311048817671,10.114318268765572,0.0,5.687386274683562,6.544756405912575,11.250837766380558,6.06636706846161,26.2280781022776,0.0,10.633577208012662,0.0,0.0,0.0,10.13149754346183,16.467946900982614,1.919814814814815,0.0,4.775925925925925,0.0,0.6089814814814813,3.595833333333333,0.3333333333333333,14,2,5,0,0,0,1,0,1,4,2,5,4,0,0,0,1,1.3558999999999997,55.40680000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CNCC1=C(C=CC(=C1)[N+](=O)[O-])NC +23,12.232507007432602,12.232507007432602,0.16710648148148155,-4.866188940854119,0.8160450362018641,261.24699999999996,247.13499999999993,261.108896728,100,0,0.47088332182055515,-0.3987177404908347,0.47088332182055515,0.3987177404908347,1.4444444444444444,2.0555555555555554,2.5555555555555554,19.413370945481418,10.122939628750686,2.407235105588845,-2.201568216809763,2.2274622994098334,-2.375965473121036,5.813637971144364,-0.18411785863297947,2.2668456543486015,2.906933245199891,445.64984498129655,13.922285251880869,10.005863162936553,10.005863162936553,8.252237423263946,5.138381410913218,5.138381410913218,3.825558406286301,3.825558406286301,2.3953503825536675,2.3953503825536675,1.5320852059966474,1.5320852059966474,-1.9200000000000004,6224.7581668412595,14.142189054726366,5.155771790598337,3.2848899371412226,102.5638285511266,15.950365812018994,0.0,0.0,0.0,0.0,12.08347824679498,4.794537184071822,0.0,13.171245143024459,0.0,0.0,23.762552697081826,32.014872920634076,0.0,17.96578232709628,17.28195227871863,0.0,4.899909730850478,0.0,12.72105492335605,25.145800046522897,23.762552697081826,0.0,0.0,11.050456081168516,24.546017692391587,0.0,0.0,31.078731942999838,11.339293589984397,0.0,5.563451491696996,18.19910120538483,0.0,0.0,0.0,58.36,12.08347824679498,17.96578232709628,0.0,6.544756405912575,21.8381337719146,7.04767198267719,6.06636706846161,19.18040611960041,0.0,5.316788604006331,5.733667477162185,36.697521022297806,0.0,11.609503495842782,2.8310461545729404,7.150143731103553,-1.8824281934996219,4.809000023620559,-4.866188940854119,-0.16710648148148155,2.7351758550642478,0.36363636363636365,18,3,4,0,0,0,1,0,1,3,2,7,3,0,0,0,1,1.8312,62.93010000000001,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,1,1,1,0,0,0,0,0,0,0,3,0,1,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CNC1=C(C=C(C=C1)N)CN(C)C(=O)C(F)(F)F +24,11.937800507188204,11.937800507188204,0.1158667369081603,-4.019014163052605,0.3370448922574511,427.50200000000007,404.31800000000015,427.1322192560899,156,0,0.3735843437594559,-0.39799288669262417,0.39799288669262417,0.3735843437594559,1.1,1.8,2.5,32.23974033788171,10.264746123564182,2.201711573825712,-2.151413699895961,2.158515441349854,-2.3570515943593784,7.852812500276472,-0.677399825539269,3.048376110390626,1.8156612557058358,1180.7180906947444,21.56226716449869,16.50975608184397,17.326252662771697,14.34915520981396,9.412517942530313,11.021683250056716,6.6244617466198745,8.196538608109858,4.379286170464514,5.183868824227716,3.0476925850676877,3.5415937352103644,-3.2299999999999995,5265862.4411243005,21.478180336442744,9.512288395047289,5.650008335712167,174.84937533440356,4.417150937053347,0.0,6.544756405912575,11.490199870993749,15.634827576649815,5.890723922025908,14.247196788612662,0.0,12.984896632120293,0.0,36.407855449141934,24.27512131221871,31.298267055582254,11.82887371358067,26.749334626935823,38.888433829161,0.0,0.0,0.0,19.88931522852921,10.652763337597268,78.84002264166863,0.0,0.0,9.467009378641833,5.687386274683562,0.0,0.0,24.630580194117595,21.457420449017953,0.0,19.235282744642543,77.36644965669606,0.0,17.175740966092384,0.0,91.7,10.118126859033554,13.212334168400758,0.0,18.080854959024304,18.018500469580726,11.204086992299825,11.823646930541102,24.42801521032209,59.16440326394584,0.0,8.969900810743711,38.744939914424904,0.0,13.468691584655309,0.0,2.2568635069340965,0.09061486851769551,16.725944976174436,7.127547222295096,1.854412090051069,-4.019014163052605,0.18181818181818182,30,1,7,0,0,0,2,1,3,4,1,8,8,0,0,0,3,3.5782000000000025,115.21760000000003,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,2,1,0,1,1,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)N(C=CC=CC1=[N+](C2=CC=CC=C2O1)CCCS(=O)(=O)O)C3=CC=CC=C3 +25,11.149820379384842,11.149820379384842,0.02153499517090829,-0.7044597138671813,0.3258765067376215,368.3490000000001,352.2210000000001,368.11206961199997,138,0,0.30117810285821905,-0.2800307137696652,0.30117810285821905,0.2800307137696652,1.1111111111111112,1.8518518518518519,2.4814814814814814,16.6368984788165,10.06151723515226,2.180591254535106,-2.017096079649729,2.3060387320992546,-1.9996870859245164,5.896966895507698,-0.3932353215496753,2.670727909219294,2.3551362142237586,907.2229313952605,19.64805360212559,14.311085469094703,14.311085469094703,13.024075805453155,7.703098006719765,7.703098006719765,5.108749973155794,5.108749973155794,3.390133632568841,3.390133632568841,2.1491107818096196,2.1491107818096196,-3.85,1015036.8491778849,19.474404493996715,9.585891730298052,5.578953379993145,154.1176637910247,0.0,5.687386274683562,0.0,0.0,5.687386274683562,5.687386274683562,30.54632171938898,4.992404732635669,0.0,0.0,30.33183534230805,29.354963303895634,18.480922537817374,23.022786707374483,14.684210681371976,28.849863933655268,0.0,5.480096598121202,4.992404732635669,0.0,7.109797541277533,92.67501968040926,0.0,0.0,5.480096598121202,17.062158824050687,0.0,0.0,23.17102021844819,4.8375885837366335,20.228636537531145,5.563451491696996,71.87533638381677,0.0,5.573104530069267,0.0,119.9,15.534008372318905,20.228636537531145,0.0,11.374772549367124,0.0,17.202923090227873,25.45713225773607,18.35199510348821,30.33183534230805,10.47250133075687,4.8375885837366335,0.0,0.0,29.35319498042442,21.933557225235617,3.466813442457765,0.0,12.715201322135119,6.386961118520462,0.0,1.4776052445599566,0.05555555555555555,27,1,9,0,0,0,2,0,2,7,1,9,8,0,0,0,2,3.9536000000000024,101.6065,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,1,0,1,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CONC=CC(=CC=NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C2=CC=CC=C2 +26,2.381388888888889,2.381388888888889,0.0,0.0,0.46400367303869566,381.28200000000004,365.15399999999994,381.004818512,98,0,0.2346541993742496,-1.0,1.0,0.2346541993742496,1.0,1.736842105263158,2.4210526315789473,126.90400016137676,10.058229611841764,2.1522597524332228,-1.9974161138206117,2.2604172347180076,-2.9960036992661387,7.175903558771585,-0.6688892430248932,2.7361734794986563,1.3333327111114123e-06,688.5403570314962,12.535169427003234,11.059335293676604,14.033330165780653,8.792024997884273,6.277513907402751,7.094010488330476,4.413868326257833,5.648641353416132,3.310857612259599,4.391789577617133,2.401643048336075,3.4673160222154387,-0.9399999999999995,23946.99029257224,14.468716495872648,6.00917046731443,2.6711077207793994,134.47876335507323,23.97664012526206,11.244676322381675,0.0,10.524324414469028,0.0,0.0,0.0,0.0,4.567099647791355,0.0,47.73498828870439,24.117007251546223,12.990104268152233,0.0,28.543739773053414,21.553406512020096,0.0,0.0,0.0,20.392230805293824,0.0,53.53856024454564,0.0,11.126902983393991,28.543739773053414,0.0,0.0,11.336785877934737,0.0,6.544756405912575,6.923737199690624,11.93136089654339,48.53093654769288,0.0,21.343523617479352,0.0,3.88,0.0,0.0,0.0,23.97664012526206,0.0,6.544756405912575,26.35114731433212,0.0,11.336785877934737,66.94551059486548,0.0,3.7508621504157222,1.870190591668766,0.0,1.3728811833375327,3.9262585034013613,0.0,17.32109331695641,0.0,5.425380920886873,0.0,0.1875,19,0,1,0,0,0,2,1,3,1,0,3,2,0,0,0,3,1.1881199999999996,77.86700000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,CC[N+]1=C(SC2=C1C=C(C=C2)C3=CC=CC=C3)C.[I-] +27,12.066291971940073,12.066291971940073,0.021987219167789895,-5.163696729522306,0.08297359487296554,668.9020000000004,656.8060000000004,666.8862730040001,210,0,0.29471658098193093,-0.338793472625674,0.338793472625674,0.29471658098193093,0.675,1.225,1.8,35.49903028003999,10.104006106441519,2.252110159105299,-2.1070513966062214,2.3605898636495573,-2.0650558239358427,7.86777096799108,0.47809982661382433,2.8326254669806463,1.770717865730319,2039.9164178277636,29.620591385700628,19.057425355219163,23.774701936057703,18.429708687297246,10.149450771019099,15.6035341764487,7.703546231454391,12.979040864820213,5.000395078165039,8.516244553610344,3.3297799238648693,5.890699382822716,-2.9999999999999996,269479625.6838414,29.97,10.7666015625,6.650230111768574,240.45889876411732,5.316788604006331,14.813600264776877,10.97097259472782,5.283586320044258,30.354380577100663,0.0,13.658249621071093,4.9839785209472085,40.46586972519282,0.0,23.20187978046503,60.13187643792539,16.459834703613154,16.2702560248849,38.911640574057905,98.80967027861351,0.0,9.967957041894417,10.228500251258795,14.686450426553325,5.316788604006331,63.99026599837126,0.0,0.0,5.316788604006331,22.880021601885716,0.0,34.802819670697545,48.879597615952314,30.354380577100663,0.0,0.0,73.445887225505,15.459329450678375,10.772448428929591,0.0,225.63999999999996,55.81327943258357,38.911640574057905,0.0,32.65196477788053,17.820120411606784,12.13273413692322,24.26546827384644,0.0,0.0,25.513245897159543,34.802819670697545,100.04772762818905,17.70709519869871,4.546033574100188,9.299277246421132,0.3916599871005948,0.12661495977143922,8.788459422700322,0.0,0.0,-15.32353468364811,0.0,40,4,14,0,0,0,3,1,4,11,4,20,7,0,0,0,4,5.489100000000004,144.35449999999992,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,3,0,1,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1NC2=C(C(=NC(=N2)Cl)Cl)Cl)N=NC3=CC4=C(C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)C(=C3)S(=O)(=O)O +28,12.50368991658494,12.50368991658494,0.17390689300411544,0.17390689300411544,0.8002216922610701,305.4210000000001,282.23699999999997,305.177964356,118,0,0.18946753057195137,-0.3720839891508846,0.3720839891508846,0.18946753057195137,1.0,1.7391304347826086,2.391304347826087,16.138665621945652,9.976860102205485,2.218224205764208,-2.2187350784918647,2.2854623484229775,-2.2140895693345284,6.175167234841943,0.10312745041694604,2.8754590144274297,1.8360843642441602,769.1610792296107,16.396976746569035,14.095584383040473,14.095584383040473,11.134560252985374,8.324241228667066,8.324241228667066,6.045804926864582,6.045804926864582,4.662468407971277,4.662468407971277,3.25622595691106,3.25622595691106,-2.3499999999999996,231946.02593977418,15.54206613745011,6.411414510481721,2.9374495092787756,137.99889793966415,4.899909730850478,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,30.33183534230805,55.67032031791996,36.33427673120099,0.0,4.794537184071822,17.546651327882383,0.0,0.0,0.0,27.19203322199788,17.98942254267563,70.29147997608852,0.0,0.0,4.899909730850478,5.687386274683562,0.0,0.0,18.87275775819009,6.4208216229260096,6.923737199690624,40.89581755024105,48.03767400930054,0.0,6.076020106833881,0.0,20.310000000000002,0.0,4.794537184071822,0.0,5.783244946364939,6.4208216229260096,29.789520325288407,16.814289258077554,0.0,30.34148838068032,43.87022253530718,0.0,0.0,0.0,14.843591917508766,0.0,6.507731818546214,0.17390689300411544,14.402182847682486,2.7433382149155956,8.495914975009493,0.0,0.2857142857142857,23,0,2,1,0,1,2,0,2,2,0,2,5,0,0,0,3,4.663620000000004,97.19350000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(CC)C1=CC(=C(C=C1)CC2=CC3=CC=CC=C3C2=O)C +29,4.4907407407407405,4.4907407407407405,0.6604938271604939,0.6604938271604939,0.3879884637522792,103.171,102.16300000000001,102.955041032,26,0,0.1590155077672062,-0.2245663481705047,0.2245663481705047,0.1590155077672062,1.8,2.0,2.0,32.117192348540215,11.158590024393595,1.9482782289966438,-1.3585489753331161,2.0653826199701926,-1.1610829703862862,7.808960792481202,1.5113405294136526,1.7899290753099995,3.1453497787298246,138.75530168472693,3.861807319565799,2.302675481463779,4.013599253391421,2.3045304526403108,1.1249445384818684,1.9804064244456892,0.7405627610334513,1.5508678898504173,0.348734038251281,1.0964565957564472,0.06823418775257507,0.3271770503968841,0.10999999999999996,19.689219828409993,3.3056947162426615,0.7863635932038434,0.4901447012088794,40.13343533125345,0.0,5.025959978669241,4.640589267438692,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,12.628789148012991,12.217873443046695,0.0,0.0,0.0,0.0,24.846662591059687,0.0,4.9839785209472085,0.0,5.025959978669241,0.0,4.640589267438692,0.0,0.0,0.0,0.0,0.0,24.846662591059687,4.9839785209472085,0.0,4.640589267438692,0.0,5.025959978669241,0.0,0.0,0.0,12.89,0.0,0.0,0.0,0.0,4.640589267438692,5.025959978669241,0.0,0.0,0.0,29.830641112006894,0.0,0.6604938271604939,8.271604938271604,3.567901234567901,0.7222222222222223,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5,0,1,0,0,0,0,1,1,3,1,3,0,0,0,0,1,0.97539,24.695,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1(=NC1=S)S +30,11.4013422776518,11.4013422776518,0.26395880574452035,-0.5385442386831276,0.8918121821825589,312.41700000000003,288.22499999999997,312.195011388,122,0,0.31242735831081325,-0.37766119229493705,0.37766119229493705,0.31242735831081325,0.8260869565217391,1.173913043478261,1.434782608695652,16.158429340645657,9.977974299473695,2.156153870383584,-2.2100168261571964,2.254445078297635,-2.333796124969275,5.727022536243377,0.24660731023249952,2.524209856889777,2.339214796203465,596.2267324961534,16.98276318419594,14.07617817336004,14.07617817336004,10.879917853109719,7.487627071202812,7.487627071202812,5.913519867461579,5.913519867461579,3.7722349600974887,3.7722349600974887,2.4312043182002845,2.4312043182002845,-2.69,120152.38918795338,16.67660228518654,7.046721207372056,4.156482070400328,137.24909233301193,20.850275542869472,0.0,0.0,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,24.26546827384644,35.392371257240434,39.56546048007588,6.041840829147961,4.794537184071822,17.405887061705197,0.0,5.316788604006331,5.733667477162185,6.041840829147961,37.99050739240972,59.65783953108687,0.0,0.0,20.850275542869472,16.169309733438947,0.0,0.0,34.22180244304683,0.0,0.0,17.16874381254195,48.53093654769288,0.0,0.0,0.0,61.599999999999994,6.031114512338072,4.794537184071822,0.0,6.041840829147961,0.0,22.501675532761116,0.0,0.0,86.5214439401026,5.316788604006331,5.733667477162185,0.0,0.0,15.46915375409423,2.821472978080121,9.555071671153923,0.0,15.344297787016037,0.0,0.0,7.976670476322352,0.2777777777777778,23,3,5,0,0,0,2,0,2,3,2,5,5,0,0,0,2,2.5763,96.10010000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,1,1,0,0,0,0,0,0,0,0,0,2,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)NC(=O)N +31,12.277198365457295,12.277198365457295,0.22388888888888903,-4.976914249496095,0.6810127437683455,291.2289999999999,279.1329999999999,291.083075904,110,0,0.47088332191543714,-0.38783741220572154,0.47088332191543714,0.38783741220572154,1.45,2.05,2.5,19.413374453730214,10.121205784201722,2.4081808355511236,-2.1974550031226707,2.246561462839918,-2.375944800580454,5.813407167358636,-0.3844757273628984,2.359111897439832,3.0373859686343456,531.3800140067493,15.499635521070495,10.692223070174611,10.692223070174611,9.162921025786906,5.438461445738495,5.438461445738495,4.007533747785177,4.007533747785177,2.565695836720071,2.565695836720071,1.61212934871528,1.61212934871528,-2.32,15678.657670385124,15.736561085972848,5.7612472324557364,3.5899422222751065,111.87691357661369,10.216698334856808,0.0,0.0,0.0,5.687386274683562,12.08347824679498,14.908855452837393,0.0,13.171245143024459,0.0,0.0,6.06636706846161,44.02367227457073,4.923311048817671,22.88909337591395,17.28195227871863,0.0,4.899909730850478,0.0,12.72105492335605,19.41213256936071,33.876870965847395,0.0,0.0,5.316788604006331,24.546017692391587,0.0,0.0,36.00204299181751,11.339293589984397,10.114318268765572,5.563451491696996,18.19910120538483,0.0,0.0,0.0,75.48,23.551545701525225,28.080100595861857,0.0,11.250837766380558,10.58729600553404,13.1140390511388,19.18040611960041,0.0,0.0,5.316788604006331,0.0,36.831595096371885,0.0,21.490313169249184,13.359228631267323,0.3806316137566146,-2.008278533635676,3.7284444680650037,-4.976914249496095,-0.3926620370370373,2.5043085081254723,0.36363636363636365,20,1,6,0,0,0,1,0,1,4,1,9,4,0,0,0,1,2.1572000000000005,65.17210000000001,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,1,0,0,0,0,0,0,0,0,3,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CNC1=C(C=C(C=C1)[N+](=O)[O-])CN(C)C(=O)C(F)(F)F +32,12.604048225030263,12.604048225030263,0.05713917003644631,-4.986908255911839,0.75851506003616,415.4370000000001,395.27700000000004,415.11774716,152,0,0.47088332182059184,-0.3878421424735508,0.47088332182059184,0.3878421424735508,1.1071428571428572,1.7142857142857142,2.25,32.23327192969456,10.12263004674846,2.4079797507048757,-2.208199875791497,2.2555177506777326,-2.3761071328290497,7.923303953045695,-0.1841179898618466,2.6020111344183974,2.2886886072835875,958.2764963680412,21.11251969619286,15.46265884189702,16.279155422824747,12.93570740077135,8.162655105161521,9.645818352755917,6.199451597442164,7.88185383885168,3.954793784051845,5.351992750561167,2.5071439371884763,3.5566509833548534,-2.7499999999999996,828001.5751500847,21.548956916099772,8.091441302418888,5.1556017468715885,160.95661225059766,10.216698334856808,0.0,0.0,0.0,10.023291153407584,12.08347824679498,9.51663204852391,8.417796984328938,13.171245143024459,0.0,17.696185628620217,42.81902403369567,32.014872920634076,4.895483475517775,26.383579311425223,27.30524343212621,0.0,4.899909730850478,0.0,24.54027559856445,24.1342274338128,53.59147246262526,0.0,0.0,10.038883468458419,24.546017692391587,0.0,0.0,39.49652892732878,21.36258474339198,6.923737199690624,11.126902983393991,47.360052954749044,0.0,0.0,0.0,78.51,22.106769400202563,26.383579311425223,0.0,17.127626156113912,16.150747497231038,12.611123474374185,30.33183534230805,19.18040611960041,6.923737199690624,10.038883468458419,0.0,65.21038928155622,0.0,11.943162506374641,2.810126533319174,1.8668754310279465,-1.9859331365277326,10.606014545763912,-4.986908255911839,1.4721552435536367,-1.269215482489291,0.2777777777777778,28,2,6,0,0,0,2,0,2,4,2,10,6,0,0,0,2,3.358220000000002,100.50520000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,2,0,0,0,0,0,0,0,0,3,0,1,0,2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)NC)CN(C)C(=O)C(F)(F)F +33,10.268888888888888,10.268888888888888,0.11574074074074092,-1.145046296296296,0.472386082956754,128.087,124.05499999999998,128.022191988,48,0,0.352102502937606,-0.47669400010935886,0.47669400010935886,0.352102502937606,1.7777777777777777,2.4444444444444446,2.6666666666666665,16.36706726799436,10.272559190124662,2.1926057950975104,-1.8140981529293267,1.9328417651143894,-2.1204908532404385,6.397853842393538,-0.12948993038323497,2.1392775377970388,2.654669054017229,195.9894287308584,6.8533711511285205,4.41803055311419,4.41803055311419,4.198377302757662,2.2861754649003476,2.2861754649003476,1.5754063698451535,1.5754063698451535,0.8904325204033987,0.8904325204033987,0.4844030393813974,0.4844030393813974,-1.3900000000000001,130.49592980561937,5.741406044678055,1.8479763724759504,1.042170728106469,50.36084485947681,5.106527394840706,0.0,5.711685002770702,5.907179729351506,0.0,5.969305287951849,4.794537184071822,10.220328581182207,5.101407525739723,0.0,0.0,0.0,0.0,6.4208216229260096,14.69560176298435,17.58817002007406,0.0,5.425791397110385,5.101407525739723,6.4208216229260096,0.0,0.0,0.0,0.0,5.425791397110385,0.0,0.0,0.0,22.694697414914764,9.589074368143644,0.0,6.4208216229260096,5.101407525739723,0.0,0.0,0.0,78.76,5.969305287951849,9.589074368143644,0.0,18.039686355048218,0.0,0.0,0.0,0.0,5.425791397110385,5.101407525739723,5.106527394840706,0.0,0.0,20.293009259259257,11.441805555555556,1.8941203703703706,-1.5131944444444438,0.0,-0.11574074074074092,0.0,0.0,0.25,9,2,5,0,1,1,0,0,0,3,2,5,1,0,0,0,1,-1.0531000000000001,27.830499999999997,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(=NNC1=O)C(=O)O +34,13.16293896187135,13.16293896187135,0.0508149092970529,-5.08137783117099,0.5834790035032795,443.8610000000001,432.77300000000025,442.970034972,146,0,0.3316141949411706,-0.5064910334898342,0.5064910334898342,0.3316141949411706,0.9285714285714286,1.5714285714285714,2.2142857142857144,35.49571435383381,10.04544225907032,2.206122400586815,-2.124678996760958,2.3433564724917844,-2.133985539318036,7.924547961604235,0.10744076997731285,2.6129559982268695,2.0983360813854923,1322.7270685828728,20.689869965382485,13.757032997472088,16.145955105345994,13.003855748193216,7.5261233752362475,10.770772752894581,5.654334544230747,9.027122655020861,3.886449036284637,6.270235609712682,2.5862695637656268,4.447415949999372,-2.6899999999999995,1162253.2798353045,20.05481511420539,7.041953264073086,3.7925742945998144,164.1911949541576,5.106527394840706,5.749511833283905,0.0,0.0,15.265717921816854,10.223207757287538,9.51663204852391,8.417796984328938,8.417796984328938,3.8857588025818357,24.26546827384644,41.932775232540564,10.772448428929591,21.041804717416106,30.62241735015224,53.54970027295007,0.0,0.0,0.0,9.79096695103555,4.722094864452088,60.160755107851486,0.0,5.749511833283905,4.722094864452088,9.573145077265398,5.749511833283905,11.600939890232516,27.18454813190785,20.246498910695124,0.0,10.357988675768818,64.38827056719005,0.0,10.772448428929591,0.0,117.61000000000001,41.029404463423845,30.62241735015224,0.0,22.02328619531015,6.06636706846161,18.19910120538483,30.33183534230805,0.0,0.0,4.722094864452088,11.600939890232516,62.70104432580304,5.396610394067091,10.068362720279795,9.751188272763885,-0.09267824043707762,-0.4129000207878273,10.73014980751461,0.0,0.0,-9.36399948142574,0.0,28,2,7,0,0,0,3,0,3,6,2,11,5,0,0,0,3,3.3834000000000013,101.34060000000002,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,C1=CC(=CC(=C1)S(=O)(=O)F)S(=O)(=O)NC2=CC=CC3=C2C=CC(=C3O)C(=O)Cl +35,11.87886432350718,11.87886432350718,0.2189814814814819,-0.7146277399848826,0.43430369852129447,252.657,243.58499999999998,252.030169828,88,0,0.320075105691798,-0.301160948268061,0.320075105691798,0.301160948268061,1.2941176470588236,1.9411764705882353,2.5294117647058822,35.4957207464803,10.073816166621349,2.3556612701300237,-2.1541804349976164,2.3032451209166735,-2.2565759236993443,6.6574885798787315,0.06931414289891678,2.534527175653247,2.6414250807521498,541.5181229320848,12.740122497076651,9.229187342969611,9.985116288988067,7.947264862732147,4.834225990056534,5.212190463065761,3.680992279642285,4.0043264805500804,2.721067235807749,2.9746135122263038,1.7579307985535892,1.8489835149374418,-1.88,7192.988124503914,11.600884680036206,3.8517943932816756,1.589807176521231,102.55778240537049,4.899909730850478,0.0,0.0,0.0,11.814359458703011,5.366361551395837,19.28352128306594,0.0,0.0,0.0,6.06636706846161,23.733674027155736,14.09534396535438,16.814289258077554,14.383611552215466,34.46904717501493,0.0,4.899909730850478,0.0,0.0,18.99525369620486,29.32600418877882,0.0,0.0,4.899909730850478,10.481923458755384,0.0,11.600939890232516,36.175974706303705,0.0,0.0,20.715977351537635,18.19910120538483,0.0,0.0,0.0,57.690000000000005,11.273541280747342,14.383611552215466,0.0,11.470631221048501,11.250837766380558,9.799819461700956,14.09534396535438,18.19910120538483,0.0,0.0,11.600939890232516,0.0,5.3621360859158465,36.83871425422021,-0.7146277399848826,0.8485802469135812,-0.7984832451499111,4.729566641471403,0.0,0.0,2.845224867724868,0.18181818181818182,17,0,5,0,1,1,1,0,1,3,0,6,1,0,0,0,2,1.7074,62.51800000000003,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C(=O)C2=C(C1=O)C(=CC=C2)N(C)C(=O)Cl +36,8.629494756916925,8.629494756916925,0.3563644352040072,0.3563644352040072,0.3740404115857293,238.4149999999999,208.17499999999995,238.22966558000002,100,0,0.04305240722889945,-0.39637656934228244,0.39637656934228244,0.04305240722889945,0.6470588235294118,1.1764705882352942,1.8235294117647058,16.24993013246316,10.091839190326318,1.8889519663170309,-1.98068283861036,2.072246053864205,-1.8305472791864843,4.869385788532783,0.28205246113076304,2.34985075765385,3.059685161711241,181.96420005796372,12.606601717798217,11.534789265310488,11.534789265310488,8.414213562373096,7.3229943757255045,7.3229943757255045,4.562009877139985,4.562009877139985,2.8479402886358667,2.8479402886358667,1.7937690245465165,1.7937690245465165,-0.56,6072.014357777548,16.440000000000005,15.440000000000007,15.440000000000007,107.62841043160618,5.106527394840706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.911104118730194,38.524929737556064,6.606881964512918,0.0,5.106527394840706,0.0,0.0,0.0,0.0,71.13195342895074,6.606881964512918,24.304080427335524,0.0,0.0,0.0,0.0,0.0,0.0,11.713409359353623,0.0,0.0,71.13195342895074,24.304080427335524,0.0,0.0,0.0,20.23,0.0,0.0,0.0,0.0,6.606881964512918,12.841643245852019,51.36657298340809,0.0,0.0,31.227817627026145,5.106527394840706,0.0,0.0,0.0,8.629494756916925,0.0,0.0,0.0,21.340630508794607,2.529874734288465,0.0,0.75,17,1,1,0,0,0,0,0,0,1,1,1,12,0,0,0,0,5.012000000000006,77.20980000000006,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,CCC=CCCC=CCCCCCCCCO +37,11.220750845091123,11.220750845091123,0.24040779583438288,-0.2404077958343831,0.6156730263975898,244.33099999999993,220.13899999999995,244.167459248,100,0,0.30530356821270377,-0.46540158245826185,0.46540158245826185,0.30530356821270377,0.8235294117647058,1.1764705882352942,1.4705882352941178,16.537078051902952,10.20167459790372,2.0797970120606846,-2.0773341669340137,2.0266929000006204,-2.1207739950395,5.720171895365975,-0.14613786392660513,2.232070936955242,3.4885239638554166,209.5739614541578,13.259148545064338,11.323227606167443,11.323227606167443,7.913591357920934,6.2268512889901295,6.2268512889901295,5.007272494612416,5.007272494612416,1.9171102898201597,1.9171102898201597,1.040626894815606,1.040626894815606,-1.06,3403.908178856744,15.94,9.020513640787014,11.207737617135207,103.66869105969013,9.473725907600098,0.0,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,27.694948798762496,18.256633715248796,12.841643245852019,13.213763929025836,19.06280027574374,11.938610575903699,0.0,0.0,11.835812092322787,46.95741366754052,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.152374504929536,19.06280027574374,11.835812092322787,46.95741366754052,0.0,0.0,0.0,0.0,52.60000000000001,0.0,9.589074368143644,0.0,24.780253821755714,31.470397644274634,0.0,0.0,0.0,27.694948798762496,0.0,9.473725907600098,9.984807466196354,0.0,22.441501690182246,0.0,0.0,0.20429012345678965,0.0,1.0564030612244897,8.81299765894012,0.0,0.8461538461538461,17,0,4,0,0,0,0,0,0,4,0,4,8,0,0,0,0,2.5551000000000004,65.44500000000005,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)COC(=O)CCCC(=O)OCC(C)C +38,11.337595850046025,11.337595850046025,0.399944508927077,-0.8535374657726214,0.34574570777230546,380.5720000000001,344.2840000000001,380.27153039199993,152,0,0.3354734143775084,-0.4776317738625164,0.4776317738625164,0.3354734143775084,0.7142857142857143,1.25,1.8571428571428572,16.36562257890753,9.976538045740403,2.0882010548197156,-2.0745508592663917,2.16758797364532,-2.023060789986058,5.889926931783196,0.06955896058946323,2.7068051998279588,1.646231530996675,687.8339330018298,20.028886969679085,17.459545413719404,17.459545413719404,13.702708600407236,11.094215370183825,11.094215370183825,7.887553411186181,7.887553411186181,5.4843240444646,5.4843240444646,3.743352582078318,3.743352582078318,-2.0899999999999994,1975112.4454312644,22.20176352185416,13.148527383458157,8.289098356189193,170.5534427793533,5.106527394840706,0.0,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,107.17570128525604,42.019186412330626,0.0,5.563451491696996,9.901064578912528,5.969305287951849,0.0,0.0,0.0,83.97359667480276,0.0,70.78474251448087,0.0,0.0,0.0,0.0,0.0,0.0,11.075832682792555,12.841643245852019,0.0,98.18029657981054,48.53093654769288,0.0,0.0,0.0,37.3,5.969305287951849,9.901064578912528,0.0,0.0,11.984273114623004,11.984273114623004,75.3351192126541,12.13273413692322,12.13273413692322,31.18920547353706,0.0,0.0,0.0,11.337595850046025,9.310631869171552,3.8238356650302743,-0.8535374657726214,15.954071608990757,15.490865575243005,2.269870230624338,0.0,0.5,28,1,2,0,0,0,2,0,2,1,1,2,14,0,0,0,2,7.439000000000008,118.1973000000001,0,0,0,0,1,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,CCCCCCCCCCCCC1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O +39,11.057671957671957,11.057671957671957,0.08012487402368307,-3.793295002414546,0.8486467754554772,263.702,253.62199999999999,263.00190648,88,0,0.4111024544373816,-0.44960762853117486,0.44960762853117486,0.4111024544373816,1.5,2.1875,2.75,35.732943453882434,10.30414252914826,2.1059776463637223,-2.051811991606676,2.1847198759132604,-2.128962882394948,8.13353392155007,0.16764134760305782,2.1670716272693427,2.875617544652646,486.03728203958826,12.181798275874712,8.435713783273595,10.008139310219777,7.430870218218028,4.417158239818499,6.726499996645765,2.811149780203195,5.377089059021821,1.6374046362770207,2.9889353545222828,1.0105455758292545,1.8073280600044037,-1.2699999999999996,2704.5053908321397,12.797888662593348,5.177602917998599,3.7094111686135056,97.78362683770958,4.736862953800049,0.0,0.0,0.0,9.050820825821477,6.093240070938415,5.316788604006331,13.212334168400758,0.0,0.0,6.06636706846161,25.122838405075452,16.36977553457305,11.502365440030694,17.949197122200808,31.51383643133294,0.0,0.0,0.0,11.819220675208399,11.923670568519249,24.26546827384644,0.0,0.0,5.316788604006331,10.481923458755384,0.0,10.682389259889488,21.11791901978027,13.787683779621526,0.0,6.923737199690624,29.160951749364212,0.0,0.0,0.0,72.47,15.144060896759893,13.212334168400758,0.0,11.502365440030694,5.687386274683562,0.0,24.26546827384644,6.923737199690624,0.0,10.05365155780638,10.682389259889488,26.674944019274378,0.0,10.977547083648274,2.3710802469135803,0.3057175925925928,0.0,5.580587285840262,-0.6466477702191991,1.901342903159206,1.3632064165686848,0.2222222222222222,16,1,5,0,0,0,1,0,1,4,1,7,3,0,0,0,1,2.1825,60.125500000000024,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)NC1=CC(=CC=C1)S(=O)(=O)Cl +40,12.008651764718232,12.008651764718232,0.009794028722599712,-4.252183865058368,0.42250542801907454,419.8640000000001,405.7520000000001,418.99002146799984,140,0,0.3075881263215585,-0.42460724631226193,0.42460724631226193,0.3075881263215585,1.0,1.6153846153846154,2.076923076923077,35.732944816454875,10.077332717251164,2.266988253420234,-2.210087840969395,2.3891914662718987,-2.3387003470241594,8.13439279155116,-0.13152197508589403,2.4388878357251724,2.9577282858171126,1124.1343086792801,19.861442840636293,13.886164028632082,16.27508613650599,11.83624108873131,7.034327352966546,11.191980729058313,5.342989649471635,9.708539383621492,3.2978176664420076,5.760464516761492,2.493505869232964,4.4452291785123395,-2.17,240649.9405266742,20.145702962180682,6.8579256133067155,3.972453543996484,154.3274450772922,4.736862953800049,4.895483475517775,5.749511833283905,15.930470882759089,9.050820825821477,5.969305287951849,9.589074368143644,21.140809959954108,0.0,0.0,18.19910120538483,12.13273413692322,35.30231208820033,11.943155458194965,31.161531290601566,58.092820960035056,0.0,0.0,0.0,18.742957874899023,10.560985174807637,30.33183534230805,0.0,5.749511833283905,9.042078945096282,5.687386274683562,5.749511833283905,10.682389259889488,34.96784816947263,28.663186347372704,0.0,13.847474399381248,35.227318817825825,0.0,10.772448428929591,0.0,114.88999999999999,35.84608047205019,26.424668336801517,0.0,22.20934653689706,4.305215991296234,26.16961065135426,24.26546827384644,0.0,0.0,0.0,15.419252213689537,53.15682211619215,0.0,22.818630611195097,0.2942283950617286,-0.009794028722599712,-1.9000577828868164,6.553536785084404,0.8589336367262954,2.1489540553875868,-2.8101426769267372,0.2,26,0,8,0,0,0,2,0,2,7,0,11,4,0,0,0,2,2.0050999999999997,96.29960000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,2,0,1,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,CC(=O)N(C1=CC=CC2=C1C=CC(=C2OC(=O)C)S(=O)(=O)Cl)S(=O)(=O)C +41,9.191422159944679,9.191422159944679,0.2631732115559402,0.2631732115559402,0.7825057746893377,253.345,234.19299999999996,253.146664228,98,0,0.11523006874683325,-0.5079642938576099,0.5079642938576099,0.11523006874683325,1.0,1.6842105263157894,2.3157894736842106,16.254648467164742,10.070520882916195,1.9333479254792896,-1.9995172455031898,2.162511259779308,-1.8597228205174716,5.814663401185895,0.4751625601554266,2.455101986655832,2.0026733687639404,526.1934524532023,13.501789232183626,11.211899957266194,11.211899957266194,9.275188245478668,6.6974822017135915,6.6974822017135915,4.6197316836319535,4.6197316836319535,3.011125779299685,3.011125779299685,1.8390410741046503,1.8390410741046503,-2.09,25808.032083726106,13.344207765672458,6.738687054900079,4.251058134378865,114.00276413560019,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.992404732635669,0.0,0.0,0.0,37.61002709646307,48.234014503092446,6.2146005795353165,5.687386274683562,5.106527394840706,11.90198685421888,0.0,0.0,4.992404732635669,26.186202068468653,0.0,59.65783953108687,0.0,5.749511833283905,0.0,5.687386274683562,5.749511833283905,0.0,11.321127974376022,6.4208216229260096,0.0,30.892283428936633,53.52334128032855,0.0,0.0,0.0,32.59,0.0,5.106527394840706,0.0,5.749511833283905,0.0,17.671659389306566,18.405094737549014,24.26546827384644,6.2146005795353165,36.18161020617273,0.0,0.0,0.0,4.3733090041572185,9.191422159944679,3.310015194591764,0.2631732115559402,15.3704589667721,5.451263183991776,2.2070249456531923,0.0,0.23529411764705882,19,1,2,0,0,0,2,0,2,2,1,2,5,0,0,0,2,4.485400000000004,80.41480000000004,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC1=CC=C(C=C1)C=NC2=CC=C(C=C2)O +42,2.4050925925925926,2.4050925925925926,0.0,0.0,0.44652073325981434,355.244,341.13199999999995,354.989168448,88,0,0.23467189002424294,-1.0,1.0,0.23467189002424294,1.1176470588235294,1.8823529411764706,2.6470588235294117,126.90400014368453,10.104758459631945,2.170788034744939,-1.9692447294844058,2.2705049418990844,-2.996003280008069,7.177356107395837,-0.6681447715227163,2.645787766969694,1.0799996488001182e-06,672.3446050303241,11.120955864630139,9.904634755297351,12.8786296274014,7.808861750289882,5.616830304879792,6.433326885807518,3.9987803892678886,5.2335534164261865,3.0874880198149413,4.152630927590682,2.3483490663183466,3.450097466504086,-0.6799999999999997,8694.058602262414,12.768559648832733,4.9002405356772964,1.95156915251083,122.1033336807444,23.97664012526206,11.244676322381675,0.0,10.524324414469028,0.0,0.0,0.0,0.0,4.567099647791355,0.0,35.602254151781175,24.44269555107864,6.923737199690624,5.386224214464796,28.543739773053414,32.32585494094969,0.0,0.0,0.0,20.392230805293824,0.0,41.405826107622424,0.0,0.0,28.543739773053414,0.0,0.0,11.336785877934737,0.0,6.544756405912575,6.923737199690624,11.93136089654339,36.39820241076966,0.0,20.989069063014956,0.0,3.88,0.0,0.0,0.0,23.97664012526206,0.0,6.544756405912575,25.99669275986772,0.0,11.336785877934737,54.81277645794226,0.0,3.792175925925926,1.881135676492819,0.0,4.078752834467121,1.3917592592592594,0.0,13.074713718820862,0.0,5.44812925170068,0.0,0.21428571428571427,17,0,1,0,0,0,2,1,3,1,0,3,1,0,0,0,3,0.6743199999999998,69.93700000000004,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,CC[N+]1=C(SC2=C1C3=CC=CC=C3C=C2)C.[I-] +43,2.4050925925925926,2.4050925925925926,1.0415088813303097,1.0415088813303097,0.5594734832891786,228.34,214.22799999999995,228.08414686809,80,0,0.23467189002424294,-0.18589141978797855,0.23467189002424294,0.18589141978797855,1.125,1.9375,2.75,32.13353865263717,10.104758459632315,2.170784018782036,-1.9692447237705595,2.2705024861126417,-2.3294452387959415,7.177355635667675,-0.6681444615784108,2.645787766969694,2.5718696364276337,666.8577367290684,11.120955864630139,9.526670282288125,10.34316686321585,7.808861750289882,5.616830304879792,6.433326885807518,3.9987803892678886,5.2335534164261865,3.0874880198149413,4.152630927590682,2.3483490663183466,3.450097466504086,-1.4099999999999997,8694.058602262414,9.79042248593076,3.562491685934813,1.2631873942592031,98.95954126411054,0.0,11.244676322381675,0.0,10.524324414469028,0.0,0.0,0.0,0.0,4.567099647791355,0.0,35.602254151781175,24.44269555107864,6.923737199690624,5.386224214464796,4.567099647791355,32.32585494094969,0.0,0.0,0.0,20.392230805293824,0.0,41.405826107622424,0.0,0.0,4.567099647791355,0.0,0.0,11.336785877934737,0.0,6.544756405912575,6.923737199690624,11.93136089654339,36.39820241076966,0.0,20.989069063014956,0.0,3.88,0.0,0.0,0.0,0.0,0.0,6.544756405912575,25.99669275986772,0.0,11.336785877934737,54.81277645794226,0.0,3.792175925925926,1.881135676492819,0.0,4.078752834467121,1.3917592592592594,0.0,13.074713718820862,0.0,5.44812925170068,0.0,0.21428571428571427,16,0,1,0,0,0,2,1,3,1,0,2,1,0,0,0,3,3.670320000000003,69.93700000000004,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,CC[N+]1=C(SC2=C1C3=CC=CC=C3C=C2)C +44,5.32335191484001,5.32335191484001,0.285419501133787,0.285419501133787,0.3310382377430107,198.31599999999997,188.236,198.02854032,64,0,0.15553841488052264,-0.378433275705273,0.378433275705273,0.15553841488052264,1.5833333333333333,2.3333333333333335,2.9166666666666665,32.1664341484151,10.31211305714562,1.9165531314539328,-1.9697855381063138,2.2042980001419785,-1.996070866470702,7.982448619530849,1.408119252650294,2.034859613469282,2.941672759315666,292.86426393659644,8.974691494688164,6.689426827411909,8.40035059933955,5.71954535281284,3.393235168586464,5.0651936354780105,2.171481907690708,3.5093336086927636,1.2969705423619438,2.122308956838688,0.8122990973850243,1.381016474453951,-0.6100000000000002,506.68004375385124,9.477796312554874,4.424102131576394,2.7906943573647864,81.67467721992999,5.733667477162185,0.0,5.167651769578048,0.0,0.0,0.0,0.0,4.992404732635669,0.0,24.39067409740411,6.06636706846161,24.454870388896232,4.895483475517775,5.687386274683562,0.0,35.24571214166572,0.0,0.0,10.726072209797854,4.895483475517775,6.255769183511404,24.26546827384644,0.0,0.0,5.733667477162185,5.687386274683562,0.0,24.39067409740411,11.423420953089451,0.0,0.0,0.0,34.15335648199988,0.0,0.0,0.0,38.379999999999995,0.0,0.0,0.0,5.167651769578048,0.0,5.687386274683562,4.895483475517775,11.761884949391115,30.52123745735784,17.62119388064866,5.733667477162185,0.0,5.5689586482741245,5.185432098765432,0.285419501133787,6.1653426555807505,0.0,7.829687893675989,2.0207147581254725,0.0,0.0,0.125,12,2,2,0,0,0,1,0,1,2,2,4,2,0,0,0,1,2.2845,58.49140000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CSC1=CC=CC(=C1)N=C(N)S +45,8.989872277627509,8.989872277627509,0.0,0.0,0.6701640653320757,338.2699999999999,322.14199999999994,337.013597232,100,0,0.23466656677763945,-1.0,1.0,0.23466656677763945,1.1578947368421053,1.8421052631578947,2.526315789473684,79.90400028082199,10.113583421666586,2.165599797572046,-1.9738154525729428,2.255042280887963,-2.9960037169174445,7.176633862658293,-0.6730154528934116,2.683065520170868,1.3333327071114231e-06,707.7496019094303,12.535169427003234,10.766061913170406,13.168555033212836,8.792024997884276,6.219968225566375,7.036464806494101,4.516961690568427,5.751734717726724,3.2956833380191703,4.358383670086505,2.3906448450192923,3.4683152153963834,-0.97,22253.345424297182,14.439343435110478,5.98948665032714,2.659989720530777,126.63141924315065,22.08797824696699,4.699919916469101,6.544756405912575,10.524324414469028,0.0,0.0,0.0,0.0,4.567099647791355,0.0,35.60225415178118,16.838815497391202,26.017807855591162,0.0,26.655077894758342,32.32585494094969,0.0,0.0,0.0,19.88931522852921,6.606881964512918,41.405826107622424,0.0,0.0,21.54855049991764,0.0,0.0,11.336785877934737,11.713409359353623,6.544756405912575,6.923737199690624,11.428445319778774,36.39820241076966,0.0,20.989069063014952,0.0,24.11,0.0,0.0,0.0,23.588332816639202,0.0,12.965578028838586,25.99669275986772,0.0,11.336785877934737,47.889039258251636,5.106527394840706,3.6314720332577473,1.8253609221466363,0.0,12.860115595633724,1.2820833333333335,0.0,12.975462871864387,0.809689310909549,3.28248259952129,0.0,0.26666666666666666,19,1,2,0,0,0,2,1,3,2,1,4,3,0,0,0,3,0.03681999999999991,75.96580000000003,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,CC1=[N+](C2=CC3=CC=CC=C3C=C2S1)CCCO.[Br-] +46,8.989872277627509,8.989872277627509,0.24738221214411693,0.24738221214411693,0.7173891094872016,258.36599999999993,242.23799999999994,258.09471155209,92,0,0.23466656677763945,-0.39612067666929024,0.39612067666929024,0.23466656677763945,1.1666666666666667,1.8888888888888888,2.611111111111111,32.1335387997135,10.113583421667173,2.165595516930806,-1.9738154438174305,2.2550396911114694,-2.3488065586532647,7.176633396950168,-0.6730151414397881,2.683065520170868,2.2314351830590744,702.0976291799639,12.535169427003234,10.388097440161179,11.204594021088905,8.792024997884276,6.219968225566375,7.036464806494101,4.516961690568427,5.751734717726724,3.2956833380191703,4.358383670086505,2.3906448450192923,3.4683152153963834,-1.45,22253.345424297182,11.629765476856461,4.6701123559641236,1.8946181833010942,110.11871713070316,5.106527394840706,4.699919916469101,6.544756405912575,10.524324414469028,0.0,0.0,0.0,0.0,4.567099647791355,0.0,35.60225415178118,16.838815497391202,26.017807855591162,0.0,9.67362704263206,32.32585494094969,0.0,0.0,0.0,19.88931522852921,6.606881964512918,41.405826107622424,0.0,0.0,4.567099647791355,0.0,0.0,11.336785877934737,11.713409359353623,6.544756405912575,6.923737199690624,11.428445319778774,36.39820241076966,0.0,20.989069063014952,0.0,24.11,0.0,0.0,0.0,6.606881964512918,0.0,12.965578028838586,25.99669275986772,0.0,11.336785877934737,47.889039258251636,5.106527394840706,3.6314720332577473,1.8253609221466363,0.0,12.860115595633724,1.2820833333333335,0.0,12.975462871864387,0.809689310909549,3.28248259952129,0.0,0.26666666666666666,18,1,2,0,0,0,2,1,3,2,1,3,3,0,0,0,3,3.0328200000000023,75.96580000000003,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,CC1=[N+](C2=CC3=CC=CC=C3C=C2S1)CCCO +47,10.559530825849368,10.559530825849368,0.2803832042076091,-4.090434775762156,0.4758176485694731,279.36099999999993,262.22499999999997,279.092914404,102,0,0.2121720810290665,-0.7479438613998461,0.7479438613998461,0.2121720810290665,1.105263157894737,1.8421052631578947,2.5789473684210527,32.23973942817508,10.15440388117974,2.111096588062322,-2.0659512950327175,2.1020332386055536,-2.3759332174879746,7.851943452557014,-0.6773803928047262,2.351847121027144,2.136987471761277,680.1505970995056,13.880468888623982,10.872735497239358,11.689232078167084,8.972145112102217,6.290150367824196,7.86750063701382,4.654076860537736,6.17768022265201,3.183456402200648,3.97213153679546,2.210182772058697,2.767860307883902,-1.46,17010.910226389333,13.959862474093159,5.670687267913697,3.7490933380337075,112.99603370079765,4.552749873690364,6.544756405912575,5.693927994848461,5.516700717616262,0.0,0.0,0.0,8.417796984328938,4.567099647791355,0.0,12.13273413692322,18.553555759849232,36.61637078075144,10.118126859033554,17.537646505810656,21.02105179111461,0.0,0.0,0.0,26.31013685145522,5.752853606746789,42.09213040561812,0.0,0.0,4.567099647791355,0.0,0.0,0.0,18.72340046476609,16.662883264946128,6.923737199690624,18.53557124070048,36.39820241076966,0.0,10.902924932081056,0.0,61.08,10.118126859033554,12.9705468580193,0.0,5.752853606746789,12.841643245852019,23.141609332842094,0.0,0.0,37.255572541998674,10.633466716252965,0.0,33.838071880420365,0.0,0.0,1.1569873944948352,2.260334467120182,-0.2803832042076091,12.19680615875827,1.0857924697656842,2.7494922760770972,-4.090434775762156,0.35714285714285715,19,0,4,0,0,0,1,1,2,3,0,5,5,0,0,0,2,1.76112,72.67820000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,CC1=[N+](C2=CC=CC=C2C=C1)CCCCS(=O)(=O)[O-] +48,10.670641936960479,10.670641936960479,0.16927209309649793,-3.8404347757621564,0.5182115556699302,280.3689999999999,262.22499999999997,280.10019085608997,102,0,0.2643517755159592,-0.2855422404019421,0.2855422404019421,0.2643517755159592,1.105263157894737,1.8421052631578947,2.5789473684210527,32.23973942817508,10.15440388117974,2.12097888436053,-2.041002684092751,2.102086359671838,-2.375904319153671,7.852805499030264,-0.6773803585750041,2.351847121027144,2.136987471761277,680.1505970995056,13.880468888623982,10.911700802275453,11.72819738320318,8.972145112102217,6.306057886992584,7.915223194518986,4.67831361022559,6.250390471715573,3.1914101617848423,3.995992815548043,2.2158069293966083,2.784732779897636,-1.46,17010.910226389333,13.959862474093159,5.670687267913697,3.7490933380337075,112.99603370079765,0.0,6.544756405912575,5.693927994848461,5.516700717616262,10.118126859033554,0.0,4.552749873690364,0.0,12.984896632120293,0.0,12.13273413692322,18.553555759849232,30.86351717400465,5.752853606746789,17.537646505810656,21.02105179111461,0.0,0.0,0.0,26.31013685145522,5.752853606746789,42.09213040561812,0.0,0.0,4.567099647791355,0.0,0.0,0.0,18.72340046476609,16.662883264946128,6.923737199690624,18.53557124070048,36.39820241076966,0.0,10.902924932081056,0.0,58.25,10.118126859033554,8.417796984328938,0.0,5.752853606746789,6.4208216229260096,24.176206741303307,5.386224214464796,0.0,19.056471336613843,28.832567921637793,4.552749873690364,32.227785812672174,0.0,0.0,1.169333073507181,2.291584467120182,-0.16927209309649793,12.259761979592877,1.188292469765684,2.7896157328672206,-3.8404347757621564,0.35714285714285715,19,1,4,0,0,0,1,1,2,2,1,5,5,0,0,0,2,2.10372,74.52960000000004,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,CC1=[N+](C2=CC=CC=C2C=C1)CCCCS(=O)(=O)O +49,5.965510561824294,5.965510561824294,0.6146048280423281,0.6146048280423281,0.7920575690821877,274.75500000000005,259.635,274.09852416,98,0,0.1695334584473855,-0.3635252676254261,0.3635252676254261,0.1695334584473855,1.0,1.5789473684210527,2.1578947368421053,35.49569128986499,10.271190241275265,2.0740982100465017,-2.1108790704155536,2.229657294614233,-2.0867189388360066,6.307493745065889,1.1798916801582917,2.4197254817821747,2.452540263922724,609.6626080221639,13.664925939000156,10.487570134703464,11.243499080721918,9.24071340286802,5.911543242259115,6.289507715268343,3.8930086231220518,4.329444403594036,2.4539633783065464,2.6890604810942853,1.6116734948653237,1.7780170499066197,-2.07,22798.65348935165,13.363737323277082,6.200832412896719,3.2311578035318322,116.76580082923408,10.633577208012662,0.0,11.635725555670057,0.0,0.0,0.0,0.0,9.967957041894417,0.0,13.157871367196995,23.752980103900278,18.19910120538483,18.112146125566476,11.033401435232523,0.0,34.270066881135094,0.0,9.967957041894417,0.0,0.0,23.723090019837812,48.53164609999091,0.0,0.0,10.633577208012662,11.635725555670057,0.0,11.600939890232516,23.057469853719567,0.0,0.0,0.0,43.509012786249585,5.022633313741326,11.033401435232523,0.0,49.84,0.0,0.0,0.0,0.0,29.747871681236536,11.033401435232523,0.0,24.284774350590983,6.06636706846161,33.75940561710407,11.600939890232516,0.0,5.965510561824294,9.053672839506174,6.950945032333921,1.5447505668934243,1.3686010330057954,5.438483008944319,3.5338790032473897,8.588602398689128,0.0,0.14285714285714285,19,2,4,0,0,0,1,1,2,4,2,5,6,0,0,0,2,3.479000000000001,81.92140000000003,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CCNC1=NC2=C(C=C(C=C2)Cl)N=C1NCC=C +50,12.170091284923743,12.170091284923743,0.02626286690419155,-5.017437475494043,0.06691065980484709,684.7080000000003,664.5480000000003,683.9960560800001,232,0,0.29469282055010404,-0.39869216916228273,0.39869216916228273,0.29469282055010404,0.5454545454545454,1.0909090909090908,1.6363636363636365,32.244128104705815,10.078327370303436,2.227841244032838,-2.1031707669061666,2.3824457686432576,-2.0443659311410487,7.867085381948738,0.4785524990667145,2.889182261473568,1.8569201583879391,2353.7355204880537,32.827698166887174,21.665164827220867,24.931151150931772,20.157870305108037,11.5568260091412,17.317079324343766,8.972918226369037,14.564332682667656,5.947962244006257,9.491693622696483,3.996366570000603,6.758900624935446,-4.279999999999999,1408094269.6710136,32.63002819509321,11.333497675646443,7.086065051481032,249.9086405386463,11.46733495432437,20.373836701236886,0.0,0.0,40.472507436134215,0.0,18.210999494761456,0.0,38.78543806294515,5.114250125629398,30.351141419052592,53.59147246262526,16.459834703613154,16.2702560248849,51.88218743207721,86.14654117746582,0.0,0.0,10.228500251258795,19.5819339020711,11.46733495432437,71.7905736680101,0.0,0.0,11.46733495432437,22.74954509873425,0.0,0.0,51.88218743207721,40.472507436134215,0.0,11.126902983393991,90.47410483794602,0.0,22.924488642597353,0.0,294.24,60.05444133820531,51.88218743207721,0.0,44.648896511057835,6.06636706846161,42.483875555975814,24.26546827384644,0.0,0.0,10.228500251258795,11.46733495432437,133.7262219005014,0.0,-3.0678774113164833,7.230635567063895,10.643509086747759,0.0,10.5063220557156,2.268629607879941,0.0,-19.640774139925433,0.0,44,8,16,0,0,0,4,0,4,12,6,20,8,0,0,0,4,3.5768000000000013,158.01919999999996,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1N)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=NC3=C(C=CC4=C3C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)N)S(=O)(=O)O +51,12.21709974962207,12.21709974962207,0.11365740740740748,-0.5485449735449734,0.27109683837014015,555.7979999999999,551.766,551.6843070080001,112,0,0.3431959052184233,-0.4176053361616352,0.4176053361616352,0.3431959052184233,0.5909090909090909,0.9090909090909091,1.2272727272727273,79.92209105264372,10.217077321844812,2.1696830215151293,-2.0484338303924283,2.4197927625492146,-2.0087432065504904,9.148916914528094,0.5296884626267787,2.530459001932027,2.749486136409212,960.7713661484819,16.016143379015546,10.454252130650863,16.79823828710968,10.396754605515328,5.8020410224559615,8.97403410068537,4.270566608034405,7.442559686263813,2.928874068463742,7.624325081180322,1.8193547772196854,4.026534757179851,-0.6999999999999995,95398.30437283742,16.168131665714974,6.068218988997586,2.659289690556226,156.21857557350285,8.834301874106695,0.0,11.166040283284485,0.0,0.0,11.251172638155975,0.0,9.589074368143644,0.0,0.0,0.0,87.98524386564382,0.0,28.663326492259245,8.834301874106695,85.65826430401147,0.0,0.0,0.0,0.0,0.0,62.99659334347572,0.0,0.0,11.251172638155975,0.0,0.0,63.719775591797394,0.0,0.0,0.0,0.0,60.579722579426445,0.0,21.938488712214074,0.0,60.42,11.251172638155975,9.589074368143644,0.0,11.166040283284485,28.663326492259245,0.0,24.26546827384644,0.0,0.0,63.719775591797394,8.834301874106695,12.949233749055178,13.415758219954649,24.434199499244137,0.6786363851095998,-0.8697751322751313,0.0,6.058613945578231,0.0,0.0,0.0,0.0,22,0,4,0,0,0,2,2,4,4,0,8,0,0,0,0,4,5.5116000000000005,98.14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,4,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=CC=C1C(=O)OC3=C(C(=C(C(=C3Br)Br)Br)Br)OC2=O +52,12.360672241118671,12.360672241118671,0.028572530864197088,-3.763798658352228,0.8540044421349744,310.806,295.686,310.0542764,106,0,0.26296513621717,-0.3986915946644702,0.3986915946644702,0.26296513621717,1.1,1.8,2.45,35.495693498702956,10.128165455938824,2.1870172084252437,-2.1219991136863134,2.2665680472896117,-2.1426262223588095,7.924545463747618,0.6010056180817234,2.354554954095054,2.4311092890568258,757.7643748851781,14.91384908344359,11.144161228728198,12.71658675567438,9.292530882788025,5.9453067383217935,7.806434458925414,4.613733834692888,6.671758087679426,2.8710056571686042,4.718083621582664,1.8537339498058998,3.5204881321317267,-1.7199999999999998,22518.963580965094,14.684176925328423,5.342080085998389,3.05382366400831,123.17217655427172,5.733667477162185,4.895483475517775,0.0,0.0,10.023291153407584,0.0,4.722094864452088,8.417796984328938,0.0,0.0,29.29712551885273,43.67639416492469,5.687386274683562,10.710019588424888,8.417796984328938,32.999003593007224,0.0,0.0,0.0,18.742957874899023,10.455762341614273,52.547738707904976,0.0,0.0,10.455762341614273,11.374772549367124,0.0,11.600939890232516,8.417796984328938,10.023291153407584,13.847474399381248,11.126902983393991,41.293685886287435,5.022633313741326,0.0,0.0,72.19,10.023291153407584,8.417796984328938,0.0,9.918116789259102,11.374772549367124,11.126902983393991,12.13273413692322,12.13273413692322,25.980208536304467,4.722094864452088,17.3346073673947,27.251668556311415,5.937253786288177,-0.028572530864197088,0.1356154992861347,8.38546493315042,0.0,9.82655727723188,0.0,3.78358891472618,-3.763798658352228,0.14285714285714285,20,3,4,0,0,0,2,0,2,3,2,6,3,0,0,0,2,3.3398400000000006,82.58890000000002,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,CC1=CC(=C(C=C1)NS(=O)(=O)C2=C(C=CC(=C2)N)Cl)C +53,9.61472459876265,9.61472459876265,0.0,-0.3649081465546604,0.46348529817282763,420.9660000000001,395.7660000000001,420.13867472,150,0,0.4088321766698252,-1.0,1.0,0.4088321766698252,1.1785714285714286,1.8928571428571428,2.5,35.45300159458302,10.21646123597626,2.163448318173486,-2.239288988928696,2.299779345554055,-2.9960056662578256,7.209379168000772,-0.6274047243480706,2.9945606191656315,2.8033299276904197e-06,941.2787243483712,19.388540578131753,16.46354474732685,18.03597027427303,13.011570350697115,8.92862914978889,9.745125730716616,6.381364068067042,7.390462990596532,4.34870988646033,5.433697565267507,2.904273457806769,3.90251887961378,-2.2199999999999998,1454302.3755765506,22.073152905231186,9.817504193148542,4.979772530673736,175.06222314497057,27.15033324067121,16.95359882558373,0.0,0.0,0.0,5.131558479839333,0.0,4.567099647791355,0.0,0.0,0.0,66.69671281371504,24.843266154970323,30.075605953801524,26.817523157612086,38.05973754122655,0.0,0.0,17.276172233935984,19.95144078712955,25.099220083953163,42.46456947923127,0.0,5.749511833283905,26.610905493621857,16.506331029206457,5.749511833283905,11.336785877934737,31.40980413569169,7.04767198267719,0.0,13.847474399381248,52.693069730490066,0.0,10.216620634085363,0.0,61.3,0.0,5.106527394840706,0.0,18.51099954892828,6.544756405912575,39.01721990248829,0.0,25.370320618902895,54.07934110969981,22.052147181799896,4.736862953800049,8.423733850760486,1.5777023570498496,2.1299264880362254,19.241970676448393,2.958850178969609,0.8343551236332069,13.891367166504043,-0.3649081465546604,5.322993142483401,3.6506758293361123,0.35,28,1,6,0,0,0,2,1,3,6,1,8,7,0,0,0,3,1.3609,109.73880000000004,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,4,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,1,0,2,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,CCN(CC(C)O)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C.[Cl-] +54,12.346013229622432,12.346013229622432,0.01627302498923866,-0.01627302498923866,0.21971022027722156,380.52800000000025,348.2720000000001,380.23514488399996,150,0,0.18535473734573463,-0.49360108784251777,0.49360108784251777,0.18535473734573463,0.75,1.25,1.75,16.47922066380285,10.091383738729531,2.0251656774298294,-2.0595092092684,2.1599325459998213,-1.9825784663352628,6.063706539677896,0.1042890708142037,2.737181091513771,1.8163375485481617,714.4631052198396,20.02888696967908,17.15510181278023,17.15510181278023,13.723876650462413,10.407354279873312,10.407354279873312,6.902134079595414,6.902134079595414,4.479331304976856,4.479331304976856,2.7428925910114854,2.7428925910114854,-2.55,2090374.2508647006,21.74673993446278,12.768361067518828,7.99434431759957,168.9317543395902,9.473725907600098,11.49902366656781,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,57.73951513484239,60.87931725515256,5.563451491696996,13.213763929025836,14.268263091671919,11.85926505319882,0.0,0.0,0.0,52.372404136937305,13.213763929025836,65.73385963792076,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,0.0,18.997008875390776,0.0,0.0,68.29384430440312,54.60695665452676,0.0,6.076020106833881,0.0,35.53,0.0,4.794537184071822,0.0,5.783244946364939,5.563451491696996,43.11788233314266,25.683286491704038,6.076020106833881,54.60695665452676,13.847474399381248,9.473725907600098,11.391268005814412,0.0,12.346013229622432,0.0,1.6371959758959567,1.6645262515139037,15.166084353783184,10.30574464194622,5.8225008747572256,0.0,0.4,28,0,3,0,0,0,2,0,2,3,0,3,13,0,0,0,2,6.720700000000006,116.28850000000007,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,CCCCCOC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)OCCCCC +55,10.531611866969008,10.531611866969008,0.007824074074073817,-0.47949074074074094,0.31369444195607865,194.21499999999997,188.16699999999997,194.014998432,66,0,0.28369582240193947,-0.2582736519254341,0.28369582240193947,0.2582736519254341,1.6153846153846154,2.3076923076923075,2.8461538461538463,32.16645592167815,10.20428655833394,2.129456874632389,-1.9739442796350848,2.2834410344968066,-1.9029557300283984,8.034408312062345,-0.3873372499231776,2.0791881811716597,3.198637585361313,384.22068349796643,9.844934982691242,6.851222869960384,7.667719450888109,6.147065707741406,3.4586441293465175,4.275140710274243,2.4216379682626816,3.2481627049571156,1.4667378301083478,2.123159112442839,0.9055648680665255,1.3780260815892316,-1.5399999999999998,771.3788152146858,9.547260034904015,3.9164715687439444,2.1968935674216987,79.32995277762393,0.0,10.29673677213083,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,5.261891554738487,0.0,6.06636706846161,30.31544070924034,6.06636706846161,4.923311048817671,4.923311048817671,17.44927122407468,5.261891554738487,0.0,0.0,11.819220675208399,0.0,33.876870965847395,0.0,5.401253296613055,0.0,5.687386274683562,0.0,11.761884949391115,4.923311048817671,0.0,27.70120031980774,5.563451491696996,23.094584680902603,0.0,0.0,0.0,66.92999999999999,4.923311048817671,10.114318268765572,0.0,5.687386274683562,4.895483475517775,17.325336441088112,6.06636706846161,19.056471336613843,5.401253296613055,0.0,5.261891554738487,0.0,0.802824074074074,10.439250755857898,20.728138699924415,0.8060553665910812,0.0,4.785416666666666,0.0,1.7716477702191988,0.0,0.125,13,0,4,0,0,0,1,0,1,4,0,5,2,0,0,0,1,2.476400000000001,49.30340000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,CC1=CC(=C(C=C1)SC#N)[N+](=O)[O-] +56,4.517830215419501,4.517830215419501,1.1007898715041573,1.1007898715041573,0.6023152042916607,225.316,214.22799999999995,225.061220352,78,0,0.09072718506724599,-0.24149211633061682,0.24149211633061682,0.09072718506724599,0.9375,1.75,2.5625,32.133538232975575,10.060503640722091,2.021811956109463,-1.997351222082351,2.267503954661505,-1.7648317259304485,7.18029769332658,1.3464203481971713,2.688972574094758,2.1833529013167032,625.535314052272,10.957819157813608,8.974264039480829,9.790760620408555,7.8264998404949235,5.254179360199366,6.070675941127091,3.7814127942241593,5.0161858213824555,2.601622206375813,3.553454726859765,1.852798593114809,2.660272677247013,-1.6699999999999995,9379.136338442517,9.54847729525265,3.723289666572292,1.6125088488439272,98.39511522305084,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,11.336785877934737,36.39820241076966,30.183374320007832,0.0,15.224244330938129,0.0,21.5534065120201,0.0,4.9839785209472085,0.0,6.923737199690624,0.0,53.53856024454564,0.0,11.126902983393991,0.0,0.0,0.0,11.336785877934737,4.9839785209472085,0.0,6.923737199690624,5.007623696852765,48.53093654769288,0.0,21.343523617479352,0.0,12.89,0.0,0.0,0.0,0.0,0.0,10.524324414469028,15.826822899863092,11.336785877934737,12.990104268152233,47.44854800017848,0.0,1.2612788170823888,1.7449128138909882,4.517830215419501,1.1251959981523476,3.580839002267574,0.0,16.888140432098762,0.0,2.048469387755102,0.0,0.07142857142857142,16,0,1,0,0,0,2,1,3,2,0,2,1,0,0,0,3,4.271720000000003,69.79300000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,CC1=NC2=C(S1)C=CC(=C2)C3=CC=CC=C3 +57,3.319370247907856,3.319370247907856,1.072691434981298,1.072691434981298,0.632911423661385,303.42900000000003,280.245,303.18557515609,116,0,0.21257544350899146,-0.36166338453747676,0.36166338453747676,0.21257544350899146,0.9565217391304348,1.7391304347826086,2.5652173913043477,14.939670044353377,10.088445769268281,2.0944476265048264,-2.04273529290114,2.169052366415426,-2.3370394894655617,5.852026472531474,-0.6713804042788996,2.615427591674773,1.8629028928935663,791.3055602191641,15.907566626119443,13.57408743852474,13.57408743852474,11.381341395361316,8.275866176864215,8.275866176864215,5.678872731337493,5.678872731337493,3.9977736582876053,3.9977736582876053,2.739383885989764,2.739383885989764,-2.6099999999999994,277047.01393092534,15.292012937649021,7.591753448623775,3.7792446893057696,137.64969316264148,5.316788604006331,6.544756405912575,6.196843571613076,5.516700717616262,0.0,0.0,0.0,0.0,4.567099647791355,0.0,43.67639416492468,29.838572803915707,30.44089692435324,5.386224214464796,4.567099647791355,22.666331313598498,0.0,0.0,0.0,26.31013685145522,5.316788604006331,78.62392063774664,0.0,0.0,9.883888251797686,5.687386274683562,0.0,0.0,0.0,6.544756405912575,0.0,25.328831937239638,73.06046914604963,0.0,16.978945038914937,0.0,15.91,0.0,0.0,0.0,0.0,0.0,12.232142680596137,29.30801966963007,0.0,24.399056095205278,71.54505860916655,0.0,2.3480135109599396,0.0,0.0,4.608457969416213,3.6264696356299897,0.0,21.01930557439389,8.760470088638899,3.303949887627738,0.0,0.19047619047619047,23,1,2,0,0,0,2,1,3,1,1,2,6,0,0,0,3,5.010200000000005,98.14970000000004,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CCCC[N+]1=CC=C(C2=CC=CC=C21)C=CNC3=CC=CC=C3 +58,12.069311460695388,12.069311460695388,0.2571599934356972,-0.37709464495674694,0.5528526212768075,310.34899999999993,292.20500000000004,310.120509056,118,0,0.16974432665866876,-0.4938893353007665,0.4938893353007665,0.16974432665866876,0.782608695652174,1.3043478260869565,1.826086956521739,16.4760649123844,10.003711658078855,2.15916596707913,-2.0435845513266733,2.140074436177355,-2.1266188015898093,6.148982319984507,-0.11691978093027255,2.5609226928842252,1.915424192246004,687.0693690179661,16.656489770562878,12.95046592812173,12.95046592812173,11.096555450524585,7.45854286665106,7.45854286665106,5.061996696275093,5.061996696275093,3.29851195934458,3.29851195934458,2.152546070481526,2.152546070481526,-2.7499999999999996,154556.80636094877,16.617612456747406,8.033773200720495,4.883011881293623,134.64120365597546,4.736862953800049,11.532756779648844,11.566489892729878,0.0,0.0,0.0,14.383611552215466,0.0,0.0,0.0,30.33183534230805,31.18920547353706,11.126902983393991,19.448525210364938,19.120474506015512,17.34973483909482,0.0,0.0,0.0,19.765380445542643,6.606881964512918,65.72420659954848,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,23.956616803607734,4.794537184071822,0.0,40.48135779708028,54.59730361615449,0.0,0.0,0.0,60.440000000000005,0.0,14.383611552215466,0.0,30.191378084946834,23.483296781190813,0.0,0.0,54.59730361615449,6.923737199690624,0.0,4.736862953800049,5.30040476500735,0.0,35.92390662574697,0.0,0.9197494710666267,-0.26261706865200374,15.221539332559182,-0.528434637552603,2.425451511824479,0.0,0.21052631578947367,23,0,4,0,0,0,2,0,2,4,0,4,8,0,0,0,2,3.500200000000002,86.95500000000003,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC1=CC=C(C=C1)C(=O)CC(=O)CC(=O)C2=CC=CC=C2 +59,5.516327160493827,5.516327160493827,0.0,0.0,0.636319042113681,181.06600000000003,170.986,180.02210368,58,0,0.10501434133629725,-0.33397719906305046,0.33397719906305046,0.10501434133629725,1.7,2.4,2.8,35.49568820088393,10.613864601005577,1.9164822878172454,-1.9767114028459984,1.9404315485897539,-1.9869697994040456,6.173316262147632,0.7350584529527263,2.1825048705293453,8.099998731000209e-07,185.62842616806384,6.69023444431199,5.749554055225353,7.321979582171533,4.342535255101096,2.880433716256876,3.4149562000817246,1.856831985345158,2.234796458354385,1.2490588944391803,1.4180897453848835,0.731094860800977,0.9132002935686819,-0.21000000000000002,152.77534093705418,9.79,4.58163935989198,2.1955125161919766,71.62136883067402,4.567099647791355,5.824404497999927,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,24.007973051412492,0.0,6.923737199690624,24.818446994109067,0.0,0.0,24.007973051412492,0.0,9.551078168738563,0.0,13.4684936056032,5.880003444970339,18.21809164122608,0.0,0.0,0.0,0.0,0.0,24.007973051412492,15.431081613708901,6.544756405912575,6.923737199690624,5.824404497999927,12.393687143226153,0.0,0.0,0.0,17.82,0.0,0.0,0.0,12.407033161179976,5.880003444970339,12.369160903912501,0.0,6.196843571613076,17.687680419095056,4.9839785209472085,11.600939890232516,2.0208333333333335,5.516327160493827,4.039552469135803,0.0,0.0,1.6737500000000003,0.0,3.707932098765432,2.819382716049383,0.0,0.5,10,0,2,0,0,0,0,1,1,2,0,4,2,0,0,0,1,1.8521199999999998,44.93200000000002,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=NC=CN1CCCl.Cl +60,12.738938914330674,12.738938914330674,0.012826107741331416,-5.089524604663274,0.5007790161932054,477.8920000000002,458.7400000000001,477.073689428,168,0,0.4708833218308235,-0.3335379271221702,0.4708833218308235,0.3335379271221702,1.064516129032258,1.6451612903225807,2.161290322580645,35.495721925627095,10.112169824910385,2.409368525638031,-2.2368017412248857,2.2834742002977073,-2.3793723259963895,7.923311359125159,-0.1841191905353778,2.6587875131485244,2.421727074485763,1089.567113625564,23.56011345338556,16.696085200870073,18.268510727816256,14.219069803356485,8.700188677897984,10.561316398501605,6.7329880616397,8.738724503957009,4.284766058523499,5.935511301451377,2.672785783260251,3.813345545810481,-2.7899999999999996,2880785.6353463735,24.47919070851374,9.1452076213826,6.107840892470716,181.99631417851506,9.799819461700956,0.0,0.0,0.0,10.023291153407584,17.449839798190816,14.31116923259573,8.417796984328938,13.171245143024459,0.0,17.696185628620217,54.41996392392819,32.014872920634076,4.895483475517775,31.178116495497044,44.27254487375456,0.0,4.899909730850478,0.0,24.54027559856445,23.717348560656948,53.59147246262526,0.0,0.0,9.622004595302567,29.340554876463408,0.0,11.600939890232516,44.862890478724616,21.36258474339198,6.923737199690624,11.126902983393991,47.360052954749044,0.0,0.0,0.0,86.78999999999999,34.01788735751098,31.178116495497044,0.0,21.833707516581892,4.899909730850478,17.511033205224663,37.37950732498524,19.056471336613843,0.0,4.722094864452088,11.600939890232516,65.75556095053246,5.460431596361533,24.36674101858977,-0.9175582703775691,1.0695884833214184,-2.0935720254166217,9.91028145730355,-5.089524604663274,1.2405933645833327,-1.758097525790151,0.2631578947368421,31,1,7,0,0,0,2,0,2,4,1,12,6,0,0,0,2,4.111520000000003,110.61050000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,1,0,0,0,0,0,0,0,0,3,0,2,0,2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)N(C)C(=O)Cl)CN(C)C(=O)C(F)(F)F +61,12.285545957636465,12.285545957636465,0.1428169941320674,-0.1428169941320674,0.06924308017897678,649.0209999999996,580.4770000000002,648.5342274159999,264,0,0.31873431883121156,-0.3378682831484343,0.3378682831484343,0.31873431883121156,0.40425531914893614,0.6808510638297872,0.9787234042553191,16.163666566338062,10.043276883858411,2.0448610197400336,-2.097676324124579,2.167107808700798,-2.2902122258707194,5.8929867625098025,0.2507335533569796,3.0727573595792137,1.497377078284214,954.9148122703552,33.62705251903999,30.11296826410841,30.11296826410841,23.100886748174155,19.379409825301884,19.379409825301884,13.40349303833659,13.40349303833659,8.963631478425704,8.963631478425704,5.980405454004128,5.980405454004128,-3.0199999999999996,18364050633.401615,40.155879759612546,28.033590771956128,22.231329187447123,287.5943115775823,21.267154416025324,0.0,0.0,0.0,0.0,12.062229024676144,0.0,9.589074368143644,0.0,0.0,166.52937513174797,54.65483612601845,24.464285361192275,0.0,9.589074368143644,23.43700157404327,0.0,10.633577208012662,0.0,161.52637172667954,23.723090019837812,59.65783953108687,0.0,0.0,21.267154416025324,20.963846917510768,0.0,0.0,25.151741836501294,6.4208216229260096,0.0,166.23245308714752,48.53093654769288,0.0,0.0,0.0,82.26,0.0,9.589074368143644,0.0,12.062229024676144,13.08951281182515,30.63723741814515,139.54333544191422,0.0,48.53093654769288,35.11462881540657,0.0,0.0,0.0,24.57109191527293,11.844690618397966,3.928253284027119,0.0,15.717198518481405,29.47824311494173,5.960522548878852,0.0,0.6585365853658537,47,4,6,0,0,0,2,0,2,2,4,6,28,0,0,0,2,12.142399999999984,202.65479999999923,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,2,CCCCCCCCCCCCCNC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)NCCCCCCCCCCCCC +62,12.028866189057267,12.028866189057267,0.19293586997952095,-0.9900468311750783,0.09769248426006355,1091.2419999999997,1087.2099999999998,1081.1841588480004,174,0,0.5135466644627102,-0.4303485855013273,0.5135466644627102,0.4303485855013273,0.4375,0.65625,0.90625,79.9282921206607,10.329517070558236,2.230862548998464,-2.1402596789342563,2.4942072462408476,-2.184329847780227,9.16158140493585,0.05371486737554591,2.766709331131592,1.9134620422419355,946.4447677741389,24.32554445577405,14.643348035248543,30.503313426395586,14.877692973058696,7.600165796091213,15.530148491664736,5.199118225800609,13.129100921374127,3.233003514290757,15.274046666424121,1.8243324610782456,8.16859422503252,1.78,5866807.1366645405,30.006710505300553,13.360015144175554,7.174790699678328,265.4009669576761,18.947451815200196,13.213763929025836,11.49902366656781,0.0,0.0,12.310731259077517,0.0,9.589074368143644,0.0,0.0,0.0,159.2994389794935,8.945439031664828,35.78175612665931,28.536526183343838,171.61017023857102,0.0,0.0,0.0,0.0,13.213763929025836,44.72719515832414,0.0,11.49902366656781,9.473725907600098,9.589074368143644,11.49902366656781,159.2994389794935,25.52449518810335,9.473725907600098,0.0,0.0,44.72719515832414,0.0,0.0,0.0,71.06,12.310731259077517,9.589074368143644,0.0,24.712787595593646,44.72719515832414,0.0,0.0,0.0,0.0,159.2994389794935,18.947451815200196,26.24937065677105,33.6242126663751,24.05773237811453,0.0,0.0,0.3858717399590421,0.0,-1.9800936623501562,-0.5037604455362388,0.0,0.125,32,0,6,0,0,0,2,0,2,6,0,16,5,0,0,0,2,11.042599999999998,153.83599999999993,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,4,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,C(COC(=O)OC1=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC(=O)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br +63,12.22276029856387,12.22276029856387,0.12806489879902605,-0.2036904761904761,0.6289219196901497,278.311,264.19899999999996,278.105527688,104,0,0.25517519939321487,-0.5079421420031626,0.5079421420031626,0.25517519939321487,0.9523809523809523,1.7142857142857142,2.4761904761904763,16.254718311870864,10.06003148950134,2.0951255906166004,-2.1068118782969956,2.309400849936073,-2.1159671458750604,6.107569595066315,0.10222016252130155,2.5063604454579584,2.0320881852659975,813.637985586735,14.819626477379408,11.206314847049708,11.206314847049708,10.147867045540842,6.525807154335228,6.525807154335228,4.752386544440191,4.752386544440191,3.3180632664067757,3.3180632664067757,2.2524841547651357,2.2524841547651357,-3.0099999999999993,78529.28547708875,12.995480228858804,5.168849363550444,2.511251297756161,121.38061270455336,16.156983476009223,5.749511833283905,0.0,0.0,5.907179729351506,0.0,4.794537184071822,0.0,0.0,0.0,18.19910120538483,42.46456947923127,27.71067246999371,0.0,9.901064578912528,28.05440070764822,0.0,0.0,0.0,0.0,11.050456081168516,66.2271221763131,0.0,5.749511833283905,11.050456081168516,11.374772549367124,5.749511833283905,0.0,11.013707124192212,0.0,0.0,10.357988675768818,60.6636706846161,0.0,10.772448428929591,0.0,75.35000000000001,0.0,9.901064578912528,0.0,11.65669156263541,22.324448255528914,5.386224214464796,0.0,42.46456947923127,18.19910120538483,5.316788604006331,5.733667477162185,0.0,0.0,12.22276029856387,13.991358378240594,7.709141411972402,-0.07562557739145004,17.319032155281253,0.0,0.0,0.0,0.0,21,4,4,0,0,0,3,0,3,3,3,4,2,0,0,0,3,3.3799000000000015,84.42040000000003,0,0,0,1,0,0,0,1,0,0,1,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C(=O)NC2=C3C=C(C=CC3=C(C=C2)N)O +64,12.217886589821113,12.217886589821113,0.13957028194401944,-0.18541997354497353,0.6289219196901497,278.311,264.19899999999996,278.105527688,104,0,0.255175182775515,-0.507942144653311,0.507942144653311,0.255175182775515,0.9523809523809523,1.7142857142857142,2.4761904761904763,16.254712111698918,10.060128663792035,2.093780836271434,-2.1062907189745825,2.308471081922733,-2.115885960457511,6.107166223043875,0.1022215915689812,2.5090135611298323,2.0184011727916062,813.637985586735,14.819626477379408,11.206314847049708,11.206314847049708,10.147867045540842,6.525807154335228,6.525807154335228,4.752386544440191,4.752386544440191,3.3180632664067757,3.3180632664067757,2.251620573841649,2.251620573841649,-3.0099999999999993,78712.7734397651,12.995480228858804,5.168849363550444,2.511251297756161,121.38061270455336,16.156983476009223,5.749511833283905,0.0,0.0,5.907179729351506,0.0,4.794537184071822,0.0,0.0,0.0,18.19910120538483,42.46456947923127,27.71067246999371,0.0,9.901064578912528,28.05440070764822,0.0,0.0,0.0,0.0,11.050456081168516,66.2271221763131,0.0,5.749511833283905,11.050456081168516,11.374772549367124,5.749511833283905,0.0,11.013707124192212,0.0,0.0,10.357988675768818,60.6636706846161,0.0,10.772448428929591,0.0,75.35000000000001,0.0,9.901064578912528,0.0,11.65669156263541,22.324448255528914,5.386224214464796,0.0,42.46456947923127,18.19910120538483,5.316788604006331,5.733667477162185,0.0,0.0,12.217886589821113,13.93243561933497,7.711092260212932,-0.04584969160095409,17.351101888898608,0.0,0.0,0.0,0.0,21,4,4,0,0,0,3,0,3,3,3,4,2,0,0,0,3,3.3799000000000015,84.42040000000003,0,0,0,1,0,0,0,1,0,0,1,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C(=O)NC2=C3C=CC(=CC3=C(C=C2)N)O +65,11.188619418650536,11.188619418650536,0.044026525606160716,-0.044026525606160716,0.5834046631323366,238.28699999999995,220.14299999999997,238.131742436,94,0,0.223591406703785,-0.4890266485524714,0.4890266485524714,0.223591406703785,1.411764705882353,2.176470588235294,2.764705882352941,16.5180548750391,10.227186242142155,2.036481558700115,-2.1011958234129304,2.2457791448004523,-2.100804529752401,5.907181768685159,-0.11542049444933196,2.317469917232234,2.620123231011877,380.01353248332697,12.673362107437434,10.155466291709736,10.155466291709736,8.168233757796585,5.481216028204572,5.481216028204572,3.495595991424195,3.495595991424195,2.1596813394484307,2.1596813394484307,1.2419933117683026,1.2419933117683026,-1.75,6055.548893727828,13.315573770491802,6.751264968797436,4.319435677313471,100.8994212455549,20.524181988768614,12.356393797796823,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,6.923737199690624,18.19910120538483,19.218005438887104,12.29426823919648,14.268263091671919,17.28195227871863,0.0,0.0,0.0,13.344558822616634,31.374017551471887,18.19910120538483,0.0,5.749511833283905,15.787319034968565,11.374772549367124,5.749511833283905,0.0,26.230741199654876,9.53140013787187,0.0,13.344558822616634,18.19910120538483,0.0,0.0,0.0,73.58,0.0,4.794537184071822,0.0,5.907179729351506,36.75886993460287,0.0,0.0,32.232635946352985,0.0,5.316788604006331,15.207393384762284,10.272296395984167,0.0,11.188619418650536,2.7277152620307383,6.973516340178048,0.5499988901156836,5.164701436130008,0.43650300937638575,2.7460783310237677,1.6072375831773378,0.4166666666666667,17,3,5,0,0,0,1,0,1,4,2,5,6,0,0,0,1,1.6424999999999996,67.14610000000003,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CCC(=O)NC1=CC(=C(C=C1)OCCOC)N +66,11.105837112622828,11.105837112622828,0.013518518518518707,-4.938101340073066,0.3581186716532603,288.133,274.02099999999996,288.02762404799995,100,0,0.35448601825443626,-0.3426949707990838,0.35448601825443626,0.3426949707990838,0.9411764705882353,1.3529411764705883,1.6470588235294117,31.24375895132416,10.349865416288328,2.4767503993254514,-2.371730445066843,2.6062542320440762,-2.490855943896757,7.702485642767117,-0.11919931708956626,2.141122040731074,2.8460477145136838,346.5602089463721,13.267584713501615,8.785581298516696,10.574435680516528,7.659031836028822,4.698557255121623,8.061649557450487,3.701939743293482,7.443945982549915,2.4262031743109445,6.087800598612479,1.6951394678991505,4.575511395105571,-0.2700000000000001,3151.7316439561405,14.789772863120147,5.155308319269329,3.856293300929095,97.34213572821363,24.47355614186038,0.0,0.0,11.934112944347905,0.0,15.19152465357577,18.824543484784957,0.0,0.0,0.0,0.0,0.0,26.1790256236503,0.0,33.49828016494438,21.60161995969189,0.0,9.799819461700956,0.0,5.524017638231785,26.1790256236503,0.0,0.0,0.0,0.0,0.0,0.0,15.19152465357577,67.48660444070904,13.92463375393448,0.0,0.0,0.0,0.0,0.0,0.0,138.61,20.715542291807555,13.92463375393448,0.0,26.1790256236503,6.410095306116121,4.899909730850478,4.899909730850478,0.0,0.0,0.0,19.5736464110099,22.211674225245652,0.0,48.75767187893676,0.0,-2.121479591836735,0.0,0.0,0.58463246409675,0.38814814814814813,-9.876202680146132,0.8333333333333334,17,4,9,0,1,1,0,0,0,4,4,11,4,0,1,1,1,-1.6006,57.086200000000034,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CN(CCN1C=O)C(P(=O)(O)O)P(=O)(O)O +67,11.309203024831332,11.309203024831332,0.4748148148148146,-5.237172724027885,0.2087925457620984,434.108,415.9640000000001,433.9810205359999,144,0,0.35448537314284617,-0.3228680409384722,0.35448537314284617,0.3228680409384722,0.5,0.6666666666666666,0.7916666666666666,31.24675476947081,10.349503879141194,2.5165720176472037,-2.4122089403331652,2.627891847919448,-2.523492631004717,7.707529805840228,0.11442979022952365,2.2322423378038705,3.002552171347833,535.9335262747786,19.137828201504693,11.87711116198031,15.45481992597997,10.454360366901371,6.1444011458905425,12.870585750548269,5.12112344606898,12.605135924581843,3.2054106400939197,10.528605488696991,2.4420708072199604,8.202814661632797,0.5199999999999998,41716.14480887873,22.560783034257742,7.264993271088874,5.768546641545033,135.28342946964966,39.1472928220198,0.0,0.0,11.04803527646357,0.0,30.38304930715154,28.060012601426273,0.0,0.0,0.0,0.0,0.0,26.1790256236503,0.0,57.40748596174511,30.38304930715154,0.0,9.799819461700956,0.0,11.04803527646357,26.1790256236503,0.0,0.0,0.0,0.0,0.0,0.0,30.38304930715154,86.17417318383463,18.260193139725317,0.0,0.0,0.0,0.0,0.0,0.0,236.59999999999997,67.61011020726541,18.260193139725317,0.0,0.0,0.0,9.799819461700956,0.0,0.0,0.0,0.0,39.1472928220198,45.23681209932532,0.0,74.3690726743372,0.0,-4.869045729402872,0.0,0.0,0.0,-1.8992592592592583,-20.948690896111536,1.0,24,8,14,0,1,1,0,0,0,6,8,18,6,0,1,1,1,-2.1180000000000003,78.89839999999998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CN(CCN1C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O +68,10.937777620307383,10.937777620307383,0.0719472789115645,-0.46317979969765677,0.606863156065464,252.26999999999992,236.14199999999997,252.111006992,98,0,0.3142700382023598,-0.49431256393839845,0.49431256393839845,0.3142700382023598,1.1666666666666667,1.7777777777777777,2.2777777777777777,16.631141711180526,10.191505931913865,2.2342422770841197,-2.206270825592118,2.3995461113999546,-2.182083335875582,5.679752347704603,-0.3853799359606228,2.901585192122813,2.4782057045383223,455.63578688530436,13.120955864630139,10.510548015980811,10.510548015980811,8.668233757796585,5.824262908974586,5.824262908974586,4.147170512911259,4.147170512911259,3.123803196832735,3.123803196832735,2.2133146907369494,2.2133146907369494,-1.98,17551.688827150898,12.476226931473445,5.117053454621843,2.1797959645623424,105.2551245040643,14.373635638450576,5.749511833283905,5.749511833283905,0.0,0.0,5.687386274683562,10.114318268765572,0.0,0.0,0.0,0.0,12.841643245852019,19.15587988028676,30.896659474517907,14.397036956417768,11.374772549367124,0.0,0.0,0.0,12.841643245852019,32.2090176252307,22.247052405688795,0.0,11.49902366656781,14.373635638450576,11.374772549367124,11.49902366656781,0.0,32.23241894319789,0.0,10.114318268765572,12.841643245852019,12.13273413692322,0.0,0.0,0.0,64.84,4.923311048817671,10.114318268765572,0.0,11.436898107967467,5.749511833283905,31.618542332360732,20.285962151016676,6.06636706846161,0.0,4.899909730850478,9.473725907600098,10.328875661375662,0.0,12.632414336104812,10.937777620307383,0.7868027210884357,0.7843518518518522,3.1059259259259258,2.2548755983875033,1.8835818216175357,2.9520611300075585,0.5,18,0,6,0,1,1,1,0,1,5,0,6,4,0,1,1,2,2.2122,67.64740000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC(=C(C=C1N2CCCC2)OC)[N+](=O)[O-] +69,10.644760015117157,10.644760015117157,0.26629629629629625,-1.476388888888889,0.40311663554409066,302.23499999999996,288.123,302.063782028,116,0,0.3360935833305788,-0.4776389647252532,0.4776389647252532,0.3360935833305788,0.8571428571428571,1.3333333333333333,1.619047619047619,16.376368261615447,10.040823156319822,2.174192118297423,-2.017057769098434,2.1219613847008234,-2.153670446313251,6.032040632786004,0.04502120220229718,2.454959081356072,5.666666376238905e-07,519.4594282815489,16.576985790260117,10.631641083522938,10.631641083522938,9.738488522816988,5.47837770336688,5.47837770336688,3.69479254224233,3.69479254224233,2.148833790674793,2.148833790674793,1.0984527281668768,1.0984527281668768,-2.49,23390.850127160655,18.509999999999998,8.63525236552823,5.993634923641121,117.87685577271324,30.63916436904423,6.103966387748303,0.0,0.0,0.0,17.90791586385555,0.0,14.383611552215466,0.0,0.0,0.0,18.19910120538483,0.0,29.904118404116826,45.022775921259694,17.90791586385555,0.0,0.0,0.0,6.103966387748303,13.213763929025836,34.88945568047582,0.0,0.0,0.0,0.0,0.0,0.0,67.8648105496739,0.0,0.0,31.07396602730645,18.19910120538483,0.0,0.0,0.0,172.58999999999997,35.13878523499784,14.383611552215466,0.0,18.777215420722833,0.0,18.19910120538483,0.0,0.0,0.0,0.0,30.63916436904423,0.0,0.0,31.757901549508695,49.89415627362057,-1.2432407407407402,-4.199743008314436,2.807129629629629,-0.9537037037037039,-0.7291666666666665,0.0,0.25,21,6,9,0,0,0,1,0,1,6,6,9,5,0,0,0,1,-0.8868999999999996,67.4983,0,3,3,0,3,0,0,0,3,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O.C(C(CO)O)O +70,12.687069507606124,12.687069507606124,0.015718065003778703,-5.086205002834467,0.6878651942349177,333.265,323.1849999999999,333.06127784,122,0,0.4712444326820064,-0.30689739514901354,0.4712444326820064,0.30689739514901354,0.875,1.4166666666666667,2.0,19.41337683226571,9.828304724578395,2.4302469985059574,-2.250050305160904,2.3415988167942956,-2.394427174277923,6.302544683460506,-0.16958461231652713,2.56551399925874,2.194211846527705,886.8897725953387,17.64589989101247,12.34730377024661,12.34730377024661,11.231069373208769,6.89511354125547,6.89511354125547,5.265459668976637,5.265459668976637,3.8389585390298695,3.8389585390298695,2.7059194734510954,2.7059194734510954,-2.959999999999999,217822.40059306406,15.917549913194444,5.2952887777617095,2.2880495994035215,134.0483829231282,4.899909730850478,0.0,11.566489892729878,0.0,0.0,12.08347824679498,14.383611552215466,0.0,13.171245143024459,0.0,36.39820241076966,6.06636706846161,23.738026457768175,11.250837766380558,27.554856695239927,23.161055896764946,0.0,0.0,0.0,6.176298517443475,11.947581713527669,64.71837544601925,0.0,0.0,4.899909730850478,18.858631417708022,0.0,0.0,30.697640122202046,4.794537184071822,0.0,31.842880334931625,42.46456947923127,0.0,0.0,0.0,54.45,23.64996813952486,27.554856695239927,0.0,27.941192241471544,4.899909730850478,7.04767198267719,30.33183534230805,12.13273413692322,0.0,0.0,0.0,38.06120852281837,0.0,37.03130602009322,0.0,-0.1580914981733419,-3.16431505626942,9.979089739233363,-5.086205002834467,0.0,0.9203406084656085,0.11764705882352941,24,0,4,1,0,1,2,0,2,3,0,7,1,0,0,0,3,2.9871000000000016,79.21400000000003,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,1,0,1,0,0,0,0,2,0,2,0,0,0,0,0,0,0,3,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O)C(=O)C(F)(F)F +71,5.597340318616669,5.597340318616669,0.8259991795306482,0.8259991795306482,0.3105908481731682,214.77999999999994,191.59599999999998,214.148828416,82,0,0.02229557434674497,-0.12671696964452742,0.12671696964452742,0.02229557434674497,0.7857142857142857,1.3571428571428572,1.9285714285714286,35.4956628758328,10.08729254129381,1.8972024335390825,-1.981798985055347,2.0797421504944134,-1.8064339334792674,6.173412859899053,0.5947009559329173,2.209692218593626,2.9172827160802024,152.3538355773381,10.485281374238573,9.449032284874704,10.20496123089316,6.914213562373096,5.93147480428552,6.465997288110368,3.620962751844076,3.998927224853303,2.237184011549486,2.50444525346191,1.4051512900321272,1.594133526536741,-0.15000000000000002,1347.9122533421119,13.85,12.85,11.85,94.4210480193298,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.441808527943806,39.02784531432067,12.841643245852019,18.721646690822357,0.0,0.0,11.600939890232516,0.0,0.0,0.0,64.71113180602472,5.880003444970339,0.0,0.0,11.840868637711289,0.0,0.0,0.0,11.600939890232516,5.880003444970339,0.0,11.840868637711289,64.71113180602472,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.721646690822357,44.94575136048208,0.0,0.0,18.764605837401913,11.600939890232516,0.0,5.597340318616669,0.0,0.0,0.0,7.1072125318749535,0.0,11.30549344769518,2.1010648129243075,0.0,0.8461538461538461,14,0,0,0,0,0,0,0,0,0,0,1,8,0,0,0,0,4.759400000000005,65.72300000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,CCC#CCCCCCCCCCCl +72,5.590203546858685,5.590203546858685,0.8162929633282199,0.8162929633282199,0.3105908481731682,214.77999999999994,191.59599999999998,214.148828416,82,0,0.022295574363667078,-0.1267169696444953,0.1267169696444953,0.022295574363667078,0.7857142857142857,1.3571428571428572,2.0,35.4956628758326,10.118657378525121,1.8760057269172181,-1.9534661442573464,2.0493032275630174,-1.7906945940848036,6.173413126786074,0.6423568784517669,2.209692218593626,2.9943431132836187,152.3538355773381,10.485281374238573,9.449032284874704,10.20496123089316,6.914213562373096,5.93147480428552,6.465997288110368,3.6638559706575284,4.041820443666756,2.215737402142759,2.4829986440551837,1.2801512900321275,1.4691335265367411,-0.15000000000000002,1347.9122533421119,13.85,12.85,11.85,94.4210480193298,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.441808527943806,32.60702369139466,19.26246486877803,18.721646690822357,0.0,0.0,11.600939890232516,0.0,0.0,0.0,64.71113180602472,5.880003444970339,0.0,0.0,11.840868637711289,0.0,0.0,0.0,11.600939890232516,5.880003444970339,0.0,11.840868637711289,64.71113180602472,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.721646690822357,44.94575136048208,0.0,0.0,18.764605837401913,11.600939890232516,0.0,5.590203546858685,0.0,0.0,0.0,7.268592486017955,0.0,11.045416931976831,2.206898146257641,0.0,0.8461538461538461,14,0,0,0,0,0,0,0,0,0,0,1,8,0,0,0,0,4.759400000000005,65.72300000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,CCCCC#CCCCCCCCCl +73,5.171438440767568,5.171438440767568,0.012701269310008145,-0.012701269310008145,0.258799233315206,282.46799999999996,248.19599999999994,282.255880328,118,0,0.1563150221208533,-0.35592682731427794,0.35592682731427794,0.1563150221208533,0.7,1.2,1.75,16.66721080317037,10.069965330557539,2.027732590026692,-2.119249556482373,2.1127779795651818,-2.11666939213653,4.977558177916968,-0.1066925755524405,2.477248206160542,3.1424423698779678,235.538114708632,14.891058768174391,13.879128224355926,13.879128224355926,9.846065214951233,8.360362954555715,8.360362954555715,5.371618548923578,5.371618548923578,3.5477166098772024,3.5477166098772024,2.1821451015976203,2.1821451015976203,-0.52,25604.83745887536,19.48,16.534112554112557,13.901187758850096,126.16958282344493,9.473725907600098,0.0,6.290026729335213,0.0,0.0,0.0,0.0,0.0,0.0,11.840868637711289,45.448666937246685,25.683286491704038,27.061238328407086,0.0,9.473725907600098,0.0,0.0,0.0,0.0,90.26362340413797,14.219595082555067,0.0,0.0,11.840868637711289,0.0,0.0,0.0,0.0,20.50962181189028,9.473725907600098,11.840868637711289,83.97359667480276,0.0,0.0,0.0,0.0,18.46,0.0,0.0,0.0,6.290026729335213,0.0,19.26246486877803,57.787394606334104,14.219595082555067,0.0,18.764605837401913,9.473725907600098,10.342876881535137,0.0,0.0,0.0,0.0,6.5319507535483226,0.0,14.828534413540662,2.214665907774012,3.4153053769352004,0.8888888888888888,20,0,2,0,0,0,0,0,0,2,0,2,13,0,0,0,0,5.309800000000005,86.66000000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,CCCCC#CCCCCCCCCCC(OC)OC +74,8.421762156844679,8.421762156844679,0.1798094582185492,0.1798094582185492,0.3860594457500269,188.69799999999998,171.56199999999998,188.096792844,70,0,0.05400659925614125,-0.3953860869610389,0.3953860869610389,0.05400659925614125,0.9166666666666666,1.5833333333333333,2.25,35.495662784757926,10.148182695910442,1.8575219918723436,-1.9301643863057416,2.0225142289754565,-1.7893907214237417,6.17341112989753,0.30472988741594864,2.098390961316241,2.9582973392188796,134.5093431558014,9.071067811865477,7.482032318001567,8.23796126402002,5.914213562373096,4.54059578911581,5.075118272940658,2.680355987220961,3.058320460230188,1.547210715127838,1.8144719570402625,0.8941112512280301,1.083093487732644,-0.19000000000000003,488.92509398668415,11.81,10.81,9.81,80.12045542833599,5.106527394840706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.441808527943802,12.841643245852019,12.841643245852019,18.721646690822357,6.606881964512918,5.106527394840706,11.600939890232516,0.0,0.0,0.0,38.524929737556064,12.486885409483257,0.0,0.0,11.840868637711289,0.0,0.0,0.0,11.600939890232516,17.59341280432396,0.0,11.840868637711289,38.524929737556064,0.0,0.0,0.0,0.0,20.23,0.0,0.0,0.0,6.606881964512918,6.4208216229260096,25.142468313748367,12.841643245852019,0.0,0.0,11.840868637711289,16.70746728507322,0.0,5.527107210197789,0.0,8.421762156844679,0.0,6.694126431100788,0.0,6.288305854749307,0.1798094582185492,0.0,0.8,12,1,1,0,0,0,0,0,0,1,1,2,6,0,0,0,0,2.561500000000001,53.283800000000035,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,C(CCCCl)CCC#CCCO +75,5.627347258701396,5.627347258701396,0.8358677685950414,0.8358677685950414,0.22132081661448902,244.8499999999999,215.61799999999997,244.195778608,96,0,0.022295574346744954,-0.12671696964452742,0.12671696964452742,0.022295574346744954,0.6875,1.1875,1.75,35.49566297791951,10.0809778044782,1.899953438237432,-1.9900339691420157,2.090591422022307,-1.8064961643900095,6.173414420264602,0.5925554831867454,2.306121219004528,2.950739490760846,140.37037766838375,11.899494936611669,11.017946385627052,11.773875331645508,7.914213562373096,7.124197937360032,7.6587204211848805,4.56616415123146,4.944128624240687,2.895432302013349,3.1626935439257733,1.7982408280558602,1.9872230645604738,0.02999999999999997,3682.875586750231,16.030000000000005,15.030000000000005,14.030000000000006,107.46210382407949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,64.02152877384046,25.683286491704038,5.880003444970339,0.0,0.0,11.600939890232516,0.0,0.0,0.0,77.55277505187675,5.880003444970339,12.152040213667762,0.0,0.0,0.0,0.0,0.0,11.600939890232516,5.880003444970339,0.0,0.0,77.55277505187675,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.880003444970339,70.62903785218613,0.0,0.0,19.075777413358384,11.600939890232516,0.0,5.627347258701396,0.0,0.0,0.0,0.8358677685950414,0.0,19.399811358758846,2.248084725055827,0.0,0.8666666666666667,16,0,0,0,0,0,0,0,0,0,0,1,12,0,0,0,0,6.092400000000006,76.32100000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,CCCCC=CCCCCCCCCCCl +76,5.608723604494575,5.608723604494575,0.8138739329823247,0.8138739329823247,0.3249049479218815,238.8019999999999,215.61799999999997,238.148828416,90,0,0.02229557434674497,-0.12671696964452742,0.12671696964452742,0.02229557434674497,0.75,1.3125,1.9375,35.495662975367836,10.087799163311075,1.8975132739275233,-1.9808655539796378,2.0793204115866373,-1.8062570974636125,6.173418137010302,0.5947608512668576,2.306121219004528,3.1102594598330393,246.0791916881172,11.899494936611669,10.449032284874704,11.20496123089316,7.914213562373096,6.43147480428552,6.965997288110368,3.870962751844076,4.248927224853303,2.3514607068461224,2.618721948758547,1.4310396376804457,1.6200218741850594,-0.5900000000000001,3682.875586750231,15.409999999999998,14.409999999999998,13.41,106.1501576399823,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,50.86871395203197,24.682511883563308,18.721646690822357,0.0,0.0,11.600939890232516,0.0,0.0,0.0,64.71113180602472,5.880003444970339,0.0,0.0,23.681737275422577,0.0,0.0,0.0,11.600939890232516,5.880003444970339,0.0,23.681737275422577,64.71113180602472,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.721646690822357,44.94575136048208,0.0,6.923737199690624,23.681737275422577,11.600939890232516,0.0,5.608723604494575,0.0,0.0,0.0,12.564871232108995,0.0,10.896931549451715,2.040584725055827,0.0,0.7333333333333333,16,0,0,0,0,0,0,0,0,0,0,1,8,0,0,0,0,4.762800000000004,73.49900000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,CCC#CC#CCCCCCCCCCCl +77,5.598918549063271,5.598918549063271,0.7968140589569161,0.7968140589569161,0.2680981958915299,242.83399999999995,215.61799999999997,242.18012854399998,94,0,0.02229613568792206,-0.12671696500394006,0.12671696500394006,0.02229613568792206,0.6875,1.1875,1.75,35.49566297732538,10.099622319973594,1.8780224934642475,-1.9608376609864606,2.059765552188618,-1.7844034907454018,6.173418627301456,0.6134636435741122,2.306121219004528,3.0341353389686883,175.60931031608973,11.899494936611669,10.8632458472478,11.619174793266255,7.914213562373096,6.93147480428552,7.465997288110368,4.370962751844076,4.748927224853304,2.715737402142759,2.9829986440551837,1.6551512900321275,1.8441335265367411,-0.15000000000000002,3682.875586750231,15.850000000000001,14.85,13.85,107.15093224812301,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.441808527943806,45.448666937246685,19.26246486877803,18.721646690822357,0.0,0.0,11.600939890232516,0.0,0.0,0.0,77.55277505187675,5.880003444970339,0.0,0.0,11.840868637711289,0.0,0.0,0.0,11.600939890232516,5.880003444970339,0.0,11.840868637711289,77.55277505187675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.142468313748367,51.36657298340809,0.0,0.0,18.764605837401913,11.600939890232516,0.0,5.598918549063271,0.0,0.0,0.0,7.320309193121694,0.0,13.93225543399378,2.25962793493237,0.0,0.8666666666666667,16,0,0,0,0,0,0,0,0,0,0,1,10,0,0,0,0,5.539600000000005,74.95700000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,CCCCCCCCC#CCCCCCCl +78,5.612606033316231,5.612606033316231,0.8170293209876545,0.8170293209876545,0.2680981958915299,242.83399999999992,215.61799999999997,242.18012854399998,94,0,0.022295574363667078,-0.1267169696444953,0.1267169696444953,0.022295574363667078,0.6875,1.1875,1.75,35.49566297732568,10.112582886385928,1.8810580863547532,-1.9566425790117432,2.0543860230359208,-1.7931450007275993,6.173415445846792,0.6420451745102388,2.306121219004528,3.0341353389686883,175.60931031608976,11.899494936611669,10.8632458472478,11.619174793266255,7.914213562373096,6.93147480428552,7.465997288110368,4.370962751844076,4.748927224853304,2.715737402142759,2.9829986440551837,1.6551512900321272,1.844133526536741,-0.15000000000000002,3682.875586750231,15.850000000000001,14.85,13.85,107.15093224812301,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.441808527943806,45.448666937246685,19.26246486877803,18.721646690822357,0.0,0.0,11.600939890232516,0.0,0.0,0.0,77.55277505187675,5.880003444970339,0.0,0.0,11.840868637711289,0.0,0.0,0.0,11.600939890232516,5.880003444970339,0.0,11.840868637711289,77.55277505187675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.721646690822357,57.787394606334104,0.0,0.0,18.764605837401913,11.600939890232516,0.0,5.612606033316231,0.0,0.0,0.0,7.369420255242014,0.0,13.883144371873454,2.2459404506794094,0.0,0.8666666666666667,16,0,0,0,0,0,0,0,0,0,0,1,10,0,0,0,0,5.539600000000005,74.95700000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,CCCCCCC#CCCCCCCCCl +79,5.223093348450491,5.223093348450491,0.43661245748299304,-0.43661245748299304,0.37125030456230035,184.27899999999997,164.11899999999997,184.14632988,76,0,0.16428286327405392,-0.3534840061561984,0.3534840061561984,0.16428286327405392,1.1538461538461537,1.7692307692307692,2.230769230769231,16.687110017302476,10.11386569632461,2.2047997424007297,-2.2526840825014824,2.172940981079663,-2.2871347076288244,4.970904985499656,-0.197028476586729,2.171637913851236,3.6124333053385995,172.26463778104144,10.156854249492381,9.144923705673916,9.144923705673916,6.181980515339465,4.742511824357958,4.742511824357958,3.1027186112289677,3.1027186112289677,2.0980443228471852,2.0980443228471852,0.9987367841042635,0.9987367841042635,-0.52,660.1779258107757,12.480000000000002,6.938804779473273,5.677782845670914,81.61498802266867,9.473725907600098,0.0,5.7871111525705965,0.0,0.0,0.0,0.0,0.0,0.0,11.840868637711289,6.923737199690624,13.344558822616634,33.4820599513331,0.0,9.473725907600098,0.0,0.0,0.0,0.0,45.31787204365588,14.219595082555067,0.0,0.0,11.840868637711289,0.0,0.0,0.0,0.0,20.006706235125662,9.473725907600098,11.840868637711289,39.53076089108528,0.0,0.0,0.0,0.0,18.46,5.7871111525705965,0.0,0.0,0.0,0.0,25.683286491704038,0.0,14.219595082555067,6.923737199690624,18.764605837401913,9.473725907600098,10.446186696900982,0.0,0.0,0.0,0.0,5.697002905328798,0.0,3.7693925579491054,4.00166087962963,3.335756960191484,0.8181818181818182,13,0,2,0,0,0,0,0,0,2,0,2,5,0,0,0,0,2.5791000000000004,54.341000000000044,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CCC#CCCCC(C)(OC)OC +80,12.523668439228054,12.523668439228054,0.22140652557319207,-0.4335799844629211,0.6893080650527073,406.48200000000014,380.27400000000017,406.18925731199994,156,0,0.33540610493085793,-0.46559561928381904,0.46559561928381904,0.33540610493085793,0.6666666666666666,1.0,1.3,16.52715339565351,9.918801905904616,2.293877222113706,-2.2543148487800972,2.3292153327533827,-2.239211390736169,5.960448135792707,-0.13736692645811327,2.7601418774577993,1.9623477457237843,919.0063783932728,21.672997628507925,17.666008877745554,17.666008877745554,14.405417200814469,9.689941134320383,9.689941134320383,7.2329810081296415,7.2329810081296415,4.992835785649449,4.992835785649449,3.2789944091886745,3.2789944091886745,-3.539999999999999,5077601.160041407,21.175654721721106,9.305067927435578,4.8916558599409985,176.13262450673997,20.10730311561276,0.0,0.0,0.0,0.0,11.938610575903699,0.0,9.589074368143644,0.0,0.0,35.392371257240434,38.112942673227685,35.61049442133081,25.3658041426936,19.06280027574374,23.313383125270825,0.0,0.0,0.0,26.689117645233267,24.853172290567727,82.19812721733709,0.0,0.0,10.633577208012662,11.374772549367124,0.0,0.0,26.158205658458765,19.06280027574374,13.847474399381248,23.96854622924601,71.07122423394308,0.0,0.0,0.0,76.66000000000001,11.938610575903699,9.589074368143644,0.0,12.841643245852019,22.540287686250203,22.501675532761116,14.219595082555067,0.0,62.37841094707413,10.633577208012662,9.473725907600098,10.019461388345768,0.0,25.047336878456107,6.566590552505055,6.116956327438693,-0.8671599689258418,15.626191280625042,0.4428130511463846,4.009232695348316,2.705244461727146,0.25,30,2,6,1,0,1,2,0,2,6,2,6,6,0,0,0,3,4.4754400000000025,116.92140000000002,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,2,2,0,0,0,2,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC=C(C=C1)NC2=C(CC(=C(C2)C(=O)OC)NC3=CC=C(C=C3)C)C(=O)OC +81,13.712257721168257,13.712257721168257,0.15249418877845966,-0.15249418877845988,0.2603643187507609,474.60400000000016,444.3640000000003,474.2307282,180,0,0.1961881468914216,-0.3549024350699606,0.3549024350699606,0.1961881468914216,0.5,0.8611111111111112,1.1944444444444444,16.144401578539682,9.81944270545425,2.3320554582815354,-2.2309681576094706,2.37036365171259,-2.2291812091510272,6.315435758855414,0.09800356916738096,2.8754543432928377,1.4927509756737525,1335.988257951746,25.396612267639515,21.05410088796174,21.05410088796174,17.3294075958929,12.425767918216417,12.425767918216417,9.917933687584329,9.917933687584329,6.785005270930576,6.785005270930576,4.66369833435266,4.66369833435266,-4.179999999999999,148217203.42671326,23.556690774425512,9.461511591344369,4.308519192709606,211.9391600666363,10.633577208012662,0.0,11.566489892729878,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,76.22588534645537,59.360917486486436,22.501675532761116,22.501675532761116,9.589074368143644,34.31603499146413,0.0,0.0,0.0,39.53076089108528,10.633577208012662,118.30984790864456,0.0,0.0,10.633577208012662,22.74954509873425,0.0,0.0,11.566489892729878,0.0,0.0,82.50054420941089,84.92913895846256,0.0,0.0,0.0,58.2,0.0,9.589074368143644,0.0,11.566489892729878,45.46439060847789,11.374772549367124,11.126902983393991,12.13273413692322,48.53093654769288,62.59399428062159,0.0,0.0,0.0,27.42451544233651,6.720127088440373,7.180217042620713,0.5749817072245508,27.14959576845323,0.0,8.617229617591292,0.0,0.1875,36,2,4,1,0,1,4,0,4,4,2,4,6,0,0,0,5,8.196000000000005,147.37639999999982,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)C1=CC=C(C=C1)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=CC=C(C=C5)C(C)C +82,10.644760015117157,10.644760015117157,0.125,-1.476388888888889,0.5027162902436841,272.20899999999995,260.11299999999994,272.053217344,104,0,0.3360935833305788,-0.4776389647252532,0.4776389647252532,0.3360935833305788,0.7894736842105263,1.263157894736842,1.5789473684210527,16.375433086967057,10.040823160363965,2.1740153310747234,-2.0170577652915718,2.121870780714617,-2.096482299414004,6.032028175353668,0.06489568846365266,2.3749448417404673,7.109999419223802e-07,477.5835713629845,14.999635521070493,9.607077218833354,9.607077218833354,8.844641672699636,4.903682232691993,4.903682232691993,3.1230342598072522,3.1230342598072522,1.8273355847420865,1.8273355847420865,1.0407177012479143,1.0407177012479143,-2.45,9428.531021709656,16.55,7.795298097927435,5.1478651376436275,106.71767990612062,25.532636974203527,0.0,0.0,0.0,0.0,17.90791586385555,0.0,14.383611552215466,0.0,0.0,0.0,18.19910120538483,0.0,29.904118404116826,39.91624852641899,17.90791586385555,0.0,0.0,0.0,0.0,13.213763929025836,34.88945568047582,0.0,0.0,0.0,0.0,0.0,0.0,56.6543167670849,0.0,0.0,31.07396602730645,18.19910120538483,0.0,0.0,0.0,152.35999999999999,29.03481884724954,14.383611552215466,0.0,18.777215420722833,0.0,18.19910120538483,0.0,0.0,0.0,0.0,25.532636974203527,0.0,0.0,31.757901549508695,41.12795256991686,-1.2432407407407402,-4.199743008314436,2.807129629629629,0.0,-0.25,0.0,0.18181818181818182,19,5,8,0,0,0,1,0,1,5,5,8,4,0,0,0,1,-0.24779999999999996,61.49150000000001,0,2,2,0,3,0,0,0,3,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O.C(CO)O +83,13.406783194759385,13.406783194759385,0.33095804988662114,-1.1054702853363567,0.3230286894742767,436.51100000000025,412.3190000000002,436.17869262799996,164,0,0.3397543663293916,-0.45640215857923944,0.45640215857923944,0.3397543663293916,0.8484848484848485,1.6666666666666667,2.484848484848485,16.566446548916193,9.754810019871769,2.539332908412852,-2.371039634482357,2.5777641941970315,-2.3294411087366824,6.023909929694486,0.022917191406197315,3.1195730512764483,1.7112127607571577,1440.7845219633714,22.74191172926027,18.591725528729782,18.591725528729782,16.078883918754677,11.299656432192686,11.299656432192686,8.452163678137588,8.452163678137588,6.872033021002226,6.872033021002226,5.338315923222599,5.338315923222599,-3.9899999999999993,60919297.067755,19.677081416893063,7.005093278377926,2.5615091872697375,191.893583368955,20.107303115612762,11.49902366656781,5.601050810983688,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,36.39820241076966,55.6319010246157,40.97741255905106,11.126902983393991,14.268263091671919,28.116526266248563,0.0,0.0,0.0,19.448525210364934,23.723090019837816,95.05021078832733,0.0,11.49902366656781,15.370440161812713,11.374772549367124,11.49902366656781,0.0,19.058818099777,10.337913764783737,0.0,40.89581755024105,72.79640482153933,0.0,10.772448428929591,0.0,64.78999999999999,5.601050810983688,4.794537184071822,0.0,5.969305287951849,22.749861432948368,46.23970199052929,0.0,0.0,66.73003775307771,24.813751198693335,15.207393384762284,12.703739675277825,0.0,15.629525863579795,1.8179063634177273,9.942506324469225,1.0181085705887296,23.53316330738499,0.0,5.938383228615045,0.0,0.17857142857142858,33,2,5,0,2,2,4,0,4,5,1,5,3,0,0,0,6,5.836200000000005,130.17690000000007,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,4,0,8,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4OC5=C3C6=C(C=C5)C(=CC=C6)N)OC2=O +84,11.317628853416885,11.317628853416885,0.19503423409017806,-4.66235424519061,0.390400564265763,395.4000000000001,382.29600000000005,395.068824896,140,0,0.3924382058171739,-0.7440354983183852,0.7440354983183852,0.3924382058171739,1.0357142857142858,1.75,2.357142857142857,32.239783901979685,10.07586611063854,2.1585992069299635,-2.0779995561406914,2.3550848704248306,-2.0441592011119325,7.853486022771174,-0.11374008350176179,2.6525650467632644,2.034194402741054,1245.446370016698,20.31119030894213,14.526248257025783,15.342744837953509,13.27420681111856,7.949153362995265,9.357401653459128,5.7933886397296375,7.173041450984534,3.799300626351028,4.630584789226362,2.5522705314397793,3.049167277345587,-3.6799999999999993,1557501.3133778924,19.091888655869777,7.514323851352959,4.170829677778371,159.64709522887142,9.869538477696695,10.118126859033554,4.9759724489827555,11.300031051490116,0.0,5.687386274683562,4.794537184071822,8.417796984328938,5.114250125629398,5.114250125629398,0.0,48.53093654769288,24.06371475730059,21.656480239349698,17.76508404209112,49.547300116048895,5.392851322138609,0.0,10.228500251258795,11.819220675208399,5.316788604006331,59.57327606513725,0.0,0.0,5.316788604006331,22.74954509873425,0.0,0.0,18.877726587370805,14.912664043105377,5.392851322138609,6.923737199690624,69.72128734293106,0.0,15.748420877912347,0.0,139.17,15.013610334551329,17.76508404209112,0.0,11.594566004035068,27.83460725298028,6.06636706846161,31.18920547353706,24.26546827384644,0.0,20.521261304247883,5.392851322138609,33.952886560250654,0.0,13.764140905385773,20.64802170111914,1.5871981939492743,-0.19503423409017806,13.25492505306039,0.0,1.4002160655155576,-4.66235424519061,0.05555555555555555,28,1,9,0,0,0,3,0,3,7,1,10,4,0,0,0,3,4.602280000000003,101.57690000000001,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,3,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)NC1=CC=C(C=C1)N=NC2=C3C=C(C=CC3=C(C=C2)[N+]#N)S(=O)(=O)[O-] +85,11.428739964527995,11.428739964527995,0.18993219327385158,-4.41235424519061,0.3652881237145989,396.4080000000001,382.29600000000005,396.07610134809,140,0,0.39243824168476366,-0.32633645550732965,0.39243824168476366,0.32633645550732965,1.0357142857142858,1.75,2.357142857142857,32.239783901979685,10.07586611063854,2.17828058428469,-2.02894087832836,2.3551977026722435,-2.0441588517056055,7.854345965196899,-0.11373999056459759,2.6525650467632644,2.034194402741054,1245.446370016698,20.31119030894213,14.565213562061878,15.381710142989604,13.27420681111856,7.9650608821636535,9.405124210964294,5.8143308343258635,7.235868034773212,3.8084848368250364,4.658137420648387,2.5572178372530128,3.064009194785288,-3.6799999999999993,1557501.3133778924,19.091888655869777,7.514323851352959,4.170829677778371,159.64709522887142,5.316788604006331,0.0,4.9759724489827555,11.300031051490116,10.118126859033554,5.687386274683562,9.347287057762186,0.0,13.532047109958334,5.114250125629398,0.0,48.53093654769288,24.06371475730059,21.656480239349698,17.76508404209112,49.547300116048895,5.392851322138609,0.0,10.228500251258795,11.819220675208399,5.316788604006331,59.57327606513725,0.0,0.0,5.316788604006331,22.74954509873425,0.0,0.0,18.877726587370805,14.912664043105377,5.392851322138609,6.923737199690624,69.72128734293106,0.0,15.748420877912347,0.0,136.33999999999997,10.118126859033554,17.76508404209112,0.0,16.49004947955284,27.83460725298028,0.0,37.255572541998674,24.26546827384644,0.0,20.521261304247883,5.392851322138609,32.13504758623057,0.0,13.895321460941329,20.770095480937883,1.6546742584491478,-0.18993219327385158,13.492487141945531,0.0,1.404660509960002,-4.41235424519061,0.05555555555555555,28,2,9,0,0,0,3,0,3,6,2,10,4,0,0,0,3,4.944880000000003,103.42830000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,3,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)NC1=CC=C(C=C1)N=NC2=C3C=C(C=CC3=C(C=C2)[N+]#N)S(=O)(=O)O +86,5.177869242871447,5.177869242871447,0.0050968156828272715,-0.0050968156828272715,0.21282524157331056,284.4839999999999,248.19599999999994,284.271530392,120,0,0.1563150221208533,-0.35592682731427794,0.35592682731427794,0.1563150221208533,0.7,1.2,1.75,16.667210922846593,10.066640659424763,2.0277487946809605,-2.1193654319970108,2.117521369565948,-2.1166686963060304,4.8051171906323304,-0.10669258757931116,2.477248206160542,3.111676097923165,197.59490309182667,14.891058768174391,14.033828762735178,14.033828762735178,9.846065214951233,8.553086087630229,8.553086087630229,5.566819948310963,5.566819948310963,3.727411509747792,3.727411509747792,2.3466812490280797,2.3466812490280797,-0.33999999999999997,25604.83745887536,19.659999999999997,16.71359056806002,14.077236748540187,126.4807543994014,9.473725907600098,0.0,6.290026729335213,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.02152877384046,32.10410811463005,14.219595082555067,0.0,9.473725907600098,0.0,0.0,0.0,0.0,90.26362340413797,14.219595082555067,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,20.50962181189028,9.473725907600098,0.0,83.97359667480276,12.152040213667762,0.0,0.0,0.0,18.46,0.0,0.0,0.0,6.290026729335213,0.0,6.4208216229260096,70.62903785218613,14.219595082555067,0.0,19.075777413358384,9.473725907600098,10.355738485742894,0.0,0.0,0.0,0.0,0.0,0.0,20.302715473412697,2.248554796662901,3.4263245775148405,0.8888888888888888,20,0,2,0,0,0,0,0,0,2,0,2,15,0,0,0,0,5.862600000000006,88.02400000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,CCCCC=CCCCCCCCCCC(OC)OC +87,5.175167813570368,5.175167813570368,0.008665201561819158,-0.008665201561819158,0.21282524157331056,284.4839999999999,248.19599999999994,284.271530392,120,0,0.1563150221208638,-0.35592682731427794,0.35592682731427794,0.1563150221208638,0.7,1.2,1.75,16.66721092171027,10.082940736477836,2.026743733814998,-2.1187658247029333,2.107445144382398,-2.116644796306465,4.807029220910802,-0.10669175401919516,2.477248206160542,3.140724157551573,197.59490309182667,14.891058768174391,14.033828762735178,14.033828762735178,9.846065214951233,8.553086087630229,8.553086087630229,5.566819948310963,5.566819948310963,3.727411509747792,3.727411509747792,2.3601179757969177,2.3601179757969177,-0.33999999999999997,25604.83745887536,19.659999999999997,16.71359056806002,14.077236748540187,126.4807543994014,9.473725907600098,0.0,6.290026729335213,0.0,0.0,0.0,0.0,0.0,0.0,0.0,57.600707150914445,38.524929737556064,14.219595082555067,0.0,9.473725907600098,0.0,0.0,0.0,0.0,90.26362340413797,14.219595082555067,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,20.50962181189028,9.473725907600098,0.0,83.97359667480276,12.152040213667762,0.0,0.0,0.0,18.46,0.0,0.0,0.0,6.290026729335213,0.0,6.4208216229260096,70.62903785218613,14.219595082555067,0.0,19.075777413358384,9.473725907600098,10.350335627140735,0.0,0.0,0.0,0.0,0.0,0.0,20.296435731433345,2.264427103919137,3.422134870840119,0.8888888888888888,20,0,2,0,0,0,0,0,0,2,0,2,15,0,0,0,0,5.862600000000006,88.02400000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,CCCCCCC=CCCCCCCCC(OC)OC +88,5.554355107434235,5.554355107434235,0.015076508467769756,0.015076508467769756,0.20689477823245728,310.522,272.21799999999996,310.287180456,130,0,0.15703833466307793,-0.3529632123168673,0.3529632123168673,0.15703833466307793,0.6363636363636364,1.1363636363636365,1.6818181818181819,16.676430815698048,10.069689466083865,2.0604100481932592,-2.1595739157008125,2.121390627327743,-2.1653452221737766,4.977583723186544,-0.13973876291761553,2.5193151341226083,3.2636884428905497,258.61614684100874,16.30527233054749,15.293341786729021,15.293341786729021,10.846065214951233,9.535430205190712,9.535430205190712,5.810897630655507,5.810897630655507,3.7270515440307976,3.7270515440307976,2.436782009319773,2.436782009319773,-0.52,66048.88487129242,21.48,18.528828125,15.861088256835938,138.89946705223815,9.473725907600098,0.0,6.290026729335213,0.0,0.0,0.0,0.0,0.0,0.0,11.840868637711289,45.448666937246685,39.53076089108528,26.055407174877857,0.0,9.473725907600098,0.0,0.0,0.0,0.0,104.11109780351921,13.213763929025836,0.0,0.0,11.840868637711289,0.0,0.0,0.0,0.0,19.503790658361048,9.473725907600098,11.840868637711289,97.821071074184,0.0,0.0,0.0,0.0,18.46,0.0,0.0,0.0,6.290026729335213,0.0,32.47622879780386,57.787394606334104,0.0,13.847474399381248,18.764605837401913,9.473725907600098,11.10871021486847,0.0,0.0,0.0,0.0,6.552516439388734,0.0,14.914253056246483,7.7578536228296455,0.0,0.9,22,0,2,0,0,0,0,0,0,2,0,2,15,0,0,0,0,6.090000000000007,95.89400000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,CCCCC#CCCCCCCCCCC(OCC)OCC +89,5.542859446596127,5.542859446596127,0.01990646321520284,0.01990646321520284,0.21282524157331056,284.484,248.19599999999994,284.271530392,120,0,0.1570383346630884,-0.3529632123168673,0.3529632123168673,0.1570383346630884,0.7,1.25,1.85,16.67642774689478,10.086147940987523,2.0596748362142745,-2.159372494402091,2.1145788756460537,-2.16533411062956,4.805166712362558,-0.1397380556858413,2.448736632979617,3.2788475739701397,195.5949030918267,14.891058768174391,14.033828762735178,14.033828762735178,9.846065214951233,8.728153338265223,8.728153338265223,5.298992248856344,5.298992248856344,3.4067464439013873,3.4067464439013873,2.247764766156959,2.247764766156959,-0.33999999999999997,24521.648642657885,19.659999999999997,16.71359056806002,14.077236748540187,126.4807543994014,9.473725907600098,0.0,6.290026729335213,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.17988552798843,45.95158251401129,13.213763929025836,0.0,9.473725907600098,0.0,0.0,0.0,0.0,91.26945455766719,13.213763929025836,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,19.503790658361048,9.473725907600098,0.0,84.97942782833198,12.152040213667762,0.0,0.0,0.0,18.46,0.0,0.0,0.0,6.290026729335213,0.0,19.634585551951847,57.787394606334104,0.0,13.847474399381248,19.075777413358384,9.473725907600098,11.085718893192254,0.0,0.0,0.0,0.0,0.0,0.0,17.456286454818184,7.791327985322898,0.0,0.8888888888888888,20,0,2,0,0,0,0,0,0,2,0,2,15,0,0,0,0,5.862600000000006,88.02400000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,CCCCC=CCCCCCCCC(OCC)OCC +90,5.15994277992946,5.15994277992946,0.00787131456257506,-0.00787131456257506,0.259706107695519,256.4299999999999,224.17399999999995,256.240230264,108,0,0.1563150221208638,-0.35592682731427794,0.35592682731427794,0.1563150221208638,0.7777777777777778,1.3333333333333333,1.9444444444444444,16.66720793285412,10.08654744142923,2.0264804936603116,-2.1187548500827305,2.1043855588018596,-2.116644726113342,4.8050990763237,-0.10669168113072951,2.402339474260057,3.135003919274389,173.9357738214561,13.476845205801295,12.619615200362082,12.619615200362082,8.846065214951233,7.553086087630228,7.553086087630228,4.859713167124415,4.859713167124415,3.227411509747792,3.227411509747792,1.9931278584348062,1.9931278584348062,-0.33999999999999997,9484.436244378705,17.659999999999997,14.720024009603842,12.125780549915044,113.75087017060818,9.473725907600098,0.0,6.290026729335213,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.17988552798843,32.10410811463005,14.219595082555067,0.0,9.473725907600098,0.0,0.0,0.0,0.0,77.42198015828595,14.219595082555067,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,20.50962181189028,9.473725907600098,0.0,71.13195342895074,12.152040213667762,0.0,0.0,0.0,18.46,0.0,0.0,0.0,6.290026729335213,0.0,6.4208216229260096,57.787394606334104,14.219595082555067,0.0,19.075777413358384,9.473725907600098,10.31988555985892,0.0,0.0,0.0,0.0,0.0,0.0,17.35705332283265,2.2416260374141035,3.4147684132276623,0.875,18,0,2,0,0,0,0,0,0,2,0,2,13,0,0,0,0,5.082400000000004,78.79000000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,CCCCC=CCCCCCCCC(OC)OC +91,11.707330876795162,11.707330876795162,0.014095700008398104,-3.629976851851851,0.5864654496802724,240.32399999999996,224.19599999999994,240.082015372,88,0,0.2964915758194085,-0.2657624335102868,0.2964915758194085,0.2657624335102868,1.375,1.9375,2.4375,32.23997681881117,10.199332307363155,2.148715254417959,-2.077776506817112,2.1384199351126956,-2.1098632175845657,7.863573266401422,0.28825860849657214,2.263554699965868,2.779816839896526,445.6571464039129,12.181798275874712,9.511308339366304,10.32780492029403,7.453525587537065,5.041346668323348,6.449594958787212,3.7646806162697266,5.380035687920137,2.1981107078440987,3.4940104874252214,1.0379200176436922,2.037221554427815,-1.13,3051.27173555399,12.937249495628784,5.2745893888949995,3.466950616677332,96.87940026104383,0.0,0.0,0.0,0.0,10.118126859033554,0.0,4.183085432649707,0.0,8.417796984328938,6.578935683598497,30.69594293514472,24.974377382775238,0.0,11.502365440030694,12.600882416978646,10.118126859033554,0.0,0.0,5.917906046161393,18.742957874899023,6.606881964512918,42.483875555975814,0.0,0.0,0.0,0.0,0.0,0.0,15.024678948841856,14.30121229168326,12.841643245852017,12.487188691387619,41.81590753979659,0.0,0.0,0.0,43.370000000000005,10.118126859033554,8.417796984328938,0.0,17.420271486192085,0.0,5.563451491696996,0.0,30.34148838068032,13.847474399381248,6.578935683598497,4.183085432649707,28.323699924414207,0.0,0.18922430083144381,0.0,1.0124162782396913,0.014095700008398104,6.576223230032754,1.6574022633744856,7.440248488284203,-3.629976851851851,0.3333333333333333,16,0,3,0,0,0,1,0,1,3,0,4,5,0,0,0,1,2.5224200000000003,63.67780000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC=C(C=C1)S(=O)(=O)OCC(C)C=C +92,10.505836687246399,10.505836687246399,0.1745441859772492,-0.1745441859772492,0.2645343190758846,250.38199999999992,224.17399999999995,250.193280072,102,0,0.30212286792610354,-0.46587768666799095,0.46587768666799095,0.30212286792610354,1.0555555555555556,1.7222222222222223,2.388888888888889,16.53146369819072,10.09847159825583,1.932159735968482,-2.0120591472229234,2.0645778828002994,-1.9949237860531879,5.653213643061534,-0.14057492844321207,2.3446101899431584,3.1069043370023115,281.20742325598235,13.476845205801295,11.835158149985908,11.835158149985908,8.770055610029663,6.972962099232046,6.972962099232046,4.33807680944023,4.33807680944023,2.5820549308155343,2.5820549308155343,1.5757885509758256,1.5757885509758256,-1.2299999999999998,8372.602988287019,16.77,13.833411540900444,14.77,111.79807243300435,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,5.920434318855644,43.75576102422745,19.765380445542643,19.765380445542643,6.606881964512918,9.53140013787187,5.969305287951849,0.0,0.0,0.0,65.21404738278933,6.606881964512918,12.152040213667762,0.0,11.840868637711289,0.0,0.0,0.0,0.0,12.576187252464766,9.53140013787187,11.840868637711289,65.21404738278933,12.152040213667762,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,5.969305287951849,6.606881964512918,25.683286491704038,32.60702369139466,0.0,12.999757306524504,17.91688874454517,4.736862953800049,4.870995392679125,0.0,10.505836687246399,0.0,0.0,6.141010041649073,0.0,13.100979729515588,4.047844815576483,0.0,0.6875,18,0,2,0,0,0,0,0,0,2,0,2,9,0,0,0,0,4.249800000000003,76.15900000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,CC=CCC#CCCCCCCCCOC(=O)C +93,11.036240866717058,11.036240866717058,0.7522278911564628,-1.120994189342404,0.7567496943223223,318.416,296.24,318.16197994399994,122,0,0.11180043196672106,-0.3806920442072418,0.3806920442072418,0.11180043196672106,0.5,0.8333333333333334,1.2083333333333333,16.285885308085163,9.82638713088719,2.2955397170229244,-2.2865856830557587,2.338703305830985,-2.2600839325149296,5.4157163393576475,0.09527026572226079,2.6311644582675986,2.0394695248576187,738.8931755002767,17.208896013370172,13.977330959654681,13.977330959654681,11.420686862090157,8.089948005591795,8.089948005591795,6.457282591452368,6.457282591452368,4.658597803850973,4.658597803850973,2.9835058804351715,2.9835058804351715,-2.419999999999999,303741.6250624116,16.438212095902205,6.232450786627198,2.9857623089521064,142.59382749360347,10.213054789681411,11.202101621967376,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,78.86277189000094,42.16764743463084,0.0,0.0,10.213054789681411,0.0,0.0,0.0,0.0,25.049576021348624,0.0,107.18294492525057,0.0,0.0,0.0,0.0,0.0,0.0,10.213054789681411,11.202101621967376,0.0,36.10128036616923,84.92913895846256,0.0,0.0,0.0,40.46,11.202101621967376,10.213054789681411,0.0,0.0,0.0,22.253805966787983,0.0,13.847474399381248,84.92913895846256,0.0,0.0,0.0,0.0,0.0,22.072481733434117,0.904141418913245,0.0,26.63711078567229,0.0,3.5529327286470145,0.0,0.18181818181818182,24,2,2,0,0,0,3,0,3,2,2,2,4,0,0,0,3,4.198200000000005,96.67160000000004,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C1=CC=CC=C1)(C2=CC(=CC=C2)C(C)(C3=CC=CC=C3)O)O +94,10.705925925925927,10.705925925925927,0.0,-4.622662037037036,0.2923299619258884,235.221,226.14899999999997,235.026291388,84,0,0.3009727536924315,-0.398685839336847,0.398685839336847,0.3009727536924315,1.4,1.9333333333333333,2.3333333333333335,32.23978340300816,10.271900783161248,2.2309319933191754,-1.995191898207507,2.2471508630994155,-2.0368010167644055,7.855795615358611,-0.38744604906319957,2.0143750535018903,1.9599994404668307e-06,483.54077550360626,10.930721420318147,7.452176501264283,8.26867308219201,6.320385770685808,3.3354958401278085,4.7755591689284485,2.4593382067010534,3.849297291984816,1.4584684389715319,2.341270896937591,0.8881618657779878,1.580041383625113,-1.71,854.0950226848015,13.29,4.209934233457788,2.8709875522901545,85.18865591299672,11.884213827480224,0.0,4.895483475517775,0.0,5.687386274683562,10.118126859033554,14.667068142455935,0.0,8.417796984328938,0.0,0.0,12.13273413692322,11.753753343145172,4.923311048817671,17.89385790683697,21.492899408400678,0.0,6.150546350318038,0.0,4.895483475517775,5.733667477162185,28.313419474150404,0.0,0.0,11.884213827480224,11.374772549367124,0.0,0.0,17.89385790683697,10.118126859033554,10.114318268765572,0.0,23.094584680902607,0.0,0.0,0.0,158.53,25.62430765805256,18.53211525309451,0.0,11.8379326250016,0.0,12.13273413692322,6.06636706846161,0.0,0.0,0.0,10.286417350852549,30.067222222222224,0.0,8.651525415721846,10.368909674981104,4.536277872260015,0.0,2.9153935185185187,0.0,0.0,-4.622662037037036,0.0,15,6,8,0,0,0,1,0,1,6,3,9,2,0,0,0,1,0.5857000000000001,52.34549999999999,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1N)S(=O)(=O)O)[N+](=O)[O-].N +95,10.705925925925927,10.705925925925927,0.016874999999999973,-4.622662037037036,0.32066449354930415,218.19,212.14199999999997,217.999742292,76,0,0.3009727536924315,-0.398685839336847,0.398685839336847,0.3009727536924315,1.4285714285714286,2.0,2.4285714285714284,32.23978332439499,10.27190078346385,2.230927998603166,-1.9951918980575365,2.247147011652226,-2.0368010026058525,7.855795164185422,-0.3874459916233985,2.0143750535018903,3.539708805100714,480.9952729804484,10.930721420318147,6.745069720077735,7.5615663010054615,6.320385770685808,3.3354958401278085,4.7755591689284485,2.4593382067010534,3.849297291984816,1.4584684389715319,2.341270896937591,0.8881618657779878,1.580041383625113,-1.67,854.0950226848015,10.411103000811032,3.235689539029823,1.9764320967872753,79.05290554905011,5.733667477162185,0.0,4.895483475517775,0.0,5.687386274683562,10.118126859033554,14.667068142455935,0.0,8.417796984328938,0.0,0.0,12.13273413692322,11.753753343145172,4.923311048817671,17.89385790683697,21.492899408400678,0.0,0.0,0.0,4.895483475517775,5.733667477162185,28.313419474150404,0.0,0.0,5.733667477162185,11.374772549367124,0.0,0.0,17.89385790683697,10.118126859033554,10.114318268765572,0.0,23.094584680902607,0.0,0.0,0.0,123.53,25.62430765805256,18.53211525309451,0.0,5.687386274683562,0.0,12.13273413692322,6.06636706846161,0.0,0.0,0.0,10.286417350852549,30.067222222222224,0.0,8.651525415721846,10.368909674981104,4.536277872260015,0.0,2.9153935185185187,0.0,0.0,-4.622662037037036,0.0,14,3,7,0,0,0,1,0,1,5,2,8,2,0,0,0,1,0.4237,47.32339999999999,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1N)S(=O)(=O)O)[N+](=O)[O-] +96,11.255209750566893,11.255209750566893,0.0,-4.8439924650415715,0.3557670522293044,325.299,317.235,324.969073256,102,0,1.0,-0.7440349942719152,1.0,0.7440349942719152,1.05,1.65,2.15,,,,,,,,,2.2433534345438066,1.9999990875004297e-06,876.0011134259207,14.422285251880867,10.269053243884755,13.902046405740208,8.587353528756823,4.855565354318902,7.703876973583405,3.831173153315249,6.600785049853905,2.48050493709389,4.187134904343528,1.6727903427779274,3.011462380945883,-0.6799999999999999,10516.840901141366,17.37175983436853,5.6024467573223475,3.4970071222030317,137.12362999103806,10.286417350852549,15.013610334551329,0.0,0.0,10.118126859033554,29.557286032607934,4.552749873690364,8.417796984328938,8.417796984328938,0.0,6.06636706846161,29.651692488311237,11.073610489148358,4.895483475517775,55.498379748646535,36.69608842168026,0.0,0.0,0.0,9.79096695103555,5.733667477162185,30.33183534230805,0.0,0.0,35.29095350977012,5.687386274683562,0.0,0.0,25.9410937160386,20.236253718067108,0.0,0.0,40.122802293343604,0.0,10.772448428929591,0.0,137.59,30.027220669102654,21.388343842348238,0.0,46.01712073622109,6.06636706846161,6.06636706846161,18.19910120538483,0.0,0.0,0.0,10.286417350852549,64.51094671201814,0.0,-1.4128505291005284,0.2024537037037042,5.735059169501134,0.0,5.662897297808011,0.0,0.0,-9.531839687263792,0.0,20,3,7,0,0,0,2,0,2,6,2,10,2,0,0,0,2,-2.4231999999999987,66.13820000000001,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)[O-])S(=O)(=O)O)N.[Na+] +97,11.517180650037794,11.517180650037794,0.101296296296296,-3.8258210506424786,0.6244046069235579,253.279,242.19099999999995,253.040878832,90,0,0.29636799487510435,-0.5072642161005362,0.5072642161005362,0.29636799487510435,1.2352941176470589,1.9411764705882353,2.588235294117647,32.239976076452294,10.097598667912989,2.153135121564394,-2.062326207986993,2.2986161020700644,-2.0217130246739585,7.8635491230709755,0.39670777301537213,2.2782142119996145,2.7871188351200056,679.1760637491292,12.629392033067418,9.044308372493168,9.860804953420894,7.936688835131458,4.767388778132425,6.175637068596288,3.5437631210886025,5.256749265676833,2.436406297547029,3.6882910207747477,1.5818790476866729,2.3016014116225696,-1.7899999999999996,6121.561587642964,11.68829973729288,3.9017013311900786,2.0419446052233474,98.56008170218901,10.84019487200289,5.749511833283905,0.0,0.0,10.118126859033554,0.0,4.183085432649707,0.0,8.417796984328938,0.0,0.0,29.651692488311237,17.139977557609967,12.005281016795308,17.707409811819353,26.577961562646706,0.0,0.0,0.0,4.895483475517775,12.84346501843972,30.33183534230805,0.0,5.749511833283905,5.733667477162185,5.687386274683562,5.749511833283905,0.0,20.63412192044718,14.30121229168326,0.0,0.0,35.227318817825825,0.0,10.772448428929591,0.0,89.62,10.118126859033554,13.524324379169643,0.0,10.644995308801679,16.459834703613154,13.176164609739143,6.06636706846161,18.19910120538483,0.0,4.183085432649707,5.733667477162185,27.422087585034017,0.0,-0.101296296296296,10.819558295540439,6.0929427280171335,-0.12673611111111094,7.403855583900226,0.0,0.0,-2.760411785084403,0.09090909090909091,17,3,5,0,0,0,2,0,2,5,2,6,2,0,0,0,2,1.4627,64.22000000000001,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COS(=O)(=O)C1=CC(=C2C=CC(=CC2=C1)N)O +98,13.006891061980348,13.006891061980348,0.0,-1.6556905076845554,0.5090148351557073,398.30600000000015,387.2180000000001,398.03710170199986,138,0,3.0,-0.8715739458645851,3.0,0.8715739458645851,0.7241379310344828,1.1724137931034482,1.6896551724137931,,,,,,,,,2.6740397562066858,2.402497908018545e-06,1194.4637023083837,19.99927104214099,14.83930800890516,15.99400854728441,13.396754605515332,8.30362860066814,8.30362860066814,6.293172201195633,6.293172201195633,4.71337293019065,4.71337293019065,3.473700641914079,3.473700641914079,-3.5275324675324673,2318694.6351236477,20.213019816183063,7.47446769112579,3.1666638499324438,174.95520281868286,30.015183947506465,5.749511833283905,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,54.280448380976786,44.804533978176394,11.126902983393991,11.938610575903699,30.015183947506465,50.844572553370426,0.0,0.0,0.0,0.0,0.0,71.7905736680101,0.0,22.6259266499618,15.319582184522117,0.0,11.49902366656781,0.0,34.40620309035195,0.0,0.0,20.715977351537635,60.6636706846161,0.0,32.671799841253176,0.0,123.55000000000001,34.5645372258655,30.015183947506465,0.0,28.487968103001535,21.544896857859182,0.0,12.13273413692322,48.53093654769288,0.0,0.0,0.0,0.0,0.0,23.014275583690264,48.4092070840682,-1.2196589191232043,-4.791416918619299,15.587593169984043,0.0,0.0,0.0,0.0,29,1,6,0,0,0,4,0,4,6,1,7,3,0,0,0,4,0.7853999999999999,102.41580000000005,0,0,0,0,2,0,0,1,2,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)C(=O)[O-])[O-])O)C(=O)[O-].[Al+3] +99,11.45907986484271,11.45907986484271,0.1532086436758151,-4.3042201121406105,0.42921404096418064,327.365,314.261,327.06776227600005,116,0,0.29463688694723555,-0.39872675178147654,0.39872675178147654,0.29463688694723555,0.8260869565217391,1.4782608695652173,2.130434782608696,32.23978381625937,10.099243799300382,2.148827702390165,-2.054557316192724,2.3179029683639394,-1.9827291223350039,7.8566524398930975,0.48396318853691317,2.52699984989175,2.106908285102978,996.7591260793587,16.44938298937633,11.91723861897735,12.733735199905077,10.94850830842307,6.715321471253596,8.155384800054236,4.895006859381804,6.284965944665567,3.3052544404839255,4.21706351143862,2.2202492065375425,2.916164296814996,-2.7699999999999996,164679.52621774556,15.13824486733287,5.7875124595545016,3.2011621725327326,132.5854664088386,5.733667477162185,4.895483475517775,0.0,0.0,10.118126859033554,0.0,4.552749873690364,0.0,13.532047109958334,5.114250125629398,24.26546827384644,36.39820241076966,16.459834703613154,11.374772549367124,12.9705468580193,37.95273411201383,0.0,0.0,10.228500251258795,4.895483475517775,5.733667477162185,60.6636706846161,0.0,0.0,5.733667477162185,17.062158824050687,0.0,0.0,12.9705468580193,10.118126859033554,0.0,0.0,75.78765441139268,0.0,10.772448428929591,0.0,105.11,10.118126859033554,12.9705468580193,0.0,4.895483475517775,27.834607252980277,0.0,12.13273413692322,48.53093654769288,0.0,10.228500251258795,5.733667477162185,32.2362842813798,0.0,-0.1532086436758151,9.259648631057363,7.375732177031174,0.0,16.50243033301475,0.0,0.0,-4.3042201121406105,0.0,23,3,6,0,0,0,3,0,3,5,2,7,3,0,0,0,3,4.084100000000002,88.793,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=CC=C(C=C3)N +100,11.253617138085342,11.253617138085342,0.21374105108322272,-4.387583207378706,0.43340827076942856,330.36500000000007,316.25300000000004,330.0674279279999,118,0,0.29417220936972194,-0.5072642170041558,0.5072642170041558,0.29417220936972194,0.9130434782608695,1.565217391304348,2.217391304347826,32.23978350198831,10.090025110204792,2.1311406172416323,-2.094950269544465,2.3106183159705127,-1.9773991257580181,7.854383990172718,0.4705972527419944,2.48170208061559,2.047448249852779,982.8829108840691,16.612519696192862,11.892674754287766,12.709171335215492,10.825518406134815,6.6964152118828695,8.136478540683509,5.100388918207788,6.521926118655135,3.4014768871012895,4.232897837634446,2.2826427592150957,2.8190992438951232,-2.7699999999999996,137535.929307716,15.13824486733287,5.454297510038679,3.2011621725327326,132.4827845001536,16.156983476009223,5.749511833283905,0.0,0.0,10.118126859033554,0.0,4.552749873690364,0.0,8.417796984328938,0.0,0.0,53.91716076215767,28.514750106977093,4.895483475517775,18.077074252860008,37.952734112013836,0.0,0.0,0.0,4.895483475517775,11.050456081168516,54.59730361615449,0.0,5.749511833283905,11.050456081168516,17.062158824050687,5.749511833283905,0.0,18.077074252860008,10.118126859033554,0.0,0.0,59.49278709167226,0.0,10.772448428929591,0.0,112.64999999999999,10.118126859033554,13.524324379169643,0.0,10.644995308801679,22.147220978296716,11.753753343145172,6.06636706846161,30.33183534230805,12.13273413692322,5.316788604006331,10.286417350852549,31.644271101107698,0.0,-0.3545049399721114,14.039144771991543,7.798706866116072,-0.21374105108322272,14.557039792552057,0.0,0.0,-4.387583207378706,0.0,23,5,6,0,0,0,3,0,3,5,4,7,3,0,0,0,3,3.117900000000001,89.56450000000002,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1N)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O +101,11.299787637437486,11.299787637437486,0.0,-2.3500749559082887,0.20755083398497579,524.3510000000001,501.1670000000002,523.054806946,168,0,0.2692208352943481,-1.0,1.0,0.2692208352943481,0.6060606060606061,0.9696969696969697,1.3333333333333333,79.90400049587825,10.30514617355108,2.4764974889213978,-2.273589594516468,2.542147511539234,-2.9960067453884514,8.011489878462454,-0.3844253569374352,2.8608884473217717,3.0624961893799603e-06,1150.511877614222,22.553830996061407,18.22033940208824,20.700763132202862,15.588920619886743,10.082712449472313,11.871566831472142,7.175927707515317,10.58315961199247,5.510760829488958,9.801717094454773,3.9556389001467895,8.152693852811172,-3.2099999999999995,23711775.838845357,24.432773960643935,10.60418928699298,4.631953652399745,203.80991872081245,26.45517675972638,39.979662442056295,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,18.19910120538483,72.79640482153933,12.13273413692322,19.142906131372737,31.37848780854405,34.16802505017205,0.0,0.0,0.0,0.0,14.219595082555067,113.24255843261298,0.0,11.49902366656781,47.67333634468201,5.687386274683562,11.49902366656781,7.262479190532857,19.142906131372737,0.0,10.114318268765572,0.0,103.12824016384741,0.0,0.0,0.0,61.60000000000001,7.262479190532857,10.114318268765572,0.0,27.592148175627514,0.0,32.71718325152344,0.0,26.352329219478285,54.59730361615449,36.39820241076966,9.473725907600098,10.784391209039477,0.0,10.931914757952052,15.745028567142702,0.07349399044384652,1.5524853791123636,33.44054509223341,0.0,0.0,0.9443632262983748,0.07692307692307693,33,0,5,0,0,0,4,0,4,4,0,7,7,0,0,0,4,1.2353999999999994,130.9824,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)OC.[Br-] +102,11.245509259259258,11.245509259259258,0.24939814814814842,0.24939814814814842,0.6045725181827665,147.17699999999996,138.10499999999996,147.068413908,56,0,0.16620274251621459,-0.38400078701105284,0.38400078701105284,0.16620274251621459,1.2727272727272727,2.090909090909091,2.909090909090909,16.13836155343243,10.026978713226326,2.138915658997886,-2.151045484787546,2.1969476299464357,-2.1679450983999193,6.024014460160772,0.09835296787306433,2.055950140473121,2.5237104469895,293.36913671997195,7.681798275874712,6.131862929595462,6.131862929595462,5.377010097711744,3.7385811956081048,3.7385811956081048,2.645536812489356,2.645536812489356,1.8949849493564555,1.8949849493564555,1.3257887246821085,1.3257887246821085,-1.31,505.7637345563877,6.4033600114109595,2.381380891498966,1.0031839603235624,65.23178259280937,5.316788604006331,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,12.13273413692322,12.13273413692322,24.21641579521914,0.0,4.794537184071822,11.470631221048501,0.0,0.0,0.0,6.4208216229260096,11.861545009918906,29.828919765543436,0.0,0.0,5.316788604006331,5.687386274683562,0.0,0.0,12.328001352277514,0.0,0.0,16.778810298694825,24.26546827384644,0.0,0.0,0.0,29.1,0.0,4.794537184071822,0.0,5.783244946364939,6.4208216229260096,17.795594172293132,0.0,0.0,24.26546827384644,5.316788604006331,0.0,0.0,0.0,11.245509259259258,3.172175925925926,1.8078703703703707,0.24939814814814842,7.629351851851851,0.6220370370370369,0.7736574074074073,0.0,0.2222222222222222,11,1,2,0,1,1,1,0,1,2,1,2,0,0,0,0,2,1.6848999999999998,43.87920000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CNC2=CC=CC=C2C1=O +103,9.067546296296296,9.067546296296296,0.12037037037037002,-0.12226851851851817,0.4977615683163503,139.15399999999994,130.08199999999997,139.063328528,54,0,0.16147342912752863,-0.5042522304392675,0.5042522304392675,0.16147342912752863,1.3,2.0,2.5,16.30336496531745,10.168856460943044,2.011495475382753,-2.006859343990215,2.267067089527476,-1.9523246602010778,5.434434500874982,0.399291420737777,1.9494662050723501,3.1430394813064293,235.04775799182192,7.5604779323150675,5.4109350489449675,5.4109350489449675,4.753218857624055,2.953032212413387,2.953032212413387,1.988993184917071,1.988993184917071,1.3182006894190266,1.3182006894190266,0.7424980293717769,0.7424980293717769,-1.22,196.89608671230735,6.89389521640091,2.5772016683913623,1.0368991121015303,58.72470343529831,15.946722266843597,0.0,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.13273413692322,6.06636706846161,12.10820789760957,0.0,10.213054789681411,0.0,0.0,0.0,5.733667477162185,6.544756405912575,0.0,23.762552697081826,0.0,11.49902366656781,5.733667477162185,0.0,11.49902366656781,0.0,10.213054789681411,6.544756405912575,0.0,5.563451491696996,18.19910120538483,0.0,0.0,0.0,66.48,0.0,0.0,0.0,18.043780072480384,5.563451491696996,0.0,6.06636706846161,12.13273413692322,0.0,0.0,15.946722266843597,0.0,0.0,0.0,17.993194444444445,5.803981481481481,-0.24263888888888818,4.70912037037037,0.0,0.2363425925925926,0.0,0.14285714285714285,10,4,3,0,0,0,1,0,1,3,3,3,1,0,0,0,1,0.5565,37.663,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C(=C1)O)O)CN +104,11.809225009448223,11.809225009448223,0.23266345427059654,0.23266345427059654,0.5515613743063111,220.35599999999994,196.16399999999996,220.182715388,90,0,0.13552972430729301,-0.2994021155554287,0.2994021155554287,0.13552972430729301,1.0,1.625,2.375,16.138503666614785,9.93670498832938,2.1172090576544935,-2.1064361020634763,2.1742428098783386,-2.1027961432435345,5.80337874192869,-0.12202505803367332,2.240100196362426,2.644918036953192,296.5568123098585,11.966255326250886,10.882939785152027,10.882939785152027,7.592224152875015,6.432904861377407,6.432904861377407,5.084339448106042,5.084339448106042,3.4393364460783964,3.4393364460783964,2.0578523239050583,2.0578523239050583,-0.8500000000000001,3277.266587278229,13.216006600660066,6.672220480063264,4.781104187575813,99.62492551152808,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,30.22198647349692,45.95158251401129,12.338727669087403,0.0,4.794537184071822,5.783244946364939,0.0,0.0,5.917906046161393,59.296141336627926,0.0,23.2982492738063,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,5.917906046161393,59.296141336627926,23.2982492738063,0.0,0.0,0.0,17.07,0.0,4.794537184071822,0.0,5.917906046161393,5.783244946364939,32.10410811463005,17.567030683064544,0.0,0.0,32.923251812739636,0.0,0.0,0.0,11.809225009448223,0.0,2.831662887377173,0.6626417233560087,0.0,10.626520691609976,6.4032830215419505,0.0,0.6666666666666666,16,0,1,1,0,1,0,0,0,1,0,1,0,0,0,0,1,4.438400000000004,69.38700000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CCC=C(CCC=C(CCC1=O)C)C +105,10.632281422631802,10.632281422631802,0.14027636054421788,0.14027636054421788,0.4626580092667525,194.31799999999998,172.14199999999997,194.167065324,80,0,0.15179574079976899,-0.2951932560849762,0.2951932560849762,0.15179574079976899,1.2857142857142858,1.9285714285714286,2.4285714285714284,16.13685272018531,10.00475433760118,1.9727952544697598,-2.0529364711333993,2.1164813692320568,-1.9187762371342292,5.865906260191198,-0.11219803115468874,2.0215014292675035,3.6052283422987963,219.39006206170845,10.974691494688164,9.83896971078201,9.83896971078201,6.519744507803582,5.3251511787999695,5.3251511787999695,4.212717996615923,4.212717996615923,2.1030626734132194,2.1030626734132194,1.2406902377174245,1.2406902377174245,-0.8500000000000001,800.5145659899314,13.15,7.54419895366405,9.23968609865471,87.90087243626411,0.0,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,24.648881943427654,52.02760262084517,0.0,0.0,4.794537184071822,5.783244946364939,0.0,0.0,5.917906046161393,46.95741366754052,0.0,23.80116485057091,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,5.917906046161393,46.95741366754052,23.80116485057091,0.0,0.0,0.0,17.07,0.0,4.794537184071822,0.0,5.783244946364939,5.917906046161393,12.841643245852019,11.993926152995277,12.999757306524504,6.076020106833881,26.847231705905752,0.0,0.0,0.0,10.632281422631802,0.0,1.3856278344671202,0.8080541383219955,0.0,9.276917674477199,8.06378559676855,0.0,0.6153846153846154,14,0,1,0,0,0,0,0,0,1,0,1,6,0,0,0,0,3.904200000000003,62.267000000000046,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CCC=C(C)C)CC=CC(=O)C +106,11.95135015117158,11.95135015117158,0.050046296296296644,-0.4578127362055937,0.5115628712774629,224.34399999999997,200.15199999999996,224.177630008,92,0,0.14566006135031362,-0.29862559282067264,0.29862559282067264,0.14566006135031362,1.0,1.5,1.875,16.150359817842716,9.85973300408654,2.261754283809103,-2.155712933962716,2.159093739719917,-2.285658496516177,6.030549642242964,-0.13523959138579536,2.217795340260596,4.439332628944194,283.1104668277046,12.878315177510851,11.333004438872777,11.333004438872777,7.268632067778066,5.977521621124158,5.977521621124158,5.09935047409833,5.09935047409833,2.787944055972534,2.787944055972534,1.5956197205579157,1.5956197205579157,-0.92,1900.6506066033307,15.080000000000002,6.617004074205927,4.733846764337075,99.11693968288871,0.0,11.566489892729878,0.0,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,32.42033623597502,27.19203322199788,11.835812092322787,5.917906046161393,9.589074368143644,11.566489892729878,0.0,0.0,17.75371813848418,47.96324482106975,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,11.566489892729878,9.589074368143644,17.75371813848418,47.96324482106975,11.64912463690315,0.0,0.0,0.0,34.14,5.917906046161393,9.589074368143644,0.0,23.402301985052667,0.0,6.4208216229260096,5.573104530069267,6.923737199690624,34.61868599845312,6.076020106833881,0.0,0.0,0.0,23.641940350214163,0.0,1.210638122532964,-0.4648003800285543,0.0,2.7837490551776267,11.328472852103806,0.0,0.7142857142857143,16,0,2,0,0,0,0,0,0,2,0,2,6,0,0,0,0,3.4091000000000022,67.22800000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)C(=O)C(C)C(=O)C(C)CC=C(C)C +107,10.829134521910392,10.829134521910392,0.3037037037037038,-1.057519212018428,0.3914555459730808,284.396,256.17199999999997,284.198759376,116,0,0.3068993006377255,-0.4812111218896121,0.4812111218896121,0.3068993006377255,0.95,1.55,2.1,16.373588433168035,10.008614498818508,2.1848571003519526,-2.0530861982924677,2.117071435770275,-2.164486781632719,5.773158974302318,-0.1476496796827933,2.3853379376815877,3.584664009325855,296.8519976342584,15.217332181807452,12.514042391361999,12.514042391361999,9.574586062669976,7.671123687527241,7.671123687527241,5.250126040843829,5.250126040843829,3.3318723481768733,3.3318723481768733,2.0798842775751267,2.0798842775751267,-1.32,18016.45744330903,18.68,12.70059785841761,11.752612557258736,121.43529141607401,10.213054789681411,0.0,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,57.600707150914445,19.26246486877803,0.0,12.338727669087403,19.802129157825057,11.938610575903699,0.0,0.0,5.917906046161393,71.13195342895074,0.0,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,22.15166536558511,9.589074368143644,5.917906046161393,71.13195342895074,12.152040213667762,0.0,0.0,0.0,74.6,17.856516622065094,9.589074368143644,0.0,6.4208216229260096,6.4208216229260096,12.841643245852019,38.524929737556064,6.076020106833881,6.076020106833881,6.923737199690624,10.213054789681411,0.0,0.0,21.3379665825585,17.47512421011297,0.0,-2.8994006943944157,0.0,13.54509877524682,2.2078777931427886,0.0,0.75,20,2,4,0,0,0,0,0,0,2,2,4,13,0,0,0,0,4.248900000000003,79.74560000000005,2,0,0,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,CCCCCCCCCC=CCC(CC(=O)O)C(=O)O +108,10.205485953640716,10.205485953640716,0.46287037037037027,0.46287037037037027,0.6213957760923504,162.232,148.11999999999998,162.104465068,64,0,0.11976794667677167,-0.30339148563323054,0.30339148563323054,0.11976794667677167,1.3333333333333333,2.0,2.5833333333333335,16.128772907015886,9.989342878360958,2.007161234273478,-2.0581240135773737,2.0911262639788872,-1.991706230512516,5.492221138900571,-0.10803483834621755,2.061213671178517,2.4633603639684996,228.01924532784767,8.811554787871634,7.36391373716434,7.36391373716434,5.825698502695489,4.302034394092964,4.302034394092964,3.1972633474701424,3.1972633474701424,1.925582606929463,1.925582606929463,1.2640620216680758,1.2640620216680758,-1.11,585.3846826146989,8.981827364554638,4.704288835350261,2.868476365519269,73.41763579152378,4.794537184071822,6.286160523129555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.255572541998674,17.9021791607844,6.4208216229260096,0.0,4.794537184071822,6.286160523129555,0.0,0.0,5.917906046161393,19.765380445542643,0.0,35.89528683400505,0.0,0.0,0.0,0.0,0.0,0.0,6.286160523129555,11.21535880699783,5.917906046161393,18.90801031431363,30.33183534230805,0.0,0.0,0.0,17.07,0.0,4.794537184071822,0.0,0.0,12.338727669087403,12.706982146055566,5.563451491696996,0.0,18.19910120538483,19.056471336613843,0.0,0.0,0.0,10.205485953640716,0.0,1.3118981481481482,0.46287037037037027,10.26629220206601,2.6548422146636432,2.098611111111111,0.0,0.36363636363636365,12,0,1,0,0,0,1,0,1,1,0,1,4,0,0,0,1,2.4542,49.991000000000035,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CC=O)CC1=CC=CC=C1 +109,1.564429012345679,1.564429012345679,1.1782407407407405,1.1782407407407405,0.4560693205277168,142.18200000000002,127.06199999999998,142.09113711,52,0,-0.02341520948992808,-0.11568665837799005,0.11568665837799005,0.02341520948992808,0.7777777777777778,1.2222222222222223,1.5555555555555556,31.079499122856518,9.987500987197226,2.2453850014038226,-2.335748438237942,2.453256934761143,-2.1986941900708805,7.394984360439299,0.482941370791464,1.8809080873082145,1.9627564027600146,80.74075768464921,6.104448006685086,5.897341225498536,6.897341225498536,4.449489742783179,4.210343431045078,5.365043969424329,3.422320836349818,5.3886473315386025,2.6817479518361096,4.779257531797426,2.1766426213104832,4.326472535571543,0.43,186.20990064351324,6.160248407637458,2.580198846893159,1.2911431443972452,59.19697382292472,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.580696994154163,12.841643245852019,37.00127539311065,0.0,0.0,0.0,8.580696994154163,0.0,0.0,0.0,49.84291863896267,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.580696994154163,11.317988901406613,0.0,0.0,38.524929737556064,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.898685895560774,38.524929737556064,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.356481481481481,0.0,0.0,9.345679012345679,0.0,1.353395061728395,1.0,9,0,0,0,2,2,0,0,0,0,0,1,0,0,2,2,2,2.769900000000002,43.59300000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2CCCC(C1)P2 +110,10.167916666666667,10.167916666666667,0.1331944444444444,-1.6127932098765438,0.5032208550692209,138.144,132.09599999999998,137.998679672,48,0,0.30464253108421174,-0.3935270155576667,0.3935270155576667,0.30464253108421174,1.875,2.625,2.875,32.22153736364108,10.418329271863813,2.21167530403971,-1.9461046085234799,2.059928048886047,-2.132109170894026,7.749173893198203,0.1369385341438914,2.1445810842143795,2.321094352378951,103.45654516950493,5.983127663125442,4.071770588918131,4.888267169845857,3.8256985026954884,2.157101741934893,3.157101741934893,1.3894496407244952,2.2258502813137495,0.7684441662940166,1.526277386751432,0.38124618107445113,1.0383292878844073,0.029999999999999978,92.21698662121833,6.154533001245329,2.5409029839693282,1.2540136313310188,49.27689026999525,5.106527394840706,6.103966387748303,0.0,0.0,0.0,11.361316488136412,8.366170865299415,0.0,4.208898492164469,0.0,0.0,0.0,0.0,13.213763929025836,17.681596752304593,11.361316488136412,0.0,0.0,0.0,6.103966387748303,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.633156203779315,19.727487353435826,0.0,0.0,0.0,0.0,0.0,0.0,55.760000000000005,17.465282875884714,4.208898492164469,0.0,13.213763929025836,0.0,0.0,0.0,0.0,0.0,8.366170865299415,5.106527394840706,19.12462962962963,-1.6127932098765438,0.0,8.344351851851853,0.0,0.0,0.0,-0.39274691358024727,0.09211419753086436,0.0,1.0,8,1,4,0,1,1,0,0,0,4,1,5,1,0,1,1,1,-1.0272,26.053199999999993,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(OS(=O)O1)CO +111,5.788657407407407,5.788657407407407,0.35532407407407374,0.35532407407407374,0.49773115225717374,128.219,112.091,128.131348512,54,0,0.007921569934003838,-0.32765156117828925,0.32765156117828925,0.007921569934003838,1.2222222222222223,1.8888888888888888,2.3333333333333335,14.724052367744896,9.838542376075116,2.2125152905874774,-2.2878968932592705,2.2047621508511432,-2.4018158716883873,4.810423700074891,0.30070464418741866,1.7965675742516067,2.3462271738277805,92.91694057588535,6.8533711511285205,6.008071689507773,6.008071689507773,4.198377302757663,3.7103434310450787,3.7103434310450787,3.2142706796846046,3.2142706796846046,2.2986160172372867,2.2986160172372867,1.3907879302011978,1.3907879302011978,-0.08,104.20091930659319,7.032107623318386,2.6692230079726134,1.6628135992868716,56.602853954705395,11.46733495432437,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.923737199690624,25.18037091493942,12.083681658295921,0.0,0.0,0.0,0.0,0.0,17.385241000485763,38.269883726764576,0.0,0.0,0.0,0.0,11.46733495432437,0.0,0.0,0.0,12.083681658295921,0.0,5.917906046161393,26.186202068468653,0.0,0.0,0.0,0.0,52.04,0.0,0.0,0.0,0.0,18.001587704457314,12.841643245852019,6.4208216229260096,0.0,0.0,6.923737199690624,11.46733495432437,0.0,0.0,0.0,0.0,11.496018518518518,0.6849999999999998,0.726805555555555,3.3872685185185185,2.2049074074074073,0.0,1.0,9,4,2,1,0,1,0,0,0,2,2,2,0,1,0,1,1,0.4610000000000001,38.96579999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CCC(CC1N)N +112,8.556157407407408,8.556157407407408,0.0,-0.10648148148148162,0.37712927316697353,188.09799999999998,172.97799999999998,187.05306946,64,0,0.10552567800163641,-1.0,1.0,0.10552567800163641,1.4,1.8,1.9,35.495769764632,10.37073817528361,2.1305652974320552,-2.249544194750276,1.997184584704876,-2.9960023845305948,6.203442018544894,-0.8695635566286868,1.6159591873687869,0.0,82.3072265502403,7.491563831562722,6.641919968581091,8.153777860618,3.954507021897173,3.0088107896972685,3.445246570169253,3.252754290739495,3.869967690587863,0.9439345591207979,1.2199607828577397,0.6520530293424105,1.0660923649478231,0.49999999999999994,53.32665318316997,13.115916955017301,5.189981096408317,8.5,73.78435998823839,21.996591413715308,5.3770878682057255,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,0.0,0.0,0.0,34.29465431845706,21.996591413715308,11.600939890232516,0.0,0.0,0.0,5.3770878682057255,34.29465431845706,0.0,0.0,0.0,12.407033161179976,0.0,0.0,11.600939890232516,49.261300439198116,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.23,0.0,0.0,0.0,24.391002993898617,0.0,11.027787263607198,0.0,0.0,21.143015948031568,0.0,16.70746728507322,0.8003240740740741,5.684274691358024,0.0,8.449675925925927,0.0,0.0,0.0,0.0,0.8701697530864199,6.140000000000001,1.0,10,1,2,0,0,0,0,0,0,1,1,4,3,0,0,0,0,-2.7036999999999973,39.626200000000004,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,C[N+](C)(C)CC(CO)Cl.[Cl-] +113,8.556157407407408,8.556157407407408,0.06654320987654327,-0.10648148148148162,0.45559913808812974,152.64499999999998,137.52499999999998,152.08366820009,56,0,0.10552567800163641,-0.39460089181554925,0.39460089181554925,0.10552567800163641,1.4444444444444444,1.8888888888888888,2.0,35.495744184682415,10.370738187479752,2.130562855466674,-2.249543978867845,1.9971830390098138,-2.4019769500418087,6.203441645752793,-0.8695635534528521,1.6159591873687869,3.4672610914541564,79.61727061434749,7.491563831562722,6.263955495571864,7.019884441590318,3.954507021897173,3.0088107896972685,3.445246570169253,3.252754290739495,3.869967690587863,0.9439345591207979,1.2199607828577397,0.6520530293424105,1.0660923649478231,0.20999999999999996,53.32665318316997,9.210000000000003,3.3962719742551775,6.0905403960057045,61.63126673568897,9.58955825253533,5.3770878682057255,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,0.0,0.0,0.0,34.29465431845706,9.58955825253533,11.600939890232516,0.0,0.0,0.0,5.3770878682057255,34.29465431845706,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,49.261300439198116,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.23,0.0,0.0,0.0,11.983969832718643,0.0,11.027787263607198,0.0,0.0,21.143015948031568,0.0,16.70746728507322,0.8003240740740741,5.684274691358024,0.0,8.449675925925927,0.0,0.0,0.0,0.0,0.8701697530864199,6.140000000000001,1.0,9,1,2,0,0,0,0,0,0,1,1,3,3,0,0,0,0,0.29229999999999984,39.626200000000004,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,C[N+](C)(C)CC(CO)Cl +114,11.572129472159233,11.572129472159233,0.11210779373477764,-0.7236720521541946,0.9112240794920278,284.355,264.19499999999994,284.14124449999997,110,0,0.3064276817744838,-0.48101675078921713,0.48101675078921713,0.3064276817744838,1.2380952380952381,2.0476190476190474,2.8095238095238093,16.49132339684176,9.902945428190646,2.2567228385867044,-2.1727047126135957,2.258821684232089,-2.2219547211844124,5.85782045233356,-0.14243360245570263,2.9964029107116428,1.8176137751730361,623.9009729223941,14.656489770562878,11.995396505067056,11.995396505067056,10.237183443017884,7.548697230061697,7.548697230061697,5.7482875832283815,5.7482875832283815,4.266889530552704,4.266889530552704,3.154976244806683,3.154976244806683,-1.8699999999999997,109326.756600225,14.083531974442574,6.269480569894606,3.2443890601871415,124.09607449462248,9.843390348640755,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,42.46456947923127,42.019186412330626,6.606881964512918,12.021872433909696,14.637927532712576,16.74175371688144,0.0,0.0,5.917906046161393,31.78725287945234,6.606881964512918,48.02802097092827,0.0,0.0,0.0,0.0,0.0,0.0,23.786681035053775,15.95222176079788,5.917906046161393,24.825916360475023,42.46456947923127,0.0,10.772448428929591,0.0,46.53,5.969305287951849,9.901064578912528,0.0,12.021872433909696,12.841643245852019,35.78442513099152,0.0,0.0,24.26546827384644,18.19910120538483,4.736862953800049,5.595446192365836,0.0,11.572129472159233,11.826095259091291,1.1097193877551024,-1.099684901738473,14.240372072829235,3.320135478765529,0.7691203721055814,0.0,0.3888888888888889,21,1,3,0,1,1,2,0,2,2,1,3,5,0,1,1,3,3.6522000000000014,82.36880000000005,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)C(=O)O +115,11.299389172335601,11.299389172335601,0.03998070987654345,-0.39863142479213853,0.705660714082253,231.33599999999998,206.13599999999997,231.18344366,96,0,0.4066554899352327,-0.4488899541113692,0.4488899541113692,0.4066554899352327,1.5,2.125,2.5625,16.54872363049456,9.875922949018625,2.2391655185417862,-2.2566254052656403,2.221166050937533,-2.3377184222988268,5.665895813962204,0.04316328943212032,2.237379285159305,3.8761558479330733,206.44055370922374,12.604448006685086,10.876594351550049,10.876594351550049,7.431669413113383,5.9474203634782725,5.9474203634782725,5.0696543585942395,5.0696543585942395,2.4416468466545305,2.4416468466545305,1.3786892077166581,1.3786892077166581,-0.77,2163.545768749048,15.229999999999999,7.494648188608471,6.665645355301882,98.37277755154692,15.160178952647087,6.606881964512918,0.0,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,34.11577042168851,12.338727669087403,11.959746875309355,6.606881964512918,14.637927532712578,6.093240070938415,0.0,5.316788604006331,11.332896515558172,40.53659204461451,19.75852033493841,0.0,0.0,0.0,5.316788604006331,4.794537184071822,0.0,0.0,30.95828780071753,4.736862953800049,11.332896515558172,40.53659204461451,0.0,0.0,0.0,0.0,58.56,6.093240070938415,9.901064578912528,0.0,18.628754398422615,12.462662452073968,12.841643245852019,0.0,0.0,27.694948798762496,5.316788604006331,4.736862953800049,5.090972222222223,0.0,11.299389172335601,11.913793724279834,-0.31555484693877567,0.4096456391198451,0.0,1.4158464296212316,8.93590765936004,0.0,0.9166666666666666,16,2,4,0,0,0,0,0,0,3,2,4,7,0,0,0,0,2.1673,64.28950000000005,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(C)(CO)COC(=O)NCC(C)C +116,11.25827806122449,11.25827806122449,0.022426697530864237,-0.45946475812547205,0.6571106449447728,229.31999999999996,206.13599999999997,229.167793596,94,0,0.40690471314630017,-0.44888364341191284,0.44888364341191284,0.40690471314630017,1.5625,2.1875,2.625,16.548715642263822,9.875928865086571,2.2385567979342156,-2.255577355057148,2.2210551164397785,-2.329659522616875,5.669709778377519,0.04372342161060478,2.237379285159305,3.91924956478587,240.41837197791884,12.604448006685086,10.50635086354697,10.50635086354697,7.431669413113383,5.591578315821705,5.591578315821705,4.60556683972814,4.60556683972814,2.321501526519657,2.321501526519657,1.3142888604484149,1.3142888604484149,-1.03,2163.545768749048,14.97,7.277466317602859,6.453043493509468,97.68317451936268,15.160178952647087,6.606881964512918,0.0,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,32.42033623597502,13.344558822616634,11.959746875309355,6.606881964512918,14.637927532712578,6.093240070938415,0.0,5.316788604006331,5.41499046939678,33.61285484492389,19.75852033493841,12.152040213667764,0.0,0.0,5.316788604006331,4.794537184071822,0.0,0.0,30.95828780071753,4.736862953800049,5.41499046939678,33.61285484492389,12.152040213667764,0.0,0.0,0.0,58.56,6.093240070938415,9.901064578912528,0.0,18.628754398422615,6.544756405912575,18.414747775921285,0.0,0.0,20.771211599071872,11.895724287604828,4.736862953800049,5.049861111111111,0.0,11.25827806122449,11.80014146090535,0.53278420781893,0.0,0.0,1.3233438576047705,10.118924634668684,0.0,0.75,16,2,4,0,0,0,0,0,0,3,2,4,7,0,0,0,0,2.0873999999999997,64.26550000000003,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(C)(CO)COC(=O)NCC(=C)C +117,11.131750283446712,11.131750283446712,0.04320294784580536,-0.3603906840513982,0.7360178669233663,203.28199999999998,182.11399999999998,203.152143532,84,0,0.4087476923507934,-0.4487552299510326,0.4487552299510326,0.4087476923507934,1.5,2.0714285714285716,2.4285714285714284,16.551984541881406,9.875907242659588,2.2425830909690085,-2.2630465476269577,2.223272956314549,-2.3195615197051627,5.6622527376309995,0.03303146278521058,2.142809926812148,4.003311799761269,182.20592425326385,11.19023444431199,9.539350896673833,9.539350896673833,6.448506165518989,4.898952132791779,4.898952132791779,4.167783899551359,4.167783899551359,2.1445282267354933,2.1445282267354933,1.1654906071110345,1.1654906071110345,-0.77,820.6962019690527,13.23,5.855297014686828,4.461634441593407,85.85286480934904,14.743300079491233,6.606881964512918,0.0,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,20.268296022307258,6.4208216229260096,19.510334434751158,6.606881964512918,14.637927532712578,6.093240070938415,0.0,4.899909730850478,5.41499046939678,26.689117645233267,27.309107894380215,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,43.40878509100981,4.736862953800049,5.41499046939678,26.689117645233267,0.0,0.0,0.0,0.0,49.77,0.0,4.794537184071822,0.0,24.72199446936103,0.0,12.841643245852019,4.899909730850478,14.09534396535438,13.847474399381248,0.0,9.843390348640755,5.039027777777778,0.0,12.51046060090703,9.162983749055178,-0.30513888888888885,0.0,0.0,1.4598308767951627,4.274820483749056,3.274682067271353,0.9,14,1,4,0,0,0,0,0,0,3,1,4,5,0,0,0,0,1.4833,55.13580000000004,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(C)(CO)COC(=O)N(C)C +118,11.666828388762912,11.666828388762912,0.05413833891377151,-1.0255513474931208,0.7184755995920937,295.33500000000004,274.167,295.141972772,116,0,0.4111337000692806,-0.47763923618915827,0.47763923618915827,0.4111337000692806,1.2857142857142858,1.9047619047619047,2.380952380952381,16.54885587637215,9.87591946737562,2.2408148438915347,-2.255624912519588,2.2260577835955244,-2.2983942669521715,5.892503868599545,0.04888439261150107,2.4594504508744675,2.515201091520728,485.34227352235854,15.880468888623982,12.2570002638962,12.2570002638962,9.89799590830217,6.780016292069712,6.780016292069712,5.302409501546428,5.302409501546428,3.1652493107217574,3.1652493107217574,1.8902743967004774,1.8902743967004774,-2.0799999999999996,34038.79424010263,16.972854122621566,7.636049382716052,5.430346661463207,123.29080126666095,14.94991774348146,6.606881964512918,0.0,0.0,0.0,12.062545358890265,5.316788604006331,9.589074368143644,0.0,0.0,20.268296022307258,30.686289896772447,11.102376744080342,12.170333456209914,24.538992111625106,17.749931633573826,0.0,0.0,5.41499046939678,26.689117645233267,18.530552533032168,29.828919765543436,0.0,0.0,5.316788604006331,10.481923458755384,0.0,0.0,35.48936407759751,4.736862953800049,5.41499046939678,37.04710632100208,24.26546827384644,0.0,0.0,0.0,95.86,17.477535828287046,14.69560176298435,0.0,18.777215420722833,5.687386274683562,12.841643245852019,24.26546827384644,0.0,13.847474399381248,5.316788604006331,9.843390348640755,5.105875614134543,0.0,22.372997033329824,20.618659771846687,0.1482532930399998,-1.0255513474931208,5.767590624212648,1.0109533212891308,3.917888356306952,0.0,0.4666666666666667,21,3,6,0,0,0,1,0,1,4,3,6,7,0,0,0,1,2.732,78.47280000000003,0,1,1,0,1,0,0,0,1,1,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(C)(CO)COC(=O)NC1=CC=C(C=C1)C(=O)O +119,11.16494850718065,11.16494850718065,0.009498456790123067,-0.5408073507180651,0.6741131375724444,227.30399999999997,206.13599999999997,227.152143532,92,0,0.40740787000308576,-0.4488599025615896,0.4488599025615896,0.40740787000308576,1.6875,2.3125,2.75,16.548751045723442,9.779406290397075,2.3060397510913226,-2.3208340662507254,2.28845112724346,-2.3703912879569393,5.6698037442055265,0.012793850868906676,2.3159184425813417,4.141711164448403,259.47971260168305,12.604448006685086,10.246837839553127,10.246837839553127,7.496547669111845,5.4474203634782725,5.4474203634782725,4.255250098993397,4.255250098993397,3.031083608586833,3.031083608586833,1.2411830573338514,1.2411830573338514,-1.21,2498.875999545268,14.79,7.127766415437616,4.53948480010295,97.3720029434062,15.160178952647087,6.606881964512918,0.0,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,6.423349895620259,33.11246754085353,5.917906046161393,5.41499046939678,13.151638370425493,14.637927532712578,6.093240070938415,0.0,5.316788604006331,11.332896515558172,27.19203322199788,19.75852033493841,0.0,0.0,12.343784214475903,5.316788604006331,4.794537184071822,0.0,0.0,30.95828780071753,4.736862953800049,23.676680730034075,27.19203322199788,0.0,0.0,0.0,0.0,58.56,11.508230540335195,9.901064578912528,0.0,25.676426381099805,0.0,6.4208216229260096,0.0,0.0,20.771211599071872,11.237222922861974,11.160212849420308,5.0175,0.0,11.16494850718065,11.738761180398086,-0.40056228741496613,2.5582109525909127,0.0,5.37661528500927,6.294526362236049,0.0,0.75,16,2,4,0,0,0,0,0,0,3,2,4,6,0,0,0,0,1.3905,62.831500000000034,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,CCC(C)C(C)(CO)COC(=O)NCC#C +120,11.180415328168305,11.180415328168305,0.07232638888888898,-0.3978949357520787,0.6736629271925803,231.33599999999998,206.13599999999997,231.18344366,96,0,0.40663656529371933,-0.44887910072969917,0.44887910072969917,0.40663656529371933,1.375,2.0625,2.5,16.548740136668698,9.816868414533694,2.2810675007941708,-2.295065732435243,2.2820107806712016,-2.34293944791819,5.664948653643344,0.02740797314418434,2.3070256264357827,4.143653174194671,190.7028942458906,12.441311299868556,10.713457644733518,10.713457644733518,7.636487537236638,6.152238487601526,6.152238487601526,4.221683363244955,4.221683363244955,2.976633981243016,2.976633981243016,1.5532970205990344,1.5532970205990344,-0.77,2786.8869567344254,15.229999999999999,8.389846857021977,5.351237049169955,98.37277755154693,15.160178952647087,6.606881964512918,0.0,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,26.689117645233267,19.765380445542643,11.959746875309355,6.606881964512918,14.637927532712578,6.093240070938415,0.0,5.316788604006331,5.41499046939678,46.4544980907759,19.75852033493841,0.0,0.0,0.0,5.316788604006331,4.794537184071822,0.0,0.0,30.95828780071753,4.736862953800049,5.41499046939678,46.4544980907759,0.0,0.0,0.0,0.0,58.56,6.093240070938415,9.901064578912528,0.0,12.021872433909698,13.151638370425493,25.683286491704038,0.0,0.0,13.847474399381248,12.240525803696954,4.736862953800049,5.116723356009071,0.0,11.180415328168305,12.013839049508693,-0.2628061224489797,0.0,0.0,3.4581301177878556,6.910364937641723,0.0,0.9166666666666666,16,2,4,0,0,0,0,0,0,3,2,4,8,0,0,0,0,2.3114,64.35950000000004,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(CC)(CO)COC(=O)NCC +121,11.474740488788107,11.474740488788107,0.04739890400604674,-0.5209027777777777,0.870727971019552,251.326,230.15799999999993,251.152143532,100,0,0.4087594393659268,-0.44838517465265637,0.44838517465265637,0.4087594393659268,1.3333333333333333,1.9444444444444444,2.388888888888889,16.55206159768911,9.794464391315588,2.3120435883091432,-2.3071170847872398,2.2759687960797095,-2.376302749457662,5.663886570392271,0.06590763850787601,2.409682008600314,2.8476202320287127,371.8853107857778,13.596011838247808,11.218995461435416,11.218995461435416,8.55367788104153,6.059635735314736,6.059635735314736,4.60703260803916,4.60703260803916,3.2026873103303775,3.2026873103303775,1.7589433856601921,1.7589433856601921,-1.5499999999999998,9792.947682951675,14.510790273556232,6.400759172821562,3.229593589098131,108.18007478661987,14.743300079491233,6.606881964512918,0.0,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,37.255572541998674,11.984273114623004,14.09534396535438,12.021872433909698,14.637927532712578,6.093240070938415,0.0,4.899909730850478,0.0,18.759549292013414,27.309107894380215,35.89528683400505,0.0,0.0,0.0,4.794537184071822,0.0,0.0,43.40878509100981,10.15185342319683,0.0,18.90801031431363,30.33183534230805,0.0,0.0,0.0,49.77,11.508230540335195,9.901064578912528,0.0,13.213763929025836,6.4208216229260096,5.563451491696996,4.899909730850478,14.09534396535438,37.255572541998674,0.0,4.736862953800049,5.232140022675737,0.0,12.85250598387503,9.676560846560847,0.4666491874527592,0.0,9.6586292202066,0.311125283446713,2.1130602796674225,3.2726625094482236,0.5,18,1,4,0,0,0,1,0,1,3,1,4,5,0,0,0,1,2.0248999999999997,70.53180000000005,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(CO)(COC(=O)N(C)C)C1=CC=CC=C1 +122,10.704534202569917,10.704534202569917,0.01407407407407435,-0.8163027263374485,0.6803656879758662,204.226,188.09799999999998,204.111006992,82,0,0.4063745137302266,-0.4492801820708974,0.4492801820708974,0.4063745137302266,1.3571428571428572,1.9285714285714286,2.357142857142857,16.55874478163571,10.112760658415562,2.1048219363207936,-2.1342730319537226,2.0342591336445506,-2.257578020324539,5.661997665594256,0.08912699414590707,2.168854775166163,3.676685637021952,195.7803006655144,10.974691494688164,8.409014043794347,8.409014043794347,6.595754112725151,4.364373637290302,4.364373637290302,2.7527752344705623,2.7527752344705623,1.69289884905905,1.69289884905905,0.7495063977153165,0.7495063977153165,-1.46,967.3092297241086,12.54,6.9927773717133315,6.100174904420686,82.73373336832785,20.524181988768614,0.0,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,6.923737199690624,6.4208216229260096,12.965578028838582,13.213763929025836,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.651573523323577,13.344558822616634,20.261435911703025,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,32.44791605357985,9.473725907600098,5.917906046161393,13.344558822616634,0.0,0.0,0.0,0.0,90.65,12.18648014187683,9.589074368143644,0.0,19.13166997518723,0.0,6.4208216229260096,7.04767198267719,0.0,6.923737199690624,10.05365155780638,10.470530430962235,9.382312216553288,0.0,20.998420256991686,2.3156871220710507,4.796321334089192,-0.01407407407407435,0.0,-0.5736132894515833,2.2862216553287986,1.4753914451583103,0.75,14,3,6,0,0,0,0,0,0,4,2,6,5,0,0,0,0,0.4639000000000001,49.72410000000002,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(COC(=O)N)COC(=O)NC +123,10.846756424792138,10.846756424792138,0.1347496220710509,-0.8244277263374482,0.7154038016488697,218.25299999999996,200.10899999999998,218.126657056,88,0,0.4063846266264861,-0.4489939559833565,0.4489939559833565,0.4063846266264861,1.3333333333333333,1.8666666666666667,2.2666666666666666,16.559976373838428,9.897091249779377,2.254881512154456,-2.258708352643474,2.2135766063727473,-2.3345406531847472,5.662812060778799,0.037705031521099296,2.226790485688298,4.059242978939881,232.15223395576248,11.897341225498538,9.33166377460472,9.33166377460472,6.931669413113383,4.700288937678534,4.700288937678534,3.5980569038568353,3.5980569038568353,2.1722917753610824,2.1722917753610824,0.8030979316665368,0.8030979316665368,-1.46,1367.2493582126149,13.540000000000001,6.104331970131401,5.768683730614232,89.09867548272446,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,13.847474399381248,6.4208216229260096,12.46266245207397,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,20.268296022307258,20.261435911703025,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,32.44791605357985,9.473725907600098,5.41499046939678,20.268296022307258,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,13.213763929025836,6.4208216229260096,0.0,7.04767198267719,0.0,13.847474399381248,5.316788604006331,15.207393384762284,9.588330735071807,0.0,21.28286470143613,2.332909344293273,4.45396022297808,0.0,0.0,-0.624585511673805,4.072147581254724,1.477706259973125,0.7777777777777778,15,3,6,0,0,0,0,0,0,4,2,6,5,0,0,0,0,0.8540000000000003,54.341100000000026,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)(COC(=O)N)COC(=O)NC +124,11.07800642479214,11.07800642479214,0.13714120370370386,-0.8215882201646088,0.7205140095473999,232.27999999999994,212.11999999999998,232.14230712,94,0,0.4066371011762937,-0.44899395598334496,0.44899395598334496,0.4066371011762937,1.25,1.8125,2.25,16.560092711218918,9.8970761573683,2.2560152892070167,-2.2601452097565993,2.2139294177722357,-2.342396515411149,5.6663315352477515,0.03726745936507408,2.240485010667588,4.047372222465986,244.97352853986254,12.604448006685086,10.038770555791269,10.038770555791269,7.431669413113383,5.260949109458355,5.260949109458355,3.878386989746746,3.878386989746746,2.2892818927231944,2.2892818927231944,0.9262977516232229,0.9262977516232229,-1.46,2175.510945358228,14.539999999999997,6.920772276172138,6.104331970131401,95.46361759712107,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,13.847474399381248,13.344558822616634,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,27.19203322199788,19.75852033493841,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,5.41499046939678,27.19203322199788,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,13.213763929025836,12.965578028838586,0.0,0.0,6.923737199690624,13.847474399381248,5.316788604006331,15.207393384762284,9.705911753590325,0.0,21.560437015485718,2.5134648998488283,4.4740719150378245,0.0,0.0,-0.5846322016460902,6.4140799510167295,0.0,0.8,16,3,6,0,0,0,0,0,0,4,2,6,6,0,0,0,0,1.2441000000000004,58.95810000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)(COC(=O)N)COC(=O)NCC +125,11.236895313681028,11.236895313681028,0.138780864197531,-0.8193430411012479,0.7139638375855669,246.30699999999993,224.13099999999997,246.157957184,100,0,0.4066466169208738,-0.44899395598334496,0.44899395598334496,0.4066466169208738,1.2352941176470589,1.8235294117647058,2.2941176470588234,16.560107102399694,9.897071495046262,2.256501954280302,-2.260708687927381,2.2141555124364247,-2.3448470644369306,5.666840394666912,0.037144925908942285,2.309485761887258,4.01213978296487,257.85598583958233,13.311554787871634,10.745877336977816,10.745877336977816,7.931669413113385,5.760949109458356,5.760949109458356,4.274833599153473,4.274833599153473,2.4875051974265574,2.4875051974265574,1.009022256941782,1.009022256941782,-1.46,3660.5349325913044,15.540000000000001,7.755008454270715,7.431907599375396,101.82855971151767,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,20.771211599071872,12.841643245852019,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,33.61285484492389,19.75852033493841,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,5.41499046939678,33.61285484492389,0.0,0.0,0.0,0.0,90.64999999999999,17.60147061127361,9.589074368143644,0.0,13.213763929025836,12.965578028838586,6.4208216229260096,0.0,0.0,20.771211599071872,5.316788604006331,15.207393384762284,9.788751259763165,0.0,21.758180358001788,2.600270455404384,4.490578366964324,0.0,0.0,0.28928450093944336,6.65626839226023,0.0,0.8181818181818182,17,3,6,0,0,0,0,0,0,4,2,6,7,0,0,0,0,1.6341999999999999,63.575100000000035,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCNC(=O)OCC(C)(CC)COC(=O)N +126,11.288423091458807,11.288423091458807,0.025233554841689543,-0.8228639403292182,0.7448611793034995,246.30699999999996,224.13099999999997,246.157957184,100,0,0.40684503618353335,-0.4489939559833359,0.4489939559833359,0.40684503618353335,1.2941176470588236,1.8235294117647058,2.235294117647059,16.5602236305391,9.89704504892403,2.258352099455785,-2.263393986604693,2.21461135423622,-2.362971924986504,5.6706100125936345,0.03651747630597592,2.226175245444297,4.101958764396234,268.1970456130728,13.474691494688164,10.909014043794347,10.909014043794347,7.7875114607699505,5.6436646106526,5.6436646106526,4.647095009533494,4.647095009533494,2.3746938949217222,2.3746938949217222,1.008298075080016,1.008298075080016,-1.46,2956.3607259500263,15.540000000000001,6.981562278359274,7.431907599375396,101.82855971151767,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,13.847474399381248,20.268296022307258,11.45683129854474,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,40.15761125083647,13.213763929025836,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.442084900050627,9.473725907600098,5.41499046939678,34.11577042168851,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,19.255604758173796,6.4208216229260096,0.0,0.0,0.0,27.694948798762496,5.316788604006331,15.207393384762284,9.797451105442178,0.0,21.813842662868637,2.6106871220710506,4.481591014504975,0.0,0.025233554841689543,-0.5926338760812968,7.780495083019433,0.0,0.8181818181818182,17,3,6,0,0,0,0,0,0,4,2,6,6,0,0,0,0,1.6326,63.553100000000036,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)(COC(=O)N)COC(=O)NC(C)C +127,11.141339758125472,11.141339758125472,0.09846450617283975,-0.8458719667210823,0.6756442175220987,242.27499999999995,224.13099999999997,242.126657056,96,0,0.407408404615765,-0.4489939559833166,0.4489939559833166,0.407408404615765,1.411764705882353,2.0,2.4705882352941178,16.56009993179288,9.897075250232579,2.2564806556631143,-2.2598544290459315,2.213959303760533,-2.3439901505708205,5.671000698695215,0.0374373278259176,2.309485761887258,4.064550505471614,311.0835167359049,13.311554787871634,10.116120824980895,10.116120824980895,7.931669413113383,5.196070853459895,5.196070853459895,3.905734439682041,3.905734439682041,2.3029556176908414,2.3029556176908414,0.9051600042825025,0.9051600042825025,-1.9,3660.5349325913044,15.1,7.3859192332346355,7.059885092849081,100.82778510337695,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,6.423349895620259,19.767908718236892,6.4208216229260096,5.41499046939678,6.544756405912575,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,20.268296022307258,19.75852033493841,0.0,0.0,12.343784214475903,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,17.758774683872684,20.268296022307258,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,19.75852033493841,6.4208216229260096,0.0,0.0,0.0,13.847474399381248,11.237222922861974,21.630743280382543,9.660850025195263,0.0,21.640471450747427,2.364159344293273,4.416766852000213,2.2520075321604,0.0,4.202100012072732,4.046978116864029,0.0,0.6363636363636364,17,3,6,0,0,0,0,0,0,4,2,6,6,0,0,0,0,0.8574000000000004,62.11710000000002,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,CCC(C)(COC(=O)N)COC(=O)NCC#C +128,11.352825018896446,11.352825018896446,0.13995370370370375,-0.8175256245111042,0.6531394945818357,260.33399999999995,236.14199999999997,260.173607248,106,0,0.40664677954761025,-0.44899395598334496,0.44899395598334496,0.40664677954761025,1.2222222222222223,1.8333333333333333,2.3333333333333335,16.56011181282202,9.897067973068044,2.2567333051456804,-2.2609351767141717,2.214332761687219,-2.3455007208677707,5.6669281951469435,0.03711901131233756,2.3416270579922522,3.964116929160582,270.8030251341351,14.018661569058182,11.452984118164364,11.452984118164364,8.431669413113385,6.260949109458356,6.260949109458356,4.628386989746747,4.628386989746747,2.7678352833164683,2.7678352833164683,1.1491872998867374,1.1491872998867374,-1.46,5985.198760228197,16.54,8.60460044692199,7.755008454270715,108.19350182591428,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,27.19203322199788,12.841643245852019,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,40.0336764678499,19.75852033493841,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,5.41499046939678,40.0336764678499,0.0,0.0,0.0,0.0,90.64999999999999,17.60147061127361,9.589074368143644,0.0,13.213763929025836,12.965578028838586,12.841643245852019,0.0,0.0,20.771211599071872,5.316788604006331,15.207393384762284,9.85064908776489,0.0,21.907168084255993,2.651520455404384,4.5044381494539145,0.0,0.0,1.3857603866908967,6.783797169763252,0.0,0.8333333333333334,18,3,6,0,0,0,0,0,0,4,2,6,8,0,0,0,0,2.0243,68.19210000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,CCCCNC(=O)OCC(C)(CC)COC(=O)N +129,11.166335506424792,11.166335506424792,0.14839120370370384,-0.8145020523641555,0.7139638375855669,246.30699999999996,224.13099999999994,246.157957184,100,0,0.4066371025621444,-0.44899376515076916,0.44899376515076916,0.4066371025621444,1.2352941176470589,1.8235294117647058,2.2941176470588234,16.56010472980882,9.874191236124,2.2679477460617083,-2.271971902695538,2.238042756724012,-2.3465315707885313,5.666360310528236,0.033974820821821364,2.249688447217444,4.188530775870256,257.85598583958233,13.311554787871634,10.745877336977816,10.745877336977816,7.931669413113383,5.760949109458355,5.760949109458355,4.274833599153472,4.274833599153472,2.289281892723194,2.289281892723194,1.4700645642819714,1.4700645642819714,-1.46,3426.275505112167,15.540000000000001,7.755008454270715,7.431907599375396,101.8285597115177,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,20.268296022307258,13.344558822616634,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,33.61285484492389,19.75852033493841,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,5.41499046939678,33.61285484492389,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,13.213763929025836,6.544756405912575,12.841643245852019,0.0,0.0,20.771211599071872,5.316788604006331,15.207393384762284,9.82924508692366,0.0,21.737095178751023,2.5314814814814817,4.524206552226032,0.0,0.0,0.3991618900646676,6.562143143886471,0.0,0.8181818181818182,17,3,6,0,0,0,0,0,0,4,2,6,7,0,0,0,0,1.6342000000000003,63.57510000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(C)(COC(=O)N)COC(=O)NCC +130,11.277446617535903,11.277446617535903,0.12987268518518524,-0.8255213361107121,0.6493758306272155,258.318,236.14199999999994,258.157957184,104,0,0.40689624504688504,-0.44899376515075956,0.44899376515075956,0.40689624504688504,1.3888888888888888,2.0,2.5,16.5601138546441,9.874190037478279,2.2682255405828062,-2.2720650572041277,2.2381378981864173,-2.3474551794893435,5.669287539120735,0.03409921974342407,2.318400012799227,4.190728488192303,293.8019977347069,14.018661569058182,11.03033438735399,11.03033438735399,8.431669413113383,5.870338909199535,5.870338909199535,4.4140794883869425,4.4140794883869425,2.3589048373399293,2.3589048373399293,1.4812291139666016,1.4812291139666016,-1.7199999999999998,5763.542431818878,16.28,8.382348444413836,7.53653941364335,107.50389879373006,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,6.578935683598497,26.344316129141138,6.4208216229260096,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,26.689117645233267,19.75852033493841,12.654955790432378,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,5.41499046939678,26.689117645233267,12.654955790432378,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,13.213763929025836,6.544756405912575,12.841643245852019,0.0,6.076020106833881,13.847474399381248,11.895724287604828,15.207393384762284,9.848133975812548,0.0,21.875984067639912,2.5002314814814817,4.503807246670477,0.0,0.0,1.8595249582334719,7.995651603495444,0.0,0.6666666666666666,18,3,6,0,0,0,0,0,0,4,2,6,8,0,0,0,0,1.8003,68.09810000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(C)(COC(=O)N)COC(=O)NCC=C +131,11.229668839758125,11.229668839758125,0.10971450617283973,-0.8387857989206291,0.6705284112234801,256.30199999999996,236.14199999999994,256.14230712,102,0,0.4074084060016142,-0.44899376515074074,0.44899376515074074,0.4074084060016142,1.3888888888888888,2.0,2.5,16.560111956596614,9.87419059732257,2.26836884899334,-2.271711415961274,2.2380705769258813,-2.3480195571596596,5.671028611438185,0.03413891486475516,2.318400012799227,4.203380294381064,324.52932501298085,14.018661569058182,10.823227606167443,10.823227606167443,8.431669413113383,5.696070853459895,5.696070853459895,4.302181049088767,4.302181049088767,2.302955617690841,2.302955617690841,1.448926816941251,1.448926816941251,-1.9,5763.542431818878,16.100000000000005,8.229026068364355,7.38591923323464,107.19272721777358,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,6.423349895620259,26.188730341162902,6.4208216229260096,5.41499046939678,6.544756405912575,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,26.689117645233267,19.75852033493841,0.0,0.0,12.343784214475903,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,17.758774683872684,26.689117645233267,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,19.75852033493841,0.0,12.841643245852019,0.0,0.0,13.847474399381248,11.237222922861974,21.630743280382543,9.784183358528598,0.0,21.817129614012728,2.382175925925926,4.4669014891884204,2.263180371666573,0.0,5.17625018989715,4.1935123841139355,0.0,0.6666666666666666,18,3,6,0,0,0,0,0,0,4,2,6,7,0,0,0,0,1.2475000000000003,66.73410000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,CCCC(C)(COC(=O)N)COC(=O)NCC#C +132,11.429668839758126,11.429668839758126,0.12890817901234564,-0.8249428237140177,0.6625500955988041,272.34499999999997,248.15299999999993,272.173607248,110,0,0.40690542378442585,-0.44899376515075956,0.44899376515075956,0.40690542378442585,1.3157894736842106,1.894736842105263,2.3684210526315788,16.56012915877807,9.874184970974069,2.2688395105322767,-2.2727473266529095,2.2384368176044838,-2.3504416908347934,5.67104713775065,0.03404326250960603,2.318298968594048,4.21199637915196,330.60490641959393,14.88890505706126,11.952984118164364,11.952984118164364,8.78751146076995,6.260949109458356,6.260949109458356,5.055163685043383,5.055163685043383,2.502670240371512,2.502670240371512,1.5487841282815866,1.5487841282815866,-1.7199999999999998,7995.813142680871,17.280000000000005,8.39378540335802,8.930931457791706,113.86884090812667,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,32.42033623597502,13.344558822616634,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,33.61285484492389,19.75852033493841,12.152040213667764,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,5.41499046939678,33.61285484492389,12.152040213667764,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,13.213763929025836,6.544756405912575,18.414747775921285,0.0,0.0,20.771211599071872,11.895724287604828,15.207393384762284,9.922249202149995,0.0,22.065683333020996,2.5685185185185184,5.353805019418745,0.0,0.0,0.3075199870275629,10.032223939864181,0.0,0.6923076923076923,19,3,6,0,0,0,0,0,0,4,2,6,8,0,0,0,0,2.1904000000000003,72.71510000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(C)(COC(=O)N)COC(=O)NCC(=C)C +133,11.343565759637187,11.343565759637187,0.1260493827160496,-0.8219356336938402,0.7308323885650982,260.33399999999995,236.14199999999997,260.173607248,106,0,0.40664679227228784,-0.4489827570088762,0.4489827570088762,0.40664679227228784,1.2777777777777777,1.8333333333333333,2.2777777777777777,16.560205616351894,9.805318588884843,2.314557860787921,-2.3159386142360248,2.2737515643687627,-2.383690534764703,5.666972769271437,0.01175672422524124,2.3049114530874184,4.253719451760027,281.25097565253355,14.181798275874712,11.616120824980895,11.616120824980895,8.314384914307627,6.1436646106526,6.1436646106526,4.919350781404853,4.919350781404853,2.9903411783853713,2.9903411783853713,1.1195027057605516,1.1195027057605516,-1.46,5229.844087055352,16.54,7.787157326668746,6.31830893054045,108.19350182591428,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,27.694948798762496,12.338727669087403,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,17.066563992720358,34.11577042168851,19.75852033493841,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,11.332896515558172,34.11577042168851,0.0,0.0,0.0,0.0,90.64999999999999,17.60147061127361,9.589074368143644,0.0,19.13166997518723,6.544756405912575,6.4208216229260096,0.0,0.0,27.694948798762496,5.316788604006331,15.207393384762284,9.929584593096498,0.0,21.971521249914105,2.615104166666667,4.4943576564579,0.1766899460401441,0.0,-0.4291298509124075,8.65853890540376,0.0,0.8333333333333334,18,3,6,0,0,0,0,0,0,4,2,6,7,0,0,0,0,1.8801999999999996,68.12210000000005,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCNC(=O)OCC(C)(COC(=O)N)C(C)C +134,11.395093537414965,11.395093537414965,0.018218248719240382,-0.8254565329218109,0.7624662155941714,260.334,236.14199999999994,260.173607248,106,0,0.4068452115347881,-0.4489827570088671,0.4489827570088671,0.4068452115347881,1.1666666666666667,1.6666666666666667,2.0555555555555554,16.560322138332893,9.805305819810167,2.315632351468061,-2.3173383018120677,2.2740401300700452,-2.3938207519265724,5.670736680385298,0.011278894689318008,2.219936531221353,4.342635419491638,291.8019977347069,14.344934982691244,11.779257531797427,11.779257531797427,8.170226961964193,6.026380111846843,6.026380111846843,5.291612191784875,5.291612191784875,2.877529875880536,2.877529875880536,1.1187785238987853,1.1187785238987853,-1.46,4220.099345851791,16.54,7.080899486089234,6.31830893054045,108.19350182591427,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,20.771211599071872,19.76538044554264,11.45683129854474,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,17.066563992720358,40.660526827601075,13.213763929025836,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.442084900050627,9.473725907600098,11.332896515558172,34.61868599845312,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,25.17351080433519,0.0,0.0,0.0,0.0,34.61868599845312,5.316788604006331,15.207393384762284,9.938284438775511,0.0,22.027183554780954,2.6255208333333333,4.48537030399855,0.17009259259259246,0.018218248719240382,-1.3014287551440331,9.78675878294385,0.0,0.8333333333333334,18,3,6,0,0,0,0,0,0,4,2,6,6,0,0,0,0,1.8786,68.10010000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)C(C)(COC(=O)N)COC(=O)NC(C)C +135,11.248010204081632,11.248010204081632,0.08573302469135835,-0.848464559313675,0.69620946037399,256.30199999999996,236.14199999999994,256.14230712,102,0,0.4074085799665631,-0.44898275700884765,0.44898275700884765,0.4074085799665631,1.3888888888888888,1.9444444444444444,2.388888888888889,16.560198437991385,9.805320387118629,2.314554594043302,-2.3154688046239507,2.273624495471726,-2.3832405793352747,5.671127225819151,0.011978841707805957,2.3049114530874184,4.3056304740357385,335.4593368906388,14.181798275874714,10.986364312983975,10.986364312983975,8.314384914307626,5.578786354654139,5.578786354654139,4.550251621933421,4.550251621933421,2.8057915986496553,2.8057915986496553,1.015640453101272,1.015640453101272,-1.9,5229.844087055352,16.100000000000005,7.430585876587214,5.9892106631024005,107.19272721777355,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,6.423349895620259,26.691645917927517,5.917906046161393,5.41499046939678,6.544756405912575,19.06280027574374,12.18648014187683,0.0,5.316788604006331,17.066563992720358,20.771211599071872,19.75852033493841,0.0,0.0,12.343784214475903,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,23.676680730034075,20.771211599071872,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,25.676426381099805,0.0,0.0,0.0,0.0,20.771211599071872,11.237222922861974,21.630743280382543,9.801683358528596,0.0,21.853812342659744,2.3789930555555556,4.420546141493787,2.3971581263486925,0.0,3.549628304253801,6.01484533782649,0.0,0.6666666666666666,18,3,6,0,0,0,0,0,0,4,2,6,6,0,0,0,0,1.1034000000000004,66.66410000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,CC(C)C(C)(COC(=O)N)COC(=O)NCC#C +136,11.459495464852608,11.459495464852608,0.12722222222222235,-0.8201182171036965,0.6641869309043945,274.361,248.15299999999996,274.189257312,112,0,0.40664695489902425,-0.4489827570088762,0.4489827570088762,0.40664695489902425,1.263157894736842,1.8421052631578947,2.3157894736842106,16.560210343430835,9.805317276162842,2.3146995144207274,-2.3160412908280454,2.2738675163432585,-2.384023203863423,5.667060693620333,0.011738298407773672,2.336912422093757,4.191988208372088,294.3678041369931,14.88890505706126,12.323227606167443,12.323227606167443,8.814384914307627,6.6436646106526,6.6436646106526,5.272904171998127,5.272904171998127,3.270671264275282,3.270671264275282,1.2596677487055066,1.2596677487055066,-1.46,8550.762552441058,17.54,8.608869732543974,7.536555823675414,114.5584439403109,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,34.11577042168851,12.338727669087403,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,17.066563992720358,40.53659204461451,19.75852033493841,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,11.332896515558172,40.53659204461451,0.0,0.0,0.0,0.0,90.64999999999999,17.60147061127361,9.589074368143644,0.0,19.13166997518723,6.544756405912575,12.841643245852019,0.0,0.0,27.694948798762496,5.316788604006331,15.207393384762284,9.991482421098222,0.0,22.120508976168317,2.666354166666667,4.50821743894749,0.17619611887965037,0.0,0.6632308085015972,8.790676736404723,0.0,0.8461538461538461,19,3,6,0,0,0,0,0,0,4,2,6,8,0,0,0,0,2.2703000000000007,72.73910000000005,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,CCCCNC(=O)OCC(C)(COC(=O)N)C(C)C +137,11.00462640148652,11.00462640148652,0.15211073318216206,-0.812345810237675,0.7139638375855669,246.30699999999996,224.13099999999997,246.157957184,100,0,0.40638462801762115,-0.44899376362361687,0.44899376362361687,0.40638462801762115,1.2941176470588236,1.8823529411764706,2.3529411764705883,16.55999274087991,9.8651759190792,2.2708835976796546,-2.2750467916955186,2.2485183106149615,-2.340320942249411,5.662852667020502,0.03357580006153063,2.3094282154316716,4.262993311476788,257.85598583958233,13.311554787871634,10.745877336977816,10.745877336977816,7.931669413113383,5.700288937678534,5.700288937678534,4.348056903856835,4.348056903856835,2.4526218612509934,2.4526218612509934,1.3468647443252852,1.3468647443252852,-1.46,3641.9682957357463,15.540000000000001,7.755008454270715,7.431907599375396,101.82855971151767,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,26.689117645233267,6.4208216229260096,12.46266245207397,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,33.10993926815928,20.261435911703025,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,32.44791605357985,9.473725907600098,5.41499046939678,33.10993926815928,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,13.213763929025836,0.0,19.26246486877803,7.04767198267719,0.0,6.923737199690624,12.240525803696954,15.207393384762284,9.800666335978836,0.0,21.598604654824893,2.3649112654320987,4.537848718190981,0.0,0.0,1.4812862444360464,4.308324514991181,1.4916915994792979,0.8181818181818182,17,3,6,0,0,0,0,0,0,4,2,6,7,0,0,0,0,1.6341999999999999,63.57510000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(C)(COC(=O)N)COC(=O)NC +138,11.235876401486522,11.235876401486522,0.15450231481481502,-0.8095063040648356,0.6982011448880704,260.33399999999995,236.14199999999997,260.173607248,106,0,0.40663710256742835,-0.44899376362360527,0.44899376362360527,0.40663710256742835,1.2222222222222223,1.8333333333333333,2.3333333333333335,16.560109116852367,9.865164158888312,2.271876044756828,-2.27623341164962,2.248796055139745,-2.34756711951881,5.666370850827532,0.03315733665037292,2.321924167700545,4.262737326702373,270.8030251341351,14.018661569058182,11.452984118164364,11.452984118164364,8.431669413113383,6.260949109458355,6.260949109458355,4.628386989746746,4.628386989746746,2.5696119786131053,2.5696119786131053,1.4700645642819714,1.4700645642819714,-1.46,5790.87887424516,16.54,8.60460044692199,7.755008454270715,108.19350182591428,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,26.689117645233267,13.344558822616634,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,40.0336764678499,19.75852033493841,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,5.41499046939678,40.0336764678499,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,13.213763929025836,6.544756405912575,19.26246486877803,0.0,0.0,13.847474399381248,12.240525803696954,15.207393384762284,9.918247354497353,0.0,21.876176968874482,2.5454668209876545,4.557960410250724,0.0,0.0,1.5240520544637608,6.66142972425936,0.0,0.8333333333333334,18,3,6,0,0,0,0,0,0,4,2,6,8,0,0,0,0,2.0243,68.19210000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(C)(COC(=O)N)COC(=O)NCC +139,11.39476529037541,11.39476529037541,0.15614197530864216,-0.8072611250014747,0.6751749131262451,274.361,248.15299999999996,274.189257312,112,0,0.4066466183120084,-0.44899376362360527,0.44899376362360527,0.4066466183120084,1.1578947368421053,1.7894736842105263,2.3157894736842106,16.56012352379527,9.865160902444382,2.2723016101159397,-2.276683360484012,2.2489751100297757,-2.3498105070901207,5.666879793022757,0.033041039938062094,2.383572179219465,4.234987684861805,283.8167820548198,14.72576835024473,12.160090899350912,12.160090899350912,8.931669413113383,6.760949109458355,6.760949109458355,5.024833599153472,5.024833599153472,2.7678352833164683,2.7678352833164683,1.5527890696005306,1.5527890696005306,-1.46,9703.522341602442,17.54,9.467529251589744,9.158307039388012,114.5584439403109,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,33.61285484492389,12.841643245852019,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,46.454498090775914,19.75852033493841,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,5.41499046939678,46.454498090775914,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,13.213763929025836,6.544756405912575,25.683286491704038,0.0,0.0,13.847474399381248,12.240525803696954,15.207393384762284,10.001086860670194,0.0,22.07392031139055,2.63227237654321,4.574466862177225,0.0,0.0,2.402049973251723,6.899536949300433,0.0,0.8461538461538461,19,3,6,0,0,0,0,0,0,4,2,6,9,0,0,0,0,2.4144000000000005,72.80910000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(C)(COC(=O)N)COC(=O)NCCC +140,11.299209734819854,11.299209734819854,0.113386453346771,-0.8337900506213092,0.6558631055210852,270.32899999999995,248.15299999999996,270.157957184,108,0,0.4074084060068981,-0.4489937636235769,0.4489937636235769,0.4074084060068981,1.368421052631579,2.0,2.526315789473684,16.56011634749643,9.86516354949282,2.272283691767228,-2.2759854029171898,2.248823553793015,-2.3490283732072124,5.671039093597877,0.03331958721023774,2.383572179219465,4.281256145327685,338.02514329292495,14.72576835024473,11.53033438735399,11.53033438735399,8.931669413113383,6.196070853459895,6.196070853459895,4.65573443968204,4.65573443968204,2.5832857035807524,2.5832857035807524,1.448926816941251,1.448926816941251,-1.9,9703.522341602442,17.1,9.086312219994557,8.773994682163318,113.55766933217016,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,6.423349895620259,32.60955196408891,6.4208216229260096,5.41499046939678,6.544756405912575,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,33.10993926815928,19.75852033493841,0.0,0.0,12.343784214475903,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,17.758774683872684,33.10993926815928,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,19.75852033493841,0.0,19.26246486877803,0.0,0.0,6.923737199690624,18.1609601225526,21.630743280382543,9.873185626102293,0.0,21.95621140413619,2.3961612654320987,4.500655347213113,2.2723126030715317,0.0,6.293500317565298,4.291306769812813,0.0,0.6923076923076923,19,3,6,0,0,0,0,0,0,4,2,6,8,0,0,0,0,1.6376,71.35110000000005,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,CCCCC(C)(COC(=O)N)COC(=O)NCC#C +141,11.510694995590828,11.510694995590828,0.15731481481481513,-0.8054437084113311,0.6046675723182338,288.38800000000003,260.164,288.204907376,118,0,0.40664678093874485,-0.44899376362360527,0.44899376362360527,0.40664678093874485,1.1,1.7,2.25,16.56012824356293,9.865158402680944,2.2725060858606287,-2.276859433742872,2.2491158880709965,-2.350406083030771,5.666967706644281,0.033016481942340324,2.4128118948603885,4.190500562628011,296.89849070633994,15.432875131431278,12.86719768053746,12.86719768053746,9.431669413113383,7.260949109458355,7.260949109458355,5.378386989746746,5.378386989746746,3.048165369206379,3.048165369206379,1.692954112545486,1.692954112545486,-1.46,15840.110089758451,18.540000000000003,10.342111163700537,9.467529251589744,120.9233860547075,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,40.0336764678499,12.841643245852019,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,52.87531971370193,19.75852033493841,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,5.41499046939678,52.87531971370193,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,13.213763929025836,6.544756405912575,32.10410811463005,0.0,0.0,6.923737199690624,19.16426300338758,15.207393384762284,10.062984688671918,0.0,22.222908037644757,2.68352237654321,4.5883266446668145,0.0,0.0,3.501581414558733,7.024010171247899,0.0,0.8571428571428571,20,3,6,0,0,0,0,0,0,4,2,6,10,0,0,0,0,2.804500000000001,77.42610000000006,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,CCCCC(C)(COC(=O)N)COC(=O)NCCCC +142,11.384117063492063,11.384117063492063,0.11714120370370384,-0.8281139287033044,0.6614871092388064,272.34499999999997,248.15299999999996,272.173607248,110,0,0.40689642040630714,-0.4489825651097818,0.4489825651097818,0.40689642040630714,1.4210526315789473,2.0,2.473684210526316,16.560213266512505,9.778158017155535,2.3306784356136627,-2.332641737102624,2.301699320017751,-2.39068597958541,5.669421906790106,0.005950984068760085,2.3900326617921808,4.4494984968927715,319.76507766358026,14.88890505706126,11.900577875357069,11.900577875357069,8.852389716768412,6.291059212854563,6.291059212854563,4.816745383606816,4.816745383606816,3.2699891087626063,3.2699891087626063,1.491926493484458,1.491926493484458,-1.7199999999999998,9211.185878547065,17.280000000000005,8.39378540335802,6.687756350544241,113.86884090812664,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,6.578935683598497,33.26805332883176,5.917906046161393,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,17.066563992720358,27.19203322199788,19.75852033493841,12.654955790432378,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,11.332896515558172,27.19203322199788,12.654955790432378,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,19.13166997518723,6.544756405912575,6.4208216229260096,0.0,6.076020106833881,20.771211599071872,11.895724287604828,15.207393384762284,9.988967309145881,0.0,22.089324959552233,2.5150651927437644,4.507586536164052,0.20745769295372463,0.0,1.0841082915668059,10.024156684540207,0.0,0.6923076923076923,19,3,6,0,0,0,0,0,0,4,2,6,8,0,0,0,0,2.0463,72.64510000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)C(C)(COC(=O)N)COC(=O)NCC=C +143,11.336339285714285,11.336339285714285,0.09698302469135833,-0.8413783915132214,0.6856885528826842,270.32899999999995,248.15299999999996,270.157957184,108,0,0.40740858136062225,-0.44898256510976287,0.44898256510976287,0.40740858136062225,1.4210526315789473,2.0,2.473684210526316,16.56021136615571,9.778158286290363,2.330765301812201,-2.332449959657917,2.3016555121529088,-2.3909797285933774,5.6711605089120996,0.005980504983423078,2.3900326617921808,4.462143195503385,351.0426046202901,14.88890505706126,11.69347109417052,11.69347109417052,8.852389716768412,6.116791157114924,6.116791157114924,4.704846944308639,4.704846944308639,3.214039889113518,3.214039889113518,1.4596241964591075,1.4596241964591075,-1.9,9211.185878547065,17.1,8.245459446104087,6.553594316250692,113.55766933217016,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,6.423349895620259,33.11246754085353,5.917906046161393,5.41499046939678,6.544756405912575,19.06280027574374,12.18648014187683,0.0,5.316788604006331,17.066563992720358,27.19203322199788,19.75852033493841,0.0,0.0,12.343784214475903,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,23.676680730034075,27.19203322199788,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,25.676426381099805,0.0,6.4208216229260096,0.0,0.0,20.771211599071872,11.237222922861974,21.630743280382543,9.92501669186193,0.0,22.030470505925052,2.3970096371882086,4.470680778681997,2.4592568917807913,0.0,4.440445148744888,6.193787012483801,0.0,0.6923076923076923,19,3,6,0,0,0,0,0,0,4,2,6,7,0,0,0,0,1.4935000000000003,71.28110000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,CCC(C)C(C)(COC(=O)N)COC(=O)NCC#C +144,11.552284895439659,11.552284895439659,0.03512345679012352,-0.8540827425373771,0.8060264196826644,294.35099999999994,272.175,294.157957184,116,0,0.4066581980775447,-0.44863442049155383,0.44863442049155383,0.4066581980775447,1.1904761904761905,1.8095238095238095,2.380952380952381,16.56016740247274,9.839669303461523,2.299642138767242,-2.283647888697395,2.2436276011793046,-2.3812109990457344,5.668991798042046,0.07771326117154159,2.494501266925884,2.7262861201550566,464.0012385812977,15.717332181807452,12.4255219017394,12.4255219017394,9.976180956856101,6.860972540201493,6.860972540201493,5.037305612344637,5.037305612344637,3.0448777223060737,3.0448777223060737,1.782193269024111,1.782193269024111,-2.2399999999999993,38455.23153092943,16.813304904051172,8.137475786940739,5.724221943542427,124.15576968878852,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,37.255572541998674,18.90801031431363,6.544756405912575,5.41499046939678,19.06280027574374,12.18648014187683,0.0,5.316788604006331,5.733667477162185,25.683286491704038,19.75852033493841,35.89528683400505,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,14.888716376996879,0.0,25.831747514004253,30.33183534230805,0.0,0.0,0.0,90.64999999999999,17.60147061127361,9.589074368143644,0.0,13.213763929025836,6.544756405912575,11.984273114623004,0.0,0.0,44.179309741689295,5.316788604006331,15.207393384762284,10.115809082892417,0.0,22.388959521519048,2.62764274691358,5.262930056096769,0.0,9.395840470256054,-0.5127646333377734,4.47158275565991,0.0,0.4666666666666667,21,3,6,0,0,0,1,0,1,4,2,6,7,0,0,0,1,2.1757999999999997,78.97110000000005,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCNC(=O)OCC(C)(COC(=O)N)C1=CC=CC=C1 +145,11.511023242630385,11.511023242630385,0.018005663685226603,-0.8147157921810704,0.7447011306261557,274.36100000000005,248.15299999999996,274.189257312,112,0,0.40684538579047264,-0.448971614091698,0.448971614091698,0.40684538579047264,1.1578947368421053,1.6842105263157894,2.0526315789473686,16.560411779692412,9.761374522767838,2.3496270930239818,-2.3480344529197104,2.319993670994338,-2.410435104445976,5.6708689511012595,-0.0038120256998521846,2.2774397963308086,4.576802639234241,305.01834215610506,15.05204176387779,12.486364312983973,12.486364312983973,8.730887133744016,6.587040283626664,6.587040283626664,5.353507811828719,5.353507811828719,3.3280010530238235,3.3280010530238235,1.6888754649131388,1.6888754649131388,-1.46,7415.3439768531125,17.54,7.861939739979166,6.3103202632732005,114.55844394031088,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,20.771211599071872,26.186202068468653,11.45683129854474,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,17.066563992720358,47.08134845052709,13.213763929025836,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.442084900050627,9.473725907600098,11.332896515558172,41.03950762137913,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,25.173510804335187,6.4208216229260096,0.0,0.0,0.0,34.61868599845312,5.316788604006331,15.207393384762284,10.120784438775512,0.0,22.259042965211798,2.649613803854875,4.581742186084719,0.1839814814814813,0.018005663685226603,-0.5647635057109267,10.001592966617318,0.0,0.8461538461538461,19,3,6,0,0,0,0,0,0,4,2,6,7,0,0,0,0,2.2687,72.71710000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(COC(=O)N)(COC(=O)NC(C)C)C(C)C +146,11.415139440035272,11.415139440035272,0.11577803497942396,-0.8230493098805682,0.633726484638147,284.35600000000005,260.164,284.173607248,114,0,0.40740858008749176,-0.44898263152863804,0.44898263152863804,0.40740858008749176,1.3,1.95,2.45,16.560205416652824,9.815409144425272,2.3085873145594897,-2.3087957828570214,2.2961083329634624,-2.366755655396175,5.671166926498637,0.01942335135374788,2.4436048435102795,4.518313518079418,351.57329118963696,15.432875131431278,12.237441168540538,12.237441168540538,9.492329584893206,6.756731025239716,6.756731025239716,4.698627658495492,4.698627658495492,3.175511409514508,3.175511409514508,1.7357754674917423,1.7357754674917423,-1.9,17244.519380652044,18.1,9.955955616450664,7.516146270551382,119.92261144656678,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,6.423349895620259,32.60955196408891,12.841643245852019,5.41499046939678,6.544756405912575,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,39.53076089108528,19.75852033493841,0.0,0.0,12.343784214475903,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,17.758774683872684,39.53076089108528,0.0,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,19.75852033493841,6.4208216229260096,19.26246486877803,0.0,0.0,6.923737199690624,18.1609601225526,21.630743280382543,10.055685626102292,0.0,22.188070814567027,2.4202542359536405,4.59702722929928,2.2862979425777046,0.0,7.093832107688755,4.442165377144635,0.0,0.7142857142857143,20,3,6,0,0,0,0,0,0,4,2,6,9,0,0,0,0,2.0277000000000003,75.96810000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,CCCCC(CC)(COC(=O)N)COC(=O)NCC#C +147,11.321666666666667,11.321666666666667,0.12794453892668178,-1.8176157407407407,0.488965104950842,202.20599999999996,188.09399999999997,202.084123548,80,0,0.3577206937603376,-0.4626875724549122,0.4626875724549122,0.3577206937603376,1.2142857142857142,1.7142857142857142,2.0,16.60421969222466,10.023525318340404,2.428971155684774,-2.229131301798918,2.142028394290267,-2.4695754003840404,6.065806539733244,-0.18149033465410136,2.0243304153620687,4.796751785871167,257.9279285382162,11.35337115112852,8.748348233505864,8.748348233505864,6.3412583678453025,4.2205267871729495,4.2205267871729495,2.903548385182407,2.903548385182407,1.6846261999473644,1.6846261999473644,0.8135275609259567,0.8135275609259567,-1.39,672.0776979002068,12.610000000000001,4.737221837812681,2.8292375468517066,82.37044470214745,9.473725907600098,0.0,5.783244946364939,0.0,5.601050810983688,11.938610575903699,9.589074368143644,4.794537184071822,0.0,0.0,0.0,20.771211599071872,6.923737199690624,6.606881964512918,23.85733745981556,17.72185552226864,0.0,0.0,0.0,33.29599960974618,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.929788297765242,23.85733745981556,0.0,27.694948798762496,0.0,0.0,0.0,0.0,69.67000000000002,23.322906333252327,14.383611552215466,0.0,6.606881964512918,0.0,6.923737199690624,13.847474399381248,6.923737199690624,0.0,9.473725907600098,0.0,9.282824074074075,0.0,33.15136904761905,0.0,-1.8176157407407407,-2.1068490173847314,0.0,0.0,5.24027163643235,0.0,0.6666666666666666,14,0,5,0,0,0,0,0,0,5,0,5,4,0,0,0,0,0.4602999999999997,47.48500000000003,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)C(C)(C(=O)C)OC(=O)C +148,12.852893203577727,12.852893203577727,0.08291076152683319,-2.353732048374905,0.5080996939781366,362.4660000000001,332.22600000000006,362.2093240599999,144,0,0.19083332501815337,-0.5078096511044378,0.5078096511044378,0.19083332501815337,1.1538461538461537,1.6923076923076923,2.1538461538461537,16.34881031508777,9.807795155401148,2.581674092824164,-2.268425298851874,2.415973891831148,-2.460253776847788,6.260132630901075,-0.1437212760874195,2.760818338496882,3.454879941300794,687.1899977918999,20.231686328639373,16.54989348270965,16.54989348270965,11.977192726663604,9.023965306994715,9.023965306994715,7.506323003386925,7.506323003386925,4.853984365103396,4.853984365103396,2.9161288359713535,2.9161288359713535,-2.0100000000000002,269466.9131106497,22.031684035014585,8.58273565617197,4.206768435773218,155.03648687020305,10.213054789681411,11.332269401725444,22.950785650078505,0.0,0.0,0.0,14.383611552215466,0.0,0.0,0.0,37.14572367318754,40.53659204461451,12.338727669087403,5.917906046161393,24.596666341896878,17.34973483909482,0.0,0.0,11.835812092322787,66.40593887790546,0.0,34.63051867553174,0.0,0.0,0.0,0.0,0.0,0.0,33.163840439759916,14.383611552215466,11.835812092322787,60.80488806692176,34.63051867553174,0.0,0.0,0.0,91.67,46.11886714412673,24.596666341896878,0.0,12.841643245852019,6.4208216229260096,11.146209060138535,0.0,25.99951461304901,27.694948798762496,0.0,0.0,0.0,0.0,38.138959094440246,21.659336734693877,-0.9748963658261989,-4.299847306206432,0.0,3.8132223464199475,10.746558829811896,0.0,0.5714285714285714,26,2,5,1,0,1,0,0,0,5,2,5,8,0,0,0,1,3.625400000000002,100.66660000000006,0,2,1,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)C(=O)C1=C(C(C(C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O +149,10.130294548374906,10.130294548374906,0.24108179537246976,-0.5927025331737636,0.5910782291078349,282.4679999999999,248.19599999999994,282.255880328,118,0,0.11715173737949475,-0.3800888188483097,0.3800888188483097,0.11715173737949475,0.7,1.05,1.3,16.27026038394253,9.912515857685419,2.168239828257547,-2.1851239712005386,2.183350761044586,-2.210669834444621,5.109257062544274,0.14044939285588617,2.46128094329764,4.428094111800681,250.8781470826944,15.380468888623982,13.860682517250803,13.860682517250803,9.599284072575287,8.471835001952257,8.471835001952257,5.799462696750868,5.799462696750868,4.17783247244866,4.17783247244866,2.5095955166685617,2.5095955166685617,-0.52,19771.46981750994,19.48,12.238164019017303,7.921966764919476,125.53095986882317,10.213054789681411,12.207932775496605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,65.21910392817782,37.51909858402682,0.0,0.0,10.213054789681411,0.0,0.0,0.0,11.835812092322787,91.26945455766717,0.0,0.0,0.0,11.840868637711289,0.0,0.0,0.0,0.0,22.420987565178017,0.0,23.67668073003407,79.06152178217057,0.0,0.0,0.0,0.0,40.46,12.207932775496605,10.213054789681411,0.0,11.835812092322787,0.0,51.36657298340809,0.0,0.0,0.0,39.53581743647378,0.0,0.0,0.0,0.0,20.26058909674981,0.0,6.260309376837155,0.0,7.300807781360977,8.51162707838539,0.0,0.8888888888888888,20,2,2,0,0,0,0,0,0,2,2,2,10,0,0,0,0,4.144400000000005,86.40160000000006,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(CC)C(C#CC(C(CC)CCCC)O)O +150,6.8165296674225235,6.8165296674225235,0.7865104297891994,-2.8030942554799694,0.29228228188395466,416.06500000000017,381.793,416.105951148,116,0,,,,,0.7368421052631579,1.105263157894737,1.368421052631579,,,,,,,,,2.3861321103805526,4.2407055964858005,186.92561397546922,14.72576835024473,13.481697296263183,17.84765715454978,8.985023648715917,8.362988121725145,19.627721650338586,6.097203784590061,24.31814250728258,4.261184294666012,15.1066172443497,2.814663534213278,16.78037535542155,1.3787012987012988,9985.962881942613,20.378701298701298,11.976048416469224,10.708250982079665,132.87419419194217,0.0,0.0,0.0,0.0,0.0,133.73676525804615,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.96594632286347,0.0,0.0,11.835812092322787,87.93500684285988,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.842331508336645,16.12361481452683,0.0,11.835812092322787,79.06152178217057,0.0,8.873485060689301,0.0,0.0,0.0,16.12361481452683,0.0,0.0,0.0,0.0,11.835812092322787,60.240058044097395,0.0,0.0,27.694948798762496,17.842331508336645,2.3549922839506174,-2.8030942554799694,0.0,0.0,0.0,1.5730208595783988,0.0,10.416019972816185,9.124890693178608,13.633059334845047,1.0,19,0,0,0,0,0,0,0,0,0,0,3,12,0,0,0,0,7.339000000000007,93.68600000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(CC)C[Sn](CC(CC)CCCC)(Cl)Cl +151,13.142268361048123,13.142268361048123,0.08980176342550106,-3.6912836592970506,0.8246628603733184,379.5220000000002,350.29000000000013,379.18172940799997,144,0,0.21470227799824348,-0.38674389860703656,0.38674389860703656,0.21470227799824348,1.2692307692307692,1.8846153846153846,2.3846153846153846,32.23338448866697,9.701591164519272,2.651860265767953,-2.381470445414441,2.638991475021001,-2.4813770516726636,7.886940333159196,-0.12757768785622173,2.9404931744835427,1.8281345599386354,789.2890252291133,19.328062645816683,15.974649631118568,16.791146212046296,12.027328104642079,9.248192400932506,10.857357708458908,8.53525217564431,10.563722763613246,7.178292756476601,9.245973454552258,4.9022783824644325,7.027944618969024,-1.24,555365.0648783578,19.51961712481651,6.427414750224762,2.8253708824397976,156.00529582884926,5.106527394840706,5.783244946364939,0.0,10.023291153407584,0.0,0.0,4.794537184071822,8.417796984328938,4.305215991296234,0.0,44.179309741689295,36.66172845279781,18.883484074999977,17.898660823643052,18.318861563241466,15.806536099772522,0.0,4.305215991296234,16.747886984954953,52.17948368474616,12.800525589423978,35.89528683400505,0.0,0.0,0.0,0.0,0.0,0.0,42.45515173540275,14.817828337479405,16.747886984954953,51.7010943472952,30.33183534230805,0.0,0.0,0.0,74.68,27.584088839700627,18.318861563241466,0.0,22.8689950686699,18.405094737549014,6.4208216229260096,11.352887973973424,19.056471336613843,32.046575604766076,0.0,0.0,27.529004314688837,0.0,12.66650711445174,10.594877947320905,-0.40279888933049945,0.20818708411331044,8.436434577319092,1.1369756322588218,5.770447163433275,-2.189634944255478,0.65,26,1,5,2,0,2,1,0,1,4,1,6,6,2,0,2,3,2.765500000000001,100.97560000000006,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,CC(C(C1=CC=CC=C1)O)N(C)S(=O)(=O)CC23CCC(C2(C)C)CC3=O +152,11.17039200222007,11.17039200222007,0.16364280061836012,-0.35701381031797097,0.2675252977200305,238.32699999999997,216.15099999999995,238.156894564,96,0,0.31667079709165635,-0.39290817488146135,0.39290817488146135,0.31667079709165635,1.1176470588235294,1.7647058823529411,2.3529411764705883,16.584945261949127,9.987111745774119,2.318799216578919,-2.0367850640533063,2.2201996365865946,-2.064897666666724,5.9401492968712155,-0.15268797671731746,2.61187195068413,1.9204174463017907,270.64088752551163,12.510225400620904,10.450513221636317,10.450513221636317,8.23638210521845,6.591718267971265,6.591718267971265,4.681499451907649,4.681499451907649,3.171661470219421,3.171661470219421,2.1281461785386218,2.1281461785386218,-1.12,7391.597620436088,13.942972292191435,8.04225581729388,5.662049588232703,103.22465375886642,4.736862953800049,0.0,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,6.578935683598497,38.18012822146393,19.26246486877803,0.0,12.338727669087403,14.325937321943691,11.938610575903699,0.0,0.0,5.917906046161393,57.787394606334104,0.0,12.654955790432378,0.0,0.0,0.0,0.0,0.0,0.0,11.938610575903699,14.325937321943691,5.917906046161393,57.787394606334104,12.654955790432378,0.0,0.0,0.0,43.370000000000005,0.0,9.589074368143644,0.0,24.2773382449911,0.0,25.683286491704038,25.683286491704038,0.0,6.076020106833881,11.315798637398547,0.0,4.509069264130869,0.0,22.018729697839127,0.0,0.0,-0.8391908840859539,0.0,11.284102797272823,3.6939557915098,0.0,0.7142857142857143,17,0,3,0,1,1,0,0,0,3,0,3,9,0,1,1,1,3.382900000000002,66.33900000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,C=CCCCCCCCCC1CC(=O)OC1=O +153,9.118055555555555,9.118055555555555,0.09226851851851858,-0.2552083333333335,0.6381592243043883,160.257,140.09699999999998,160.14632988,68,0,0.05113783561996441,-0.39569671265973905,0.39569671265973905,0.05113783561996441,1.1818181818181819,1.6363636363636365,1.7272727272727273,16.269655857872202,9.740910802377629,2.3129404646419682,-2.3388408833748513,2.3182130166140196,-2.3527213466616526,4.805194578752328,0.005275217453144637,2.07992314495629,4.259860072520131,89.47119295720745,8.905777393935818,7.800204584935733,7.800204584935733,5.163360990774314,4.381602960434894,4.381602960434894,3.3414494530603767,3.3414494530603767,2.991669499850754,2.991669499850754,1.366754842880172,1.366754842880172,-0.08,241.27108481492965,10.92,4.728423353046612,2.1735083748302397,69.24725544739442,10.213054789681411,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.19203322199788,12.338727669087403,5.41499046939678,13.213763929025836,10.213054789681411,0.0,0.0,0.0,11.332896515558172,33.61285484492389,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.426818718707246,0.0,11.332896515558172,33.61285484492389,0.0,0.0,0.0,0.0,40.46,0.0,0.0,0.0,18.628754398422615,5.917906046161393,12.841643245852019,0.0,0.0,6.923737199690624,13.847474399381248,10.213054789681411,0.0,0.0,0.0,18.23611111111111,-0.2552083333333335,0.3912037037037035,0.0,1.8511574074074075,6.360069444444444,0.0,1.0,11,2,2,0,0,0,0,0,0,2,2,2,5,0,0,0,0,1.4134999999999998,46.350600000000014,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)C(CC)(CO)CO +154,10.211846734063997,10.211846734063997,0.03930555555555504,-0.7731958616780041,0.629037485043091,175.22799999999998,158.09199999999998,175.120843404,72,0,0.4039976140142533,-0.44932540015340583,0.44932540015340583,0.4039976140142533,1.6666666666666667,2.3333333333333335,2.75,16.54496374479794,10.047182605829855,2.07759986047983,-2.1167244204144122,2.073204942861307,-2.2044521310738965,5.639952785783593,0.10596707602499243,2.0453315586699765,3.4534663383425372,127.47138037474598,9.397341225498538,7.453944620739675,7.453944620739675,5.701907262607799,4.233677978248464,4.233677978248464,2.8208679425005028,2.8208679425005028,1.6854192081972903,1.6854192081972903,0.9201086772492936,0.9201086772492936,-0.77,382.47700147128563,11.23,6.9106599483478695,5.973792097495627,72.70303760736518,15.577057825802939,0.0,0.0,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,19.765380445542643,6.4208216229260096,12.52478801067431,6.606881964512918,14.637927532712578,6.093240070938415,0.0,0.0,11.651573523323577,26.186202068468653,13.213763929025836,0.0,0.0,0.0,5.733667477162185,4.794537184071822,0.0,0.0,24.413531394804956,4.736862953800049,5.917906046161393,26.186202068468653,0.0,0.0,0.0,0.0,72.55,6.093240070938415,4.794537184071822,0.0,19.13166997518723,0.0,19.26246486877803,0.0,0.0,0.0,11.660600153490673,10.84019487200289,4.570797430083145,0.0,10.211846734063997,8.83342970521542,4.781319050768456,0.03930555555555504,0.0,2.213609693877552,2.3496918304358783,0.0,0.875,12,3,4,0,0,0,0,0,0,3,2,4,6,0,0,0,0,0.8804000000000001,45.63620000000001,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(CO)COC(=O)N +155,10.354068956286218,10.354068956286218,0.014166666666666883,-0.7813208616780043,0.660513250912577,189.25499999999997,170.10299999999998,189.136493468,78,0,0.4040077234689407,-0.4490393766550606,0.4490393766550606,0.4040077234689407,1.6153846153846154,2.230769230769231,2.6153846153846154,16.54565759785256,9.866853325103875,2.2375477126143775,-2.2541375218184134,2.2312659763308837,-2.301450219490405,5.6405426801755505,0.04614691530901611,2.1146281735022376,3.8749323309939436,160.93880387261316,10.319990956308912,8.376594351550049,8.376594351550049,6.037822562996032,4.569593278636696,4.569593278636696,3.6800381737051757,3.6800381737051757,2.0784935518518357,2.0784935518518357,1.0457829676857253,1.0457829676857253,-0.77,543.459440590075,12.23,5.803917406486844,5.465922503712159,79.06797972176179,15.577057825802939,6.606881964512918,0.0,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,26.689117645233267,6.4208216229260096,5.41499046939678,6.606881964512918,14.637927532712578,6.093240070938415,0.0,0.0,11.148657946558965,33.10993926815928,13.213763929025836,0.0,0.0,0.0,5.733667477162185,4.794537184071822,0.0,0.0,24.413531394804956,4.736862953800049,5.41499046939678,33.10993926815928,0.0,0.0,0.0,0.0,72.55,6.093240070938415,4.794537184071822,0.0,18.628754398422615,0.0,19.26246486877803,0.0,0.0,6.923737199690624,11.660600153490673,10.84019487200289,4.6738066893424035,0.0,10.354068956286218,9.092688964474679,4.497985717435122,0.0,0.0,2.133980064247922,4.164136274880323,0.0,0.8888888888888888,13,3,4,0,0,0,0,0,0,3,2,4,6,0,0,0,0,1.2705,50.25320000000003,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(C)(CO)COC(=O)N +156,11.962797933988412,11.962797933988412,0.004924256739733179,-0.8695433247908888,0.8510588772070781,328.36800000000005,308.2080000000001,328.14230712,126,0,0.41114598459533075,-0.44863442048417845,0.44863442048417845,0.41114598459533075,0.9583333333333334,1.5,2.0833333333333335,16.56022776124619,9.839661696385274,2.300856857802065,-2.283798699365268,2.2468358608582366,-2.368933868566779,5.840138242740673,0.08343988936958964,2.5977482603208335,2.023338290145898,675.9328204050574,17.416002794556718,13.398059685314434,13.398059685314434,11.493819047061143,7.460995970944629,7.460995970944629,5.601554320832439,5.601554320832439,3.545728863270679,3.545728863270679,2.1795218680082806,2.1795218680082806,-3.0199999999999987,232342.60440309535,17.33568773332693,8.00801066844207,5.014596261982261,140.11803755166272,15.207393384762284,13.213763929025836,0.0,0.0,0.0,12.18648014187683,5.316788604006331,9.589074368143644,0.0,0.0,48.53093654769288,24.619922828310838,5.687386274683562,5.41499046939678,19.06280027574374,17.873866416560393,0.0,0.0,5.733667477162185,12.338727669087405,18.530552533032168,66.2271221763131,0.0,0.0,11.050456081168516,15.276460642827207,0.0,0.0,25.400244070902666,14.888716376996879,0.0,12.487188691387619,60.6636706846161,0.0,0.0,0.0,90.65,17.60147061127361,9.589074368143644,0.0,13.213763929025836,5.687386274683562,5.563451491696996,0.0,12.13273413692322,55.4546737473835,5.316788604006331,15.207393384762284,10.25480953435093,0.0,22.89930399708455,2.6372260802469136,5.860783715655858,0.0,18.34513486580739,-1.4506256188196107,1.8700340923406404,0.0,0.2222222222222222,24,3,6,0,0,0,2,0,2,4,2,6,6,0,0,0,2,3.288300000000002,90.74210000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(COC(=O)N)(COC(=O)NC1=CC=CC=C1)C2=CC=CC=C2 +157,11.153833616780044,11.153833616780044,0.04354938271604958,-0.3957147581254723,0.6846585516609299,217.30899999999997,194.12499999999997,217.167793596,90,0,0.40664590766775227,-0.44889007217009713,0.44889007217009713,0.40664590766775227,1.4,2.066666666666667,2.533333333333333,16.548704664434716,9.875931688383988,2.237957256689711,-2.2551682345132935,2.220832272996052,-2.3270546857313903,5.665372693651063,0.04347775853841612,2.237442687774662,3.8357753522006193,184.6718474224485,11.734204518682008,10.00635086354697,10.00635086354697,7.075827365456815,5.591578315821705,5.591578315821705,4.2216833632449555,4.2216833632449555,2.3063364835747016,2.3063364835747016,1.3182938017673589,1.3182938017673589,-0.77,1559.4975533789393,14.229999999999999,7.5123483587933615,6.33406210174217,92.00783543715033,15.160178952647087,6.606881964512918,0.0,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,27.19203322199788,12.841643245852019,11.959746875309355,6.606881964512918,14.637927532712578,6.093240070938415,0.0,5.316788604006331,5.41499046939678,40.0336764678499,19.75852033493841,0.0,0.0,0.0,5.316788604006331,4.794537184071822,0.0,0.0,30.95828780071753,4.736862953800049,5.41499046939678,40.0336764678499,0.0,0.0,0.0,0.0,58.56,6.093240070938415,9.901064578912528,0.0,18.628754398422615,6.544756405912575,19.26246486877803,0.0,0.0,20.771211599071872,5.316788604006331,4.736862953800049,5.042638888888889,0.0,11.153833616780044,11.821967592592593,-0.30723745748299325,0.0,0.0,2.315480363441673,6.889983662446459,0.0,0.9090909090909091,15,2,4,0,0,0,0,0,0,3,2,4,7,0,0,0,0,1.9213,59.74250000000004,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(C)(CO)COC(=O)NCCC +158,10.489907958553792,10.489907958553792,0.0694907407407408,-0.8261356764928196,0.6881803452876221,232.27999999999994,212.11999999999998,232.14230712,94,0,0.4039984954176182,-0.4492688404060056,0.4492688404060056,0.4039984954176182,1.125,1.5625,1.875,16.55731114126815,9.913529420381412,2.193987869720363,-2.217913760024499,2.178359014773988,-2.286178380652225,5.645715481886949,0.07084876418341843,2.1665766219411418,4.13346421103893,214.8589190857419,12.55204176387779,9.770821363360147,9.770821363360147,7.468432912787327,5.313732374408074,5.313732374408074,3.786118329559214,3.786118329559214,2.42809160363714,2.42809160363714,1.446032038978904,1.446032038978904,-1.46,2138.411125855907,14.539999999999997,7.782922876497414,6.915237896473417,95.25364611052574,20.94106086192447,0.0,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,26.689117645233267,5.917906046161393,5.917906046161393,13.213763929025836,19.06280027574374,12.18648014187683,0.0,0.0,23.303147046647158,26.689117645233267,13.213763929025836,0.0,0.0,0.0,11.46733495432437,9.589074368143644,0.0,0.0,25.400244070902666,9.473725907600098,11.835812092322787,26.689117645233267,0.0,0.0,0.0,0.0,104.64,12.18648014187683,9.589074368143644,0.0,25.049576021348624,0.0,12.841643245852019,0.0,0.0,6.923737199690624,6.923737199690624,20.94106086192447,9.421014739229026,0.0,20.979815917107583,0.0,9.75441342277652,0.19782407407407376,0.0,0.3057842025699169,4.3411476442428825,0.0,0.8,16,4,6,0,0,0,0,0,0,4,2,6,7,0,0,0,0,1.2294000000000003,58.63280000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(C)C(COC(=O)N)COC(=O)N +159,9.02232709750567,9.02232709750567,0.07407407407407396,-0.2956249999999998,0.6381592243043883,160.257,140.09699999999998,160.14632988,68,0,0.050881441811715,-0.39570753289993266,0.39570753289993266,0.050881441811715,1.2727272727272727,1.7272727272727273,2.0,16.26950067485583,9.77156166286353,2.2819728912676664,-2.3114597438588755,2.2866380495271112,-2.328282934145179,4.774361479569645,0.022323675339759996,2.033846145508538,4.001453446817175,97.73585546369786,8.905777393935816,7.800204584935733,7.800204584935733,5.102700818994493,4.320942788655073,4.320942788655073,3.659980677147482,3.659980677147482,2.633819290974325,2.633819290974325,1.1431480451301932,1.1431480451301932,-0.08,219.65538371492212,10.92,4.728423353046612,2.795274026263396,69.24725544739442,10.213054789681411,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.61285484492389,5.917906046161393,5.41499046939678,13.213763929025836,10.213054789681411,0.0,0.0,0.0,11.332896515558172,33.61285484492389,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.426818718707246,0.0,11.332896515558172,33.61285484492389,0.0,0.0,0.0,0.0,40.46,0.0,0.0,0.0,18.628754398422615,5.917906046161393,12.841643245852019,0.0,0.0,6.923737199690624,13.847474399381248,10.213054789681411,0.0,0.0,0.0,18.04465419501134,-0.2956249999999998,0.3912037037037035,0.0,2.174976851851852,6.2681235827664405,0.0,1.0,11,2,2,0,0,0,0,0,0,2,2,2,5,0,0,0,0,1.4134999999999998,46.350600000000014,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(C)C(C)(CO)CO +160,10.382916666666667,10.382916666666667,0.10384259259259254,-0.5550925925925929,0.5623769753174953,132.159,120.06299999999999,132.078644244,54,0,0.30509129828799647,-0.4629402732164667,0.4629402732164667,0.30509129828799647,1.7777777777777777,2.3333333333333335,2.6666666666666665,16.540501500809373,10.425635801347909,1.9937680677700036,-2.031174988630889,1.8631691098994103,-2.1365187244390755,5.683111885205944,-0.14538681004169832,1.825884775835532,3.168818865415548,88.30376252379816,7.276020881938894,5.755274007990406,5.755274007990406,4.163902460147014,3.001381046239147,3.001381046239147,1.8855874585315728,1.8855874585315728,0.7741983715596508,0.7741983715596508,0.3156094615451632,0.3156094615451632,-0.5700000000000001,78.51304536092788,8.43,4.322705118842072,5.298665784655422,54.63326268155923,9.843390348640755,6.606881964512918,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,6.923737199690624,6.923737199690624,6.4208216229260096,6.103966387748303,14.637927532712576,5.969305287951849,0.0,0.0,0.0,26.37226241005556,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.786681035053775,9.53140013787187,0.0,20.268296022307258,0.0,0.0,0.0,0.0,46.53,6.103966387748303,4.794537184071822,0.0,12.576187252464766,6.4208216229260096,0.0,0.0,13.847474399381248,0.0,4.736862953800049,5.106527394840706,4.563657407407407,0.0,10.382916666666667,8.619549319727891,0.0,-0.2676851851851849,0.0,-0.18731481481481516,3.3888766061980347,0.0,0.8333333333333334,9,1,3,0,0,0,0,0,0,3,1,3,3,0,0,0,0,0.3204000000000001,32.930799999999984,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)OCC(C)O +161,5.371712962962963,5.371712962962963,0.3782870370370368,0.3782870370370368,0.47113130447750245,131.22299999999996,114.08699999999999,131.14224754399999,56,0,0.01644777502530686,-0.32893377081833686,0.32893377081833686,0.01644777502530686,1.1111111111111112,1.4444444444444444,1.6666666666666667,14.967402749886919,10.246840048100323,2.0095639768936753,-2.1565074797528223,1.8056483318552154,-2.422900231369754,4.669429653106194,0.4774530011582944,1.8747757815208292,3.2230469044906185,57.323312532452036,7.276020881938894,6.223614639131599,6.223614639131599,4.201907262607799,3.3650439694243297,3.3650439694243297,2.4401663280389134,2.4401663280389134,1.2761423749153968,1.2761423749153968,0.6217850238834705,0.6217850238834705,-0.12,84.36491016843732,8.880000000000003,4.730174498823148,4.3876142131979705,56.793605177446054,16.784123558330702,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.847474399381248,25.17319447012107,0.0,0.0,0.0,0.0,5.316788604006331,11.46733495432437,25.93115605767717,13.08951281182515,0.0,0.0,0.0,16.784123558330702,0.0,0.0,0.0,25.17319447012107,0.0,0.0,13.847474399381248,0.0,0.0,0.0,0.0,64.07,0.0,0.0,0.0,0.0,25.17319447012107,0.0,0.0,0.0,13.847474399381248,5.316788604006331,11.46733495432437,0.0,0.0,0.0,3.229166666666667,10.743425925925926,0.0,0.7565740740740736,0.0,5.4375,0.0,1.0,9,5,3,0,0,0,0,0,0,3,3,3,4,0,0,0,0,-0.7295999999999991,40.1685,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CN)NC(C)CN +162,12.77696004702769,12.77696004702769,0.049943310657596385,-0.3352324241348408,0.7539065916616516,249.285,233.15699999999995,249.116506972,96,0,0.2189426232567,-0.342896199354496,0.342896199354496,0.2189426232567,1.1666666666666667,1.7222222222222223,2.2222222222222223,19.142141642078677,9.886753436678013,2.260522901175499,-2.3002889936933593,2.2150403911006515,-2.3856568946480126,5.975007432190066,-0.12954137014282202,2.387403837325735,1.9912237444398948,447.3667252520632,13.120955864630139,10.356853120131232,10.356853120131232,8.575387400469406,6.129831777320589,6.129831777320589,4.651483684356451,4.651483684356451,3.4398143686889227,3.4398143686889227,2.3064281157659607,2.3064281157659607,-1.7099999999999997,12911.079952257574,12.739314771557625,5.291964393128793,2.7509559991284864,105.59352215435774,4.899909730850478,5.817220841045895,5.783244946364939,5.907179729351506,0.0,0.0,9.589074368143644,4.39041504767482,0.0,0.0,0.0,37.10711151969846,31.494607549374162,0.0,13.979489415818463,11.690424675716445,0.0,4.899909730850478,5.917906046161393,19.765380445542643,13.08951281182515,35.646140606589334,0.0,0.0,0.0,4.39041504767482,0.0,0.0,29.679847218392073,4.794537184071822,11.735126887207288,30.12336912131146,24.26546827384644,0.0,0.0,0.0,37.38,0.0,13.979489415818463,0.0,23.425551562923733,31.494607549374166,0.0,24.26546827384644,11.823646930541102,0.0,0.0,0.0,12.77696004702769,0.0,25.10214565560435,0.0,0.5534027777777781,-0.27324684044110303,5.652673322415385,1.3805352418745278,2.8075297957413756,0.0,0.42857142857142855,18,0,3,0,1,1,1,0,1,2,0,4,2,0,1,1,2,2.2669000000000006,65.70850000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)N1CCC(CC1)C(=O)C2=CC=C(C=C2)F +163,11.690914592922102,11.690914592922102,0.12598446693780385,-0.5329841689762327,0.7314076088820227,394.51500000000016,364.27500000000015,394.22564281999996,154,0,0.16210158031600164,-0.49084850767413196,0.49084850767413196,0.16210158031600164,1.1724137931034482,1.9655172413793103,2.7586206896551726,16.489290831288987,9.935811892330412,2.3144106198299466,-2.460944368699579,2.319299008667295,-2.5607525252353733,5.953967300003639,0.06046200619022573,2.7692953050228732,1.2577309448436191,836.274345726617,20.21696770287794,17.08849430881624,17.08849430881624,14.135361590784807,10.647763264834422,10.647763264834422,8.040115707684441,8.040115707684441,6.023536962181724,6.023536962181724,4.458602215000517,4.458602215000517,-2.3699999999999997,5346966.452119384,19.925309492060308,8.97149063426596,4.624427014807168,172.4451088134152,14.743300079491233,18.460360185545127,5.783244946364939,0.0,0.0,0.0,9.694446914922299,0.0,0.0,0.0,25.122838405075452,48.73693007985707,49.892525842104824,0.0,14.637927532712576,11.470631221048501,0.0,4.899909730850478,0.0,38.33200928536492,37.685817319013694,59.65783953108687,0.0,5.749511833283905,9.636772684650527,5.687386274683562,5.749511833283905,0.0,60.721396877115595,6.4208216229260096,0.0,35.68682061300846,48.53093654769288,0.0,0.0,0.0,53.010000000000005,6.103966387748303,9.901064578912528,0.0,12.390126910877857,30.320382182967446,26.055090840663734,17.671659389306566,24.26546827384644,6.923737199690624,34.06528773554739,4.736862953800049,5.732443037795671,0.0,16.583278020364027,10.463060015698455,3.5434243041499958,0.8115491832817066,16.418709104626867,2.267682220403037,5.679854113680243,0.0,0.4583333333333333,29,1,5,0,2,2,2,0,2,5,1,5,7,0,1,1,4,3.156000000000002,114.90230000000005,0,1,1,0,0,0,0,0,0,0,1,1,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)C1=CC=C(C=C1)OCC(CN2CCN3C(C2)CCC4=CC=CC=C43)O +164,10.364823837984162,10.364823837984162,0.30093923390956223,-0.49249548584866054,0.8738054047365614,372.896,347.696,372.16045571999996,138,0,0.11904112010188819,-0.4908474766286572,0.4908474766286572,0.11904112010188819,1.1153846153846154,1.9230769230769231,2.769230769230769,35.49569166611881,9.935814268129814,2.3140860239505696,-2.460942397869084,2.3192447489715917,-2.5607508073219756,6.3010795705373885,0.06048367602657131,2.6705823279273653,1.2848510443967684,737.045865712538,17.932510652501776,14.851103710175058,15.607032656193514,12.686673185801062,9.32196118432728,9.69992565733651,7.192928737522342,7.629364517994327,5.339768915161067,5.591745230500552,4.048246303328392,4.174234460998134,-1.7499999999999996,1253218.827861819,17.65324888477401,7.867198513392285,3.9790166084997898,159.4920265970633,14.743300079491233,18.460360185545124,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,29.800041095617345,48.73693007985706,42.93088604122315,0.0,9.843390348640755,17.28832616491608,0.0,4.899909730850478,0.0,24.987450462748285,37.6858173190137,59.1170213531312,0.0,5.749511833283905,9.636772684650527,5.687386274683562,5.749511833283905,11.600939890232516,54.93815193075066,6.4208216229260096,0.0,11.984273114623004,48.53093654769288,5.022633313741326,0.0,0.0,35.94,6.103966387748303,5.106527394840706,0.0,0.0,24.21611251331478,31.80460267394764,17.671659389306566,12.13273413692322,12.13273413692322,34.0652877355474,16.337802844032566,5.671716548125729,5.87508054131991,4.913604081005256,11.049846901235957,2.8644624248352812,0.7381081781730789,16.537575667089357,1.8391461187514093,3.954903983908463,0.0,0.42857142857142855,26,1,4,0,2,2,2,0,2,4,1,5,5,0,1,1,4,3.2167000000000026,105.29080000000005,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,3,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2=CC=CC=C2N3C1CN(CC3)CC(COC4=CC=C(C=C4)Cl)O +165,12.948006619537352,12.948006619537352,0.2296551322421636,-0.2563653532259056,0.823274887374572,352.453,327.25300000000004,352.19509164,136,0,0.13804116195682098,-0.36574224575897424,0.36574224575897424,0.13804116195682098,1.0769230769230769,1.8846153846153846,2.730769230769231,19.14214374841537,9.935162703343499,2.307320033219338,-2.457907904308617,2.3188069203740156,-2.5483430723680307,5.805452977654323,-0.1183474776819448,2.6763102724953574,1.2847649037295596,773.9666446824646,17.932510652501772,15.033646626672022,15.033646626672022,12.686673185801062,9.519250750837404,9.519250750837404,7.407131469168064,7.407131469168064,5.63621655159243,5.63621655159243,4.212656279059171,4.212656279059171,-2.1999999999999993,1258615.1949491166,17.225707284473156,7.583404719912659,3.8029838228415684,153.97298100584536,4.899909730850478,11.600465787410833,0.0,0.0,0.0,0.0,9.694446914922299,4.39041504767482,0.0,0.0,30.33183534230805,42.16764743463084,50.74989597333385,0.0,9.184952231746642,11.470631221048501,0.0,4.899909730850478,0.0,31.725127320852,31.078935354500782,65.47506037213277,0.0,0.0,4.899909730850478,10.077801322358383,0.0,0.0,42.904021130013675,17.63618042992384,5.817220841045895,23.96854622924601,48.53093654769288,0.0,0.0,0.0,23.55,0.0,9.184952231746642,0.0,11.600465787410833,18.88348407499998,38.163298738273305,29.804393526229784,12.13273413692322,0.0,34.0652877355474,0.0,12.948006619537352,0.0,17.23508494868281,0.0,3.7570080137751365,-0.026710220983741984,15.534902971843163,3.308977049798867,3.909397284013085,0.0,0.4090909090909091,26,0,3,0,2,2,2,0,2,3,0,4,5,0,1,1,4,3.464400000000002,102.06500000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2=CC=CC=C2N3C1CN(CC3)CCC(=O)CC4=CC=C(C=C4)F +166,12.965877594073149,12.965877594073149,0.09390683292243573,-0.30069290405197546,0.7969332175577615,338.42599999999993,315.242,338.179441576,130,0,0.16365230919826138,-0.36574224574366915,0.36574224574366915,0.16365230919826138,1.08,1.88,2.72,19.14214351572427,9.935087863191383,2.307904457660926,-2.457866415063827,2.319097752693829,-2.5481761508177256,5.956277013773545,0.09568588261780016,2.660196274369003,1.3430526873378479,758.7462957665788,17.225403871315226,14.326539845485474,14.326539845485474,12.203509938206668,9.062143969650855,9.062143969650855,6.995282818617573,6.995282818617573,5.436086609115998,5.436086609115998,4.051302940890358,4.051302940890358,-2.1999999999999993,803347.3525041465,16.278276545880658,6.964461247637053,3.44610248221803,147.60803889144879,4.899909730850478,5.817220841045895,5.783244946364939,0.0,0.0,0.0,9.694446914922299,4.39041504767482,0.0,0.0,18.19910120538483,48.73693007985706,49.89252584210483,0.0,9.184952231746642,11.470631221048501,0.0,4.899909730850478,0.0,25.30430569792599,31.078935354500782,65.47506037213277,0.0,0.0,4.899909730850478,10.077801322358383,0.0,0.0,42.904021130013675,6.4208216229260096,5.817220841045895,28.76308341331783,48.53093654769288,0.0,0.0,0.0,23.55,0.0,9.184952231746642,0.0,11.600465787410833,18.026113943770966,32.59984724657631,29.804393526229784,12.13273413692322,0.0,34.0652877355474,0.0,12.965877594073149,0.0,17.223626778547867,0.0,3.450098042977525,-0.20678607112953973,15.113581692819192,2.8135429150007973,3.8067257143776803,0.0,0.38095238095238093,25,0,3,0,2,2,2,0,2,3,0,4,4,0,1,1,4,3.5355000000000025,97.68450000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2=CC=CC=C2N3C1CN(CC3)CCC(=O)C4=CC=C(C=C4)F +167,5.356232856485243,5.356232856485243,0.0,0.0,0.6882086813348711,399.362,371.1379999999999,398.152783496,144,0,0.16048740265687414,-0.49286997866358173,0.49286997866358173,0.16048740265687414,1.0384615384615385,1.8076923076923077,2.576923076923077,35.45400230096172,9.97945038525959,2.1591102982145034,-2.268942378843688,2.273603174810574,-2.3619599948555527,5.854101032155031,0.3542337840648002,2.6450683157728077,1.6899989903339502e-06,682.6107991621747,16.777810114122524,15.2873292213052,16.920322383160652,11.796356295533846,8.559514290189433,8.559514290189433,6.180543015844092,6.180543015844092,4.568268528720838,4.568268528720838,3.1991858095239003,3.1991858095239003,-1.6199999999999992,409385.1584371048,22.421017227235442,11.168914912132452,5.69578489056406,168.03520441853334,20.10730311561276,0.0,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,24.814066322359952,24.26546827384644,55.13322546346942,18.2739835097441,14.219595082555067,9.473725907600098,30.501452597043517,0.0,5.316788604006331,0.0,25.30430569792599,32.62589649838655,53.59147246262526,0.0,11.49902366656781,20.10730311561276,5.687386274683562,11.49902366656781,24.814066322359952,33.35094872352818,12.841643245852019,0.0,17.54772460632,42.46456947923127,0.0,0.0,0.0,42.519999999999996,0.0,0.0,0.0,24.814066322359952,6.041840829147961,37.43017972424498,23.23511088100356,14.219595082555067,6.06636706846161,47.03177961878232,9.473725907600098,10.632235214093285,0.0,0.0,7.195825304078371,3.969090381712552,1.5692910254263834,15.209910093082755,3.3147142950662003,1.941402588813303,3.3341977643938185,0.4,26,2,4,0,1,1,2,0,2,4,2,6,7,0,0,0,3,4.106400000000004,112.78940000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,1,0,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,COC1=C(C=C(C=C1)CCNCC2CCC3=CC=CC=C3N2)OC.Cl.Cl +168,5.356232856485243,5.356232856485243,0.5049106466124861,0.5049106466124861,0.7665661211930762,326.44,300.23199999999997,326.199428072,128,0,0.16048740265687414,-0.49286997866358173,0.49286997866358173,0.16048740265687414,1.0833333333333333,1.9166666666666667,2.75,16.50776699590416,9.979450385282185,2.159097551498469,-2.2689423634771964,2.2735841841083393,-2.3619599892220013,5.53315631496498,0.354233784115572,2.6450683157728077,1.4457511875766234,672.438466507814,16.777810114122524,14.470832640377473,14.470832640377473,11.796356295533846,8.559514290189433,8.559514290189433,6.180543015844092,6.180543015844092,4.568268528720838,4.568268528720838,3.1991858095239003,3.1991858095239003,-2.1999999999999993,409385.1584371048,16.65057552432738,8.063794944820222,4.005237975321078,143.7290179134345,20.10730311561276,0.0,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.26546827384644,55.13322546346942,18.2739835097441,14.219595082555067,9.473725907600098,5.687386274683562,0.0,5.316788604006331,0.0,25.30430569792599,32.62589649838655,53.59147246262526,0.0,11.49902366656781,20.10730311561276,5.687386274683562,11.49902366656781,0.0,33.35094872352818,12.841643245852019,0.0,17.54772460632,42.46456947923127,0.0,0.0,0.0,42.519999999999996,0.0,0.0,0.0,0.0,6.041840829147961,37.43017972424498,23.23511088100356,14.219595082555067,6.06636706846161,47.03177961878232,9.473725907600098,10.632235214093285,0.0,0.0,7.195825304078371,3.969090381712552,1.5692910254263834,15.209910093082755,3.3147142950662003,1.941402588813303,3.3341977643938185,0.4,24,2,4,0,1,1,2,0,2,4,2,4,7,0,0,0,3,3.2628000000000013,98.29340000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,COC1=C(C=C(C=C1)CCNCC2CCC3=CC=CC=C3N2)OC +169,3.6479593411438644,3.6479593411438644,0.5443271814898797,0.5443271814898797,0.870082021341451,280.415,256.22299999999996,280.193948768,110,0,0.03887229218909642,-0.38079832666400415,0.38079832666400415,0.03887229218909642,1.0952380952380953,1.8571428571428572,2.7142857142857144,14.99474362041549,9.973596566299115,2.1641910305547434,-2.274112321304252,2.235400202671416,-2.3674448719569003,5.532657436505744,0.5374088801211432,2.552575758274049,1.4651777290165335,564.7888536791908,14.493353063746348,12.679280085832078,12.679280085832078,10.326499840494924,7.928139453263247,7.928139453263247,6.007062645442198,6.007062645442198,4.348997055119966,4.348997055119966,3.027521190563764,3.027521190563764,-1.7999999999999994,100275.38608803773,14.150516197935207,6.770645339771641,3.6448887396599603,127.13698534002413,10.633577208012662,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.4546737473835,35.95281934386901,24.81873991565667,0.0,0.0,5.687386274683562,0.0,5.316788604006331,0.0,31.725127320851996,18.406301415831482,65.72420659954848,0.0,0.0,10.633577208012662,5.687386274683562,0.0,0.0,19.13135364097311,6.4208216229260096,0.0,30.389367852172015,54.59730361615449,0.0,0.0,0.0,24.06,0.0,0.0,0.0,0.0,11.959746875309353,13.08951281182515,29.65593250392957,0.0,0.0,72.15461802385778,0.0,0.0,0.0,0.0,7.2696248267825645,4.171305950359432,0.5574785315360711,19.923444588553714,2.396319551159919,4.348493218274964,0.0,0.3684210526315789,21,2,2,0,1,1,2,0,2,2,2,2,5,0,0,0,3,3.806600000000002,89.90040000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CNCC1CCC2=CC=CC=C2N1)C3=CC=CC=C3 +170,9.473065399308567,9.473065399308567,0.0,-0.06779619343704524,0.4051310457361192,460.2099999999999,436.018,458.02045220799994,132,0,0.1571630184285366,-0.5042598931005284,0.5042598931005284,0.1571630184285366,1.0416666666666667,1.8333333333333333,2.625,79.90500067347232,9.97945879844006,2.158139482626341,-2.268809913872185,2.251016761149596,-2.3619112983577377,8.928011654606175,0.4028006923215325,2.5449528719473737,1.4399992617003857e-06,652.6659289412574,15.363596551749426,13.365259831377388,16.791403937568948,10.720346690612276,7.781983014297805,7.781983014297805,5.814274007249923,5.814274007249923,4.160142145946475,4.160142145946475,2.8875646838700266,2.8875646838700266,-1.2399999999999993,138325.8234489556,20.80393673110721,9.91153518747432,5.3955247981545575,163.38591495491448,20.846631997694075,0.0,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,33.962901704252566,24.26546827384644,55.13322546346942,18.2739835097441,0.0,10.213054789681411,39.65028797893613,0.0,5.316788604006331,0.0,25.30430569792599,18.406301415831482,53.59147246262526,0.0,11.49902366656781,10.633577208012662,5.687386274683562,11.49902366656781,33.962901704252566,29.344408430654518,12.841643245852019,0.0,17.54772460632,42.46456947923127,0.0,0.0,0.0,64.52,0.0,10.213054789681411,0.0,45.46192537082038,6.041840829147961,37.91542917230018,17.31720483484217,6.06636706846161,6.06636706846161,34.899045481859105,0.0,0.0,0.0,0.0,25.803257958648818,3.673216963912311,-0.120523789388431,13.930800421966754,3.0997146517136596,1.780200459813555,0.0,0.3333333333333333,24,4,4,0,1,1,2,0,2,4,4,6,5,0,0,0,3,3.8126000000000047,109.16300000000001,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,C1CC2=CC=CC=C2NC1CNCCC3=CC(=C(C=C3)O)O.Br.Br +171,3.6497064209573225,3.6497064209573225,0.0,0.0,0.79931740307877,330.90299999999996,303.687,330.186276544,124,0,0.038872088126652174,-0.3807983283707409,0.3807983283707409,0.038872088126652174,1.0869565217391304,1.9130434782608696,2.739130434782609,35.453001036127766,9.978954832802952,2.1575239273613627,-2.268935520481999,2.233257517932544,-2.3620079022164524,5.85304534691435,0.5603919172854723,2.5449528719473737,1.9199980312020576e-06,639.2888420414753,15.363596551749426,14.06258434991361,14.879080930841337,10.720346690612276,8.334769418797844,8.334769418797844,6.409818588942407,6.409818588942407,4.6916367479449965,4.6916367479449965,3.1220737335825492,3.1220737335825492,-1.5099999999999996,138325.8234489556,17.837805387938833,8.372415786496303,4.728462602366378,145.65502070697016,10.633577208012662,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,36.39820241076966,67.97486870932144,18.2739835097441,0.0,0.0,18.09441943586354,0.0,5.316788604006331,0.0,39.15178009730724,18.406301415831482,64.71837544601925,0.0,0.0,10.633577208012662,5.687386274683562,0.0,12.407033161179976,19.13135364097311,12.841643245852019,13.847474399381248,28.674627589713992,42.46456947923127,0.0,0.0,0.0,24.06,0.0,0.0,0.0,12.407033161179976,6.041840829147961,19.51033443475116,40.78283548732357,0.0,0.0,66.94562108662518,0.0,0.0,0.0,0.0,7.255681950057851,6.963864109261248,0.0,15.996857989416265,3.5047192430818876,6.445543374849416,0.0,0.4,23,2,2,0,1,1,2,0,2,2,2,3,5,0,0,0,3,4.284240000000004,101.91140000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CC1=C(C=C(C=C1)CCNCC2CCC3=CC=CC=C3N2)C.Cl +172,3.6497064209573225,3.6497064209573225,0.5506054736709496,0.5506054736709496,0.818240158331576,294.442,268.234,294.209598832,116,0,0.038872088126652174,-0.3807983283707409,0.3807983283707409,0.038872088126652174,1.0909090909090908,1.9545454545454546,2.8181818181818183,14.99251309776475,9.978954832808238,2.157518179654357,-2.2689355128123285,2.233249442961947,-2.3620078994125406,5.532736785334867,0.5603919173159797,2.5449528719473737,1.4318351860785823,633.3544126621846,15.363596551749426,13.654336059449747,13.654336059449747,10.720346690612276,8.334769418797844,8.334769418797844,6.409818588942407,6.409818588942407,4.6916367479449965,4.6916367479449965,3.1220737335825492,3.1220737335825492,-1.7999999999999996,138325.8234489556,15.109422936449963,6.973167843515635,3.689789205339765,133.50192745442072,10.633577208012662,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.39820241076966,67.97486870932144,18.2739835097441,0.0,0.0,5.687386274683562,0.0,5.316788604006331,0.0,39.15178009730724,18.406301415831482,64.71837544601925,0.0,0.0,10.633577208012662,5.687386274683562,0.0,0.0,19.13135364097311,12.841643245852019,13.847474399381248,28.674627589713992,42.46456947923127,0.0,0.0,0.0,24.06,0.0,0.0,0.0,0.0,6.041840829147961,19.51033443475116,40.78283548732357,0.0,0.0,66.94562108662518,0.0,0.0,0.0,0.0,7.255681950057851,6.963864109261248,0.0,15.996857989416265,3.5047192430818876,6.445543374849416,0.0,0.4,22,2,2,0,1,1,2,0,2,2,2,2,5,0,0,0,3,3.862440000000003,94.66340000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CC1=C(C=C(C=C1)CCNCC2CCC3=CC=CC=C3N2)C +173,10.124863538020556,10.124863538020556,0.4332160703787685,-0.4425214684639289,0.7898714831371636,282.387,260.21099999999996,282.17321332399996,110,0,0.09138944444596209,-0.3870836291092888,0.3870836291092888,0.09138944444596209,1.0952380952380953,1.8571428571428572,2.7142857142857144,16.267227881684065,9.978917595320162,2.166788868541518,-2.272719628004103,2.234558148351879,-2.370108889748727,5.532623310155351,0.17401075819389722,2.552575758274049,1.4651777290165335,570.4408264086574,14.493353063746348,12.126493681332034,12.126493681332034,10.326499840494924,7.608988073820783,7.608988073820783,5.621812851092159,5.621812851092159,4.051897867972213,4.051897867972213,2.8413495525556587,2.8413495525556587,-1.8399999999999994,100275.38608803773,14.112237163246272,6.74349609375,3.626951209961625,125.56627697782353,15.740104602853368,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.53093654769288,30.034913297707618,24.818739915656675,6.103966387748303,5.106527394840706,5.687386274683562,0.0,5.316788604006331,0.0,24.987450462748285,18.406301415831482,65.72420659954848,0.0,0.0,10.633577208012662,5.687386274683562,0.0,0.0,24.237881035813814,6.4208216229260096,0.0,23.651690994068304,54.59730361615449,0.0,0.0,0.0,44.29,6.103966387748303,5.106527394840706,0.0,0.0,12.586597235060536,24.94985114346159,11.250837766380558,0.0,30.33183534230805,34.899045481859105,0.0,0.0,0.0,0.0,17.062855711741896,3.6149787898656047,0.0,18.71878179904244,1.8096654296347656,1.46038493638196,0.0,0.3333333333333333,21,3,3,0,1,1,2,0,2,3,3,3,5,0,0,0,3,2.7365000000000017,86.44520000000004,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2=CC=CC=C2NC1CNCC(C3=CC=CC=C3)O +174,13.115955320833567,13.115955320833567,0.3388143004115227,-1.1155790580120946,0.37845742491934464,451.52600000000024,426.3260000000002,451.18959166,170,0,0.33967761464336865,-0.44013870819078743,0.44013870819078743,0.33967761464336865,0.9411764705882353,1.6764705882352942,2.4411764705882355,16.567782582719087,9.778164598898266,2.5563475191976917,-2.356039834152514,2.57297504645129,-2.3346554306080156,5.967165030614844,0.022137300161574416,3.3533819240821297,1.668603540937056,1422.3444298355103,23.449018510446816,19.408802450540072,19.408802450540072,16.578883918754673,11.637784754991518,11.637784754991518,8.584019400024035,8.584019400024035,6.822639588125985,6.822639588125985,5.263336057684037,5.263336057684037,-4.06,110851109.814004,20.540123394131545,7.484693492944417,2.682763029737555,197.90129791762863,14.373635638450576,5.749511833283905,5.601050810983688,5.879988336435371,0.0,5.969305287951849,0.0,9.476340119217006,5.098681808301038,0.0,36.39820241076966,51.103046941379915,35.97016913836431,22.508217252926013,14.268263091671919,11.656691562635412,0.0,9.780484743446223,0.0,26.37226241005556,17.98942254267563,100.7441387831758,0.0,17.316886444402837,9.636772684650527,5.687386274683562,11.629500169719275,0.0,28.839302843223223,10.337913764783737,6.923737199690624,46.58974554508951,72.79640482153933,0.0,5.687386274683562,0.0,56.59,5.601050810983688,4.794537184071822,0.0,5.969305287951849,17.192951661416274,46.84856783113172,0.0,4.681802935145185,73.65377495276834,24.813751198693335,14.572407715901136,14.693338293650795,0.0,15.380021048976676,4.8422888321995465,4.530698814247922,0.8934858696565047,23.61751721058156,0.0,7.959316597353665,0.0,0.21428571428571427,34,0,6,0,2,2,3,1,4,6,0,6,4,0,0,0,6,5.594920000000005,130.11749999999998,0,0,0,0,0,2,0,0,0,0,1,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,3,0,6,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)N(N=C5C)C6=CC=CC=C6 +175,5.774778911564626,5.774778911564626,0.06145833333333384,0.06145833333333384,0.6064618440138926,182.30699999999996,160.13099999999997,182.167065324,76,0,0.06569696204453719,-0.37556474731500833,0.37556474731500833,0.06569696204453719,1.5384615384615385,2.230769230769231,2.6923076923076925,16.49809238195567,9.794765673019182,2.297052309260437,-2.354173617810826,2.3328385333592663,-2.348895440761337,5.04810311187107,-0.057076915618005056,2.0454535833411955,2.5292545025503275,191.3011575472214,9.897341225498538,9.391375953589307,9.391375953589307,6.059678737419713,5.355554592187781,5.355554592187781,4.5582400274444215,4.5582400274444215,3.137476769535617,3.137476769535617,2.086533402320016,2.086533402320016,-0.30000000000000004,703.6360326693713,10.778740157480314,4.275696638896868,2.8365920276224585,82.17172532998563,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.64912463690315,52.87531971370193,6.606881964512918,5.601050810983688,4.736862953800049,0.0,0.0,0.0,5.917906046161393,52.558464478524215,6.606881964512918,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,12.207932775496605,4.736862953800049,5.917906046161393,46.95741366754052,11.64912463690315,0.0,0.0,0.0,9.23,0.0,0.0,0.0,5.601050810983688,5.917906046161393,6.606881964512918,19.26246486877803,5.573104530069267,0.0,33.770968905596376,4.736862953800049,5.774778911564626,0.0,0.0,0.0,1.6064106198034775,0.7047685185185184,0.0,6.101462585034013,9.562579365079365,0.0,0.8333333333333334,13,0,1,1,0,1,0,0,0,1,0,1,3,0,0,0,1,3.547900000000003,56.80300000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(C)(C)C1CCC(=CC1)C +176,10.432055461073318,10.432055461073318,0.38055555555555554,-1.7870370370370368,0.47086275325153176,192.21099999999998,176.08299999999997,192.099773612,78,0,0.15131916943322282,-0.3906046452473559,0.3906046452473559,0.15131916943322282,1.4615384615384615,1.9230769230769231,2.1538461538461537,16.50023609033045,9.89799342409304,2.410464228599087,-2.336676620975165,2.1843610543423564,-2.547627082497253,5.581694902455314,-0.1722500638134674,2.041307892938148,4.602002083254281,165.91732137225364,10.646264369941973,7.967538444186105,7.967538444186105,5.873444553392657,3.941024593545114,3.941024593545114,3.203648939209996,3.203648939209996,2.0092927942854963,2.0092927942854963,1.0885376544904646,1.0885376544904646,-0.48999999999999994,449.08773644639257,12.51,4.66430143286322,2.7347763701197003,76.9516144147445,24.85098232239399,17.808983586480295,6.286160523129555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.847474399381248,7.109797541277533,6.103966387748303,24.85098232239399,6.286160523129555,0.0,0.0,0.0,37.760424373609844,7.109797541277533,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.6284902231578,9.53140013787187,0.0,13.847474399381248,0.0,0.0,0.0,0.0,86.99000000000001,23.912949974228596,15.007591973753234,0.0,0.0,6.286160523129555,0.0,20.95727194065878,0.0,0.0,4.736862953800049,5.106527394840706,4.64638888888889,0.0,10.432055461073318,28.009812452758887,-1.7870370370370368,0.0,0.0,-3.3348611111111115,2.5452508503401363,1.2383904950869238,0.875,13,3,5,0,0,0,0,0,0,5,3,5,5,0,0,0,0,-1.3070000000000002,45.17240000000002,0,3,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C(C(C)(C(C=O)OC)O)O)O +177,12.695466742252457,12.695466742252457,0.1010851284958425,-0.48094293272864697,0.6059132003213764,275.30800000000005,258.17199999999997,275.126991404,106,0,0.2816460243704827,-0.329883579514035,0.329883579514035,0.2816460243704827,1.25,1.85,2.45,16.628427623657014,10.08758003991185,2.4243506940101396,-2.3898892496629855,2.3216317260135324,-2.54175436970047,5.983305121918361,-0.38471333810688085,2.6977383207395835,1.9244515744985478,546.3500395782862,14.27565640300939,11.358914397775411,11.358914397775411,9.57538740046941,6.822896450475035,6.822896450475035,5.592889479347791,5.592889479347791,4.230408117951013,4.230408117951013,3.3980954796563485,3.3980954796563485,-1.95,46509.00864955042,13.052605705188398,4.863909706783758,2.0559665111886227,116.67344289056169,9.799819461700956,5.563451491696996,0.0,0.0,11.594566004035068,0.0,14.908855452837393,0.0,0.0,0.0,12.13273413692322,25.95568229699082,31.23956153858268,4.923311048817671,9.717848232889493,11.594566004035068,0.0,9.799819461700956,0.0,24.925324904147942,20.13718479450234,39.943238034309005,0.0,0.0,0.0,5.687386274683562,0.0,0.0,52.8511766926684,0.0,10.114318268765572,23.199631921620835,24.26546827384644,0.0,0.0,0.0,66.69,4.923311048817671,14.908855452837393,0.0,29.241699154027984,0.0,25.93115605767717,6.06636706846161,18.19910120538483,4.899909730850478,11.947581713527669,0.0,0.0,0.0,27.371955467372135,11.066307949105568,0.10627881708238918,-0.1963888888888885,6.5897420634920625,1.974956065759637,1.7001412509448224,2.053673941798942,0.5,20,0,6,0,2,2,1,0,1,4,0,6,2,0,2,2,3,1.5133999999999994,73.57290000000003,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,3,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CC2CCC(C1)N2C(=O)C3=CC=CC=C3[N+](=O)[O-] +178,12.325876835289263,12.325876835289263,0.27577808043341623,-4.215308960074354,0.2878552322176494,423.4720000000001,406.3360000000001,423.055877264,148,0,0.3238455461509099,-0.49676588839160496,0.49676588839160496,0.3238455461509099,1.1071428571428572,1.7142857142857142,2.2142857142857144,33.14984057012047,10.170967903236452,2.2281723178770405,-2.0954671070105744,2.254506992705449,-2.3131779977054405,8.694793314827983,-0.1256623587676504,2.621198916723941,2.08013806554353,972.9572398486912,20.7338400397525,14.895531242453552,16.528524404309003,13.174853712509448,7.80920942400525,10.582606086139222,5.451374657698306,8.70861790754751,3.3179019966669143,5.202341333514113,2.017689215251187,3.5710209705678433,-2.7599999999999993,1060474.1729325051,21.539068634741227,9.440293968002715,6.758781027714093,164.89814547699112,10.05365155780638,5.749511833283905,5.783244946364939,6.041840829147961,5.907179729351506,9.150139886029162,14.141824241834009,0.0,18.64629723558773,0.0,0.0,55.4546737473835,21.37676772658806,12.797183815961095,27.296484179962995,43.00923508749946,0.0,0.0,10.228500251258795,17.86106150435636,12.426586145283864,48.53093654769288,0.0,5.749511833283905,10.05365155780638,11.374772549367124,5.749511833283905,10.793897976386724,37.81260990416124,18.739214254172808,0.0,6.923737199690624,63.65492027446945,0.0,0.0,0.0,134.48999999999998,26.882405390893567,18.00687135247258,0.0,15.689381451904499,17.12428438265103,0.0,38.299003014814595,24.26546827384644,0.0,15.545288855265127,9.289612827490412,35.474878807790304,0.0,24.381044312646495,10.228358147826267,0.7796534717492247,-0.5095460420228166,10.921608564367125,0.0,1.2253317688671224,-2.417995697890382,0.17647058823529413,28,2,9,0,0,0,2,0,2,8,2,11,8,0,0,0,2,3.270100000000001,104.45630000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)C(C(=O)NC1=CC=C(C=C1)OC)N=NC2=CC=C(C=C2)SS(=O)(=O)O +179,3.7318787513092166,3.7318787513092166,0.5909030402284369,0.5909030402284369,0.9389916805766491,307.4409999999999,282.24100000000004,307.20484780000004,120,0,0.03912797518393287,-0.3807885996956695,0.3807885996956695,0.03912797518393287,0.8695652173913043,1.608695652173913,2.4347826086956523,15.267343299419696,9.97482377860014,2.2249704040086016,-2.384935965841191,2.2471262135181793,-2.4966055927774597,5.5342322038544784,0.24292842815647617,2.6297472015741614,1.3042621126337592,632.3448626493257,15.48491689530907,13.61767735120201,13.61767735120201,11.38214273316075,8.751504605662566,8.751504605662566,6.6602886749532795,6.6602886749532795,5.111345472814017,5.111345472814017,3.7769954659583336,3.7769954659583336,-1.9999999999999996,377463.39432514884,14.583333333333334,6.629935720844812,3.347107438016529,138.4659014576902,10.216698334856808,0.0,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,36.39820241076966,36.60419594293384,50.14039540807796,0.0,0.0,11.374772549367124,0.0,4.899909730850478,0.0,18.88348407499998,42.940480364419685,60.160755107851486,0.0,0.0,10.216698334856808,11.374772549367124,0.0,0.0,43.66553258956131,6.4208216229260096,0.0,11.984273114623004,54.59730361615449,0.0,0.0,0.0,18.509999999999998,0.0,0.0,0.0,0.0,6.041840829147961,32.72378202956288,29.779867286916136,0.0,0.0,69.71391168186179,0.0,0.0,0.0,5.116210133744856,3.7318787513092166,4.167765904555644,0.0,20.11432372412309,2.4521163023417714,5.751038517258755,0.0,0.4,23,1,3,0,2,2,2,0,2,3,1,3,3,0,1,1,4,3.235500000000002,97.26870000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2=CC=CC=C2NC1CN3CCN(CC3)C4=CC=CC=C4 +180,9.919570566618727,9.919570566618727,0.1703432592172669,0.1703432592172669,0.7818120828536256,339.47900000000004,310.24700000000007,339.219829168,134,0,0.11537231516860574,-0.5079666452002697,0.5079666452002697,0.11537231516860574,1.04,1.84,2.56,16.25649079329714,9.753869312015748,2.383523022736802,-2.3031888528414806,2.3973996806513433,-2.318050728807762,5.343557191949969,0.301701526173535,3.0420225467500788,1.6778878756991764,682.681504543732,17.700459844932894,15.117297189509266,15.117297189509266,12.11012211150679,9.40995164720195,9.40995164720195,7.376806876488447,7.376806876488447,5.553311893972045,5.553311893972045,4.033932993827981,4.033932993827981,-1.9999999999999993,639250.6179740615,17.8112,7.92,4.345679012345679,150.48038849059324,15.11296452053189,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.030848719389084,61.19959253193103,18.50450328122193,0.0,10.213054789681411,0.0,0.0,4.899909730850478,0.0,44.442835783717456,19.634269217737724,59.65783953108687,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,34.747233738269614,11.83581209232279,0.0,43.73392667478865,48.53093654769288,0.0,0.0,0.0,43.7,0.0,10.213054789681411,0.0,5.41499046939678,11.49902366656781,32.47591246358975,30.38936785217202,18.19910120538483,24.26546827384644,17.89001399900271,0.0,0.0,0.0,2.54817932728647,19.32463548851557,2.7206184187785922,0.6975065594658161,15.3979828775275,5.772226005078395,5.455517990014327,0.0,0.45454545454545453,25,2,3,0,1,1,2,0,2,3,2,3,7,0,1,1,3,4.474200000000006,102.17760000000006,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC1(CCN(C1)CCC2=CC=C(C=C2)O)C3=CC(=CC=C3)O +181,11.34182497380461,11.34182497380461,0.10128370885901528,-0.30106210160613056,0.47380661358847354,409.5260000000002,378.2780000000002,409.225308472,160,0,0.30752410202529823,-0.4267335851184584,0.4267335851184584,0.30752410202529823,1.0,1.7,2.3666666666666667,16.538096378702036,9.758270397091971,2.3830783826891953,-2.3013221881717123,2.395782744161921,-2.317745488892448,5.692897828273451,-0.13239265476496345,3.113468347930887,1.6446736312727377,876.9722915139916,21.56226716449869,18.148756379178252,18.148756379178252,14.397815811741495,10.687482923093583,10.687482923093583,8.165547620018208,8.165547620018208,5.771034737186958,5.771034737186958,4.444470658748903,4.444470658748903,-2.6599999999999997,5504699.21625555,22.034836505367572,9.896646254677307,5.695554732696267,178.53688198849235,14.373635638450576,11.49902366656781,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,37.61002709646307,61.19959253193103,32.35197768060318,0.0,19.06280027574374,11.938610575903699,0.0,4.899909730850478,0.0,51.869488560172684,19.634269217737724,59.65783953108687,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,0.0,36.4727895244919,21.424886460466432,0.0,51.16057945124389,48.53093654769288,0.0,0.0,0.0,55.839999999999996,0.0,9.589074368143644,0.0,17.35360104530048,11.49902366656781,45.31755570944176,24.974377382775238,0.0,42.46456947923127,17.89001399900271,9.473725907600098,10.422839550374515,0.0,24.91282074602433,0.0,2.5939536887767822,0.6232951915602813,15.778720487513205,4.290822271254305,8.127548064496581,0.0,0.44,30,0,5,0,1,1,2,0,2,5,0,5,8,0,1,1,3,4.523500000000004,116.84900000000006,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC1(CCN(C1)CCC2=CC=C(C=C2)OC(=O)C)C3=CC(=CC=C3)OC(=O)C +182,13.234029856742769,13.234029856742769,0.02008508476852633,-0.0648260307847246,0.4147469463144602,454.6110000000003,416.30700000000024,454.283157696,180,0,0.264409061468006,-0.49668760723926647,0.49668760723926647,0.264409061468006,1.0606060606060606,1.8181818181818181,2.515151515151515,16.486683165026665,9.995998272204487,2.2269342887244017,-2.3391371248392234,2.2440197107427076,-2.4148123491291735,5.942070876444374,-0.12017336703435792,2.847664219136478,1.6241856189755899,855.4547882388835,23.468044558434503,20.294640587427484,20.294640587427484,16.100886748174155,12.107067916161354,12.107067916161354,8.627839079432308,8.627839079432308,6.226156378277408,6.226156378277408,4.1525822144869,4.1525822144869,-2.7299999999999995,28063560.01973684,24.90347401250815,13.09211597361896,7.670569420320287,197.97862301695207,24.010408323101103,17.248535499851716,6.606881964512918,0.0,5.907179729351506,0.0,4.794537184071822,0.0,0.0,0.0,25.831747514004253,75.67391729106346,24.340350578205708,13.716679505790452,19.005126045471968,11.594566004035068,0.0,4.899909730850478,0.0,51.49050776639464,45.36065599565619,48.53093654769288,0.0,17.248535499851716,19.110498592250625,5.687386274683562,17.248535499851716,0.0,57.309676554155644,4.794537184071822,0.0,45.448666937246685,48.53093654769288,0.0,0.0,0.0,51.24000000000001,0.0,4.794537184071822,0.0,12.514061693864424,24.94299103285736,42.993631215941974,19.26246486877803,7.109797541277533,53.430846278543356,18.871318913218293,14.210588861400147,16.91103827948669,0.0,17.475659641261217,0.0,0.8343375739058183,2.143690278247441,15.63037910308493,6.7518653440561724,4.598985155268858,3.820711291355538,0.5185185185185185,33,0,6,0,1,1,2,0,2,5,0,6,12,0,1,1,3,5.160500000000005,132.573,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CCCCOC1=CC=C(C=C1)OCC(=O)N(CCC2CCCCN2C)C3=CC(=CC=C3)OC +183,13.238886637418004,13.238886637418004,0.0057995028131838655,-1.2077777777777776,0.0978186254589303,671.7040000000004,630.3760000000004,671.2802571320001,260,0,0.3244239918763463,-0.4973069307112213,0.4973069307112213,0.3244239918763463,0.8125,1.3125,1.75,16.640751044115966,10.161538343406052,2.2985279523899886,-2.326664876978876,2.3857915073987046,-2.4701445561393527,5.947213016571009,-0.4040513047572158,3.06932878807384,4.185416271835494e-07,1478.8327584303483,35.80238966157533,27.56636490703009,27.56636490703009,22.85621202339675,15.203970472166583,15.203970472166583,10.362690028999033,10.362690028999033,7.088226470765262,7.088226470765262,4.478804226035144,4.478804226035144,-5.510000000000001,14760062502.200724,38.67183547558738,19.219896759877013,11.379576393832563,277.43559833537336,29.116935717941807,17.248535499851716,6.606881964512918,0.0,17.344077837318974,11.374772549367124,35.13749199036854,0.0,0.0,0.0,27.19203322199788,74.96500818213467,18.2739835097441,40.619346789166684,38.88158658676569,28.656724828085753,0.0,4.899909730850478,0.0,46.578432873762466,44.85774041889157,91.00662549091281,0.0,22.99804733313562,19.110498592250625,22.74954509873425,22.99804733313562,0.0,76.68322151868475,4.794537184071822,30.342954806296717,40.53659204461451,60.6636706846161,0.0,0.0,0.0,200.89,37.58160380378761,35.13749199036854,0.0,18.555902523012385,24.48912793472004,49.662322404841106,0.0,7.109797541277533,53.430846278543356,32.59485852961298,19.31711625624085,16.772908977355147,0.0,45.13915791212047,40.21403628117913,-2.1696961090117926,0.9220692696224393,15.889872257030865,2.1253177664831284,11.805848662272258,1.6338183162816837,0.40625,48,1,16,0,0,0,3,0,3,12,1,16,17,0,0,0,3,6.133200000000008,178.13999999999953,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,5,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,3,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,3,3,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CCCCOC1=CC=C(C=C1)OCC(=O)N(C2=CC=C(C=C2)OC)C(C)CN(CC)CC.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-] +184,12.665823762777226,12.665823762777226,0.037384018932540286,-1.3091335453934658,0.20592621079065324,528.6030000000001,513.4830000000001,525.94235998,166,0,0.40768370682876737,-0.444675017916073,0.444675017916073,0.40768370682876737,0.9032258064516129,1.4516129032258065,2.0,35.50257316610169,10.132098937279933,2.280891819055573,-2.185352208315868,2.478194266085879,-2.434480783734564,6.553596061304446,-0.13649236192845746,2.7533911978661973,2.14442586058779,958.3940530005717,23.129027554137913,15.593836045252475,19.373480775344753,14.611968660678603,8.60039526646728,10.490217631513417,6.0837755692939695,7.973597934340104,3.8409473723700853,6.083019047712384,2.288675429159593,3.4868629418117876,-1.899999999999999,4690677.244684854,25.36136576858975,11.643423925615407,7.051993250835357,202.1608329005115,20.524181988768614,22.69398942114353,5.749511833283905,5.907179729351506,0.0,12.062545358890265,4.794537184071822,9.589074368143644,0.0,0.0,88.33653479347062,11.984273114623004,6.4208216229260096,15.067899941223978,23.85733745981556,75.97442453940434,0.0,5.316788604006331,5.733667477162185,25.490366039512896,0.0,61.008453402711666,0.0,5.749511833283905,15.787319034968565,4.794537184071822,5.749511833283905,58.00469945116258,24.01156591738973,20.93281928645661,0.0,18.405094737549014,30.33183534230805,25.11316656870663,0.0,0.0,107.72000000000001,24.01156591738973,14.383611552215466,0.0,50.31120361235546,0.0,5.563451491696996,0.0,24.26546827384644,6.06636706846161,5.316788604006331,73.21209283592486,10.279342905031786,29.925577895416886,35.96241228302638,1.3384415119853093,5.870960101646534,-2.043215124110385,7.56409800779086,-1.3046780062992787,-0.037384018932540286,0.0,0.21052631578947367,31,3,7,0,0,0,2,0,2,5,2,12,8,0,0,0,2,5.419500000000003,119.1061,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,1,2,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)COC(=O)NC(CCC(=O)N)C(=O)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl +185,10.437000188964475,10.437000188964475,0.2931660997732426,0.2931660997732426,0.8572276290021841,260.377,236.18499999999995,260.177630008,104,0,0.16071285632330048,-0.5040571084036436,0.5040571084036436,0.16071285632330048,1.263157894736842,2.0,2.526315789473684,16.47408678574859,9.646823387688825,2.6130864921365835,-2.394090210499643,2.7117674042087296,-2.3074290343319737,5.4842580123998514,0.1331872771515304,2.713994013954017,2.0594428973484686,505.9835708010821,13.836498814253964,12.363533575471594,12.363533575471594,8.914850452942252,7.274319835071368,7.274319835071368,7.061148384729099,7.061148384729099,6.419573144324087,6.419573144324087,4.659172759063382,4.659172759063382,-1.18,25402.9839706096,12.833714754689277,3.908065161438623,1.488383861548302,115.3418830525041,9.843390348640755,0.0,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.903945735995094,47.994624968355986,5.563451491696996,7.109797541277533,9.843390348640755,0.0,0.0,0.0,16.747886984954953,45.95158251401129,7.109797541277533,23.762552697081826,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,12.216324936118239,0.0,16.747886984954953,51.51503400570829,18.19910120538483,0.0,0.0,0.0,29.46,0.0,5.106527394840706,0.0,0.0,28.24691065152276,11.48135753785839,19.26246486877803,7.109797541277533,12.13273413692322,26.83757866753348,4.736862953800049,5.2601988851096,0.0,0.0,10.437000188964475,1.7420747118291762,2.1858385298563867,5.90308130196523,3.806489197530864,7.21563066893424,1.6163531824766944,0.6470588235294118,19,1,2,2,0,2,1,0,1,2,1,2,2,2,0,2,3,4.330600000000004,76.62880000000006,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(C2CCC1(C(C2)C3=C(C(=CC=C3)OC)O)C)C +186,12.769971025447216,12.769971025447216,0.30401234567901225,-0.30703609221466355,0.42801902299180866,434.15199999999993,430.1199999999999,431.84068208800005,120,0,0.20319271318197726,-0.2878623490569455,0.2878623490569455,0.20319271318197726,0.5833333333333334,0.9166666666666666,1.25,35.498978064260704,10.076069078310214,2.3921082134759857,-1.9952302365842534,2.542006945251592,-2.0252932447770484,8.08476720674958,0.10130003752262727,3.0666637368352347,1.8972338751269,918.5573110842656,17.170843917394798,11.454252130650865,16.110961076580136,11.396754605515326,6.552041022455962,9.696892076348325,4.987286205961027,8.657328165242765,3.598647975943053,7.655456138235191,2.5119589599264445,6.016128051712964,-0.6199999999999994,397445.75362132007,16.827325236052538,5.974402957791849,2.357014705012686,165.02932960224945,0.0,0.0,0.0,11.566489892729878,0.0,0.0,9.589074368143644,0.0,0.0,0.0,69.92752945971229,24.26546827384644,9.79096695103555,41.02770926613938,9.589074368143644,81.49401935244217,0.0,0.0,0.0,9.79096695103555,0.0,65.29317753998583,0.0,0.0,0.0,0.0,0.0,69.92752945971229,11.566489892729878,0.0,0.0,20.715977351537635,43.86670825266208,20.090533254965305,0.0,0.0,34.14,0.0,9.589074368143644,0.0,11.566489892729878,50.81867621717494,23.52376989878223,0.0,24.26546827384644,0.0,0.0,46.40375956093006,0.0,26.912059012905566,27.283553162005543,1.4701848352509748,0.6633641975308651,-0.6140721844293271,6.396022087847485,0.0,0.0,0.0,0.0,24,0,2,0,2,2,2,0,2,4,0,8,0,0,0,0,4,6.788800000000001,100.32499999999997,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,2,0,2,0,0,0,0,0,0,0,4,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,C1=CC(=C2C(=C1Cl)C(=O)C(=C3C(=O)C4=C(C=CC(=C4S3)Cl)Cl)S2)Cl +187,12.115451625094483,12.115451625094483,0.09444444444444411,-4.5771450617283955,0.45157768676231663,223.175,219.143,222.991484028,76,0,0.41616173160044523,-0.2582742354327563,0.41616173160044523,0.2582742354327563,1.3571428571428572,1.9285714285714286,2.357142857142857,32.11691132609223,10.171221172350917,2.3201626208723973,-2.0568909934751654,2.3332098395877394,-2.0508588010912323,7.80056546577148,-0.3875036484294998,2.016936410311966,3.267886414704282,377.6879236408014,10.930721420318145,6.576867998524201,7.471295189524117,6.32038577068581,3.367342548396495,3.814556143896453,2.4583623781118566,2.940168065608997,1.4994372289998374,1.8776078723734038,0.845998658576341,1.0667336383558967,-1.2400000000000002,865.2657200238334,10.838369905956114,3.4870484682587826,2.164682093425606,82.1009938285738,0.0,0.0,0.0,0.0,5.687386274683562,6.176298517443475,10.114318268765572,0.0,13.171245143024459,12.628789148012991,0.0,12.13273413692322,6.06636706846161,15.38224601603244,18.09455619184213,18.316175422696553,0.0,0.0,0.0,11.071781992961249,0.0,33.876870965847395,0.0,0.0,0.0,18.858631417708022,0.0,12.628789148012991,4.923311048817671,6.176298517443475,10.114318268765572,5.563451491696996,23.094584680902607,0.0,0.0,0.0,43.14,22.350447332641703,23.285563411790033,0.0,4.895483475517775,6.06636706846161,12.13273413692322,0.0,0.0,0.0,12.628789148012991,0.0,36.34635487528345,3.6711866969009828,9.290627362055934,10.290256991685563,-1.7035570987654314,0.0,2.1544984567901238,-4.5771450617283955,0.0,0.0,0.14285714285714285,14,0,3,0,0,0,1,0,1,3,1,7,1,0,0,0,1,2.9023000000000008,45.350400000000015,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])S +188,10.298587490551776,10.298587490551776,0.07189814814814799,-0.4755045351473921,0.3651782349295024,281.05300000000005,272.98900000000003,280.96612449599996,66,0,0.3812991831573202,-0.3577567633154133,0.3812991831573202,0.3577567633154133,1.8333333333333333,2.5,2.9166666666666665,126.91270399424481,10.614363332314612,2.1319815722589497,-1.9442142413491386,2.096110209043202,-1.9849431813803429,14.108756763926019,-0.3889300567408999,2.335816394478631,2.919694401183675,296.9833465484501,9.137828201504695,6.527665671999548,8.68516396317587,5.647065707741407,3.3899385949412637,4.91552026703043,2.285801662052385,3.3645508076405464,1.47579620607678,1.958227490117769,0.8970413213786878,1.4167887951057443,-0.6600000000000001,553.5884854914356,9.428183421516756,3.833218469153766,1.9314359683620552,83.07982319478634,14.681417916556928,6.196843571613076,0.0,5.824404497999927,0.0,5.817862777835028,0.0,0.0,0.0,0.0,22.590870627068057,9.90728956976488,17.89604600789761,0.0,4.923311048817671,28.408733404903085,0.0,9.551078168738563,0.0,13.4684936056032,4.42755240229441,22.135566338378577,0.0,0.0,0.0,5.817862777835028,0.0,22.590870627068057,18.901941619850643,6.544756405912575,17.038055468456196,5.824404497999927,6.196843571613076,0.0,0.0,0.0,60.959999999999994,4.923311048817671,10.114318268765572,0.0,5.817862777835028,5.824404497999927,10.972308808206986,6.196843571613076,11.49083684748198,0.0,27.574849148015264,0.0,2.7050472411186695,2.2157526832955408,13.61238851095994,10.298587490551776,0.0,0.6210333333333335,0.0,1.4662648148148147,2.534259259259259,0.0,0.5,12,0,5,0,0,0,0,1,1,4,0,6,3,0,0,0,1,1.53472,52.50540000000001,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=NC(=CN1CCI)[N+](=O)[O-] +189,9.845024565381708,9.845024565381708,0.4059560027714788,-1.3221182917611494,0.5973392384846757,272.322,256.19399999999996,272.071844612,100,0,0.13630864850245666,-0.39356767365974954,0.39356767365974954,0.13630864850245666,1.0,1.6666666666666667,2.2777777777777777,32.16669594978598,10.004664189415305,2.43158044411216,-2.3912028911905163,2.3246061610777606,-2.569872086276823,7.994264581182564,-0.20522486889366298,2.404691583827362,2.076535233402352,371.9903362400864,13.120955864630139,9.585960436010367,10.402457016938094,8.6302289553358,5.654320587996957,6.533973399251852,4.128180331686435,5.299902729578768,2.8438913350500146,4.010492272619549,1.7979160334870516,2.879124832281338,-0.6300000000000001,13398.941505086063,13.793639285490979,6.008353549959613,2.850197733946062,109.02881491600358,25.162972533162872,29.851863922562288,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.960986154775945,12.13273413692322,4.895483475517775,6.606881964512918,25.162972533162872,11.761884949391115,0.0,0.0,0.0,34.747347398080066,6.606881964512918,30.33183534230805,0.0,0.0,0.0,0.0,0.0,11.761884949391115,56.88485546643802,4.736862953800049,0.0,0.0,35.227318817825825,0.0,0.0,0.0,90.15,36.4587458870752,15.319582184522117,0.0,0.0,0.0,4.895483475517775,11.761884949391115,0.0,30.33183534230805,0.0,9.843390348640755,5.387417800453514,1.2431018518518515,0.8766940665154953,38.18656494079113,-0.7194907407407409,0.0,9.285969965146553,-4.68763521457966,-0.4059560027714788,0.0,0.5,18,4,5,0,1,1,1,0,1,6,4,6,3,0,1,1,2,-0.4214000000000002,66.06620000000004,0,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)SC2C(C(C(C(O2)CO)O)O)O +190,10.80435941043084,10.80435941043084,0.0,-4.568159131708238,0.3521269980698716,261.2339999999999,253.16999999999996,261.007173016,84,0,1.0,-0.7440338394753861,1.0,0.7440338394753861,1.1764705882352942,1.8235294117647058,2.411764705882353,,,,,,,,,2.170625598296824,1.444999495100182e-06,669.3053876136413,11.922285251880867,9.044308372493166,11.860804953420892,7.376028663351636,4.359140487668561,5.767388778132424,3.3770964544219377,4.756749265676832,2.2187173625727157,3.0317698921578575,1.473351627725845,2.0006239019318657,-0.7899999999999998,3312.374663000953,14.271690314620606,4.832497950968312,2.908261129393156,120.28922773319347,15.392944745693256,15.86763869231746,0.0,0.0,0.0,29.557286032607934,0.0,8.417796984328938,0.0,0.0,6.06636706846161,29.651692488311237,11.073610489148358,4.895483475517775,47.63436028546794,26.577961562646706,0.0,0.0,0.0,4.895483475517775,5.733667477162185,30.33183534230805,0.0,5.749511833283905,35.29095350977012,5.687386274683562,5.749511833283905,0.0,18.077074252860008,10.118126859033554,0.0,0.0,35.227318817825825,0.0,10.772448428929591,0.0,103.45,15.013610334551329,18.077074252860008,0.0,35.30679786589184,16.459834703613154,6.06636706846161,12.13273413692322,12.13273413692322,0.0,0.0,5.733667477162185,32.413078231292516,0.0,-0.45623015873015826,10.438356481481481,5.9704541052532125,-0.2784953703703701,6.730995842781557,0.0,0.0,-4.568159131708238,0.0,17,3,5,0,0,0,2,0,2,5,2,7,1,0,0,0,2,-1.9642999999999984,57.98840000000002,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)[O-])O)N.[Na+] +191,12.650102417140204,12.650102417140204,0.0,-0.48401359438020575,0.4487380497527911,467.9900000000002,433.7180000000002,467.2074654879999,178,0,0.3382395308024951,-0.49268769335204576,0.49268769335204576,0.3382395308024951,0.9375,1.5625,2.0625,35.45300150943404,10.002289932900801,2.181501491232315,-2.172110700628208,2.380675165983334,-2.1950925495614433,5.908209698876779,0.04710533256489483,2.7539307714007335,5.11999160308097e-06,859.7834242231988,22.965890847321376,19.890373587444394,20.70687016837212,14.798462713132386,10.177158442648734,10.177158442648734,7.668764275492441,7.668764275492441,4.766408429320791,4.766408429320791,3.0398544308625497,3.0398544308625497,-2.64,5362880.857341075,27.394059945504086,13.032750989361356,7.207039042711154,196.5099778686513,28.584224499850723,18.963275762309742,11.49902366656781,5.749511833283905,0.0,5.969305287951849,0.0,4.794537184071822,0.0,12.407033161179976,25.980208536304467,49.33925420029459,6.544756405912575,26.892844115529595,28.478851953072066,18.376338449131826,0.0,4.899909730850478,0.0,26.37226241005556,48.576374959612465,47.02218981739904,0.0,22.99804733313562,18.947451815200196,0.0,22.99804733313562,12.407033161179976,59.44558997841479,11.343744918312968,0.0,41.250272104705445,30.33183534230805,0.0,0.0,0.0,66.46000000000001,5.969305287951849,4.794537184071822,0.0,19.013915125692893,35.33677500222302,23.421171222590473,21.3293926238326,12.13273413692322,32.29444517073921,18.747384130231726,23.684314769000245,27.432471204260576,0.0,14.71764121458753,0.0,2.290982900452563,1.8697258354409898,9.06052511301429,0.0,5.771595857240073,8.52372454167064,0.4583333333333333,32,0,7,0,0,0,2,0,2,7,0,8,11,0,0,0,2,4.555000000000005,127.04550000000008,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,5,0,0,1,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)C1=C(C=C(C=C1)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC)OCCN(C)C.Cl +192,11.257067271352986,11.257067271352986,0.09421296296296244,-0.27354166666666657,0.5149300847289389,208.301,188.14099999999996,208.14632988,84,0,0.3299353395974544,-0.45861855253448985,0.45861855253448985,0.3299353395974544,1.4666666666666666,2.1333333333333333,2.533333333333333,16.544358571856844,9.697398853162717,2.622633110126217,-2.377525928582927,2.6570194759592876,-2.375721247316206,5.809738442811386,-0.15016756002076517,2.5006689661586106,2.1860629445674684,305.6578138422799,11.267584713501616,9.876974513242795,9.876974513242795,6.914850452942252,5.746522507092544,5.746522507092544,5.740108400804996,5.740108400804996,5.139026326696319,5.139026326696319,3.4967972657822135,3.4967972657822135,-0.79,2598.195055838796,10.718679495176234,3.098763659358965,1.266067886544484,91.69235839089677,4.736862953800049,6.103966387748303,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,27.35014728267037,30.5953613843362,11.49101057623066,0.0,9.53140013787187,5.969305287951849,0.0,0.0,16.747886984954953,46.1376428555982,0.0,12.654955790432378,0.0,0.0,0.0,0.0,0.0,0.0,12.073271675700152,9.53140013787187,16.747886984954953,40.0336764678499,12.654955790432378,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,17.488262145096932,11.332896515558172,6.4208216229260096,18.9176633526859,0.0,0.0,27.35014728267037,4.736862953800049,5.476041666666667,0.0,11.257067271352986,0.0,0.46771164021164024,0.43952806122448973,0.0,4.854955357142857,10.338029336734694,0.0,0.7692307692307693,15,0,2,2,0,2,0,0,0,2,0,2,2,2,0,2,2,2.9304000000000014,59.30600000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(C2CCC1(C(C2)OC(=O)C=C)C)C +193,4.137043178382465,4.137043178382465,0.837824074074074,0.837824074074074,0.6836762261333457,224.26700000000002,212.171,224.106196384,84,0,0.13096174061252228,-0.2622436556547859,0.2622436556547859,0.13096174061252228,1.0588235294117647,1.9411764705882353,2.823529411764706,15.422500071802894,10.147452537837637,2.027739360651314,-2.0172182844851436,2.0902809813803613,-2.027035469324984,5.719313168359421,0.6064804051313587,2.8087941957922484,1.8164058635062563,615.4105614526277,11.501789232183626,9.321870097889937,9.321870097889937,8.432652990377571,5.604759736650311,5.604759736650311,3.9125726463813613,3.9125726463813613,2.7713329102136686,2.7713329102136686,1.8692930770593859,1.8692930770593859,-2.23,18470.630631529824,9.958232244520467,4.331014857285694,2.0147996811129443,98.91502907334802,0.0,5.516700717616262,0.0,0.0,0.0,0.0,4.9839785209472085,4.681802935145185,0.0,5.098681808301038,35.54522043796292,18.050640183084614,12.741599977525652,11.713544289229338,0.0,11.033401435232523,0.0,19.9778483600483,0.0,12.965578028838586,0.0,54.3553410456928,0.0,0.0,0.0,0.0,0.0,0.0,19.9778483600483,12.965578028838586,0.0,5.563451491696996,48.79188955399581,0.0,11.033401435232523,0.0,43.6,0.0,0.0,0.0,0.0,0.0,23.998979464071105,5.563451491696996,12.393687143226153,16.814537072068404,39.56151369874955,0.0,1.920648148148148,0.0,4.02866065832516,8.218445924666163,3.196017521206014,0.0,12.332447513338568,4.465956160241874,0.837824074074074,0.0,0.15384615384615385,17,0,4,0,0,0,1,2,3,4,0,4,3,0,0,0,3,2.068999999999999,65.46900000000002,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)CCN2C3=C(C=NC=C3)N=N2 +194,11.581198402200386,11.581198402200386,0.09789488673236901,-1.1491350151171578,0.46538655417839364,462.6310000000004,420.29500000000024,462.309372444,186,0,0.40788153388611936,-0.5079666451554682,0.5079666451554682,0.40788153388611936,0.9393939393939394,1.4242424242424243,1.8484848484848484,16.56707925802165,9.908019832965422,2.239280639560773,-2.3018474710271533,2.2221573405449693,-2.4420338109286006,5.799039579123851,-0.1389960667841922,2.752321972679218,2.536922957810587e-07,701.1929456587981,24.269373945685228,20.438798539770907,20.438798539770907,15.620012157643057,12.384572762765444,12.384572762765444,10.244158804090437,10.244158804090437,6.046976283556981,6.046976283556981,4.389470657976926,4.389470657976926,-2.2800000000000002,12516239.217198197,26.968231292408827,13.43244862461249,11.419094504945901,197.84919555510248,25.58349495149412,17.392403473415552,0.0,0.0,0.0,12.062545358890265,0.0,9.589074368143644,0.0,0.0,50.65766387447928,64.15068371939614,18.504503281221933,0.0,24.538992111625106,12.062545358890265,0.0,10.633577208012662,0.0,115.12682274968557,0.0,29.828919765543436,0.0,5.749511833283905,10.633577208012662,4.794537184071822,5.749511833283905,0.0,46.00217344699924,15.95222176079788,0.0,90.54287932002899,24.26546827384644,0.0,0.0,0.0,107.89,23.705436999021913,9.589074368143644,0.0,12.170333456209914,5.563451491696996,12.083681658295921,76.34095036618334,32.903945735995094,0.0,10.633577208012662,14.94991774348146,5.0217980494667,0.0,22.733421726715378,24.454315774646762,-0.002465523743932607,-1.0512401283847888,6.774221230158729,13.896358444612414,5.0902570931954045,0.0,0.6923076923076923,33,4,7,2,0,2,1,0,1,5,4,7,6,2,0,2,3,5.154000000000004,129.48600000000008,1,0,0,0,0,0,0,1,1,1,2,1,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O.C1CCC(CC1)NC2CCCCC2 +195,10.21515168885927,10.21515168885927,0.0,-4.752163460439412,0.17689870093554758,398.606,365.342,398.13905952600004,128,0,1.0,-0.7898749499721353,1.0,0.7898749499721353,0.6521739130434783,0.9565217391304348,1.2608695652173914,,,,,,,,,2.417173131035919,-1.9999986243759814e-06,262.46479033264814,15.813708498984765,15.686808475153628,22.827446917388865,10.060660171779821,8.72607865912158,10.186672145802024,5.876631263318027,7.0292573440651065,3.7472919338166273,4.246093885668521,2.47295884219075,2.8256650848143097,3.3827272727272724,28844.126972651622,31.088940843910905,23.422124142466895,30.35305567101802,228.31013554287784,18.8756186521481,0.0,0.0,0.0,0.0,102.76906981257326,0.0,0.0,0.0,0.0,90.39441829772878,6.4208216229260096,0.0,14.429579087645088,121.64468846472136,7.822697123132171,0.0,0.0,0.0,96.81523992065479,6.606881964512918,0.0,0.0,0.0,112.55589301807822,0.0,0.0,7.822697123132171,6.606881964512918,9.088795446643147,0.0,96.81523992065479,0.0,0.0,0.0,0.0,72.42,7.822697123132171,14.351871490436281,0.0,109.37595177708619,6.4208216229260096,12.841643245852019,70.62903785218613,0.0,0.0,11.447484361402442,0.0,14.395979511612374,0.0,20.43030337771854,0.0,0.0,0.0,0.0,17.438360492143183,2.2930756345208705,-4.752163460439412,1.0,23,0,4,0,0,0,0,0,0,4,0,7,16,0,0,0,0,-1.6789999999999947,83.87050000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,0,CCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[K+].[K+] +196,11.357684240362811,11.357684240362811,0.255787037037037,0.255787037037037,0.5928634534876907,185.29099999999994,164.12299999999996,185.16483971209,76,0,0.22722561692064863,-0.34862946123076427,0.34862946123076427,0.22722561692064863,1.3076923076923077,1.8461538461538463,2.3076923076923075,16.152134029475352,10.297510264197951,2.267102682602043,-2.287315935926111,2.1611762495572706,-2.4287553966770385,5.750399627066175,-0.896609469856957,2.484345062651401,2.2867898342119153,183.36376714366855,9.897341225498538,9.045316168583065,9.045316168583065,6.034292603145896,5.071608418125572,5.071608418125572,4.535596599960203,4.535596599960203,3.010202279535126,3.010202279535126,1.9116259819838937,1.9116259819838937,-0.5700000000000001,884.4268423038989,10.510450522928398,4.092795761358688,2.9923951724184628,80.90905983091561,9.382940588545102,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,0.0,26.936987211206397,33.102762823340925,9.277568041766447,5.907179729351506,0.0,4.899909730850478,0.0,19.26246486877803,40.77728516576929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.067405483665894,4.794537184071822,0.0,19.26246486877803,0.0,0.0,0.0,0.0,20.310000000000002,0.0,4.794537184071822,0.0,5.907179729351506,6.4208216229260096,11.027787263607198,25.93115605767717,4.899909730850478,14.09534396535438,7.04767198267719,0.0,1.0968055555555556,0.0,13.040453514739228,0.0,0.0,0.255787037037037,0.0,3.3500094482237337,3.512331821617536,5.911279289493575,0.9,13,0,3,0,1,1,0,0,0,1,0,3,3,0,1,1,1,0.7050999999999996,53.33040000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CN(C)C(=O)CC[N+]1(CCCC1)C +197,10.45962962962963,10.45962962962963,0.5324074074074074,-4.738935185185185,0.6388128708933292,236.22599999999997,232.19399999999996,235.94602700782002,78,0,0.12396694694605724,-0.7440352716959576,0.7440352716959576,0.12396694694605724,0.8571428571428571,1.2142857142857142,1.5,32.24129446121855,10.363150298782216,2.053313106934489,-2.1026943537654796,2.1403404384548694,-2.026094754195039,7.861644908086689,0.46082637833603807,2.0140012785143253,3.4366147843216925,494.18939085091193,10.983127663125442,6.575387400469408,8.20838056232486,6.210343431045078,3.229615495509781,6.046112076437507,2.3831071349488444,5.142412757458633,1.382851009001755,3.0454193347524328,0.7852304978971099,1.8929066593067636,-0.9600000000000002,779.4184947850439,11.116687116564416,3.314920846043748,2.513882808772716,80.68867513957821,9.105499747380728,20.236253718067108,0.0,0.0,0.0,0.0,0.0,16.835593968657875,0.0,0.0,6.06636706846161,18.19910120538483,0.0,9.79096695103555,25.9410937160386,20.236253718067108,0.0,0.0,0.0,9.79096695103555,0.0,24.26546827384644,0.0,0.0,0.0,0.0,0.0,0.0,25.9410937160386,20.236253718067108,0.0,0.0,34.056435224881994,0.0,0.0,0.0,114.4,30.027220669102654,25.9410937160386,0.0,0.0,6.06636706846161,18.19910120538483,0.0,0.0,0.0,0.0,0.0,62.75777777777778,0.0,-1.4825462962962956,0.0,0.0,0.0,3.3693055555555556,0.0,0.0,-9.477870370370368,0.0,14,0,6,0,0,0,1,0,1,6,0,8,2,0,0,0,1,-0.5052,42.368400000000015,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC(=C1)S(=O)(=O)[O-])S(=O)(=O)[O-] +198,11.995635626916462,11.995635626916462,0.07035283723593655,-0.1728394273437217,0.2187987648277032,454.7390000000004,404.3390000000002,454.38108084,186,0,0.3301925888927904,-0.4588850702531282,0.4588850702531282,0.3301925888927904,1.0909090909090908,1.878787878787879,2.606060606060606,16.54249893119802,9.466319656666236,2.587299286460932,-2.5816171685200375,2.6697690467689323,-2.5061259900361734,5.814932312526588,-0.14505284036456087,3.109138651496426,1.4446358628519107,762.8849203168361,23.802754140504845,22.36817386587601,22.36817386587601,15.685542953541074,14.214955419879873,14.214955419879873,13.091438460343067,13.091438460343067,10.845449202696344,10.845449202696344,9.092276568529918,9.092276568529918,-1.05,22710078.34298669,25.05519626443662,9.901987594974857,4.743309168110133,203.56005111079307,4.736862953800049,6.103966387748303,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,71.60629561096816,98.2069057759346,12.49684172975989,0.0,9.53140013787187,5.969305287951849,0.0,0.0,46.33741721576191,118.27542743807815,0.0,23.801164850570913,0.0,0.0,0.0,0.0,0.0,0.0,12.073271675700152,9.53140013787187,46.33741721576191,112.17146105032985,23.801164850570913,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,12.073271675700152,10.82998093879356,48.349079522820375,57.787394606334104,17.72514474373703,6.923737199690624,40.694706105287,4.736862953800049,5.767835618136827,0.0,11.995635626916462,0.0,2.4880655645116883,5.079562795232049,0.0,20.416937185266782,14.418629876602857,0.0,0.8387096774193549,33,0,2,4,0,4,0,0,0,2,0,2,7,3,0,3,4,8.515700000000006,137.73999999999995,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,5,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC=CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C +199,12.301475540633778,12.301475540633778,0.0188529681505456,-1.412071611874778,0.03890501479856364,783.065,736.6970000000001,782.1262675320002,272,0,0.30613418847570967,-0.4646852561054432,0.4646852561054432,0.30613418847570967,0.3191489361702128,0.48936170212765956,0.6382978723404256,32.122405843225444,9.898265794703343,2.404573137740614,-2.3532690513216163,2.2647445552616965,-2.4693133428163714,7.805545778768581,-0.17431547581931253,3.027465330652014,6.452678375734792,785.0497503935338,35.555984707174524,26.132644972760907,31.499208118760404,22.434148912569587,14.606004883948538,18.40073807615059,10.298541681464368,12.981823254464114,5.948117680837924,7.289758467337798,3.3663005642858126,4.461745679296146,-1.1200000000000006,4902188193.747071,45.88000000000001,27.674086315445358,22.264508591468797,308.28703730375895,33.15804067660034,39.641291787077506,0.0,0.0,0.0,35.81583172771109,28.76722310443093,0.0,75.77273488807795,0.0,0.0,0.0,34.51712164048073,62.56867460537546,61.92526378103127,111.58856661578903,0.0,0.0,10.82998093879356,38.524929737556064,87.37217735658406,0.0,0.0,0.0,0.0,0.0,0.0,75.77273488807795,123.18800908429517,61.92526378103127,10.82998093879356,38.524929737556064,0.0,0.0,0.0,0.0,167.03,46.645812666504646,28.76722310443093,0.0,125.89710709414014,0.0,0.0,0.0,0.0,0.0,75.77273488807795,33.15804067660034,38.61433016059556,24.2386513952614,73.80885324380264,0.0,-2.824143223749556,-2.3716193074452017,0.0,-0.11311780890327428,-3.0196211262282695,0.0,0.7857142857142857,47,0,13,0,0,0,0,0,0,19,6,19,28,0,0,0,0,2.1544000000000003,192.25899999999956,0,0,0,0,0,0,0,0,0,0,6,6,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(CS)C(=O)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS +200,11.26375895263274,11.26375895263274,0.3074845679012346,-3.2616450103180075,0.21252628906223253,348.508,307.18,348.27933180199994,140,0,0.32735183731880924,-0.324300107184099,0.32735183731880924,0.324300107184099,0.6521739130434783,0.9565217391304348,1.2608695652173914,31.19112152848938,10.039104855419659,2.1467054406755604,-2.0748486834933946,2.4104551906149356,-1.9116111951586003,7.522764175256559,0.31398716201456645,2.5415629604634313,3.0676757143313704,281.7882903669455,17.22792206135786,15.731739052098956,16.626166243098872,11.121320343559642,9.996731209337355,11.759483484711254,6.8469370039041495,8.934209293914234,4.579526161653093,6.031471703772735,2.950997653641031,3.7567988832105352,0.14999999999999997,87518.72054355826,23.15,16.98870221056286,18.33058690744921,144.6789284850193,9.417158764464293,0.0,0.0,0.0,0.0,7.595762326787885,4.565048284931329,0.0,0.0,0.0,103.2360615435808,6.4208216229260096,13.271707568745455,0.0,13.982207049395623,7.595762326787885,0.0,0.0,0.0,109.65688316650682,13.271707568745455,0.0,0.0,0.0,0.0,0.0,0.0,7.595762326787885,18.165119171497928,9.088795446643147,0.0,109.65688316650682,0.0,0.0,0.0,0.0,46.53,7.595762326787885,9.458459887683805,0.0,0.0,6.161910027467921,12.841643245852019,97.0013002622417,0.0,0.0,11.447484361402442,0.0,15.836779884903232,0.0,9.271762375386382,0.0,0.0,0.0,0.0,21.373410899022588,2.2725052907776875,-1.9489028945343354,1.0,23,1,3,0,0,0,0,0,0,2,1,4,18,0,0,0,0,7.079700000000009,101.24730000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,CCCCCCCCCCCCCCCCCCP(=O)(O)OC +201,6.725216049382715,6.725216049382715,1.219135802469136,-2.1413425925925926,0.5668214538820717,228.79899999999998,211.66299999999998,228.08495275399997,78,0,0.3390610352665942,-0.301725439678142,0.3390610352665942,0.301725439678142,0.9285714285714286,1.3571428571428572,1.7142857142857142,35.58877742799515,10.36877946943335,2.3902846925731343,-2.3627228661597224,2.1398223128873495,-2.643367972404842,7.236652736754605,0.5201450721696775,2.169012383984953,3.129979157918497,279.43328939003885,10.767584713501616,9.159143009957274,10.91507195597573,6.491923061470668,4.585733816527363,7.492018899564189,3.7420085527322597,8.863602553005757,2.3263722006051624,8.447895680507957,1.5666159093818541,4.393956585779317,-0.3531168831168832,1197.2948359596942,11.720159922395055,4.444425350523592,2.0071762275956333,91.96035386021661,9.130961781894344,0.0,0.0,0.0,0.0,7.706822620312443,0.0,0.0,0.0,11.078982570716347,30.33183534230805,33.377413576396215,0.0,0.0,0.0,23.972530836716246,0.0,9.130961781894344,0.0,0.0,28.19068793070876,30.33183534230805,0.0,0.0,5.186725645687458,0.0,0.0,11.078982570716347,45.02847233291554,0.0,0.0,0.0,30.33183534230805,0.0,0.0,0.0,6.48,7.706822620312443,0.0,0.0,0.0,0.0,0.0,5.186725645687458,0.0,46.38978913609358,21.263695918817564,11.078982570716347,4.257716049382716,6.725216049382715,0.0,1.219135802469136,0.0,0.0,10.275694444444444,0.0,0.0,5.9944598765432096,0.4,14,0,2,0,0,0,1,0,1,2,0,4,3,0,0,0,1,1.1944999999999997,65.05700000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)[Si](C1=CC=CC=C1)(N(C)C)Cl +202,11.71403817798163,11.71403817798163,0.0724121315192745,-0.13047871759406693,0.4219900199751571,271.40099999999995,242.16899999999995,271.214743788,112,0,0.24588868659389423,-0.39453424765252054,0.39453424765252054,0.24588868659389423,1.0,1.5789473684210527,2.1578947368421053,16.256610180129215,10.098043780368393,2.0756018032480066,-2.1792474016539245,2.068182452588459,-2.341110103676992,5.8704807680010065,-0.12657935832753303,2.410248902864495,3.6905875495532365,235.54518580787314,14.347088693804373,12.182764208395016,12.182764208395016,9.256748817474191,7.430005546627819,7.430005546627819,4.731310437378963,4.731310437378963,3.036280508159053,3.036280508159053,1.9056898150627029,1.9056898150627029,-0.8700000000000001,13723.957252910433,18.13,13.559088318143553,10.715323299000511,116.668660871837,15.11296452053189,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,45.10386542115455,18.9176633526859,13.08951281182515,13.213763929025836,15.007591973753234,5.907179729351506,0.0,4.899909730850478,0.0,51.8694885601727,26.303276740850986,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,47.32342099073438,4.794537184071822,0.0,51.8694885601727,12.152040213667762,0.0,0.0,0.0,60.77000000000001,0.0,4.794537184071822,0.0,32.210456470202494,0.0,12.841643245852019,37.00401784548053,6.076020106833881,6.076020106833881,6.923737199690624,10.213054789681411,0.0,0.0,13.170137608303193,17.649943276628466,0.0,-0.13047871759406693,0.0,11.857635689352374,2.6194288099766996,0.0,0.8,19,2,4,0,0,0,0,0,0,3,2,4,12,0,0,0,0,2.1064000000000003,77.88460000000003,0,2,2,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,CCCCCCCCC=CC(=O)N(CCO)CCO +203,11.305047241118668,11.305047241118668,0.14292824074074062,-0.8218667631704248,0.6493758306272155,258.318,236.14199999999994,258.157957184,104,0,0.4068964177405077,-0.44898282409845025,0.44898282409845025,0.4068964177405077,1.2777777777777777,1.8333333333333333,2.2777777777777777,16.560190808816063,9.840493667142196,2.2942543832097533,-2.2945430843742893,2.2680631678828425,-2.3610362166200933,5.669388242525103,0.02372574960897155,2.368829264629853,4.278660816293813,287.80199773470696,14.018661569058182,11.03033438735399,11.03033438735399,8.492329584893206,5.930999080979356,5.930999080979356,4.0605260977936695,4.0605260977936695,2.9208004573837747,2.9208004573837747,1.3493109518583437,1.3493109518583437,-1.7199999999999998,6481.116868027278,16.28,8.382348444413836,6.123341152854125,107.50389879373006,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,6.578935683598497,19.92349450621513,12.841643245852019,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,26.689117645233267,19.75852033493841,12.654955790432378,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,5.41499046939678,26.689117645233267,12.654955790432378,0.0,0.0,0.0,90.65,12.18648014187683,9.589074368143644,0.0,18.628754398422615,19.386399651764595,0.0,0.0,6.076020106833881,13.847474399381248,11.895724287604828,15.207393384762284,9.907300642479214,0.0,21.931185314805443,2.5063078703703705,4.550044491568436,0.0,0.0,1.651965434423948,8.036529579685919,0.0,0.6666666666666666,18,3,6,0,0,0,0,0,0,4,2,6,8,0,0,0,0,1.8003,68.09810000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(CC)(COC(=O)N)COC(=O)NCC=C +204,11.468754724111866,11.468754724111866,0.16425925925925933,-0.8067848837703633,0.6315993675208099,274.36099999999993,248.15299999999996,274.189257312,112,0,0.40664695362728326,-0.4489828240984598,0.4489828240984598,0.40664695362728326,1.105263157894737,1.6842105263157894,2.1578947368421053,16.560200812823176,9.840489749294672,2.294550051817985,-2.2949908603048947,2.2682648229737894,-2.3626252756849286,5.667060823503752,0.023486504228946232,2.3976320819501935,4.180818167531744,277.8167820548197,14.72576835024473,12.160090899350912,12.160090899350912,8.992329584893206,6.821609281238177,6.821609281238177,4.671280208560199,4.671280208560199,3.329730903360313,3.329730903360313,1.5610359504372282,1.5610359504372282,-1.46,10578.352745564254,17.54,9.467529251589744,7.536555823675414,114.5584439403109,20.524181988768614,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,27.19203322199788,19.26246486877803,11.959746875309355,0.0,19.06280027574374,12.18648014187683,0.0,5.316788604006331,11.148657946558965,46.454498090775914,19.75852033493841,0.0,0.0,0.0,11.050456081168516,9.589074368143644,0.0,0.0,31.945000476815242,9.473725907600098,5.41499046939678,46.454498090775914,0.0,0.0,0.0,0.0,90.64999999999999,12.18648014187683,9.589074368143644,0.0,18.628754398422615,6.544756405912575,25.683286491704038,0.0,0.0,20.771211599071872,5.316788604006331,15.207393384762284,10.03314908776489,0.0,22.139027494686836,2.675613425925926,4.600810031540083,0.0,0.0,2.1694988126168235,6.965234480798777,0.0,0.8461538461538461,19,3,6,0,0,0,0,0,0,4,2,6,9,0,0,0,0,2.4144,72.80910000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,CCCCNC(=O)OCC(CC)(CC)COC(=O)N +205,10.30698223733938,10.30698223733938,0.0,-4.380694444444444,0.3010422862099894,546.4890000000001,531.3690000000003,545.9541025499999,180,0,3.0,-0.7440357447545406,3.0,0.7440357447545406,0.4117647058823529,0.5588235294117647,0.6764705882352942,,,,,,,,,2.6775857742072393,4.734782568833649e-07,1193.3007323553961,25.449382989376325,16.74617377153137,20.350364052693802,14.997055696919674,8.247294444083488,12.472039315475078,5.844075886123827,9.983034319888512,3.376187828127514,5.924735216624117,1.8384145455048717,3.2466628359687344,-2.677532467532467,5105149.299162104,31.322467532467535,12.692245820300126,11.45079385457533,205.6993761173801,28.97783180559321,47.602916076952376,0.0,0.0,0.0,17.36106511960754,0.0,25.253390952986813,0.0,0.0,0.0,72.79640482153933,0.0,14.686450426553325,54.231222758580024,47.7154456967082,0.0,0.0,0.0,14.686450426553325,0.0,72.79640482153933,0.0,17.248535499851716,0.0,0.0,17.248535499851716,0.0,71.59228787818756,30.354380577100663,0.0,0.0,87.48285524809268,0.0,0.0,0.0,232.28999999999996,30.354380577100663,38.911640574057905,0.0,49.29605104601258,0.0,72.79640482153933,0.0,0.0,0.0,0.0,15.319582184522117,92.76284013605444,0.0,-1.0130555555555556,26.176604308390022,0.0,-0.21555555555555483,13.18125,0.0,0.0,-13.142083333333332,0.0,34,3,12,0,0,0,3,0,3,12,3,16,3,0,0,0,3,0.5081,113.96400000000001,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1O)S(=O)(=O)[O-].C1=CC(=CC=C1O)S(=O)(=O)[O-].C1=CC(=CC=C1O)S(=O)(=O)[O-].[Al+3] +206,9.714358815316618,9.714358815316618,0.4603649095178046,0.4603649095178046,0.33356703580212227,318.54499999999996,280.241,318.29226583599996,132,0,0.11826186433703584,-0.5076761271961918,0.5076761271961918,0.11826186433703584,0.6086956521739131,1.0434782608695652,1.5217391304347827,16.255342417369697,10.024406317429472,1.9891654248843509,-2.0463111604295907,2.187898950540616,-1.8702648418188053,5.311011458611493,0.46549786525478515,2.565028119145438,1.7902330088762222,371.9904185743428,16.58972938092366,15.36321639005668,15.36321639005668,11.342535255101097,10.111617238719427,10.111617238719427,6.974906409377593,6.974906409377593,4.791284320033019,4.791284320033019,3.2322269805468538,3.2322269805468538,-0.98,147609.6731724625,20.065413260672113,14.60208431635863,11.231535973333347,144.06471070203875,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,108.59351950311363,24.471461806010623,0.0,0.0,5.106527394840706,0.0,0.0,0.0,0.0,103.2360615435808,0.0,29.828919765543436,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,5.106527394840706,6.4208216229260096,0.0,102.37869141235178,24.26546827384644,0.0,0.0,0.0,20.23,0.0,5.106527394840706,0.0,0.0,5.749511833283905,11.984273114623004,89.89150272096417,6.06636706846161,18.19910120538483,6.923737199690624,0.0,0.0,0.0,0.0,9.714358815316618,1.103182130814457,0.4603649095178046,7.735748523666135,20.536403810583952,2.283275143434369,0.0,0.7272727272727273,23,1,1,0,0,0,1,0,1,1,1,1,15,0,0,0,1,7.416000000000008,102.12280000000008,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,CCCCCCCCCCCCCCCCC1=CC=CC=C1O +207,4.760416666666666,4.760416666666666,0.5555555555555558,0.5555555555555558,0.527659799582626,98.10099999999998,92.05299999999998,98.036779432,38,0,0.28338186369756496,-0.46848368683276126,0.46848368683276126,0.28338186369756496,1.7142857142857142,2.5714285714285716,2.857142857142857,16.574881434064235,10.654114066742377,1.8470994714303337,-1.8521791971123416,2.0663811865784116,-1.742924346900692,5.025316587853319,0.3047868184305252,2.139132575078347,2.762608341443769,120.63609436412281,5.112884175122364,4.048547388496603,4.048547388496603,3.431851652578137,2.007540642584722,2.007540642584722,1.1362103890430353,1.1362103890430353,0.6962549779362454,0.6962549779362454,0.3796339423497398,0.3796339423497398,-0.9200000000000002,66.31310982742876,4.244473684210527,1.6870094800344728,0.7381462601705715,41.70421972747729,9.154013890853395,0.0,0.0,0.0,5.946307760461352,0.0,0.0,0.0,0.0,0.0,0.0,6.06636706846161,6.06636706846161,13.37296053691659,9.154013890853395,0.0,0.0,0.0,0.0,0.0,7.109797541277533,18.395897132562276,0.0,5.946307760461352,4.736862953800049,0.0,5.946307760461352,0.0,7.109797541277533,0.0,0.0,0.0,22.813048069615622,0.0,0.0,0.0,22.37,0.0,0.0,0.0,0.0,5.946307760461352,0.0,0.0,25.50569467383981,0.0,4.736862953800049,4.417150937053347,9.447916666666666,0.0,0.0,0.0,0.0,0.5555555555555558,3.5266203703703702,1.568287037037037,0.0,1.568287037037037,0.2,7,0,2,0,0,0,0,1,1,2,0,2,1,0,0,0,1,1.2881999999999998,25.25999999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC=CO1 +208,10.715516817838246,10.715516817838246,0.24245370370370334,-0.24245370370370334,0.46023177193933973,156.225,140.09699999999998,156.115029752,64,0,0.32990492753857864,-0.4625284023394532,0.4625284023394532,0.32990492753857864,1.5454545454545454,2.1818181818181817,2.6363636363636362,16.5319346889705,10.147482376112396,1.967852940842337,-2.030647584972851,1.983882573933211,-2.038153918257544,5.8121013907051475,-0.13755903723587498,1.8687620344865719,3.3169772246867995,136.49815939454103,8.69023444431199,7.462760950869699,7.462760950869699,5.163902460147014,3.9592309910195627,3.9592309910195627,2.850019290970352,2.850019290970352,1.2422718005901827,1.2422718005901827,0.5794153431803637,0.5794153431803637,-0.79,203.69506175903632,10.21,5.955174067405255,7.103033213113149,68.24425224036878,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,19.92349450621513,19.262464868778025,6.076020106833881,6.606881964512918,9.53140013787187,5.969305287951849,0.0,0.0,5.917906046161393,27.19203322199788,6.606881964512918,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,12.576187252464766,9.53140013787187,5.917906046161393,27.19203322199788,12.152040213667762,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,5.969305287951849,12.52478801067431,6.4208216229260096,6.076020106833881,12.999757306524504,0.0,13.847474399381248,4.736862953800049,4.867500000000001,0.0,10.715516817838246,0.0,0.0,0.34866307634164784,0.0,4.0429846938775515,6.525335411942555,0.0,0.6666666666666666,11,0,2,0,0,0,0,0,0,2,0,2,4,0,0,0,0,2.1517999999999997,45.22800000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC=CC(=O)OCCC(C)C +209,10.178924730136929,10.178924730136929,0.29253086419753105,-2.1216764207666294,0.35729482571874327,293.47299999999996,262.22499999999997,293.202464852,116,0,0.3014380333902702,-0.3143896495418825,0.3143896495418825,0.3014380333902702,0.8947368421052632,1.4210526315789473,1.9473684210526316,32.22132434621997,10.06634132757569,1.941223525686702,-2.040642877543945,2.0955395266802337,-2.206871539168222,7.736934333119964,0.30376594086394,2.3862588912203004,2.931237274494918,203.13009810116614,14.183951986987843,12.364346622316669,13.180843203244395,9.270055610029663,7.7187962161362975,8.750611254473073,4.971068371013114,5.640995791896557,3.170096032534426,3.5383969994049758,2.047560807888812,2.2734711222161157,0.02999999999999995,13787.803873470895,19.03,16.085463117027178,18.03,120.73340163598836,5.316788604006331,0.0,0.0,0.0,0.0,11.361316488136412,8.735835306340071,0.0,4.208898492164469,0.0,64.71113180602472,12.965578028838586,6.544756405912575,6.606881964512918,12.94473379850454,11.361316488136412,0.0,5.316788604006331,0.0,71.13195342895074,19.696394776338067,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,28.4580431421929,15.544401920786118,0.0,71.13195342895074,0.0,0.0,0.0,0.0,58.56,11.361316488136412,4.208898492164469,0.0,0.0,13.151638370425493,6.544756405912575,64.20821622926012,0.0,0.0,16.423611236346662,4.552749873690364,23.051751796908857,-2.1216764207666294,0.0,3.1954352183025594,0.0,0.0,0.0,13.438073598822879,4.158638028954558,0.0,1.0,19,2,4,0,0,0,0,0,0,3,2,5,15,0,0,0,0,3.6502000000000017,81.43690000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,CCCCCCCCCCCCNCCOS(=O)O +210,12.867638888888889,12.867638888888889,1.4057203089569157,-8.24111111111111,0.4083654734404365,396.09299999999985,393.06899999999985,395.99952339600003,144,0,0.4596472944543618,-0.19478383177079062,0.4596472944543618,0.19478383177079062,0.4166666666666667,0.6666666666666666,0.9166666666666666,19.43429823791347,9.909285156362355,2.9257651779840095,-2.4048408606656357,2.6183956886060527,-2.71931230414,5.151497863264847,-0.4492824666090142,2.355092523093867,6.466301038054244,481.6634197355429,20.207106781186546,10.453924145514577,10.453924145514577,10.060660171779821,5.031656972627878,5.031656972627878,4.196814701930142,4.196814701930142,2.6083713215654045,2.6083713215654045,1.1070159711018253,1.1070159711018253,-1.3100000000000007,27745.345014568844,22.689999999999998,5.342158178323472,2.5864106933048197,121.45221595471169,0.0,0.0,0.0,0.0,0.0,41.711473526010934,0.0,0.0,65.8562257151223,0.0,6.578935683598497,6.076020106833881,0.0,0.0,65.8562257151223,0.0,0.0,0.0,0.0,41.711473526010934,0.0,12.654955790432378,0.0,0.0,0.0,65.8562257151223,0.0,0.0,41.711473526010934,0.0,0.0,0.0,12.654955790432378,0.0,0.0,0.0,0.0,47.78749363284482,65.8562257151223,0.0,0.0,0.0,0.0,0.0,0.0,6.578935683598497,0.0,0.0,187.2043677169942,0.0,0.0,0.0,0.0,-46.278153344671196,0.0,-8.996741701310155,1.8205273289871502,0.0,0.7777777777777778,24,0,0,0,0,0,0,0,0,0,0,15,6,0,0,0,0,5.546500000000001,45.93399999999998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +211,13.906300193688587,13.906300193688587,0.03735100990579898,-8.39745187967162,0.29233433420627125,544.6629999999999,540.6309999999999,543.938101348,186,0,0.45964729445441377,-0.206912310622067,0.45964729445441377,0.206912310622067,0.53125,0.84375,1.15625,35.732945067435296,9.884887379290051,2.9293315435085296,-2.4111722924032124,2.6321657468022774,-2.716901013012394,8.133500270710474,-0.45335659720166216,2.587343721852807,3.650397979877346,950.5364844712869,25.983127663125444,14.081577516297722,15.654003043243904,13.710343431045077,7.097861581142477,9.407203337969742,5.906342611721187,8.47228189053982,3.8261281926547435,5.195890544190203,1.974770651342148,2.7445512369512364,-1.5900000000000007,1309123.4776333084,28.442883919763236,7.459767509579638,3.8550205343361332,170.90149682603086,0.0,0.0,0.0,0.0,9.050820825821477,41.711473526010934,0.0,8.417796984328938,65.8562257151223,0.0,12.13273413692322,12.13273413692322,16.245840751586485,4.895483475517775,74.27402269945124,19.733210085710965,0.0,0.0,0.0,46.60695700152871,0.0,29.828919765543436,0.0,0.0,0.0,65.8562257151223,0.0,10.682389259889488,44.206741342245294,14.973349993916052,0.0,5.563451491696996,29.160951749364216,0.0,0.0,0.0,34.14,73.3539634559704,74.27402269945124,0.0,12.13273413692322,0.0,0.0,0.0,0.0,0.0,0.0,10.682389259889488,218.58290632600693,0.0,-1.1153002404091417,0.0,-2.437092978395061,-47.3840771558449,-0.8805407858735785,-7.683832339445944,0.0,0.02904828507279955,0.5384615384615384,32,0,2,0,0,0,1,0,1,2,0,19,7,0,0,0,1,6.444700000000002,74.16479999999997,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)Cl +212,9.065416666666668,9.065416666666668,0.0954166666666667,-0.24189814814814814,0.6381592243043883,160.25699999999998,140.09699999999998,160.14632988,68,0,0.05089062610308812,-0.3957074133211831,0.3957074133211831,0.05089062610308812,1.1818181818181819,1.6363636363636365,1.7272727272727273,16.269494215231678,9.792251144832473,2.265953003696198,-2.2947726424012784,2.282915377213887,-2.3013164179059955,4.766659738297025,0.033628238810647186,2.0003721460276664,4.048503609744496,87.47119295720745,8.905777393935816,7.800204584935733,7.800204584935733,5.098482734775853,4.316724704436433,4.316724704436433,3.767752151959395,3.767752151959395,2.262081385606019,2.262081385606019,1.4130692137054048,1.4130692137054048,-0.08,208.0387031868773,10.92,4.728423353046612,3.211319857312723,69.24725544739442,10.213054789681411,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.771211599071872,18.75954929201341,5.41499046939678,13.213763929025836,10.213054789681411,0.0,0.0,0.0,11.332896515558172,33.61285484492389,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.426818718707246,0.0,11.332896515558172,33.61285484492389,0.0,0.0,0.0,0.0,40.46,0.0,0.0,0.0,18.628754398422615,5.917906046161393,12.841643245852019,0.0,0.0,6.923737199690624,13.847474399381248,10.213054789681411,0.0,0.0,0.0,18.130833333333335,-0.24189814814814814,0.5363425925925924,0.0,1.7447222222222223,6.413333333333334,0.0,1.0,11,2,2,0,0,0,0,0,0,2,2,2,5,0,0,0,0,1.4134999999999998,46.350600000000014,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(CC(C)C)(CO)CO +213,10.590189909297052,10.590189909297052,0.11486111111111108,-0.835601851851852,0.7179858695750138,232.27999999999997,212.11999999999998,232.14230712,94,0,0.40400878233160575,-0.44897161409587083,0.44897161409587083,0.40400878233160575,1.125,1.5,1.6875,16.558633994805376,9.76141131144516,2.346490398573814,-2.3443827129208494,2.3187750676181555,-2.3946453080536654,5.647055627135247,-0.0013696167503335643,2.1724965254447524,4.567256027017393,235.2035843944632,12.767584713501616,9.986364312983973,9.986364312983973,7.3370402836266635,5.182339745247412,5.182339745247412,4.086047821315645,4.086047821315645,2.9326393379158824,2.9326393379158824,1.4170888126932715,1.4170888126932715,-1.46,1900.9344597641584,14.539999999999997,6.194329133544894,4.373811230460258,95.25364611052574,20.94106086192447,13.213763929025836,0.0,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,20.771211599071872,12.338727669087403,5.41499046939678,0.0,19.06280027574374,12.18648014187683,0.0,0.0,22.80023146988254,27.19203322199788,13.213763929025836,0.0,0.0,0.0,11.46733495432437,9.589074368143644,0.0,0.0,25.400244070902666,9.473725907600098,11.332896515558172,27.19203322199788,0.0,0.0,0.0,0.0,104.64,17.60147061127361,9.589074368143644,0.0,19.13166997518723,6.4208216229260096,0.0,0.0,0.0,20.771211599071872,0.0,20.94106086192447,9.597197656840514,0.0,21.180379818594105,0.0,9.393269085411944,0.16314814814814782,0.0,-0.9854629629629629,6.068134920634922,0.0,0.8,16,4,6,0,0,0,0,0,0,4,2,6,6,0,0,0,0,1.2294000000000003,58.63280000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(COC(=O)N)(COC(=O)N)C(C)C