diff --git "a/data.csv" "b/data.csv" --- "a/data.csv" +++ "b/data.csv" @@ -1,356 +1,409 @@ ,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 -0,13.26795170382968,13.26795170382968,0.0,-1.2405788218065004,0.6086237602967371,403.95000000000005,373.71000000000004,403.19142149999993,152,0,0.34738584200023503,-1.0,1.0,0.34738584200023503,1.0714285714285714,1.6428571428571428,2.142857142857143,35.45300129524821,9.857644254766482,2.439144264803086,-2.3107297410416026,2.3426286166516523,-3.129121584127145,5.854278388592876,-0.9103784941671961,3.180930736501344,2.8033299081960318e-06,683.6419992496886,19.114673407305986,16.69620299260599,17.452131938624444,13.218710573448536,9.900048343696023,9.900048343696023,7.142909127642023,7.142909127642023,5.735694856859739,5.735694856859739,4.260325673451507,4.260325673451507,-1.8799999999999994,2134786.235880782,22.409546732102925,10.606163235731275,4.569164882421251,173.79856891220481,26.780668799630554,0.0,0.0,5.601050810983688,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,60.6636706846161,18.050640183084614,26.372262410055562,25.73823560548603,31.575205983702375,5.969305287951849,0.0,0.0,0.0,37.829093708600304,26.8061923176156,71.7905736680101,0.0,0.0,17.306942892030456,0.0,0.0,0.0,38.81733843471541,19.869313902655605,0.0,37.31310505186264,60.6636706846161,0.0,0.0,0.0,39.97,5.601050810983688,4.794537184071822,0.0,18.376338449131826,12.648722793660879,24.092481012232575,19.386399651764595,12.009707272128011,60.6636706846161,6.923737199690624,9.473725907600098,11.641690995842783,0.0,14.888481812733257,0.0,0.32493248456790147,-0.3486616591080878,19.782422410475263,3.3785989044441873,5.011904014679538,1.5706310363651634,0.43478260869565216,28,1,4,0,1,1,2,0,2,3,1,5,8,0,1,1,3,-0.4188999999999956,105.64170000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,2,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CC[NH+]1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC.[Cl-] -1,13.261148982741247,13.261148982741247,0.35792091836734685,-1.2473815428949355,0.6613994512363055,367.4890000000001,338.25700000000006,367.214743788,144,0,0.347382854851787,-0.46296413567399225,0.46296413567399225,0.347382854851787,1.0740740740740742,1.6666666666666667,2.185185185185185,16.57728459154721,9.857644254778881,2.4380535027644057,-2.3128621349169927,2.3446596159633546,-2.409150893221753,5.854310558746012,-0.16544864750311875,3.180930736501344,1.79348727808969,677.4180239904894,19.114673407305986,16.26545211509672,16.26545211509672,13.218710573448536,9.7949208496955,9.7949208496955,6.96659726097804,6.96659726097804,5.543759213669624,5.543759213669624,4.094794260475278,4.094794260475278,-2.1699999999999995,2134786.235880782,19.587700678572965,9.156561730412406,4.068837002633709,161.64547565965538,14.373635638450576,0.0,0.0,5.601050810983688,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,67.58740788430673,43.47888066399717,13.151638370425495,6.606881964512918,14.268263091671919,5.969305287951849,0.0,4.899909730850478,0.0,37.829093708600304,26.8061923176156,71.7905736680101,0.0,0.0,0.0,0.0,0.0,0.0,43.71724816556589,19.869313902655605,0.0,37.31310505186264,60.6636706846161,0.0,0.0,0.0,38.769999999999996,5.601050810983688,4.794537184071822,0.0,5.969305287951849,12.648722793660879,30.637237418145148,12.841643245852019,7.109797541277533,60.6636706846161,11.823646930541102,9.473725907600098,11.623149329176115,0.0,15.725236048122955,0.0,0.3077130968127997,-0.35792091836734685,19.663785196585522,3.2674877933330766,4.787366977642502,1.5665158100277148,0.43478260869565216,27,0,4,0,1,1,2,0,2,4,0,4,8,0,1,1,3,3.9942000000000037,106.51800000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN1CCCC1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC -2,8.743055555555555,8.743055555555555,0.43837962962962984,-4.666666666666666,0.14587385766457364,259.35299999999995,242.21699999999998,259.066048024,92,0,0.3943465294963554,-0.2929569061592159,0.3943465294963554,0.2929569061592159,1.5333333333333334,1.9333333333333333,2.2,32.251639904384625,10.386764834488266,1.9736165379977035,-2.1058319934302103,2.0543856792385093,-2.2992522143381726,8.131583883738,0.38058899433539417,2.0092242391356363,0.0,257.5505720628632,12.483127663125442,8.673304561104596,10.306297722960048,6.680739212552622,4.077407049013834,6.459969018674211,2.565906236738538,4.545194866537644,1.05701637849092,2.1112361116626523,0.41499845577464317,1.244995367323929,-0.3500000000000001,713.2746048931509,17.057755159430705,8.91836039971828,24.760093888870326,94.07998780371756,0.0,0.0,5.1676517695780495,0.0,0.0,10.399000581649606,19.52369587712678,5.842670270266239,8.417796984328938,0.0,25.10644377200775,6.4208216229260096,12.800525589423978,0.0,17.523296731709664,27.32853730061877,5.409283605791522,5.008912523954532,5.842670270266239,19.765380445542643,12.800525589423978,0.0,0.0,0.0,5.842670270266239,0.0,0.0,11.761884949391115,40.500386614666226,10.399000581649606,5.409283605791522,19.765380445542643,0.0,0.0,0.0,0.0,127.71,10.399000581649606,0.0,0.0,0.0,5.1676517695780495,12.1736752296728,23.191619096271655,7.04767198267719,0.0,6.923737199690624,28.775250607767425,31.583333333333332,1.4933333333333332,0.0,9.057752267573697,0.0,6.303011148904005,0.0,2.328821806500378,2.135256991685563,-2.984842214663643,0.8333333333333334,15,5,7,0,0,0,0,0,0,5,4,9,3,0,0,0,0,0.6071700000000004,61.22050000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,CCCCSC(=N)N(C)N.OS(=O)(=O)O -3,7.28571523053666,7.28571523053666,0.43837962962962984,0.43837962962962984,0.2153116110328888,161.27399999999997,146.154,161.09866848,60,0,0.16986806315316078,-0.2929569061592159,0.2929569061592159,0.16986806315316078,1.7,2.3,2.7,32.166577235518226,10.386764834496107,1.9733577958020696,-2.1058319806388646,2.054314633090867,-2.2992518675367273,8.131567503286087,0.5467119869951306,1.8804130315742191,3.222476034247819,103.16605111405163,7.983127663125442,6.55413249871309,7.370629079640816,4.680739212552622,3.3789253440103897,4.364523903663879,2.118072799901815,3.2016945560274777,1.05701637849092,2.1112361116626523,0.41499845577464317,1.244995367323929,-0.22000000000000006,133.50932524176955,9.78,5.5561760782198135,4.6392732499312475,66.4422830118937,0.0,0.0,5.1676517695780495,0.0,0.0,0.0,10.418196129746054,5.842670270266239,0.0,0.0,25.10644377200775,6.4208216229260096,12.800525589423978,0.0,0.0,16.929536718969164,5.409283605791522,5.008912523954532,5.842670270266239,19.765380445542643,12.800525589423978,0.0,0.0,0.0,5.842670270266239,0.0,0.0,11.761884949391115,22.97708988295656,0.0,5.409283605791522,19.765380445542643,0.0,0.0,0.0,0.0,53.11,0.0,0.0,0.0,0.0,5.1676517695780495,12.1736752296728,23.191619096271655,7.04767198267719,0.0,6.923737199690624,11.251953876057762,0.0,1.4933333333333332,0.0,9.057752267573697,0.0,6.303011148904005,0.0,2.328821806500378,2.135256991685563,1.6818244520030234,0.8333333333333334,10,3,3,0,0,0,0,0,0,3,2,4,3,0,0,0,0,1.25997,47.04310000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,CCCCSC(=N)N(C)N -4,8.743055555555555,8.743055555555555,0.6613734567901235,-4.666666666666666,0.2416318220219111,273.38,254.22799999999998,273.081698088,98,0,0.3943465294963554,-0.37853844663571007,0.3943465294963554,0.37853844663571007,1.4375,1.9375,2.3125,32.251639977240956,10.34339313275817,1.899468991670766,-1.9702161498930097,1.9786790143953181,-2.114184786184221,8.1333173413293,0.380588822992689,2.1233403686746155,0.0,271.3565257608325,13.02709773749546,9.164868392667318,10.79786155452277,7.308060412490447,4.63514575484223,7.017707724502605,2.6584820233014113,4.669348768264101,1.1471037464148472,2.0117957084561224,0.556502316523468,1.0660658556715668,-0.3500000000000001,1369.554537795127,18.027034442968507,11.144850411864978,29.193185539109226,100.26482241128387,11.46733495432437,0.0,5.167651769578048,0.0,0.0,10.399000581649606,14.097904480016396,0.0,8.417796984328938,0.0,25.10644377200775,6.4208216229260096,18.842366418571938,0.0,17.523296731709664,27.32853730061877,0.0,0.0,16.459739686960038,19.765380445542643,18.842366418571938,0.0,0.0,0.0,11.46733495432437,0.0,0.0,11.761884949391115,41.533314919859656,10.399000581649606,0.0,19.765380445542643,4.992404732635669,0.0,0.0,0.0,138.99999999999997,10.399000581649606,0.0,0.0,0.0,11.712408175490623,18.718431635585375,18.182706572317123,0.0,0.0,11.916141932326294,28.990631686034035,31.583333333333332,1.5296078987150414,4.153240740740741,0.670277777777778,10.858198617409926,0.8625578703703703,0.0,2.2799807098765434,3.6461363851095996,-4.666666666666666,0.8571428571428571,16,6,7,0,0,0,0,0,0,5,4,9,5,0,0,0,0,0.14030000000000203,67.08720000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,CCCCN=C(N)SCCN.OS(=O)(=O)O -5,5.795768866703059,5.795768866703059,0.511774691358025,0.511774691358025,0.6154817547261375,229.73599999999996,217.64000000000001,229.04404606399999,76,0,0.15869310381455773,-0.3782265176431576,0.3782265176431576,0.15869310381455773,1.5,2.2857142857142856,2.9285714285714284,35.49569136445906,10.313182646600048,1.9461745444596037,-1.9871628760651043,2.182517728928621,-2.1037781360721612,8.13345303590539,1.1538686766194854,2.1455126445751302,2.6569831723538684,327.5880348439444,10.38890505706126,7.611741536483899,9.184167063430081,6.71954535281284,4.147285741935911,5.510848774598626,2.5670490176651093,4.11868466942634,1.415289691560052,2.4772664044330126,0.8686787640087653,1.550155474325174,-0.7100000000000001,1388.1466810401093,11.365244544770505,5.903337297697767,3.998846235801274,92.52770959481926,11.46733495432437,0.0,5.167651769578048,0.0,0.0,0.0,0.0,4.992404732635669,0.0,0.0,29.429191908085244,18.19910120538483,17.32024332640069,5.687386274683562,0.0,34.21786288388524,0.0,0.0,16.459739686960038,0.0,12.297610012659364,29.288101587587768,0.0,0.0,11.46733495432437,5.687386274683562,0.0,23.36282483962363,17.465261782237413,0.0,0.0,0.0,29.25787300648211,5.022633313741326,0.0,0.0,64.39999999999999,0.0,0.0,0.0,0.0,16.73504148923195,11.440239881430351,11.761884949391115,12.13273413692322,12.13273413692322,4.992404732635669,23.068274844556885,0.0,7.232548912054533,4.174768518518519,1.1672143749475103,11.761444843369446,0.773709372637944,7.241075365331318,0.0,0.5936830575851739,0.0,0.2222222222222222,14,4,3,0,0,0,1,0,1,3,2,5,3,0,0,0,1,1.9781000000000002,64.24680000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1=CC(=CC(=C1)Cl)N=C(N)SCCN -6,9.682257259385235,9.682257259385235,0.1572033257747547,-1.447260671243806,0.2323259724392791,281.334,262.18199999999996,281.10454170800006,106,0,0.1795685909092368,-0.3935668556026524,0.3935668556026524,0.1795685909092368,1.2222222222222223,1.8888888888888888,2.4444444444444446,32.166576898044326,9.985880663390192,2.4295158729632145,-2.3776258423968883,2.219529242815963,-2.577138015316267,8.133322213113285,-0.22610312912167874,2.366318210804475,2.6905931894661625,291.3766726716064,13.706742302257041,9.715336786314541,10.53183336724227,8.506437715248113,5.475338972229111,6.4609375318826,3.823923277376172,4.939123148665421,2.4893362022001253,3.3303379747067656,1.5146995838460138,2.0201157466452626,-0.42000000000000004,8499.815013209674,15.63688282138794,7.23822087262174,3.7851767339096227,108.64165093301492,36.630307487487244,24.41586555099321,11.39555294031292,0.0,0.0,0.0,0.0,4.992404732635669,0.0,0.0,11.761884949391115,0.0,12.297610012659364,6.606881964512918,25.162972533162872,16.929536718969164,0.0,0.0,16.459739686960038,30.643766721728078,18.90449197717228,0.0,0.0,0.0,11.46733495432437,0.0,0.0,11.761884949391115,75.14202004784124,4.736862953800049,0.0,0.0,4.992404732635669,0.0,0.0,0.0,154.55,37.25064868624099,15.319582184522117,0.0,5.1676517695780495,12.297610012659364,0.0,11.761884949391115,0.0,0.0,4.992404732635669,21.310725302965125,5.159068641345427,1.1879681594860163,3.884953703703704,37.902936284094295,10.882454531182436,0.5622576530612244,0.0,-6.345891361174101,-0.0670809450323333,0.0,0.8888888888888888,18,8,8,0,1,1,0,0,0,8,6,9,4,0,1,1,1,-3.207099999999998,66.90200000000003,0,4,4,0,0,0,0,0,0,0,0,0,0,0,1,1,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C(CSC(=NC1C(C(C(C(O1)CO)O)O)O)N)N -7,11.337225135424541,11.337225135424541,0.11248157596371877,-4.666666666666666,0.22171046190896837,343.471,318.2710000000001,343.12356289999997,126,0,0.3943465294963554,-0.3781354474123596,0.3943465294963554,0.3781354474123596,1.1904761904761905,1.7142857142857142,2.1904761904761907,32.251640403592525,10.119344234473173,2.0087399777994324,-1.991289767433646,2.0619988424803437,-2.13082452725418,8.133628167976727,-0.11739825024725002,2.3374816332667385,0.0,390.66288111845597,16.725768350244728,12.194437026690824,13.827430188546277,9.701907262607799,6.600202322400577,8.982764292060951,4.092963456421177,6.103830201383867,2.0968855728232403,2.923765182908462,1.2543549743829916,1.747711572194612,-0.6800000000000003,14761.196514079455,22.59888484201293,14.265390353023173,28.262909085234547,129.88611296891406,11.46733495432437,0.0,5.167651769578048,5.907179729351506,0.0,10.399000581649606,13.90003693145255,0.0,13.410201716964607,0.0,44.368908640785776,6.4208216229260096,18.718431635585375,0.0,22.31783391578149,33.235717029970274,0.0,0.0,16.459739686960038,45.448666937246685,12.297610012659364,0.0,0.0,0.0,11.46733495432437,0.0,0.0,11.761884949391115,40.89573824329859,15.193537765721427,0.0,45.448666937246685,4.992404732635669,0.0,0.0,0.0,156.07,10.399000581649606,4.794537184071822,0.0,5.907179729351506,23.886083405163422,12.841643245852019,31.024349818169142,0.0,0.0,11.916141932326294,28.990631686034035,31.583333333333332,1.3340081295501567,15.132416855631142,0.33704462186109074,10.867184544159237,0.5949721277399849,0.0,6.181885874909829,2.7191545128152272,-4.666666666666666,0.8181818181818182,21,6,8,0,0,0,0,0,0,5,4,10,8,0,0,0,0,1.227300000000001,85.69520000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,2,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,0,CCCCCCCC(=O)N=C(N)SCCN.OS(=O)(=O)O -8,11.337225135424541,11.337225135424541,0.11248157596371877,-0.11248157596371877,0.3884784385186907,245.39199999999997,222.208,245.15618335599999,94,0,0.24755829946728858,-0.3781354474123596,0.3781354474123596,0.24755829946728858,1.25,1.9375,2.5625,32.166576677492586,10.119344235054635,2.0084332586830027,-1.9912894460368435,2.0618853317933254,-2.130824426292033,8.133611637231379,-0.11739303604033108,2.2574496376036755,3.5583661977126937,219.27521467144885,12.22576835024473,10.075264964299318,10.891761545227045,7.701907262607799,5.901720617397132,6.88731917705062,3.645130019584455,4.7603298908737015,2.0968855728232403,2.923765182908462,1.2543549743829916,1.747711572194612,-0.5500000000000002,2851.158892293442,15.449999999999998,10.951042092143986,9.984476359238993,102.2484081770902,11.46733495432437,0.0,5.167651769578048,5.907179729351506,0.0,0.0,4.794537184071822,0.0,4.992404732635669,0.0,44.368908640785776,6.4208216229260096,18.718431635585375,0.0,4.794537184071822,22.83671644832067,0.0,0.0,16.459739686960038,45.448666937246685,12.297610012659364,0.0,0.0,0.0,11.46733495432437,0.0,0.0,11.761884949391115,23.372441511588917,4.794537184071822,0.0,45.448666937246685,4.992404732635669,0.0,0.0,0.0,81.47,0.0,4.794537184071822,0.0,5.907179729351506,23.886083405163422,12.841643245852019,31.024349818169142,0.0,0.0,11.916141932326294,11.46733495432437,0.0,1.3340081295501567,15.132416855631142,0.33704462186109074,10.867184544159237,0.5949721277399849,0.0,6.181885874909829,2.7191545128152272,0.0,0.8181818181818182,16,4,4,0,0,0,0,0,0,3,2,5,8,0,0,0,0,1.8801,71.51780000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,2,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,0,CCCCCCCC(=O)N=C(N)SCCN -9,8.743055555555555,8.743055555555555,0.13289351851851872,-4.666666666666666,0.25426688440616807,245.326,230.206,245.05039796,86,0,0.3943465294963554,-0.37871554890889686,0.3943465294963554,0.37871554890889686,1.5,1.7857142857142858,1.8571428571428572,32.25163982007909,10.138847975914674,2.097975590661343,-2.1568784368488947,2.0715919002115104,-2.3515136091592,8.132459907768968,0.38058335155583994,1.7739344608614303,0.0,261.19156364527845,11.99156383156272,7.889227672421169,9.52222083427662,5.9165022194363885,3.3721846446130885,5.754746614273465,3.089340537150771,5.002184085641287,0.599679368558886,1.7990381056766578,0.26375529245509144,0.7912658773652741,-0.3500000000000001,283.82951373782885,16.093920499548712,6.193182822462102,41.393127887853396,87.32496669589533,11.46733495432437,0.0,5.1676517695780495,0.0,0.0,10.399000581649606,14.514783353172248,0.0,8.417796984328938,0.0,11.761884949391115,13.847474399381248,11.291778859130133,0.0,17.523296731709664,27.32853730061877,5.409283605791522,0.0,11.46733495432437,19.38639965176459,5.752853606746789,0.0,0.0,0.0,11.46733495432437,0.0,0.0,11.761884949391115,33.98272736041785,10.399000581649606,5.409283605791522,13.847474399381248,0.0,0.0,0.0,0.0,150.48999999999998,10.399000581649606,0.0,0.0,10.706577021961394,5.752853606746789,0.0,11.761884949391115,0.0,13.847474399381248,0.0,34.39991529182556,31.583333333333332,1.2743055555555554,0.0,6.99238425925926,10.475162037037038,0.6967592592592593,0.0,0.0,3.8113888888888887,-4.666666666666666,0.8,14,7,7,0,0,0,0,0,0,5,5,9,2,0,0,0,0,-0.3024299999999987,56.815900000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(C)(CSC(=N)N)N.OS(=O)(=O)O -10,6.859490740740741,6.859490740740741,0.13289351851851872,-0.2258564814814814,0.3894628484098102,147.24699999999999,134.143,147.083018416,54,0,0.15061554680922795,-0.37871554890889686,0.37871554890889686,0.15061554680922795,1.6666666666666667,2.111111111111111,2.2222222222222223,32.1665769375057,10.13884823687868,2.097860430806687,-2.156877933787438,2.0715281274878623,-2.351512872040996,8.13244361758568,0.5919506447878858,1.5938548967005406,3.3949709244168407,105.26095984966652,7.49156383156272,5.770055610029663,6.586552190957389,3.916502219436388,2.6737029396096443,3.659301499263133,2.641507100314048,3.658683775131121,0.599679368558886,1.7990381056766578,0.26375529245509144,0.7912658773652741,-0.22000000000000006,51.0033566944173,8.779999999999998,3.07752410324899,7.779999999999997,59.68726190407145,11.46733495432437,0.0,5.1676517695780495,0.0,0.0,0.0,5.409283605791522,0.0,0.0,0.0,11.761884949391115,13.847474399381248,11.291778859130133,0.0,0.0,16.929536718969164,5.409283605791522,0.0,11.46733495432437,19.38639965176459,5.752853606746789,0.0,0.0,0.0,11.46733495432437,0.0,0.0,11.761884949391115,16.459430628708184,0.0,5.409283605791522,13.847474399381248,0.0,0.0,0.0,0.0,75.89,0.0,0.0,0.0,10.706577021961394,5.752853606746789,0.0,11.761884949391115,0.0,13.847474399381248,0.0,16.876618560115894,0.0,1.2743055555555554,0.0,6.99238425925926,10.475162037037038,0.6967592592592593,0.0,0.0,3.8113888888888887,0.0,0.8,9,5,3,0,0,0,0,0,0,3,3,4,2,0,0,0,0,0.35037000000000007,42.6385,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(C)(CSC(=N)N)N -11,11.264922052154194,11.264922052154194,0.03498488284202561,-1.3506528722600157,0.28488048415041983,385.4860000000001,358.27000000000004,385.1671419640001,146,0,0.3046328913984619,-0.48118160473963634,0.48118160473963634,0.3046328913984619,1.3076923076923077,1.8846153846153846,2.3461538461538463,32.166577208892065,9.868787716276506,2.3216795935803507,-2.2646904864481168,2.1889557807428024,-2.4549110687459463,8.125098083562671,-0.1382344845054731,2.598921066839301,5.015151339034671e-07,581.0208958467352,20.164925939000153,14.936264666965037,15.752761247892764,12.096259997628902,7.890003592485079,8.875602152138567,6.122522008651646,7.139698683468719,3.271345304794198,4.06002043938901,1.5659819223088547,2.0806007956874333,-2.099999999999999,241834.80311153064,23.900000000000002,12.285174662475812,10.70025950492724,156.8555568933153,26.370038265690635,6.103966387748303,5.1676517695780495,5.907179729351506,0.0,5.969305287951849,14.998357973935166,0.0,0.0,0.0,55.94119469108041,5.563451491696996,17.712600482056143,13.027703587438928,24.90865655266576,28.80602173627252,5.409283605791522,5.316788604006331,11.148657946558965,32.125116016802345,13.151638370425493,35.89528683400505,0.0,0.0,11.050456081168516,0.0,0.0,11.761884949391115,51.61932372957732,15.341927974890432,10.824274075188303,25.831747514004253,30.33183534230805,0.0,0.0,0.0,156.73000000000002,23.395441874448437,14.69560176298435,0.0,24.74011176292955,0.0,5.752853606746789,31.17281084046936,0.0,30.33183534230805,5.316788604006331,21.35600587263512,0.0,1.3454629629629626,21.414848789052655,36.133862368249765,5.450918603552532,-0.9051776003611314,9.985984977324264,-1.5470679799697664,2.704501212522046,0.0,0.47058823529411764,26,7,8,0,0,0,1,0,1,6,6,9,8,0,0,0,1,0.7699700000000014,101.78720000000004,1,2,2,0,0,0,0,0,1,1,2,1,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(C)(CO)C(C(=O)NCCC(=O)O)O.C1=CC=C(C=C1)CSC(=N)N -12,8.743055555555555,8.743055555555555,0.1640367535903251,-4.666666666666666,0.21640439765676062,273.38000000000005,254.22799999999998,273.081698088,98,0,0.3943465294963554,-0.3787158373970398,0.3943465294963554,0.3787158373970398,1.4375,1.8125,2.0625,32.25163997493516,10.11464609641763,2.0645105410197884,-2.1942103442379213,1.9995980788446457,-2.3694792074648676,8.1320037162281,0.3805704034626392,1.9213134046272153,0.0,289.24402428309264,13.405777393935818,9.518984184418091,11.151977346273544,6.9165022194363885,4.333509510018276,6.716071479678652,3.837322614773828,5.8697393191333935,1.0149563481038788,1.7342088725318145,0.5870186740228275,1.0110560220684826,-0.35000000000000003,797.3450629202944,18.027034442968507,7.847751726814684,37.32422786107907,100.26482241128386,11.050456081168516,0.0,5.1676517695780495,0.0,0.0,10.399000581649606,14.514783353172248,0.0,8.417796984328938,0.0,11.761884949391115,20.771211599071872,17.83653526504271,0.0,17.523296731709664,27.32853730061877,5.409283605791522,5.316788604006331,5.733667477162185,26.310136851455216,12.297610012659364,0.0,0.0,0.0,11.050456081168516,0.0,0.0,11.761884949391115,40.52748376633043,10.399000581649606,5.409283605791522,20.771211599071872,0.0,0.0,0.0,0.0,136.5,10.399000581649606,0.0,0.0,10.706577021961394,0.0,12.297610012659364,11.761884949391115,0.0,0.0,26.088000203078202,28.66624781466337,31.583333333333332,1.3705555555555553,0.0,10.440914115646258,5.3247888321995465,0.867662037037037,0.0,0.0,7.246079459561603,-4.666666666666666,0.8571428571428571,16,6,7,0,0,0,0,0,0,5,5,9,3,0,0,0,0,0.34837000000000096,66.30520000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,CC(C)(C)NCCSC(=N)N.OS(=O)(=O)O -13,6.9416463529856385,6.9416463529856385,0.1640367535903251,0.1640367535903251,0.3405478793706804,175.30100000000002,158.165,175.11431854399999,66,0,0.15059523231667782,-0.3787158373970398,0.3787158373970398,0.15059523231667782,1.5454545454545454,2.090909090909091,2.4545454545454546,32.16657591609403,10.114646307709016,2.064357068468274,-2.1942097660718582,1.9994986691559338,-2.3694787711344767,8.131987672968053,0.4409273037563839,1.7762106053744897,3.2190828378474237,128.13760084411663,8.905777393935818,7.399812122026585,8.216308702954311,4.9165022194363885,3.6350278050148317,4.62062636466832,3.3894891779371052,4.526239008623228,1.0149563481038788,1.7342088725318145,0.5870186740228275,1.0110560220684826,-0.22000000000000003,147.42548024608266,10.780000000000001,4.616004026244058,9.779999999999998,72.62711761945998,11.050456081168516,0.0,5.1676517695780495,0.0,0.0,0.0,5.409283605791522,0.0,0.0,0.0,11.761884949391115,20.771211599071872,17.83653526504271,0.0,0.0,16.929536718969164,5.409283605791522,5.316788604006331,5.733667477162185,26.310136851455216,12.297610012659364,0.0,0.0,0.0,11.050456081168516,0.0,0.0,11.761884949391115,23.00418703462076,0.0,5.409283605791522,20.771211599071872,0.0,0.0,0.0,0.0,61.900000000000006,0.0,0.0,0.0,10.706577021961394,0.0,12.297610012659364,11.761884949391115,0.0,0.0,26.088000203078202,11.142951082953708,0.0,1.3705555555555553,0.0,10.440914115646258,5.3247888321995465,0.867662037037037,0.0,0.0,7.246079459561603,0.0,0.8571428571428571,11,4,3,0,0,0,0,0,0,3,3,4,3,0,0,0,0,1.0011700000000001,52.12780000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,CC(C)(C)NCCSC(=N)N -14,6.856550742210464,6.856550742210464,0.0,0.0,0.34409880989229613,275.22999999999996,263.134,273.988043744,82,0,0.15149542311928954,-0.3786888624894394,0.3786888624894394,0.15149542311928954,0.9285714285714286,1.2142857142857142,1.4285714285714286,35.45400237715048,10.664044679760806,1.8596930764895623,-1.8899055906800464,1.9640809044758336,-2.040088787222406,8.137077827388929,1.5031197540946948,1.9500228441807044,-6.049998872500216e-07,213.72134088672536,9.397341225498538,7.2019072626078,10.467893586318704,5.625897657686229,3.0200556100296625,4.991252729336639,1.65940520000516,3.6937585496393064,0.7246793685588861,1.9240381056766576,0.32973297324670553,0.9891989197401164,-0.22000000000000003,331.50388351071973,19.36749281463302,12.78,17.7579889062427,104.16607694005623,11.46733495432437,0.0,10.335303539156099,0.0,0.0,0.0,10.818567211583044,0.0,0.0,24.814066322359952,35.36463853649352,0.0,0.0,11.505707213493578,0.0,58.67313976029828,10.818567211583044,0.0,11.46733495432437,0.0,11.505707213493578,0.0,0.0,11.840868637711289,11.46733495432437,0.0,0.0,48.33783622114218,21.841010752649677,0.0,22.659435849294333,0.0,0.0,0.0,0.0,0.0,99.74,0.0,0.0,0.0,35.14936986151605,11.505707213493578,0.0,23.52376989878223,0.0,0.0,11.840868637711289,22.285902165907416,0.0,2.366802721088435,0.0,13.858510697488873,10.149121577643403,6.62556500377929,0.0,0.0,0.0,0.0,0.3333333333333333,14,6,4,0,0,0,0,0,0,4,4,8,2,0,0,0,0,1.0867399999999998,71.0162,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,C(C#CCSC(=N)N)SC(=N)N.Cl.Cl -15,6.856550742210464,6.856550742210464,0.07270460653397182,0.07270460653397182,0.29268922815689746,202.308,192.228,202.03468832,66,0,0.15149542311928954,-0.3786888624894394,0.3786888624894394,0.15149542311928954,1.0,1.3333333333333333,1.5833333333333333,32.16779828261471,10.664044679760787,1.8596825138441613,-1.889905590680047,1.9640658545123335,-2.0400887872224107,8.137073504854694,1.5031197540946954,1.9500228441807044,3.349401732752391,205.43792198657277,9.397341225498538,6.3854106816800735,8.018403843535525,5.625897657686229,3.0200556100296625,4.991252729336639,1.65940520000516,3.6937585496393064,0.7246793685588861,1.9240381056766576,0.32973297324670553,0.9891989197401164,-0.8,331.50388351071973,11.2,6.882397959183673,9.199999999999998,79.85989043495738,11.46733495432437,0.0,10.335303539156099,0.0,0.0,0.0,10.818567211583044,0.0,0.0,0.0,35.36463853649352,0.0,0.0,11.505707213493578,0.0,33.85907343793833,10.818567211583044,0.0,11.46733495432437,0.0,11.505707213493578,0.0,0.0,11.840868637711289,11.46733495432437,0.0,0.0,23.52376989878223,21.841010752649677,0.0,22.659435849294333,0.0,0.0,0.0,0.0,0.0,99.74,0.0,0.0,0.0,10.335303539156099,11.505707213493578,0.0,23.52376989878223,0.0,0.0,11.840868637711289,22.285902165907416,0.0,2.366802721088435,0.0,13.858510697488873,10.149121577643403,6.62556500377929,0.0,0.0,0.0,0.0,0.3333333333333333,12,6,4,0,0,0,0,0,0,4,4,6,2,0,0,0,0,0.24314000000000013,56.520199999999996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,C(C#CCSC(=N)N)SC(=N)N -16,7.065413228452012,7.065413228452012,0.0,0.0,0.21053381591163034,452.32599999999996,424.102,450.012213096,122,0,0.15054891723148991,-0.37871648909845634,0.37871648909845634,0.15054891723148991,0.6,0.85,1.1,79.90500057495069,10.091536668757533,1.9490608861908665,-2.0207424714613342,2.1182832967910494,-2.039174297715068,8.928017813448182,0.5876613820380002,2.294776902174148,-1.4449992775003734e-06,219.4972119237089,13.639981912617825,11.85876151210018,16.91789878014719,8.62589765768623,6.562948828843115,8.534145948150092,4.2538520900271255,6.527351751399373,2.5538035137908173,4.161410541372453,1.6290350871228825,2.765784917809005,0.5999999999999999,6999.069551631152,25.5478305785124,19.6,23.674950690335315,152.07572195437268,11.46733495432437,0.0,10.335303539156099,0.0,0.0,0.0,10.818567211583044,0.0,0.0,33.962901704252566,62.0486996363383,12.841643245852019,11.505707213493578,0.0,0.0,67.8219751421909,10.818567211583044,0.0,11.46733495432437,51.36657298340809,11.505707213493578,0.0,0.0,0.0,11.46733495432437,0.0,0.0,57.48667160303479,21.841010752649677,0.0,10.818567211583044,51.36657298340809,0.0,0.0,0.0,0.0,99.74,0.0,0.0,0.0,44.29820524340866,0.0,11.505707213493578,74.89034288219032,0.0,0.0,0.0,22.285902165907416,0.0,2.8843868953460747,0.0,14.600142579419519,10.509876445569606,1.96746592244844,0.0,10.038128157216361,0.0,0.0,0.8333333333333334,20,6,4,0,0,0,0,0,0,4,4,8,11,0,0,0,0,4.516340000000004,106.32420000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,9,0,C(CCCCCSC(=N)N)CCCCSC(=N)N.Br.Br -17,7.065413228452012,7.065413228452012,0.2346580612577467,0.2346580612577467,0.26617594966094693,290.502,264.294,290.159888832,106,0,0.15054891723148991,-0.37871648909845634,0.37871648909845634,0.15054891723148991,0.6111111111111112,0.8888888888888888,1.1666666666666667,32.167796076963405,10.091536668757541,1.949045449836811,-2.0207424714613342,2.118260441702713,-2.0391742977150673,8.134149275385237,0.5876613820380056,2.294776902174148,2.985815595945486,210.11730005192328,13.639981912617825,11.042264931172454,12.675258093027907,8.62589765768623,6.562948828843115,8.534145948150092,4.2538520900271255,6.527351751399373,2.5538035137908173,4.161410541372453,1.6290350871228825,2.765784917809005,-0.3600000000000001,6999.069551631152,17.64,13.080660013060404,15.64,119.05031772947773,11.46733495432437,0.0,10.335303539156099,0.0,0.0,0.0,10.818567211583044,0.0,0.0,0.0,62.0486996363383,12.841643245852019,11.505707213493578,0.0,0.0,33.85907343793833,10.818567211583044,0.0,11.46733495432437,51.36657298340809,11.505707213493578,0.0,0.0,0.0,11.46733495432437,0.0,0.0,23.52376989878223,21.841010752649677,0.0,10.818567211583044,51.36657298340809,0.0,0.0,0.0,0.0,99.74,0.0,0.0,0.0,10.335303539156099,0.0,11.505707213493578,74.89034288219032,0.0,0.0,0.0,22.285902165907416,0.0,2.8843868953460747,0.0,14.600142579419519,10.509876445569606,1.96746592244844,0.0,10.038128157216361,0.0,0.0,0.8333333333333334,18,6,4,0,0,0,0,0,0,4,4,6,11,0,0,0,0,3.360540000000001,85.68020000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,9,0,C(CCCCCSC(=N)N)CCCCSC(=N)N -18,7.303138364161091,7.303138364161091,0.0,0.0,0.5668875059555729,372.36499999999995,349.1809999999999,371.098974096,126,0,0.1505953806236691,-0.3787158364331409,0.3787158364331409,0.1505953806236691,0.8695652173913043,1.3043478260869565,1.6956521739130435,35.454002596044795,10.14970674169342,2.0715486152240485,-2.2201216139957487,2.109857423098922,-2.2572574070493423,8.131995074273204,0.27375966924739387,2.486583537938242,2.4199989752129482e-06,510.77964218924905,14.916002794556722,12.851238552723625,15.300728295506804,10.237183443017884,7.008631698704536,7.994230258358025,4.894564558964199,6.031314389650323,3.1630903398574133,3.8607929048884735,2.1819526077087166,2.7513517931871294,-1.1999999999999993,65725.3760747836,21.8,12.25051379123851,8.863271604938271,154.52757979448901,5.733667477162185,0.0,5.1676517695780495,0.0,0.0,0.0,10.309193336642,0.0,0.0,24.814066322359952,72.42555563400722,11.126902983393991,25.387122824484514,0.0,0.0,41.743603041329116,5.409283605791522,4.899909730850478,5.733667477162185,13.08951281182515,12.297610012659364,71.7905736680101,0.0,0.0,5.733667477162185,0.0,0.0,36.575951271751066,22.365171513087894,13.08951281182515,5.409283605791522,11.126902983393991,60.6636706846161,0.0,0.0,0.0,53.11,0.0,0.0,0.0,29.981718091938,0.0,25.387122824484514,22.888787932785107,0.0,12.13273413692322,53.430846278543356,11.142951082953708,0.0,1.400149701856051,2.3894907407407406,7.492371903255742,8.024986548644558,0.8422623771730915,20.9514993103404,0.0,2.7325727513227513,0.0,0.23529411764705882,23,3,3,0,0,0,2,0,2,3,2,6,7,0,0,0,2,4.159070000000004,105.8661,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)CN(CCSC(=N)N)CC2=CC=CC=C2.Cl.Cl -19,7.303138364161091,7.303138364161091,0.18923353909465024,0.18923353909465024,0.6089606852021949,299.443,278.275,299.145618672,110,0,0.1505953806236691,-0.3787158364331409,0.3787158364331409,0.1505953806236691,0.9047619047619048,1.380952380952381,1.8095238095238095,32.166576603161175,10.149706749864468,2.0715354348849395,-2.220121555676901,2.109833383695187,-2.2572573631529576,8.131992910813596,0.2737596745658263,2.486583537938242,1.9723672166511983,500.9763830782917,14.916002794556722,12.0347419717959,12.851238552723625,10.237183443017884,7.008631698704536,7.994230258358025,4.894564558964199,6.031314389650323,3.1630903398574133,3.8607929048884735,2.1819526077087166,2.7513517931871294,-1.7799999999999994,65725.3760747836,15.605864295910168,8.494239507559488,6.019162297248359,130.22139328939016,5.733667477162185,0.0,5.1676517695780495,0.0,0.0,0.0,10.309193336642,0.0,0.0,0.0,72.42555563400722,11.126902983393991,25.387122824484514,0.0,0.0,16.929536718969164,5.409283605791522,4.899909730850478,5.733667477162185,13.08951281182515,12.297610012659364,71.7905736680101,0.0,0.0,5.733667477162185,0.0,0.0,11.761884949391115,22.365171513087894,13.08951281182515,5.409283605791522,11.126902983393991,60.6636706846161,0.0,0.0,0.0,53.11,0.0,0.0,0.0,5.1676517695780495,0.0,25.387122824484514,22.888787932785107,0.0,12.13273413692322,53.430846278543356,11.142951082953708,0.0,1.400149701856051,2.3894907407407406,7.492371903255742,8.024986548644558,0.8422623771730915,20.9514993103404,0.0,2.7325727513227513,0.0,0.23529411764705882,21,3,3,0,0,0,2,0,2,3,2,4,7,0,0,0,2,3.3154700000000012,91.37010000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)CN(CCSC(=N)N)CC2=CC=CC=C2 -20,7.143968253968254,7.143968253968254,0.0,0.0,0.5612343982393811,304.33099999999996,277.115,303.130274224,106,0,0.15059537747737756,-0.37871583644304,0.37871583644304,0.15059537747737756,1.1176470588235294,1.5294117647058822,1.8235294117647058,35.45400203763531,10.136443888289497,2.086631113332939,-2.2522182159449633,2.0590512916110075,-2.3316783462010777,8.131989397868239,0.2318778024981298,1.9970286112322315,-9.799997407375707e-07,179.55535678957654,11.844934982691242,11.232436399206616,13.681926141989795,6.913591357920934,5.606055370158302,6.59165392981179,4.759981745545199,5.896731576231321,1.9117735713669113,2.609476136397971,1.5746049368128987,2.144004122291311,0.35999999999999993,1102.3597934001918,22.53239934513233,12.807556754231348,16.36,122.60304406874059,10.633577208012664,0.0,5.1676517695780495,0.0,0.0,0.0,5.409283605791522,0.0,0.0,24.814066322359952,39.45683374815361,11.835812092322787,25.387122824484514,0.0,0.0,41.743603041329116,5.409283605791522,4.899909730850478,17.56947956948497,27.694948798762496,25.387122824484514,0.0,0.0,0.0,5.733667477162185,0.0,0.0,36.575951271751066,35.454684324913046,0.0,17.24509569811431,27.694948798762496,0.0,0.0,0.0,0.0,53.11,0.0,0.0,0.0,29.981718091938,11.835812092322787,25.387122824484514,11.761884949391115,0.0,0.0,32.59485852961298,11.142951082953708,0.0,1.4332001133786845,2.4635648148148146,7.369934807256236,5.308908100277148,2.3255149281934995,0.0,0.0,12.265543902746284,0.0,0.9090909090909091,17,3,3,0,0,0,0,0,0,3,2,6,7,0,0,0,0,3.0706700000000016,84.98410000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(C)CN(CCSC(=N)N)CC(C)C.Cl.Cl -21,7.143968253968254,7.143968253968254,0.2259665532879822,0.2259665532879822,0.5216764648629479,231.409,206.20899999999997,231.17691879999998,90,0,0.15059537747737756,-0.37871583644304,0.37871583644304,0.15059537747737756,1.2,1.6666666666666667,2.0,32.16657620185019,10.136443920290104,2.0866205524867008,-2.2522180689974247,2.0590325135040195,-2.331678258464004,8.131987245269084,0.23187781871056426,1.9970286112322315,3.8396621233030426,170.67184742244854,11.844934982691242,10.41593981827889,11.232436399206616,6.913591357920934,5.606055370158302,6.59165392981179,4.759981745545199,5.896731576231321,1.9117735713669113,2.609476136397971,1.5746049368128987,2.144004122291311,-0.22000000000000003,1102.3597934001918,14.78,7.993316551147071,10.070275761973875,98.29685756364174,10.633577208012664,0.0,5.1676517695780495,0.0,0.0,0.0,5.409283605791522,0.0,0.0,0.0,39.45683374815361,11.835812092322787,25.387122824484514,0.0,0.0,16.929536718969164,5.409283605791522,4.899909730850478,17.56947956948497,27.694948798762496,25.387122824484514,0.0,0.0,0.0,5.733667477162185,0.0,0.0,11.761884949391115,35.454684324913046,0.0,17.24509569811431,27.694948798762496,0.0,0.0,0.0,0.0,53.11,0.0,0.0,0.0,5.1676517695780495,11.835812092322787,25.387122824484514,11.761884949391115,0.0,0.0,32.59485852961298,11.142951082953708,0.0,1.4332001133786845,2.4635648148148146,7.369934807256236,5.308908100277148,2.3255149281934995,0.0,0.0,12.265543902746284,0.0,0.9090909090909091,15,3,3,0,0,0,0,0,0,3,2,4,7,0,0,0,0,2.2270700000000003,70.48810000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(C)CN(CCSC(=N)N)CC(C)C -22,6.890730268959436,6.890730268959436,0.2155078420256995,0.2155078420256995,0.31610177218338886,161.274,146.154,161.09866848,60,0,0.15054891725493108,-0.37871648909842043,0.37871648909842043,0.15054891725493108,1.3,2.0,2.5,32.166575779338984,10.249529828091324,1.8992431283663584,-1.9668435077548327,2.034099544163117,-2.0441528376091194,8.131710903697316,0.732794718078467,1.8709889548563379,2.838589121813916,94.99371845969098,7.819990956308912,6.098482734775852,6.914979315703578,4.770055610029662,3.4397227048854204,4.425321264538908,2.0620477890151023,3.1987976197012253,1.10602590212734,1.9098294159181572,0.6053017202655739,1.1736766356086354,-0.22000000000000003,142.19516056908168,9.78,6.89389521640091,7.779999999999998,66.05220401846806,11.46733495432437,0.0,5.1676517695780495,0.0,0.0,0.0,5.409283605791522,0.0,0.0,0.0,18.182706572317123,19.386399651764595,5.752853606746789,0.0,0.0,16.929536718969164,5.409283605791522,0.0,11.46733495432437,19.26246486877803,12.297610012659364,0.0,0.0,0.0,11.46733495432437,0.0,0.0,11.761884949391115,17.465261782237413,0.0,5.409283605791522,19.26246486877803,0.0,0.0,0.0,0.0,75.89,0.0,0.0,0.0,5.1676517695780495,0.0,31.560074881437394,11.761884949391115,0.0,0.0,0.0,16.876618560115894,0.0,1.4019860166288736,0.0,7.106238110985135,10.425542879188711,0.9537037037037037,0.0,3.343939909297052,0.768589380196523,0.0,0.8333333333333334,10,5,3,0,0,0,0,0,0,3,3,4,5,0,0,0,0,0.7420700000000002,47.27750000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,0,C(CCN)CCSC(=N)N -23,6.772676681783825,6.772676681783825,0.17912037037037076,0.17912037037037076,0.2871261170872043,133.21999999999997,122.132,133.067368352,48,0,0.15054969515741626,-0.3787164839465741,0.3787164839465741,0.15054969515741626,1.625,2.25,2.625,32.16657564587752,10.505840647290515,1.8662791518693422,-1.928542050213534,1.9739473375918495,-2.0645402584632997,8.131718655192516,0.9449143588172645,1.6646727945202302,2.822354554248032,73.68367439558378,6.405777393935816,4.684269172402757,5.500765753330484,3.770055610029662,2.43972270488542,3.4253212645389084,1.3549410078285544,2.491690838514678,0.6060259021273403,1.4098294159181575,0.2654587183888984,0.796376155166695,-0.22000000000000003,48.27551104108667,7.78,4.927492625368732,5.78,53.32231978967484,11.46733495432437,0.0,5.1676517695780495,0.0,0.0,0.0,5.409283605791522,0.0,0.0,0.0,11.761884949391115,12.965578028838586,5.752853606746789,0.0,0.0,16.929536718969164,5.409283605791522,0.0,11.46733495432437,6.4208216229260096,12.297610012659364,0.0,0.0,0.0,11.46733495432437,0.0,0.0,11.761884949391115,17.465261782237413,0.0,5.409283605791522,6.4208216229260096,0.0,0.0,0.0,0.0,75.89,0.0,0.0,0.0,5.1676517695780495,6.544756405912575,12.1736752296728,11.761884949391115,0.0,0.0,0.0,16.876618560115894,0.0,1.3369444444444443,0.0,6.951797052154196,10.228758503401359,0.8668981481481481,0.0,0.9347685185185185,0.6808333333333333,0.0,0.75,8,5,3,0,0,0,0,0,0,3,3,4,3,0,0,0,0,-0.03812999999999983,38.043499999999995,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,C(CN)CSC(=N)N -24,9.837980017267085,9.837980017267085,0.6009105539088406,0.6009105539088406,0.6576410375724359,307.825,285.649,307.1451400039999,114,0,0.0900699098344832,-0.42840475582561316,0.42840475582561316,0.0900699098344832,1.2380952380952381,2.0,2.7142857142857144,35.495691399481004,10.181651038350736,2.0170704226180245,-2.1619407450572017,2.1520589152567657,-2.241699210191873,6.307673137253129,0.19769202910241837,2.495594414524458,2.18236315407863,662.1099426990571,15.242276208189782,12.589104106889929,13.345033052908384,10.151397005390978,7.383561687832912,7.7615261608421395,4.9691755724835875,5.405611352955573,3.6651898160763214,3.9002869188640603,2.393757651933611,2.560101206974907,-1.5199999999999998,57967.66706057411,15.861088256835938,7.47741296568207,3.987026840152574,129.80397655416942,10.107162755627769,0.0,0.0,0.0,0.0,0.0,4.992404732635669,0.0,4.7304076419062255,0.0,25.448414289613766,50.320559114510175,23.150457505731776,10.873931165922567,5.20725302477729,22.503864822313574,0.0,9.630317372756704,4.992404732635669,20.268296022307258,26.1790256236503,40.842175607507144,0.0,0.0,5.3572304483063045,0.0,0.0,11.600939890232516,41.0165960211843,0.0,0.0,20.268296022307258,35.45471657809519,5.022633313741326,10.902924932081056,0.0,40.760000000000005,0.0,5.20725302477729,0.0,0.0,10.539334031357587,48.073709551253636,0.0,12.263210640074686,18.19910120538483,23.739788862867396,11.600939890232516,1.0794980631141344,5.975978037072902,7.040482222503327,12.243291291340537,0.6736045498446295,0.0,7.283608591584782,2.6316151563506063,8.349699865966862,0.0,0.4375,21,1,4,0,0,0,1,1,2,4,1,5,6,0,0,0,2,3.164600000000001,86.96750000000006,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,CCN(CC)CCCN=C1C=CN(C2=C1C=CC(=C2)Cl)O -25,5.579379129223705,5.579379129223705,0.5917726442428825,0.5917726442428825,0.7816617598172855,206.67599999999996,195.58799999999997,206.061076032,72,0,0.12619217432277374,-0.3688583958822922,0.3688583958822922,0.12619217432277374,1.1428571428571428,2.0,2.857142857142857,35.49566291761895,10.19796049576358,1.9515907917718653,-2.0348103522582215,2.135118703569474,-2.0326169295313785,6.1767502502961085,1.181538896299323,2.2591035398411767,2.3152099416715273,428.31197479940766,9.803118619434354,7.703493246020036,8.459422192038492,6.898178147766923,4.5560620997182415,5.09058458354309,3.004951800156091,3.382916273165318,1.999028243398814,2.1880104799034275,1.3398035312796732,1.43429464953198,-1.2799999999999998,2387.872441612124,9.281840729627962,4.289332837364778,1.9620526681214048,87.91572827146162,5.316788604006331,5.817862777835028,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,11.600939890232516,18.19910120538483,18.19910120538483,17.81098406534771,5.516700717616262,0.0,28.3217276001486,0.0,4.9839785209472085,0.0,0.0,17.741548454889244,36.39820241076966,0.0,0.0,5.316788604006331,5.817862777835028,0.0,11.600939890232516,17.408738371830122,0.0,0.0,0.0,36.39820241076966,0.0,10.902924932081056,0.0,24.92,0.0,0.0,0.0,0.0,5.880003444970339,23.26554411582866,0.0,0.0,30.33183534230805,16.36713419341515,11.600939890232516,0.0,5.579379129223705,4.442978395061728,4.299809145880575,1.0065485638699925,1.4708004220206603,12.068643278813584,0.0,0.7429521762408667,0.0,0.18181818181818182,14,1,2,0,0,0,1,1,2,2,1,3,3,0,0,0,2,2.8855000000000004,60.95270000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=CC(=N2)NCCCl -26,9.29039744139672,9.29039744139672,0.0,0.0,0.7114959781397631,392.37100000000004,361.12299999999993,391.179332592,144,0,0.07053736691165935,-0.4115095219374226,0.4115095219374226,0.07053736691165935,0.88,1.52,2.16,35.454002198280115,10.170595683854637,2.087578145496799,-2.2513276606472106,2.1261203198231358,-2.3594217162020743,5.854214713069802,0.1660477379372644,2.5550099265135873,0.0,583.0046624022299,15.7862462825598,15.01920004637115,16.652193208226603,10.761881452923197,8.166608782296777,8.166608782296777,5.521927322964679,5.521927322964679,4.084806207794062,4.084806207794062,2.659413983886812,2.659413983886812,-0.9499999999999997,109109.14390183623,26.280870881988477,14.243685836026195,8.313790671976657,162.71803568786416,15.482628961572548,0.0,0.0,0.0,0.0,0.0,9.883888251797686,0.0,0.0,24.814066322359952,38.112942673227685,25.22224694874837,31.565249838115097,17.81751067697764,10.58271923072207,35.716991254441005,0.0,14.783797982648164,0.0,20.392230805293824,39.33066399407579,42.09213040561812,0.0,0.0,0.0,0.0,0.0,24.814066322359952,64.69718120744602,6.544756405912575,0.0,19.54140239422971,36.39820241076966,0.0,10.902924932081056,0.0,71.1,0.0,5.106527394840706,0.0,36.89714012275423,6.544756405912575,43.934410742027595,5.386224214464796,0.0,18.19910120538483,41.84639506646703,4.9839785209472085,0.0,0.0,9.402014256319813,10.45993383336908,2.096655853699505,0.0,12.392071792445169,0.0,10.149324264166436,0.0,0.5,25,3,5,0,0,0,1,1,2,4,1,7,9,0,0,0,2,2.389800000000002,110.00360000000003,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CCN(CC)CCN(CCO)CC1=NC2=CC=CC=C2C=C1.O.Cl.Cl -27,12.033471749811035,12.033471749811035,0.14925642479213885,-0.20907549130763403,0.8002044402733925,230.26699999999997,216.15499999999997,230.105527688,88,0,0.21079114048838268,-0.3817584377822129,0.3817584377822129,0.21079114048838268,1.3529411764705883,2.176470588235294,2.9411764705882355,16.144671832300855,9.970178978693989,2.253141394779177,-2.147469015207031,2.1704849021651205,-2.275574637647137,6.229015654704838,0.09746179151650364,2.355387079500224,2.226843515420267,491.9477590179907,12.25071237662706,9.694431596745831,9.694431596745831,8.236382105218446,5.73340622019193,5.73340622019193,3.931287035240093,3.931287035240093,2.651569538923108,2.651569538923108,1.7261086941569739,1.7261086941569739,-1.97,8764.395322820334,11.513497683888868,4.908146397569112,2.251532713041204,99.74806021359844,5.316788604006331,5.693927994848461,0.0,11.566489892729878,0.0,0.0,14.573052889090853,0.0,0.0,0.0,13.344558822616634,18.55355575984923,18.817620084359532,11.260490804752829,9.589074368143644,11.566489892729878,0.0,10.30076712495354,0.0,19.765380445542643,6.544756405912575,41.36001661497147,0.0,0.0,5.316788604006331,0.0,0.0,0.0,23.09522481958966,0.0,0.0,40.61183430023174,30.10263712842601,0.0,0.0,0.0,59.06,0.0,9.589074368143644,0.0,17.26041788757834,17.805247210665403,12.841643245852019,12.272863678446956,12.13273413692322,0.0,17.224504324644162,0.0,0.0,0.0,27.71539525069287,3.0065466742252456,1.0152685132695063,-0.3583319160997729,3.3016504472159234,4.874951971529352,2.77785239250021,0.0,0.3076923076923077,17,1,4,1,0,1,0,1,1,4,1,4,4,0,0,0,2,1.7342,63.89170000000002,0,0,0,0,0,1,0,0,0,0,2,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,CCCCNC1=CC(=O)C2=C(C1=O)C=CC=N2 -28,5.500487705119289,5.500487705119289,0.0,0.0,0.7191110529908556,271.792,249.61599999999999,271.145140004,102,0,0.12376882697227361,-0.4963944096668044,0.4963944096668044,0.12376882697227361,1.4444444444444444,2.2777777777777777,3.0,35.45300081762093,10.006365382590564,2.163273685357843,-2.235370413285231,2.36282825558594,-2.1605849830484884,5.853105763371029,0.40873539430433065,2.389475160509313,1.619999164650458e-06,384.74426037868903,12.08757566981053,10.79118807561589,11.607684656543617,8.363703305156275,6.241964500462438,6.241964500462438,4.268272080239115,4.268272080239115,3.0915142033891962,3.0915142033891962,2.2210525907511567,2.2210525907511567,-1.1300000000000001,10246.069488263935,14.929276822762299,7.336709067108735,3.2062209346180293,114.6864203130291,21.104107638974895,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,0.0,37.93995541161382,18.652964303522147,18.484570090644656,4.736862953800049,23.7818057105471,0.0,0.0,5.733667477162185,19.26246486877803,37.37764396702792,17.696185628620217,0.0,5.749511833283905,21.104107638974895,11.374772549367124,5.749511833283905,12.407033161179976,26.74406675901526,6.4208216229260096,0.0,18.405094737549014,12.13273413692322,0.0,0.0,0.0,59.31,0.0,0.0,0.0,12.407033161179976,0.0,50.33363219448322,11.250837766380558,7.109797541277533,6.06636706846161,16.699944276474273,10.470530430962235,5.405461388259008,0.0,0.0,6.886063633786848,9.151478351377794,0.9829396835894855,4.114202569916856,3.230487528344671,2.668114134542706,1.727919376849301,0.5384615384615384,18,4,4,0,1,1,1,0,1,4,3,5,5,0,0,0,2,2.2358,79.21380000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,COC1=C2CCCNC2=C(C=C1)NCCCN.Cl -29,8.881944444444445,8.881944444444445,0.5926120659271188,-4.638888888888889,0.17563455726666993,501.4540000000002,464.15800000000013,501.20050302399983,188,0,0.46647404666265296,-0.4963944096668046,0.4963944096668046,0.46647404666265296,1.0,1.5625,2.09375,31.20575675397128,10.005794910623289,2.16506525316981,-2.236285948429874,2.3645999971887766,-2.2316580455697315,7.449425538309169,0.27239816191438093,2.6404621642105277,8.04851777887476e-07,716.9268253119876,24.7862462825598,18.691358692452507,20.480213074452337,14.71954535281284,10.195793645236018,13.326090388576242,7.32208267359862,9.375191199911784,4.116752611215171,4.116752611215171,2.9365044206426054,2.9365044206426054,-1.2000000000000002,2682709.558837896,30.799999999999997,15.603969596727358,18.379072532699173,188.44429528824278,50.047698382333884,5.749511833283905,0.0,0.0,0.0,15.645394246264342,0.0,9.130096569862658,0.0,0.0,20.268296022307258,44.36077703453984,24.69480513267011,18.48457009064466,43.227429140177556,27.020166795631468,0.0,5.316788604006331,0.0,51.993423343159265,37.37764396702792,17.696185628620217,0.0,5.749511833283905,20.687228765819043,11.374772549367124,5.749511833283905,15.645394246264342,62.14637720467805,15.550918192788668,0.0,45.09421238278229,12.13273413692322,0.0,0.0,0.0,200.83999999999997,15.645394246264342,0.0,0.0,0.0,6.041840829147961,31.80460267394764,42.621510532768156,7.109797541277533,0.0,41.93057434832346,43.227429140177556,23.24595028248167,0.0,43.125,10.575767050504883,3.780336349173381,1.0069535370846907,4.811886352547185,5.995500008963803,7.594999771374404,-7.5252822410189015,0.6666666666666666,32,9,12,0,1,1,1,0,1,6,9,14,9,0,0,0,2,1.7763000000000009,123.80990000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,CC(C)NCCCCCNC1=C2C(=C(C=C1)OC)CCCN2.OP(=O)(O)O.OP(=O)(O)O -30,5.4820613935927796,5.4820613935927796,0.5926120659271188,0.5926120659271188,0.6096542983996889,305.4660000000001,274.21799999999996,305.246712612,124,0,0.12376882697218426,-0.4963944096668046,0.4963944096668046,0.12376882697218426,1.1818181818181819,2.0,2.772727272727273,16.465871148112168,10.00579492552212,2.1643547787551007,-2.236285948224474,2.363678379472816,-2.2316576825621706,5.760503704142615,0.4087325829118668,2.5326826684073698,1.7831375883215541,459.890644949892,15.7862462825598,14.297153347525123,14.297153347525123,10.71954535281284,8.630645273565912,8.630645273565912,6.295528410442033,6.295528410442033,4.116752611215171,4.116752611215171,2.9365044206426054,2.9365044206426054,-1.42,102928.22364407551,16.942124336799683,8.886189759265811,4.802125139783658,134.56800911905805,20.687228765819043,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.268296022307258,44.36077703453984,24.69480513267011,18.48457009064466,4.736862953800049,11.374772549367124,0.0,5.316788604006331,0.0,51.993423343159265,37.37764396702792,17.696185628620217,0.0,5.749511833283905,20.687228765819043,11.374772549367124,5.749511833283905,0.0,32.78590758816322,6.4208216229260096,0.0,45.09421238278229,12.13273413692322,0.0,0.0,0.0,45.32,0.0,0.0,0.0,0.0,6.041840829147961,31.80460267394764,42.621510532768156,7.109797541277533,0.0,41.93057434832346,4.736862953800049,5.4820613935927796,0.0,0.0,10.575767050504883,3.780336349173381,1.0069535370846907,4.811886352547185,5.995500008963803,7.594999771374404,1.7524955367588775,0.6666666666666666,22,3,4,0,1,1,1,0,1,4,3,4,9,0,0,0,2,3.6335000000000024,95.28410000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,CC(C)NCCCCCNC1=C2C(=C(C=C1)OC)CCCN2 -31,11.561658635676492,11.561658635676492,0.3737471655328799,-4.412037037037036,0.4549498400181445,342.37300000000005,324.229,342.0885572959999,126,0,0.41444500860567,-0.7255268762275708,0.7255268762275708,0.41444500860567,1.2173913043478262,1.7826086956521738,2.3043478260869565,32.2518123713447,10.17643169896794,2.1505071243517846,-2.103824113045055,2.2158647823605904,-2.3026989842922956,7.8033085739576595,-0.644596282152157,2.470706869199,3.788235036117737e-07,783.70411522352,17.62095586463014,13.216266839384714,14.03276342031244,10.652884324654837,6.433699401691093,7.767032735024425,4.650387619367846,5.800217533628907,2.7349153754821547,3.1431636659460174,1.6692881394498673,1.6692881394498673,-2.23,71200.83055657678,18.818146364949445,7.859185603793229,5.8133790628295,134.35931495964581,14.18952255834089,7.04767198267719,6.196843571613076,16.14851241493351,5.516700717616262,6.093240070938415,4.183085432649707,13.212334168400758,4.567099647791355,0.0,6.06636706846161,18.19910120538483,20.16171103381599,12.49602175574233,31.252132076332234,27.395165584669076,0.0,4.899909730850478,7.04767198267719,0.0,21.20514150663191,36.52867891392113,0.0,5.749511833283905,9.303962601591405,4.794537184071822,5.749511833283905,0.0,45.1688381664401,21.6297579969765,0.0,0.0,36.52867891392113,0.0,10.902924932081056,0.0,99.85000000000001,10.399000581649606,17.76508404209112,0.0,6.093240070938415,5.749511833283905,18.01272247335859,4.899909730850478,20.16171103381599,42.077083475928056,4.183085432649707,4.736862953800049,38.295,0.0,12.966195672713528,1.0407927059712776,0.9075925925925926,0.573425925925926,9.606031273620559,1.5521749811035523,0.0,1.6421201814058968,0.2857142857142857,23,0,8,0,0,0,1,1,2,6,0,9,2,0,0,0,2,0.8177000000000003,81.54120000000005,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C[N+]1=CC=CC2=C1C(=CC=C2)OC(=O)N(C)C.COS(=O)(=O)[O-] -32,11.561658635676492,11.561658635676492,0.3737471655328799,-0.3737471655328799,0.7001818743791269,231.27499999999998,216.15499999999994,231.11280414009,88,0,0.41444500860567,-0.40305001425734815,0.41444500860567,0.40305001425734815,1.2352941176470589,1.9411764705882353,2.6470588235294117,16.55383666141664,10.176431725341615,2.1503132343961604,-2.1038240377420405,2.2157384622791163,-2.3026989841872125,5.837647189048431,-0.6445959773327747,2.288809484337886,2.506536295247851,559.0980596492449,12.41384908344359,10.175025387065398,10.175025387065398,8.092224152875014,5.358784444560562,5.358784444560562,4.075472662237318,4.075472662237318,2.5307912302502227,2.5307912302502227,1.6692881394498673,1.6692881394498673,-2.1,7328.76796884991,11.387322495154464,4.410859823420607,2.2017415912573686,100.03735657611445,9.636772684650527,7.04767198267719,6.196843571613076,5.749511833283905,5.516700717616262,6.093240070938415,0.0,4.794537184071822,4.567099647791355,0.0,6.06636706846161,18.19910120538483,20.16171103381599,5.386224214464796,14.098499785663225,16.99616500301947,0.0,4.899909730850478,7.04767198267719,0.0,14.09534396535438,36.52867891392113,0.0,5.749511833283905,9.303962601591405,4.794537184071822,5.749511833283905,0.0,25.088493767143273,7.04767198267719,0.0,0.0,36.52867891392113,0.0,10.902924932081056,0.0,33.42,0.0,4.794537184071822,0.0,6.093240070938415,5.749511833283905,10.902924932081056,4.899909730850478,20.16171103381599,42.077083475928056,0.0,4.736862953800049,7.274166666666667,0.0,12.966195672713528,1.0407927059712776,0.9075925925925926,0.573425925925926,9.606031273620559,1.5521749811035523,0.0,5.246286848072563,0.23076923076923078,17,0,4,0,0,0,1,1,2,2,0,4,1,0,0,0,2,1.7247,64.83500000000004,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C[N+]1=CC=CC2=C1C(=CC=C2)OC(=O)N(C)C -33,10.388614890400603,10.388614890400603,0.17768518518518506,-4.269583333333332,0.16379012465474893,469.6910000000002,430.3790000000002,469.265065108,180,0,0.21196195837034776,-0.7440357687000244,0.7440357687000244,0.21196195837034776,0.7272727272727273,1.2727272727272727,1.878787878787879,32.23978423138871,10.064778861569417,2.060280804698152,-2.0514864803769473,2.1175776981542365,-2.3338911391884225,7.8533535287837575,-0.6714385078124119,2.803542011893403,2.9363633821676127e-07,1040.9353703976324,23.943100532052178,20.209234311493322,21.02573089242105,15.914033465812423,12.31332365542948,13.721571945893345,8.709555181620644,10.089207992875533,5.850206748398667,6.699722544564204,3.8904271943337894,4.359843291155077,-2.2399999999999993,17574552.59578813,27.007923659181902,14.816387903628897,10.488728538279672,199.97849597556385,4.552749873690364,16.662883264946128,6.196843571613076,5.516700717616262,0.0,0.0,0.0,8.417796984328938,4.567099647791355,0.0,88.11922994864217,37.61002709646307,23.939779974314025,4.895483475517775,17.537646505810656,21.02105179111461,0.0,0.0,0.0,89.49593051007172,0.0,72.42396574792618,0.0,0.0,4.567099647791355,0.0,0.0,0.0,12.9705468580193,16.662883264946128,6.923737199690624,76.69540492064773,71.75599773174696,0.0,10.902924932081056,0.0,61.08,10.118126859033554,12.9705468580193,0.0,4.895483475517775,0.0,12.10820789760957,87.2438752982644,12.13273413692322,6.923737199690624,54.085882829864715,0.0,33.568703360782635,0.0,-0.17768518518518506,1.3445178250186092,2.2901149527585942,0.0,18.827857308668296,16.242452965231863,5.256955439391858,-4.269583333333332,0.4642857142857143,33,0,4,0,0,0,2,1,3,3,0,5,12,0,0,0,3,6.947320000000008,135.12919999999997,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,8,0,CCCCCCCCCCCC[N+]1=CC=CC2=CC=CC=C21.CC1=CC=C(C=C1)S(=O)(=O)[O-] -34,2.4028586895808215,2.4028586895808215,1.150648148148148,1.150648148148148,0.351106529245607,298.494,266.23799999999994,298.25292644409,120,0,0.21196195837034776,-0.19832534660221013,0.21196195837034776,0.19832534660221013,0.6818181818181818,1.2727272727272727,2.0,14.937715791841386,10.06477886243492,2.058713915996404,-2.0260608944472827,2.1129712602423623,-2.3338911096368413,5.743882077246682,-0.6714379628289129,2.564989920475079,1.5853601555616241,526.9231076850341,15.459972868926739,14.266840072879367,14.266840072879367,10.915014900172531,9.28783230515163,9.28783230515163,6.442378506803565,6.442378506803565,4.5405486708561495,4.5405486708561495,3.185491278415492,3.185491278415492,-1.37,129670.50043969715,16.99130705777771,10.371672551659172,5.787874367201625,135.92199249153333,0.0,6.544756405912575,6.196843571613076,5.516700717616262,0.0,0.0,0.0,0.0,4.567099647791355,0.0,70.42304432002194,18.55355575984923,23.939779974314025,0.0,4.567099647791355,10.902924932081056,0.0,0.0,0.0,77.67670983486332,0.0,42.595045982382736,0.0,0.0,4.567099647791355,0.0,0.0,0.0,0.0,6.544756405912575,0.0,71.13195342895074,42.595045982382736,0.0,10.902924932081056,0.0,3.88,0.0,0.0,0.0,0.0,0.0,6.544756405912575,75.11114116134117,0.0,0.0,54.085882829864715,0.0,2.4028586895808215,0.0,0.0,1.3445178250186092,1.3619668046104458,0.0,13.045218419779406,16.242452965231863,3.43631862911219,0.0,0.5714285714285714,22,0,1,0,0,0,1,1,2,0,0,1,11,0,0,0,2,6.048200000000006,95.98700000000008,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,8,0,CCCCCCCCCCCC[N+]1=CC=CC2=CC=CC=C21 -35,11.193603080120937,11.193603080120937,0.4617101284958418,-0.4617101284958418,0.7332037225769715,217.248,204.14399999999998,217.09715407609,82,0,0.41208181060194404,-0.4031923583474683,0.41208181060194404,0.4031923583474683,1.3125,2.0625,2.8125,16.550365559825607,10.176580531313457,2.1312580985639142,-2.042212778080471,2.210793906325979,-2.2962990350090045,5.837551506001421,-0.6445932634433253,2.2906490014171084,2.5636758008069656,532.2798404425504,11.543605595440512,9.22781179156544,9.22781179156544,7.7195453528128395,4.990750455810666,4.990750455810666,3.4525954306342777,3.4525954306342777,2.375154493661262,2.375154493661262,1.6348362964796348,1.6348362964796348,-2.0999999999999996,5158.541551191328,10.418895545245709,4.182067718229895,1.81631659408281,93.46244297512251,10.05365155780638,7.04767198267719,6.196843571613076,5.749511833283905,5.516700717616262,6.093240070938415,0.0,4.794537184071822,4.567099647791355,0.0,6.06636706846161,18.19910120538483,13.1140390511388,5.386224214464796,14.098499785663225,16.99616500301947,0.0,5.316788604006331,7.04767198267719,0.0,7.04767198267719,36.52867891392113,0.0,5.749511833283905,14.620751205597735,4.794537184071822,5.749511833283905,0.0,13.140912053615605,7.04767198267719,0.0,0.0,36.52867891392113,0.0,10.902924932081056,0.0,42.21,6.093240070938415,4.794537184071822,0.0,0.0,5.749511833283905,10.902924932081056,7.04767198267719,6.06636706846161,42.077083475928056,5.316788604006331,4.736862953800049,7.110972222222223,0.0,11.193603080120937,3.460900179516251,0.8968518518518521,0.5555092592592594,9.543921721466365,1.4540079365079375,0.0,3.4509004157218444,0.16666666666666666,16,1,4,0,0,0,1,1,2,2,1,4,1,0,0,0,2,1.3825,60.20770000000003,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CNC(=O)OC1=CC=CC2=C1[N+](=CC=C2)C -36,11.337753448601664,11.337753448601664,0.0,-0.41298752834467023,0.5102173772749141,362.2109999999999,343.05899999999997,362.049125848,100,0,0.4120609259522448,-1.0,1.0,0.4120609259522448,1.3888888888888888,2.111111111111111,2.7777777777777777,126.90400015151484,9.994844159129299,2.3114950704953996,-2.351355802502197,2.3845756398857927,-2.996003807481804,5.737422525083037,-8.756970291275251e-06,2.2791218654139236,1.619999252925359e-06,446.6174264591266,12.466255326250886,10.995045800565432,13.152544091741754,8.042841985014105,5.894204516912095,5.894204516912095,4.915555744316788,4.915555744316788,3.2579172205277684,3.2579172205277684,2.4664274030372977,2.4664274030372977,-0.8199999999999998,6686.943553124452,15.238207217694994,5.880450639431045,2.9474887335493594,124.91869385333521,34.03029168306844,0.0,11.436898107967467,0.0,0.0,6.093240070938415,4.483030857694624,4.794537184071822,0.0,0.0,12.13273413692322,12.487188691387619,19.031945097300195,20.640100371266954,33.50804026313393,11.780626345621977,0.0,9.799819461700956,0.0,12.841643245852019,27.687772353944144,23.762552697081826,0.0,5.749511833283905,38.51332254076306,10.481923458755384,5.749511833283905,0.0,33.78101242488256,6.4208216229260096,0.0,11.984273114623004,18.19910120538483,0.0,0.0,0.0,38.33,6.093240070938415,4.794537184071822,0.0,23.97664012526206,5.749511833283905,23.135995161216773,11.984273114623004,7.04767198267719,12.13273413692322,25.47849963782232,4.736862953800049,6.098268140589569,0.0,11.337753448601664,2.479507275132275,2.407410241874528,0.6727314814814814,5.923634731670445,1.814576877047116,1.0705529572940287,5.86223151297556,0.46153846153846156,18,1,4,0,1,1,1,0,1,2,1,5,1,0,0,0,2,-1.0780999999999983,68.35570000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CNC(=O)OC1=CC=CC2=C1[N+](CCC2)(C)C.[I-] -37,11.172207262534643,11.172207262534643,0.0,-0.42493929516250906,0.5102173772749141,362.21099999999996,343.05899999999997,362.049125848,100,0,0.4118420863348961,-1.0,1.0,0.4118420863348961,1.3888888888888888,2.111111111111111,2.7777777777777777,126.90400015151486,10.000078374453377,2.2721765076565767,-2.3445387814904044,2.3319846956998886,-2.9960037841859393,5.704415264262025,-8.64780240267337e-06,2.2930259402863964,1.6199992139253985e-06,446.6174264591266,12.466255326250886,10.995045800565434,13.152544091741756,8.026005232608497,5.888221452768387,5.888221452768387,4.942194992131368,4.942194992131368,3.2868315381819695,3.2868315381819695,2.3253670251651446,2.3253670251651446,-0.8199999999999998,6693.342719695991,15.238207217694994,5.880450639431045,3.1395833088182954,124.91869385333524,34.03029168306844,11.436898107967467,0.0,0.0,0.0,6.093240070938415,4.483030857694624,4.794537184071822,0.0,0.0,0.0,18.55355575984923,25.098312165761804,20.640100371266954,33.50804026313393,11.780626345621977,0.0,9.799819461700956,0.0,12.841643245852019,27.687772353944144,23.762552697081826,0.0,5.749511833283905,38.51332254076306,10.481923458755384,5.749511833283905,0.0,33.78101242488256,6.4208216229260096,0.0,11.984273114623004,18.19910120538483,0.0,0.0,0.0,38.33,6.093240070938415,4.794537184071822,0.0,23.97664012526206,5.749511833283905,17.448608886533208,17.67165938930657,7.04767198267719,12.13273413692322,25.47849963782232,4.736862953800049,6.010397061602419,0.0,11.172207262534643,2.447978237591333,2.6001478647014364,0.6075925925925929,5.898703703703704,1.8874788202317967,1.121455892542202,5.92070523116654,0.46153846153846156,18,1,4,0,1,1,1,0,1,2,1,5,1,0,0,0,2,-1.0780999999999983,68.35570000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CNC(=O)OC1=CC2=C(CCC[N+]2(C)C)C=C1.[I-] -38,11.172207262534643,11.172207262534643,0.42493929516250906,-0.42493929516250906,0.7551682422304214,235.30699999999996,216.15499999999997,235.14410426809,92,0,0.4118420863348961,-0.4101224061812621,0.4118420863348961,0.4101224061812621,1.411764705882353,2.176470588235294,2.8823529411764706,16.549850492622934,10.000078375129956,2.272172764563911,-2.344538734813577,2.331982397035085,-2.440516372926801,5.704414005079823,0.20252717268748852,2.2930259402863964,2.315301117450039,441.0456447344207,12.466255326250886,10.617081327556207,10.617081327556207,8.026005232608497,5.888221452768387,5.888221452768387,4.942194992131368,4.942194992131368,3.2868315381819695,3.2868315381819695,2.3253670251651446,2.3253670251651446,-1.5499999999999998,6693.342719695991,11.921540359013681,4.372750406697864,2.415638574097891,101.77490143670138,10.05365155780638,11.436898107967467,0.0,0.0,0.0,6.093240070938415,4.483030857694624,4.794537184071822,0.0,0.0,0.0,18.55355575984923,25.098312165761804,20.640100371266954,9.53140013787187,11.780626345621977,0.0,9.799819461700956,0.0,12.841643245852019,27.687772353944144,23.762552697081826,0.0,5.749511833283905,14.536682415501003,10.481923458755384,5.749511833283905,0.0,33.78101242488256,6.4208216229260096,0.0,11.984273114623004,18.19910120538483,0.0,0.0,0.0,38.33,6.093240070938415,4.794537184071822,0.0,0.0,5.749511833283905,17.448608886533208,17.67165938930657,7.04767198267719,12.13273413692322,25.47849963782232,4.736862953800049,6.010397061602419,0.0,11.172207262534643,2.447978237591333,2.6001478647014364,0.6075925925925929,5.898703703703704,1.8874788202317967,1.121455892542202,5.92070523116654,0.46153846153846156,17,1,4,0,1,1,1,0,1,2,1,4,1,0,0,0,2,1.9179,68.35570000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CNC(=O)OC1=CC2=C(CCC[N+]2(C)C)C=C1 -39,12.897599757495591,12.897599757495591,0.1562874254640123,-0.1562874254640123,0.6498712248928158,324.38400000000007,304.22400000000005,324.15862588,124,0,0.26923416952672136,-0.4769812842817291,0.4769812842817291,0.26923416952672136,1.2083333333333333,2.0,2.75,16.484981490252025,10.092756088030221,2.156275583023745,-2.1307171162680563,2.246690932479875,-2.201306491713908,5.686557565719709,0.27396478948744657,2.593966408077001,2.0331824531638234,875.0711978800791,16.94094682093905,13.84547346000421,13.84547346000421,11.66470379794645,7.859294312767935,7.859294312767935,5.772939178625471,5.772939178625471,3.6521654982108807,3.6521654982108807,2.4855994597876956,2.4855994597876956,-2.7299999999999995,344530.61832078727,16.13920807271896,7.228018362459065,3.4354609703428336,139.91605281433564,9.636772684650527,5.563451491696996,5.647177220767728,5.879988336435371,5.559266895052007,0.0,14.179210311280823,0.0,4.9839785209472085,0.0,30.33183534230805,26.079617079977382,18.93844354913873,12.803725536125995,4.736862953800049,5.647177220767728,0.0,19.268561379006687,0.0,6.4208216229260096,27.246982335779872,59.276170136271105,0.0,17.00689131982936,10.296129848852056,0.0,5.879988336435371,0.0,46.51554371478657,0.0,0.0,6.4208216229260096,53.7169032412191,0.0,16.77408020416172,0.0,59.730000000000004,0.0,4.794537184071822,0.0,5.559266895052007,23.69749901341301,18.52902952053558,4.400694606261793,18.59053071483923,44.42717930766243,14.867866772744893,4.736862953800049,7.340120701058201,0.0,23.5153548263505,0.0,1.5916436759889152,0.35921863189720327,9.478671501007812,5.604732379062736,1.412379298941799,4.031212319026172,0.2777777777777778,24,0,6,0,0,0,1,2,3,6,0,6,6,0,0,0,3,2.0869999999999997,93.35900000000002,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CN(C)CCCOC1=C(C(=O)N2C=CN=CC2=N1)C3=CC=CC=C3 -40,5.381172839506172,5.381172839506172,0.0,0.0,0.5865586227486337,154.00000000000003,148.96,152.98605252,46,0,0.14691285176066923,-0.39494393543977624,0.39494393543977624,0.14691285176066923,1.75,2.375,2.5,35.495721619387254,10.61866312896485,1.905983930571846,-1.7640138720507703,2.103033049275782,-1.7805593963946875,6.312476061492896,1.0912360465482507,1.9053999311004344,4.899999605666699e-07,144.8170740192619,5.276020881938894,3.8881268973522998,5.460552424298481,3.304530452640311,1.7481381931913795,2.126102666200607,1.1393263263882438,1.5172907993974711,0.6197906911496871,0.9225240068585312,0.279711970582794,0.3773019778776473,-0.41,49.54039820861129,7.589999999999999,2.790761369380699,1.2805600963812451,57.62491526630631,5.733667477162185,5.153109816892792,0.0,0.0,0.0,0.0,5.098681808301038,0.0,5.098681808301038,12.407033161179976,11.600939890232516,0.0,0.0,11.884229846296638,0.0,29.695359326096053,0.0,10.197363616602075,0.0,0.0,5.733667477162185,11.349953388505869,0.0,0.0,5.733667477162185,5.687386274683562,0.0,24.007973051412492,10.197363616602075,0.0,0.0,0.0,6.196843571613076,5.153109816892792,0.0,0.0,54.7,0.0,0.0,0.0,12.407033161179976,10.840496091576355,0.0,6.196843571613076,0.0,0.0,10.197363616602075,17.3346073673947,0.0,5.381172839506172,0.0,6.4008487654321,5.7017746913580245,0.0,0.0,1.4606481481481481,0.0,0.0,0.0,8,3,3,0,0,0,0,1,1,2,2,5,0,0,0,0,1,1.0671,35.2581,0,0,0,1,0,2,1,0,0,0,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=NNC(=C1N)Cl.Cl -41,9.555555555555555,9.555555555555555,0.20138888888888884,-3.6620370370370368,0.3395401142850111,232.26100000000002,220.16499999999996,232.051777864,84,0,0.2640727954615428,-0.41080376040034955,0.41080376040034955,0.2640727954615428,1.5333333333333334,2.1333333333333333,2.466666666666667,32.239738518445286,10.374686128355437,1.9296881601699691,-1.840822757262322,1.8611057664982535,-1.97342286454001,7.852501134753464,0.3214487517497123,2.1978517866366976,2.8777777206651254e-07,388.3625132309768,11.73420451868201,8.1074573805261,8.923953961453826,6.992511824357958,4.029044281383677,5.6382095889100805,2.3697619647331893,4.110940804948935,1.24257725278036,1.9721806633185528,0.5114869559996504,0.5114869559996504,-1.4700000000000002,1503.3306220595011,13.53,6.906639277820092,8.849233838786914,88.02393934473726,5.20725302477729,0.0,0.0,0.0,10.118126859033554,0.0,9.536728394637572,0.0,8.417796984328938,0.0,11.22207979521215,19.056471336613843,6.196843571613076,17.661382181130566,18.17779988279659,16.33272743856887,0.0,4.9839785209472085,5.15571272675054,6.923737199690624,5.752853606746789,30.08987277184637,0.0,0.0,0.0,0.0,0.0,0.0,35.1292325900259,10.118126859033554,0.0,12.617665194539086,29.551657503748448,0.0,0.0,0.0,99.85000000000001,10.118126859033554,8.417796984328938,0.0,5.752853606746789,5.693927994848461,0.0,13.13833777922594,18.329577708536295,6.06636706846161,10.139691247697748,9.760002898467654,26.90972222222222,0.0,3.859166666666667,10.86755857898715,0.6527777777777781,-0.20138888888888884,5.373459939531369,2.9137037037037037,1.3703703703703705,-3.6620370370370368,0.25,15,2,6,0,0,0,0,1,1,5,2,7,2,0,0,0,1,0.7838,55.70710000000002,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CCS(=O)(=O)O.C1=CC=NC(=C1)C=NO -42,11.75304232804233,11.75304232804233,0.0,-0.1609259259259257,0.8340166966711555,286.162,273.058,285.043567396,96,0,0.2551619121177407,-0.3987282194960973,0.3987282194960973,0.2551619121177407,1.0,1.5555555555555556,2.111111111111111,35.45400152741617,10.166460014361562,2.0415905391829052,-2.0406567708249534,2.0908881040781866,-2.11172277761266,6.038530424497617,0.10221254096773785,2.308854015216125,1.444999662550081e-06,488.4355265079062,11.38046888862398,9.368110889598182,11.001104051453634,7.7540201954234895,4.824581200223278,4.824581200223278,3.3120213432548486,3.3120213432548486,2.111061451684815,2.111061451684815,1.2730049073165048,1.2730049073165048,-1.7799999999999998,5689.016293492532,16.219999999999995,7.527513493999241,4.236568463731511,117.43054890666747,11.050456081168516,0.0,0.0,0.0,5.907179729351506,0.0,9.77851570501903,0.0,0.0,24.814066322359952,0.0,36.39820241076966,29.331911184290274,0.0,4.794537184071822,42.09601860107858,0.0,4.9839785209472085,0.0,0.0,11.050456081168516,54.3553410456928,0.0,0.0,11.050456081168516,11.374772549367124,0.0,24.814066322359952,10.891158250298714,0.0,0.0,10.357988675768818,48.79188955399581,0.0,0.0,0.0,68.01,0.0,4.794537184071822,0.0,30.72124605171146,11.250837766380558,5.687386274683562,0.0,48.79188955399581,0.0,10.30076712495354,5.733667477162185,0.0,0.0,15.622223380475546,2.7579062736205593,7.473028782117887,-0.1609259259259257,10.22722222222222,3.2472119341563785,0.0,0.0,0.0,18,3,4,0,0,0,1,1,2,3,2,6,2,0,0,0,2,2.7597000000000005,77.5406,0,0,0,1,0,1,0,0,0,0,1,1,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1C(=O)NC2=CC=NC=C2)N.Cl.Cl -43,5.799126249265138,5.799126249265138,0.6914279940371213,0.6914279940371213,0.8438255254638105,227.311,210.17499999999998,227.14224754399999,88,0,0.0735759924719197,-0.3958025390593306,0.3958025390593306,0.0735759924719197,1.2941176470588236,2.176470588235294,2.9411764705882355,14.895649758584462,10.09710186970886,1.9738839297908797,-2.0831425841493254,2.1466608504754476,-2.065855381730178,5.636006796261357,1.0159003119132255,2.3171980951748488,1.8997050303833938,494.3309250224911,12.08757566981053,9.980229311390062,9.980229311390062,8.25402019542349,5.7442305028445615,5.7442305028445615,4.128755023040587,4.128755023040587,2.6635035551632082,2.6635035551632082,1.7768152535979704,1.7768152535979704,-2.03,8895.723487376245,11.455255502156714,5.344160556818801,3.21031480948945,101.69272453031807,11.050456081168516,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,29.828919765543436,24.974377382775238,12.741599977525652,17.571616120980202,0.0,11.374772549367124,0.0,4.9839785209472085,0.0,13.344558822616634,17.595212487081092,53.852425468928196,0.0,0.0,11.050456081168516,11.374772549367124,0.0,0.0,11.528734926859784,6.4208216229260096,6.923737199690624,11.126902983393991,42.725522485534206,0.0,0.0,0.0,50.94,0.0,0.0,0.0,0.0,5.687386274683562,18.652964303522147,11.126902983393991,12.393687143226153,6.06636706846161,41.4899725984906,5.733667477162185,0.0,0.0,3.9577584544684115,3.315871126228269,10.077318699084572,0.0,10.44146379577747,4.3926588351389935,2.9815957559689523,0.0,0.21428571428571427,17,3,3,0,0,0,1,1,2,3,2,3,4,0,0,0,2,2.6268199999999995,72.02210000000002,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC1=CC(=CC=C1)CCNC2=C(C=NC=C2)N -44,4.4627286470143614,4.4627286470143614,0.0,0.0,0.7620774094031891,376.75100000000003,357.59900000000005,375.01715838800004,110,0,0.1283052565962524,-0.3509370739140312,0.3509370739140312,0.1283052565962524,1.2,2.0,2.55,79.91873218526965,10.266961124420645,2.1091322444592717,-2.2482297731406646,2.255221677118115,-2.3139269135392495,9.108677399564975,0.41185254099990404,2.8059969574598687,1.9999987025008697e-06,504.129940008794,13.664925939000156,11.621523799134227,14.840513500104384,9.164703797946448,6.191568609545842,7.86421969035809,4.632311383083644,6.866326364090542,2.8448111349553873,4.656124133269416,1.7737007219308938,2.9907407830390236,-0.6200000000000001,27206.946499530888,17.4315995872033,8.619097941393266,5.052450041410945,138.71352734749954,9.799819461700956,5.817862777835028,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,23.74381903911471,6.06636706846161,59.167903330851466,25.8311127893508,3.7864152178367183,0.0,45.491625714899094,0.0,9.883888251797686,0.0,6.544756405912575,32.08476650803001,45.19224132545915,0.0,0.0,4.899909730850478,5.817862777835028,0.0,39.67376293706406,37.06874502897722,6.544756405912575,0.0,5.563451491696996,39.628789833762156,0.0,0.0,0.0,19.37,0.0,0.0,0.0,12.407033161179976,0.0,25.452131995572753,9.349866709533714,11.336785877934737,18.3295777085363,62.321882753341036,0.0,1.2067446145124718,5.333537218127992,8.968101969954649,2.113059807256236,1.31426776266062,1.0300462962962964,8.220310754703116,1.8478733229402873,2.8606816893424036,4.188709897539263,0.35714285714285715,20,0,3,0,0,0,0,2,2,4,0,6,6,0,0,0,2,3.895600000000003,93.10800000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,CN(C)CCN(CC1=C(SC=C1)Br)C2=CC=CC=N2.Cl -45,4.4627286470143614,4.4627286470143614,0.8838657407407406,0.8838657407407406,0.802680394161586,340.2900000000001,322.1460000000001,339.040480676,102,0,0.1283052565962524,-0.3509370739140312,0.3509370739140312,0.1283052565962524,1.2105263157894737,2.0526315789473686,2.6315789473684212,79.91873216208566,10.266961126985658,2.109125834209987,-2.248229767549055,2.25521394810221,-2.313926906999413,9.108676899174615,0.4118525440535268,2.8059969574598687,2.1243825023868514,498.40200086647485,13.664925939000156,11.213275508670364,13.615768628712795,9.164703797946448,6.191568609545842,7.86421969035809,4.632311383083644,6.866326364090542,2.8448111349553873,4.656124133269416,1.7737007219308938,2.9907407830390236,-0.9100000000000001,27206.946499530888,14.498091472638912,7.028341063443028,4.298096547844006,126.56043409495014,9.799819461700956,5.817862777835028,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,11.336785877934737,6.06636706846161,59.167903330851466,25.8311127893508,3.7864152178367183,0.0,33.08459255371912,0.0,9.883888251797686,0.0,6.544756405912575,32.08476650803001,45.19224132545915,0.0,0.0,4.899909730850478,5.817862777835028,0.0,27.266729775884087,37.06874502897722,6.544756405912575,0.0,5.563451491696996,39.628789833762156,0.0,0.0,0.0,19.37,0.0,0.0,0.0,0.0,0.0,25.452131995572753,9.349866709533714,11.336785877934737,18.3295777085363,62.321882753341036,0.0,1.2067446145124718,5.333537218127992,8.968101969954649,2.113059807256236,1.31426776266062,1.0300462962962964,8.220310754703116,1.8478733229402873,2.8606816893424036,4.188709897539263,0.35714285714285715,19,0,3,0,0,0,0,2,2,4,0,5,6,0,0,0,2,3.4738000000000016,85.86000000000004,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,CN(C)CCN(CC1=C(SC=C1)Br)C2=CC=CC=N2 -46,6.195068709582598,6.195068709582598,0.0,0.0,0.8023368676190394,332.3,313.148,331.06767396800007,110,0,0.12830546511473462,-0.35092321913133223,0.35092321913133223,0.12830546511473462,1.2,2.0,2.55,35.49604311061379,10.265414543208207,2.110959322142717,-2.247741013675298,2.2497619685144743,-2.313787284336769,7.140784257416201,0.41189434274652914,2.8059969574598687,1.9999987025008697e-06,502.129940008794,13.664925939000156,11.621523799134227,14.010445907008135,9.164703797946448,6.191568609545842,7.4491858938099655,4.632311383083644,6.150498952039983,2.8448111349553873,4.096104378248325,1.7737007219308938,2.6865090405368868,-0.81,27206.946499530888,17.242110474205315,8.470871962997851,4.943600279822141,135.14924596873985,9.799819461700956,5.817862777835028,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,23.74381903911471,17.667306958694127,37.67450794120512,31.394564281047796,4.336329015745631,0.0,41.16262170718226,0.0,9.883888251797686,0.0,6.544756405912575,32.08476650803001,45.74215512336805,0.0,0.0,4.899909730850478,5.817862777835028,0.0,35.34475892934723,37.06874502897722,6.544756405912575,0.0,5.563451491696996,35.84237461592543,4.336329015745631,0.0,0.0,19.37,0.0,0.0,0.0,12.407033161179976,0.0,35.35191250301538,0.0,11.336785877934737,29.77600754746382,34.94550901646416,11.600939890232516,0.8664668367346942,7.768977675946921,8.864612386621316,2.0279903628117912,1.1630331947593855,0.9922376543209879,8.069392330491867,1.8266059618291761,2.710025825144873,4.155102215783432,0.35714285714285715,20,0,3,0,0,0,0,2,2,4,0,6,6,0,0,0,2,3.7865000000000033,90.41800000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,CN(C)CCN(CC1=C(SC=C1)Cl)C2=CC=CC=N2.Cl -47,6.195068709582598,6.195068709582598,0.7987962962962963,0.7987962962962963,0.8144411549958077,295.839,277.695,295.09099625600004,102,0,0.12830546511473462,-0.35092321913133223,0.35092321913133223,0.12830546511473462,1.2105263157894737,2.0526315789473686,2.6315789473684212,35.496017232097714,10.265414545712224,2.1109529192545144,-2.2477410079856304,2.2497540953323965,-2.3137872776487733,7.14078171508802,0.4118943458822586,2.8059969574598687,2.1243825023868514,498.40200086647485,13.664925939000156,11.213275508670364,12.785701035616546,9.164703797946448,6.191568609545842,7.4491858938099655,4.632311383083644,6.150498952039983,2.8448111349553873,4.096104378248325,1.7737007219308938,2.6865090405368868,-1.1,27206.946499530888,14.312082528484643,6.89100014515895,4.196786389413988,122.99615271619045,9.799819461700956,5.817862777835028,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,11.336785877934737,17.667306958694127,37.67450794120512,31.394564281047796,4.336329015745631,0.0,28.755588546002283,0.0,9.883888251797686,0.0,6.544756405912575,32.08476650803001,45.74215512336805,0.0,0.0,4.899909730850478,5.817862777835028,0.0,22.937725768167255,37.06874502897722,6.544756405912575,0.0,5.563451491696996,35.84237461592543,4.336329015745631,0.0,0.0,19.37,0.0,0.0,0.0,0.0,0.0,35.35191250301538,0.0,11.336785877934737,29.77600754746382,34.94550901646416,11.600939890232516,0.8664668367346942,7.768977675946921,8.864612386621316,2.0279903628117912,1.1630331947593855,0.9922376543209879,8.069392330491867,1.8266059618291761,2.710025825144873,4.155102215783432,0.35714285714285715,19,0,3,0,0,0,0,2,2,4,0,5,6,0,0,0,2,3.364700000000002,83.17000000000004,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,CN(C)CCN(CC1=C(SC=C1)Cl)C2=CC=CC=N2 -48,2.225138888888889,2.225138888888889,0.0,0.0,0.25472795850528307,434.10299999999995,413.943,433.97159464,88,0,0.16828722055033368,-1.0,1.0,0.16828722055033368,1.0666666666666667,1.5333333333333334,1.9333333333333333,126.90500023064409,10.165142540356793,2.0656245464835914,-2.2302931778730923,1.9972948962445682,-2.997,5.065394518317169,-0.8696553181455913,2.019685169397983,0.0,264.9115648911925,9.897341225498538,9.873970776149969,14.188967358502614,5.972145112102215,4.719050253960559,4.719050253960559,4.635790547758511,4.635790547758511,2.118797465509862,2.118797465509862,1.1630353102244726,1.1630353102244726,0.5699999999999998,630.1417728521708,17.94932085004798,7.7802838116498165,8.384652929052475,127.30806526348485,52.43631110821874,7.04767198267719,12.393687143226153,0.0,0.0,0.0,0.0,4.567099647791355,0.0,0.0,0.0,5.563451491696996,18.553555759849232,27.687772353944144,57.00341075601009,0.0,0.0,0.0,7.04767198267719,6.4208216229260096,27.687772353944144,30.089872771846366,0.0,0.0,52.52037989831547,0.0,0.0,0.0,32.17080321163877,13.4684936056032,0.0,5.563451491696996,24.52642128014937,0.0,0.0,0.0,3.88,0.0,0.0,0.0,47.95328025052412,0.0,10.903852480620634,12.10820789760957,0.0,7.04767198267719,50.23653687597229,0.0,3.0937152777777777,0.0,0.0,0.0,1.4223611111111112,0.0,4.380277777777778,5.361435185185186,1.1882218442932728,8.720655470521542,0.5454545454545454,15,0,2,0,0,0,0,1,1,0,0,4,3,0,0,0,1,-5.232199999999995,54.221400000000045,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,C[N+]1=CC=C(C=C1)CC[N+](C)(C)C.[I-].[I-] -49,2.225138888888889,2.225138888888889,1.0287889739229024,1.0287889739229024,0.4774764098589525,180.295,160.13499999999996,180.16155148017998,72,0,0.16828722055033368,-0.3306389629213771,0.3306389629213771,0.16828722055033368,1.1538461538461537,1.6923076923076923,2.1538461538461537,15.271967024450193,10.165142540951429,2.065617782411011,-2.230292880550088,1.99729068361392,-2.360685013808281,5.065391768534332,-0.8696553143799393,2.019685169397983,2.5092923224478265,256.4139222928989,9.897341225498538,9.118041830131515,9.118041830131515,5.972145112102215,4.719050253960559,4.719050253960559,4.635790547758511,4.635790547758511,2.118797465509862,2.118797465509862,1.1630353102244726,1.1630353102244726,-0.8900000000000001,630.1417728521708,10.192576383154416,3.8789693771624525,4.038516710240062,81.02048043021713,4.483030857694624,7.04767198267719,12.393687143226153,0.0,0.0,0.0,0.0,4.567099647791355,0.0,0.0,0.0,5.563451491696996,18.553555759849232,27.687772353944144,9.050130505485978,0.0,0.0,0.0,7.04767198267719,6.4208216229260096,27.687772353944144,30.089872771846366,0.0,0.0,4.567099647791355,0.0,0.0,0.0,32.17080321163877,13.4684936056032,0.0,5.563451491696996,24.52642128014937,0.0,0.0,0.0,3.88,0.0,0.0,0.0,0.0,0.0,10.903852480620634,12.10820789760957,0.0,7.04767198267719,50.23653687597229,0.0,3.0937152777777777,0.0,0.0,0.0,1.4223611111111112,0.0,4.380277777777778,5.361435185185186,1.1882218442932728,8.720655470521542,0.5454545454545454,13,0,2,0,0,0,0,1,1,0,0,2,3,0,0,0,1,0.7597999999999998,54.221400000000045,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,C[N+]1=CC=C(C=C1)CC[N+](C)(C)C -50,8.881944444444445,8.881944444444445,0.8421107331821618,-4.638888888888889,0.6209392420120871,383.38500000000005,357.177,383.1610075619999,144,0,0.46647404666265296,-0.496768200012507,0.496768200012507,0.46647404666265296,1.0384615384615385,1.6538461538461537,2.1153846153846154,31.204230208899602,10.168963676441862,2.0867582513346252,-2.251479548075886,2.25416216260669,-2.314127998058549,7.447153203035483,0.275125292075599,2.5807413614472408,5.967618138091736e-07,668.2928567988698,19.579139501373252,15.187114246504086,16.081541437504,12.185871848001627,7.907065326062406,9.472213697732514,5.774119376725578,6.8006736398821594,3.3228949525527596,3.3228949525527596,2.0874524402550456,2.0874524402550456,-1.96,328889.67910283635,22.08159733777038,10.902363057414187,10.126506270591985,153.46915364739314,29.216917223758433,11.567374611118932,0.0,0.0,0.0,7.822697123132171,0.0,9.549026805878537,0.0,0.0,18.19910120538483,43.92426373089781,25.8311127893508,7.109797541277533,23.982146046988806,13.6405599009672,0.0,9.883888251797686,0.0,6.544756405912575,39.194564049307544,54.22486454254134,0.0,5.749511833283905,9.636772684650527,5.817862777835028,5.749511833283905,7.822697123132171,58.85877737851217,11.109804690843905,0.0,5.563451491696996,48.661413050844345,0.0,0.0,0.0,106.36000000000001,7.822697123132171,0.0,0.0,0.0,0.0,31.201643828856657,5.563451491696996,7.109797541277533,30.462311845459517,47.078243153387376,23.982146046988806,14.087080876925302,0.0,30.510073906105653,0.0,1.250193688586546,1.8949960107499793,14.22602550491169,1.8393004115226337,2.775415800579491,1.222469356174262,0.35294117647058826,26,3,8,0,0,0,1,1,2,5,3,9,7,0,0,0,2,1.7298000000000004,101.09790000000005,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.OP(=O)(O)O -51,9.6223011148904,9.6223011148904,0.0,-0.2574178004535146,0.38304515942484585,300.21099999999996,285.091,299.02620308,98,0,0.15058952206298995,-0.5056589835778804,0.5056589835778804,0.15058952206298995,1.5294117647058822,2.1176470588235294,2.588235294117647,35.45400201650654,10.093668173461094,2.0957367246015046,-2.082663949563899,2.2353063262397552,-2.0386232050830726,7.9633859125893665,0.2732205645888759,2.1937357173416676,0.0,398.0725104504072,11.422285251880869,9.121478659179864,11.648899012035232,7.057749310264367,4.319538663156927,4.766752258656885,3.028548221313776,3.4867471110609367,1.9997196258875218,2.1411409821248313,1.1631082970981979,1.2338189752168522,-0.69,1954.6185241514258,18.669172774557182,8.407945939683449,4.9916802093507355,117.39575341379533,15.946722266843597,5.749511833283905,5.167651769578048,0.0,0.0,0.0,9.976383253582878,0.0,0.0,37.44285547037294,0.0,6.923737199690624,17.323746555007066,18.845566365273953,10.213054789681411,42.61050723995099,0.0,4.9839785209472085,10.726072209797854,20.07537557011612,0.0,23.017674549855528,0.0,5.749511833283905,5.733667477162185,0.0,5.749511833283905,37.44285547037294,20.36468508020667,13.151638370425493,6.923737199690624,16.82083097824245,11.189248304248746,0.0,0.0,0.0,91.73,0.0,5.106527394840706,0.0,48.8828682956474,16.82083097824245,0.0,0.0,13.1205807713037,0.0,22.60517240159587,10.84019487200289,0.0,3.8204220556535375,7.839708679768203,18.876458333333332,6.813939594356262,0.002718253968254425,0.0,1.5563734567901235,1.6459351816858432,0.0,0.3333333333333333,17,4,5,0,0,0,0,1,1,4,4,8,3,0,0,0,1,1.1760199999999998,75.37,0,1,1,0,0,1,0,1,0,0,0,0,0,0,1,2,0,1,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC1=NC=C(C(=C1O)CO)CN=C(N)S.Cl.Cl -52,9.6223011148904,9.6223011148904,0.002718253968254425,-0.2574178004535146,0.3400930025955047,227.289,214.18499999999997,227.072847656,82,0,0.15058952206298995,-0.5056589835778804,0.5056589835778804,0.15058952206298995,1.6666666666666667,2.3333333333333335,2.8666666666666667,32.11695292188192,10.09366817346472,2.095726633169664,-2.0826639495346244,2.235292751638822,-2.0386231528625527,7.963384036226982,0.2732207002624232,2.1937357173416676,3.077195021667833,389.1890010832792,11.422285251880869,8.304982078252138,9.199409269252053,7.057749310264367,4.319538663156927,4.766752258656885,3.028548221313776,3.4867471110609367,1.9997196258875218,2.1411409821248313,1.1631082970981979,1.2338189752168522,-1.27,1954.6185241514258,11.802833211944648,4.992854074066262,2.836801684457786,93.08956690869648,15.946722266843597,5.749511833283905,5.167651769578048,0.0,0.0,0.0,9.976383253582878,0.0,0.0,12.628789148012991,0.0,6.923737199690624,17.323746555007066,18.845566365273953,10.213054789681411,17.79644091759104,0.0,4.9839785209472085,10.726072209797854,20.07537557011612,0.0,23.017674549855528,0.0,5.749511833283905,5.733667477162185,0.0,5.749511833283905,12.628789148012991,20.36468508020667,13.151638370425493,6.923737199690624,16.82083097824245,11.189248304248746,0.0,0.0,0.0,91.73,0.0,5.106527394840706,0.0,24.068801973287446,16.82083097824245,0.0,0.0,13.1205807713037,0.0,22.60517240159587,10.84019487200289,0.0,3.8204220556535375,7.839708679768203,18.876458333333332,6.813939594356262,0.002718253968254425,0.0,1.5563734567901235,1.6459351816858432,0.0,0.3333333333333333,15,4,5,0,0,0,0,1,1,4,4,6,3,0,0,0,1,0.3324200000000001,60.874000000000024,0,1,1,0,0,1,0,1,0,0,0,0,0,0,1,2,0,1,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC1=NC=C(C(=C1O)CO)CN=C(N)S -53,4.015997909200921,4.015997909200921,0.0,0.0,0.592798700188455,265.80899999999997,249.68099999999995,265.069198192,90,0,0.0270034843644533,-0.26471627385085056,0.26471627385085056,0.0270034843644533,0.9411764705882353,1.6470588235294117,2.3529411764705883,35.45300105597068,10.154455331014281,1.9422111468822152,-2.013549657943695,2.1802528646769685,-1.8737545008325818,7.98883337859014,0.9288703630420927,2.372544208052595,1.444999163600494e-06,363.5820908977295,11.054195474990921,9.581182942693962,11.214176104549415,7.949489742783179,5.517450988293593,6.503049547947081,3.6205295186715745,4.788857464521284,2.371079443431567,3.469377583567554,1.5324875856375462,2.406449910621428,-0.9899999999999998,7326.416514466414,14.072460961898816,8.152536072130149,5.244392652466218,113.07917492761199,0.0,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,24.16891811057109,18.19910120538483,48.42341661814224,17.289170618743928,0.0,0.0,24.16891811057109,0.0,4.9839785209472085,0.0,17.737126721369794,5.752853606746789,60.42170811415442,0.0,0.0,0.0,0.0,0.0,24.16891811057109,10.736832127693997,6.4208216229260096,0.0,11.984273114623004,59.75374009797519,0.0,0.0,0.0,12.89,0.0,0.0,0.0,12.407033161179976,0.0,6.4208216229260096,22.63261019688757,0.0,24.155572092617266,47.448548000178484,0.0,0.0,1.9240421863189718,5.374542672785368,0.0,1.378390442596792,1.1729525699168557,14.742064522561904,6.074674272486773,0.0,0.0,0.21428571428571427,17,0,1,0,0,0,1,1,2,2,0,3,5,0,0,0,2,4.2283000000000035,76.97200000000004,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,C1=CC=C(C=C1)SCCCC2=CC=NC=C2.Cl -54,4.015997909200921,4.015997909200921,1.1412237811791384,1.1412237811791384,0.571000786017049,229.34799999999998,214.22799999999995,229.09252048,82,0,0.0270034843644533,-0.26471627385085056,0.26471627385085056,0.0270034843644533,0.9375,1.6875,2.4375,32.166534870839016,10.154455331748668,1.942204916974707,-2.013549657906811,2.1802456550198963,-1.8737544918502054,7.988832354539316,0.9288703714799404,2.372544208052595,1.6982174709605096,358.0952225964737,11.054195474990921,9.172934652230099,9.989431233157825,7.949489742783179,5.517450988293593,6.503049547947081,3.6205295186715745,4.788857464521284,2.371079443431567,3.469377583567554,1.5324875856375462,2.406449910621428,-1.2799999999999998,7326.416514466414,11.212719279503268,6.334562787639712,3.703588209558114,100.92608167506258,0.0,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,11.761884949391115,18.19910120538483,48.42341661814224,17.289170618743928,0.0,0.0,11.761884949391115,0.0,4.9839785209472085,0.0,17.737126721369794,5.752853606746789,60.42170811415442,0.0,0.0,0.0,0.0,0.0,11.761884949391115,10.736832127693997,6.4208216229260096,0.0,11.984273114623004,59.75374009797519,0.0,0.0,0.0,12.89,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,22.63261019688757,0.0,24.155572092617266,47.448548000178484,0.0,0.0,1.9240421863189718,5.374542672785368,0.0,1.378390442596792,1.1729525699168557,14.742064522561904,6.074674272486773,0.0,0.0,0.21428571428571427,16,0,1,0,0,0,1,1,2,2,0,2,5,0,0,0,2,3.8065000000000024,69.72400000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,C1=CC=C(C=C1)SCCCC2=CC=NC=C2 -55,2.4954818594104307,2.4954818594104307,0.0,0.0,0.7234373806316666,274.87999999999994,243.63199999999998,274.217576672,108,0,0.03394340590752879,-0.30938842648712234,0.30938842648712234,0.03394340590752879,1.2222222222222223,1.7777777777777777,2.2222222222222223,35.45300080401208,9.798695265336129,2.3735987287498914,-2.493046194864713,2.3659370870176204,-2.54588719332061,5.853019788061897,0.06076103803433411,2.1223160250864277,2.889998377350952e-06,292.86872682834496,13.267584713501616,13.208452875399596,14.024949456327322,7.649501019800503,6.7430925889861175,6.7430925889861175,6.911306432567831,6.911306432567831,4.092700621698915,4.092700621698915,2.88462018800382,2.88462018800382,-0.04999999999999999,3022.1780197230732,17.95,6.40348435742368,4.563304488912926,119.82576703662473,4.899909730850478,0.0,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,12.407033161179976,11.64912463690315,74.64518602148468,11.07785050476669,0.0,0.0,12.407033161179976,0.0,9.799819461700956,0.0,58.03526417230721,27.687772353944144,11.64912463690315,0.0,0.0,0.0,0.0,0.0,12.407033161179976,48.56544232041179,0.0,0.0,46.95741366754052,11.64912463690315,0.0,0.0,0.0,6.48,0.0,0.0,0.0,23.48488366594667,0.0,0.0,25.807221274690605,5.573104530069267,0.0,64.7138043153289,0.0,0.0,0.0,4.765121882086167,0.0,2.1119571995464854,0.0,0.0,6.210174792139078,10.536844529478456,6.542568263416478,0.8666666666666667,18,0,2,0,1,1,0,0,0,2,0,3,4,0,0,0,1,3.569100000000003,83.65700000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CC(=CC(N1C)(C)C)CCCN(C)C)C.Cl -56,2.4954818594104307,2.4954818594104307,0.18968230347694637,0.18968230347694637,0.6942826462287229,238.41899999999995,208.17899999999997,238.24089895999998,100,0,0.03394340590752879,-0.30938842648712234,0.30938842648712234,0.03394340590752879,1.2352941176470589,1.8235294117647058,2.2941176470588234,15.224713607777474,9.79869527506729,2.373594207286353,-2.4930460877615532,2.3659297989192627,-2.545887144852499,5.205095918766333,0.060761085391845264,2.1223160250864277,2.673654472126287,287.29694510363913,13.267584713501616,12.800204584935733,12.800204584935733,7.649501019800503,6.7430925889861175,6.7430925889861175,6.911306432567831,6.911306432567831,4.092700621698915,4.092700621698915,2.88462018800382,2.88462018800382,-0.33999999999999997,3022.1780197230732,14.720024009603842,5.11147680350212,3.8193442530385235,107.6726737840753,4.899909730850478,0.0,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,11.64912463690315,74.64518602148468,11.07785050476669,0.0,0.0,0.0,0.0,9.799819461700956,0.0,58.03526417230721,27.687772353944144,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,48.56544232041179,0.0,0.0,46.95741366754052,11.64912463690315,0.0,0.0,0.0,6.48,0.0,0.0,0.0,11.07785050476669,0.0,0.0,25.807221274690605,5.573104530069267,0.0,64.7138043153289,0.0,0.0,0.0,4.765121882086167,0.0,2.1119571995464854,0.0,0.0,6.210174792139078,10.536844529478456,6.542568263416478,0.8666666666666667,17,0,2,0,1,1,0,0,0,2,0,2,4,0,0,0,1,3.147300000000002,76.40900000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CC(=CC(N1C)(C)C)CCCN(C)C)C -57,2.471388888888889,2.471388888888889,0.0,0.0,0.6066679757187695,217.784,193.59199999999998,217.15972744799998,84,0,0.03394322852498224,-0.29233775058020606,0.29233775058020606,0.03394322852498224,1.2857142857142858,1.7857142857142858,2.142857142857143,35.45300061192024,9.80498500305564,2.3705281097662665,-2.4915222287306773,2.3595853030783682,-2.545253767552586,5.853016414799055,0.06116176905290622,1.9861343873634494,1.6899995144501434e-06,228.47622838888879,10.276020881938894,10.347025717526542,11.163522298454268,5.793658972143936,5.239544413155911,5.239544413155911,5.358030507284218,5.358030507284218,3.4436063305317894,3.4436063305317894,2.328778349185751,2.328778349185751,-0.010000000000000009,492.56132806613545,13.99,4.238602013572561,2.5162516461197453,94.97110702323153,0.0,0.0,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,12.407033161179976,18.572861836593773,47.584264027291695,11.07785050476669,0.0,0.0,12.407033161179976,0.0,4.899909730850478,0.0,58.538179749071816,7.04767198267719,11.64912463690315,0.0,0.0,0.0,0.0,0.0,12.407033161179976,23.02543221829436,0.0,0.0,47.46032924430513,11.64912463690315,0.0,0.0,0.0,3.24,0.0,0.0,0.0,17.94595841356332,5.538925252383345,0.0,12.841643245852019,5.573104530069267,0.0,52.642287818814665,0.0,0.0,0.0,2.471388888888889,0.0,2.129212962962963,0.0,0.0,4.835694444444444,11.50523148148148,2.225138888888889,0.8333333333333334,14,0,1,0,1,1,0,0,0,1,0,2,1,0,0,0,1,3.637300000000003,66.16000000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1=CC(N(C(C1)(C)C)C)(C)C.Cl -58,2.471388888888889,2.471388888888889,0.21537037037037043,0.21537037037037043,0.5614134201537594,181.32299999999998,158.13899999999998,181.183049736,76,0,0.03394322852498224,-0.29233775058020606,0.29233775058020606,0.03394322852498224,1.3076923076923077,1.8461538461538463,2.230769230769231,15.224370420252626,9.804985011568983,2.370523913215444,-2.491522128737939,2.3595786164925125,-2.5452537221868017,5.200550252786179,0.06116181516154172,1.9861343873634494,3.0125785042121196,223.27897581591654,10.276020881938894,9.938777427062679,9.938777427062679,5.793658972143936,5.239544413155911,5.239544413155911,5.358030507284218,5.358030507284218,3.4436063305317894,3.4436063305317894,2.328778349185751,2.328778349185751,-0.3,492.56132806613545,10.778740157480314,3.1261709724847715,1.959894247716712,82.8180137706821,0.0,0.0,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,18.572861836593773,47.584264027291695,11.07785050476669,0.0,0.0,0.0,0.0,4.899909730850478,0.0,58.538179749071816,7.04767198267719,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,23.02543221829436,0.0,0.0,47.46032924430513,11.64912463690315,0.0,0.0,0.0,3.24,0.0,0.0,0.0,5.538925252383345,5.538925252383345,0.0,12.841643245852019,5.573104530069267,0.0,52.642287818814665,0.0,0.0,0.0,2.471388888888889,0.0,2.129212962962963,0.0,0.0,4.835694444444444,11.50523148148148,2.225138888888889,0.8333333333333334,13,0,1,0,1,1,0,0,0,1,0,1,1,0,0,0,1,3.2155000000000022,58.91200000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1=CC(N(C(C1)(C)C)C)(C)C -59,5.844263668430334,5.844263668430334,0.3920269589317209,0.3920269589317209,0.7857913936522357,247.11,243.078,245.95337248799999,72,0,0.21050882024851555,-0.18766289502280187,0.21050882024851555,0.18766289502280187,1.2142857142857142,2.0,2.5714285714285716,35.498261585102405,10.30192825647883,2.05507671639233,-2.01584510060915,2.2408081533123942,-1.9666981170401336,7.796435862120303,0.7578796607700833,2.5657206351087725,2.530632365855883,470.4633964241391,10.129392033067415,6.724047731087122,9.130332814123948,6.681540550352057,3.6104255357217285,4.8135680772401415,2.48910055545496,3.7035008089361714,1.6008032813213855,2.618717998259385,0.966260103694879,1.4540618702438428,-0.7799999999999998,2242.439835085067,9.762806332476792,3.762656887002616,1.7046266497005627,95.23353299838938,0.0,0.0,0.0,5.156436481820707,0.0,0.0,0.0,0.0,4.681802935145185,17.72747095631403,23.20187978046503,28.625871396694567,0.0,15.732652902166215,0.0,35.830668928478026,0.0,20.20725493475596,0.0,5.156436481820707,0.0,28.244367832867482,0.0,5.687386274683562,0.0,0.0,0.0,35.830668928478026,20.20725493475596,0.0,0.0,0.0,23.35553768720554,10.045266627482652,5.687386274683562,0.0,43.6,0.0,0.0,0.0,0.0,15.20170310930336,5.687386274683562,4.681802935145185,18.19910120538483,0.0,28.154241147623765,23.20187978046503,1.4497222222222221,15.685400604686318,0.0,12.163333963214917,0.7170370370370374,0.0,5.0956172839506175,0.0,0.0,0.0,0.0,14,0,4,0,0,0,1,1,2,5,1,7,1,0,0,0,2,2.2578,56.42600000000001,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,C1=CC(=C(C=C1N2C(=NN=N2)S)Cl)Cl -60,5.5889699074074075,5.5889699074074075,0.0,0.0,0.6382825245545334,431.212,406.01199999999994,429.0302886200001,122,0,0.1328503352478655,-0.49556829126091717,0.49556829126091717,0.1328503352478655,1.2727272727272727,2.090909090909091,2.8636363636363638,79.91880079086809,9.52195690721664,2.5270009246797462,-2.581563425464948,2.5602969536962137,-2.5933260659868385,9.103477904431287,0.002707857055417636,2.5009886191498336,1.439999099600582e-06,576.4507380236065,14.61251969619286,13.40082319450125,16.699891786711735,10.153832317450075,8.226860682479312,9.019858952036664,7.1543948887679125,8.008731787942432,6.382128138618585,7.001835996958226,5.362177011604261,5.914836081689773,-0.06000000000000005,93689.53466197192,16.785786144559395,6.101452056906693,2.2858102678836785,152.04684364946766,9.636772684650527,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.981450852126283,12.841643245852019,84.38320194472175,11.45683129854474,11.582517057109946,4.736862953800049,32.91139475007563,0.0,4.899909730850478,5.917906046161393,49.98176103610079,20.702225929867296,27.732356636149625,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,32.91139475007563,31.64397648986574,11.83581209232279,5.917906046161393,43.23101109802404,16.605453652755635,0.0,0.0,0.0,12.47,0.0,0.0,0.0,16.981450852126283,5.41499046939678,22.18197822442567,45.069686143468644,18.236700524671527,0.0,40.01025974840024,4.736862953800049,6.695577286470144,3.677579916225749,2.6203507653061227,0.0,3.588657407407408,1.854822373393802,5.415245653817083,8.125420288485765,1.2489941184807256,4.106685523746536,0.6666666666666666,22,0,2,2,1,3,1,0,1,2,0,4,1,1,1,2,4,4.723800000000006,99.39100000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC23CCCCC2C1CC4=CC(=C(C=C34)OC)Br.Br -61,5.5889699074074075,5.5889699074074075,0.42756944444444434,0.42756944444444434,0.7546376627210003,350.3,326.10799999999995,349.104126488,114,0,0.1328503352478655,-0.49556829126091717,0.49556829126091717,0.1328503352478655,1.2857142857142858,2.142857142857143,2.9523809523809526,79.91873114547327,9.521956907349248,2.5269953685886137,-2.5815634207649887,2.5602874921136474,-2.5933260655319255,9.10346931187433,0.002707858989104124,2.5009886191498336,1.9008807335574898,572.58190829194,14.61251969619286,12.992574904037387,14.578571443152091,10.153832317450075,8.226860682479312,9.019858952036664,7.1543948887679125,8.008731787942432,6.382128138618585,7.001835996958226,5.362177011604261,5.914836081689773,-0.54,93689.53466197192,14.077816035565789,4.988533587857237,1.9287306595761589,135.5341415370202,9.636772684650527,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,84.38320194472175,11.45683129854474,11.582517057109946,4.736862953800049,15.929943897949348,0.0,4.899909730850478,5.917906046161393,49.98176103610079,20.702225929867296,27.732356636149625,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,15.929943897949348,31.64397648986574,11.83581209232279,5.917906046161393,43.23101109802404,16.605453652755635,0.0,0.0,0.0,12.47,0.0,0.0,0.0,0.0,5.41499046939678,22.18197822442567,45.069686143468644,18.236700524671527,0.0,40.01025974840024,4.736862953800049,6.695577286470144,3.677579916225749,2.6203507653061227,0.0,3.588657407407408,1.854822373393802,5.415245653817083,8.125420288485765,1.2489941184807256,4.106685523746536,0.6666666666666666,21,0,2,2,1,3,1,0,1,2,0,3,1,1,1,2,4,4.145900000000004,89.06900000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC23CCCCC2C1CC4=CC(=C(C=C34)OC)Br -62,5.6088192074023695,5.6088192074023695,0.36594575136196705,0.36594575136196705,0.6557946844381054,421.58100000000013,386.3010000000002,421.26169397999996,166,0,0.1604874038988988,-0.4967572332492478,0.4967572332492478,0.1604874038988988,0.9354838709677419,1.8064516129032258,2.6129032258064515,16.508016594713897,9.520777624236327,2.5314820425900098,-2.588737732692505,2.5577146630978533,-2.606722133621746,5.458124496684168,-0.010650393219357346,2.826425250064564,1.3888751475299432,942.0739441882233,21.424074484064487,19.15472165108749,19.15472165108749,15.179331665154825,11.806558083522361,11.806558083522361,9.528267995105587,9.528267995105587,8.294536424887395,8.294536424887395,6.77710456336295,6.77710456336295,-2.1999999999999993,18004181.86879827,20.688756692444976,8.384453104004303,3.491575594734936,186.04560493964647,14.210588861400147,5.749511833283905,11.49902366656781,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,24.974377382775238,85.52259331564146,18.001587704457314,21.3293926238326,14.210588861400147,0.0,0.0,4.899909730850478,5.917906046161393,56.40258265902682,34.41890543565775,53.08855688586065,0.0,17.248535499851716,14.210588861400147,0.0,17.248535499851716,0.0,45.36065599565619,18.2566337152488,5.917906046161393,48.794462589721036,36.39820241076966,0.0,0.0,0.0,30.930000000000003,0.0,0.0,0.0,0.0,11.45683129854474,36.1320195748517,50.63313763516563,32.45629560722659,6.06636706846161,35.23174507315853,14.210588861400147,16.525390046204144,0.0,2.789798752834467,0.0,4.843894194906065,3.4238896137553043,13.863137876663066,8.965543462655969,2.3088529856387,5.196159734008951,0.5555555555555556,31,0,4,2,1,3,2,0,2,4,0,4,6,1,1,2,5,5.013500000000005,123.56200000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC2=C(CC3C4C2(CCCC4)CCN3CCC5=CC(=C(C=C5)OC)OC)C=C1 -63,10.491270313681028,10.491270313681028,0.05539493575207888,0.05539493575207888,0.7143879037022157,273.376,250.19199999999992,273.172878976,108,0,0.16103274390045144,-0.5042523373895079,0.5042523373895079,0.16103274390045144,1.2,2.05,2.9,16.303535853189583,9.519574744702622,2.5391921678292344,-2.5803803010494923,2.5817097706141787,-2.5932664332095765,5.553344307617811,0.0013158425319687093,2.461885769446414,1.9515014575630167,556.1661401858369,13.905412915006313,12.100789331564213,12.100789331564213,9.632664267394896,7.878702669922569,7.878702669922569,6.977912615696803,6.977912615696803,6.208899758379295,6.208899758379295,5.2927310969382555,5.2927310969382555,-1.22,56103.914799914324,12.515360112520142,4.138629168608002,1.4446557099907469,119.77657409186739,15.11296452053189,0.0,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.90801031431363,56.8234394866138,17.020282790241737,0.0,10.213054789681411,0.0,0.0,4.899909730850478,5.917906046161393,49.98176103610079,13.592428388589765,23.259637120317212,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,34.747233738269614,11.83581209232279,5.917906046161393,43.23101109802404,12.13273413692322,0.0,0.0,0.0,43.7,0.0,10.213054789681411,0.0,16.91401413596459,11.959746875309353,24.94985114346159,31.246737983401033,6.06636706846161,6.06636706846161,11.947581713527669,0.0,0.0,0.0,2.5149617346938777,20.442269384605694,2.465555555555556,0.8679903628117916,4.298876842403628,7.142332294028723,1.1068480725623582,2.2444990866717056,0.6470588235294118,20,2,3,2,1,3,1,0,1,3,2,3,0,1,1,2,4,2.7860000000000014,78.14660000000003,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC23CCCCC2C1CC4=C3C(=C(C=C4)O)O -64,10.491270313681028,10.491270313681028,0.0,0.0,0.7233153695720678,309.83699999999993,285.6449999999999,309.14955668799996,116,0,0.16103274390045144,-0.5042523373895079,0.5042523373895079,0.16103274390045144,1.1904761904761905,2.0,2.8095238095238093,35.45300096730469,9.519574744259213,2.5391976682349333,-2.580380307894995,2.5817182493458217,-2.5932664343824086,5.853046714210392,0.0013158373384668325,2.461885769446414,1.3224992626587563e-06,561.9662441664435,13.905412915006313,12.509037622028076,13.325534202955803,9.632664267394896,7.878702669922569,7.878702669922569,6.977912615696803,6.977912615696803,6.208899758379295,6.208899758379295,5.2927310969382555,5.2927310969382555,-0.9299999999999999,56103.914799914324,14.98456335435568,5.062854732101645,1.900662455962582,131.9296673444168,15.11296452053189,0.0,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,18.90801031431363,56.8234394866138,17.020282790241737,0.0,10.213054789681411,12.407033161179976,0.0,4.899909730850478,5.917906046161393,49.98176103610079,13.592428388589765,23.259637120317212,0.0,11.49902366656781,0.0,0.0,11.49902366656781,12.407033161179976,34.747233738269614,11.83581209232279,5.917906046161393,43.23101109802404,12.13273413692322,0.0,0.0,0.0,43.7,0.0,10.213054789681411,0.0,29.321047297144567,11.959746875309353,24.94985114346159,31.246737983401033,6.06636706846161,6.06636706846161,11.947581713527669,0.0,0.0,0.0,2.5149617346938777,20.442269384605694,2.465555555555556,0.8679903628117916,4.298876842403628,7.142332294028723,1.1068480725623582,2.2444990866717056,0.6470588235294118,21,2,3,2,1,3,1,0,1,3,2,4,0,1,1,2,4,3.207800000000003,85.39460000000004,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC23CCCCC2C1CC4=C3C(=C(C=C4)O)O.Cl -65,10.491270313681028,10.491270313681028,0.05539493575207888,0.05539493575207888,0.7143879037022157,273.376,250.19199999999992,273.172878976,108,0,0.16103274390045144,-0.5042523373895079,0.5042523373895079,0.16103274390045144,1.2,2.05,2.9,16.303535853189583,9.519574744702622,2.5391921678292344,-2.5803803010494923,2.5817097706141787,-2.5932664332095765,5.553344307617811,0.0013158425319687093,2.461885769446414,1.9515014575630167,556.1661401858369,13.905412915006313,12.100789331564213,12.100789331564213,9.632664267394896,7.878702669922569,7.878702669922569,6.977912615696803,6.977912615696803,6.208899758379295,6.208899758379295,5.2927310969382555,5.2927310969382555,-1.22,56103.914799914324,12.515360112520142,4.138629168608002,1.4446557099907469,119.77657409186739,15.11296452053189,0.0,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.90801031431363,56.8234394866138,17.020282790241737,0.0,10.213054789681411,0.0,0.0,4.899909730850478,5.917906046161393,49.98176103610079,13.592428388589765,23.259637120317212,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,34.747233738269614,11.83581209232279,5.917906046161393,43.23101109802404,12.13273413692322,0.0,0.0,0.0,43.7,0.0,10.213054789681411,0.0,16.91401413596459,11.959746875309353,24.94985114346159,31.246737983401033,6.06636706846161,6.06636706846161,11.947581713527669,0.0,0.0,0.0,2.5149617346938777,20.442269384605694,2.465555555555556,0.8679903628117916,4.298876842403628,7.142332294028723,1.1068480725623582,2.2444990866717056,0.6470588235294118,20,2,3,2,1,3,1,0,1,3,2,3,0,1,1,2,4,2.7860000000000014,78.14660000000003,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC23CCCCC2C1CC4=C3C(=C(C=C4)O)O -66,9.771851851851853,9.771851851851853,0.44092663454270586,-2.266203703703704,0.40184180364188266,505.6520000000002,462.3080000000003,505.3039527159998,202,0,0.33542658750566945,-0.4967572332492478,0.4967572332492478,0.33542658750566945,1.0833333333333333,1.75,2.3333333333333335,16.465976076373863,9.520677179682965,2.5320306179925645,-2.589551944494522,2.5580984490453416,-2.606041376077332,5.825244555023573,-0.16527350305511704,2.8891523968768307,3.0838458541953893e-07,883.8844245204784,26.4574546788841,21.857789595460407,21.857789595460407,17.177106785103792,13.411727651570699,13.411727651570699,10.626279382023366,10.626279382023366,8.943259120803662,8.943259120803662,6.78368124932295,6.78368124932295,-2.1599999999999997,76124751.03284205,28.411924326371178,12.38851585124219,5.867716876404383,213.82182543774567,25.162972533162872,5.749511833283905,12.207932775496605,0.0,0.0,11.938610575903699,4.899909730850478,9.589074368143644,0.0,0.0,45.5971279595469,80.28907013909522,11.45683129854474,7.109797541277533,34.752046901306514,11.938610575903699,0.0,4.899909730850478,11.835812092322787,95.29963307975669,20.199310353102682,29.32600418877882,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,75.71371384386426,21.424886460466432,11.835812092322787,76.34095036618334,18.19910120538483,0.0,0.0,0.0,127.53,24.146543351400304,9.589074368143644,0.0,0.0,5.41499046939678,23.627164754754652,70.87690741815925,11.126902983393991,7.109797541277533,36.94648533561656,25.162972533162872,5.594666303032416,0.0,22.43232355442177,32.52592592592593,3.7035432676156885,-0.7070850678935994,7.726295010288065,7.823088333567576,7.341855996033624,1.8093866770085343,0.7142857142857143,36,4,8,2,1,3,1,0,1,6,4,8,9,1,1,2,4,3.457300000000002,136.28620000000012,2,2,2,0,0,0,0,0,2,2,2,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(CC)CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC.C(C(C(=O)O)O)(C(=O)O)O -67,5.594666303032416,5.594666303032416,0.44092663454270586,0.44092663454270586,0.6602851809409186,355.5660000000001,318.27000000000004,355.28751480399995,144,0,0.11867464269831006,-0.4967572332492478,0.4967572332492478,0.11867464269831006,1.1923076923076923,2.0384615384615383,2.8076923076923075,16.46531089296235,9.520677197437886,2.5315420901649874,-2.589551902774989,2.5578818010219426,-2.6060413659166866,5.452260653345642,-0.01370754882026098,2.694478805751417,1.6266531067289904,622.6367000281051,18.148053602125596,17.097738094153602,17.097738094153602,12.713005169966038,11.129184383589596,11.129184383589596,9.060129425965172,9.060129425965172,8.138154651138866,8.138154651138866,6.513579539717296,6.513579539717296,-1.02,1224058.6097919766,18.348280518965602,7.540589853136946,2.985592701949927,159.8562466177585,4.736862953800049,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,45.5971279595469,80.28907013909522,11.45683129854474,7.109797541277533,4.736862953800049,0.0,0.0,4.899909730850478,11.835812092322787,83.09170030426009,20.199310353102682,29.32600418877882,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,31.141060913101125,11.83581209232279,11.835812092322787,76.34095036618334,18.19910120538483,0.0,0.0,0.0,12.47,0.0,0.0,0.0,0.0,5.41499046939678,23.627164754754652,70.87690741815925,11.126902983393991,7.109797541277533,36.94648533561656,4.736862953800049,5.594666303032416,0.0,2.888619850718065,0.0,3.7035432676156885,2.830137154328622,7.726295010288065,12.355495740974984,7.341855996033624,1.8093866770085343,0.75,26,0,2,2,1,3,1,0,1,2,0,2,6,1,1,2,4,5.5799000000000065,109.00100000000009,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(CC)CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC -68,9.771851851851853,9.771851851851853,0.3950614134542705,-2.266203703703704,0.4501956265120905,501.57600000000014,466.29600000000033,501.23626707999983,196,0,0.33542658750566945,-0.4967572332492478,0.4967572332492478,0.33542658750566945,1.1388888888888888,1.8888888888888888,2.5277777777777777,16.46603662425791,9.520821637595414,2.531973449736023,-2.58833124047358,2.5573265699057357,-2.6066787227875006,5.825260129640202,-0.16527350305511726,3.4079689059360656,2.609999748978951e-07,1036.0480157862648,25.871668241257197,20.506524861930426,20.506524861930426,17.2628932227307,12.521490815288216,12.521490815288216,9.984445755525742,9.984445755525742,8.189514959635122,8.189514959635122,6.446992232036506,6.446992232036506,-2.8800000000000003,138180700.0492008,26.190628359510374,11.023984159529682,5.139000998657679,209.84853833590347,29.580123470216215,11.509759252158346,12.207932775496605,0.0,0.0,11.938610575903699,4.899909730850478,9.589074368143644,0.0,0.0,18.90801031431363,73.53832020101845,24.422409327383324,13.37296053691659,39.16919783835986,11.938610575903699,0.0,4.899909730850478,5.917906046161393,68.61051543452342,20.199310353102685,53.48214874021554,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,75.71371384386426,27.84570808339244,5.917906046161393,48.99125851689848,41.01214927500045,0.0,0.0,0.0,140.67000000000002,24.146543351400304,9.589074368143644,0.0,0.0,11.45683129854474,30.393243327158327,45.06968614346864,24.49986352031058,6.06636706846161,29.165378004696915,29.580123470216215,11.149644658304037,0.0,22.311490221088434,32.52592592592593,3.57574029457462,-0.5846468587562552,11.659569652853678,6.311293754461211,2.342036722096246,1.7922789627854354,0.5555555555555556,36,4,9,2,1,3,1,1,2,7,4,9,7,1,1,2,5,2.4667000000000003,130.00920000000008,2,2,2,0,0,0,0,0,2,2,2,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC2=C(CC3C4C2(CCCC4)CCN3CCC5=CC=CO5)C=C1.C(C(C(=O)O)O)(C(=O)O)O -69,9.913962033887628,9.913962033887628,0.37673611111111116,-4.638888888888889,0.5321721722296365,355.37100000000004,329.163,355.1548595619999,134,0,0.46647404666265296,-0.5079556568759684,0.5079556568759684,0.46647404666265296,1.2083333333333333,1.9166666666666667,2.625,31.20423003796867,9.522022753320194,2.5247353244615436,-2.5808085750718623,2.553331165094151,-2.592980410504521,7.447152084533413,0.0027374334299251064,2.4977779048686948,2.9968418061765835e-07,652.1163663900595,17.535169427003233,13.928028677717577,14.822455868717492,11.20514391246633,8.515020327197272,10.08016869886738,7.36522079678519,8.391775059941772,6.097938762852655,6.097938762852655,5.184725920382588,5.184725920382588,-0.9100000000000001,190855.20971101697,17.89839309295623,6.430097148736989,3.392613530821203,141.92048342426375,24.68667193394861,5.749511833283905,0.0,0.0,0.0,7.822697123132171,0.0,4.565048284931329,0.0,0.0,18.90801031431363,68.4532580467724,11.45683129854474,0.0,24.35181048802946,7.822697123132171,0.0,4.899909730850478,5.917906046161393,49.98176103610079,13.592428388589765,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,7.822697123132171,44.32094115168633,16.40086037725412,5.917906046161393,43.23101109802404,18.19910120538483,0.0,0.0,0.0,101.23,7.822697123132171,5.106527394840706,0.0,0.0,11.164502302680685,11.959746875309353,56.196589126862634,0.0,6.06636706846161,24.080315850450887,19.245283093188757,8.881944444444445,0.0,24.149835128495845,9.913962033887628,3.3573379629629634,1.2677097505668935,6.8458675831443685,7.925743102796674,1.218514739229025,-2.338692523305619,0.6470588235294118,24,4,6,2,1,3,1,0,1,3,4,7,0,1,1,2,4,2.1518000000000015,90.74470000000004,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O.OP(=O)(O)O -70,9.771851851851853,9.771851851851853,0.44382015306122446,-2.266203703703704,0.47203860249047624,477.5980000000001,438.28600000000023,477.2726525879998,190,0,0.33542658750566945,-0.4967572332492478,0.4967572332492478,0.33542658750566945,1.1176470588235294,1.7941176470588236,2.3823529411764706,16.465972893210566,9.520731779313719,2.53160196727015,-2.589267683717153,2.5576452780508583,-2.605792845967326,5.825234186226165,-0.1652735030551177,2.820166869402379,2.767499780375021e-07,854.7051451845672,25.04324111651101,20.44357603308731,20.44357603308731,16.101097180182226,12.335718046649129,12.335718046649129,10.337604247428555,10.337604247428555,7.957660561150172,7.957660561150172,6.162382528176381,6.162382528176381,-2.1599999999999997,25731309.68276834,26.444848850661426,11.054928541799244,5.392841452696688,201.09194120895245,25.162972533162872,5.749511833283905,12.207932775496605,0.0,0.0,11.938610575903699,4.899909730850478,9.589074368143644,0.0,0.0,32.75548471369488,80.28907013909522,11.45683129854474,7.109797541277533,34.752046901306514,11.938610575903699,0.0,4.899909730850478,11.835812092322787,82.45798983390466,20.199310353102682,29.32600418877882,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,75.71371384386426,21.424886460466432,11.835812092322787,63.49930712033131,18.19910120538483,0.0,0.0,0.0,127.53,24.146543351400304,9.589074368143644,0.0,0.0,5.41499046939678,23.627164754754652,58.03526417230724,18.236700524671527,0.0,36.94648533561656,25.162972533162872,5.569970379298031,0.0,22.392323554421772,32.52592592592593,3.693363226463425,-0.8121465828577112,7.6933824378516835,5.078615863203254,7.305095678448401,1.8034695172452206,0.6923076923076923,34,4,8,2,1,3,1,0,1,6,4,8,7,1,1,2,4,2.677100000000001,127.05220000000011,2,2,2,0,0,0,0,0,2,2,2,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC.C(C(C(=O)O)O)(C(=O)O)O -71,5.562215558361391,5.562215558361391,0.42312854308390024,0.42312854308390024,0.7456580283828347,325.49600000000004,294.248,325.240564612,130,0,0.11867464269835717,-0.4967572332492477,0.4967572332492477,0.11867464269835717,1.2916666666666667,2.1666666666666665,2.9583333333333335,16.465308656403806,9.52094470636226,2.530495096778624,-2.587272755279047,2.5568021952158793,-2.603933442848973,5.452874858110092,-0.005282307617006277,2.6024791624347134,1.7433339295777321,645.370042062222,16.733840039752504,15.47641775059396,15.47641775059396,11.636995565044469,9.687149374883587,9.687149374883587,8.329374109164831,8.329374109164831,6.892937133134088,6.892937133134088,5.717142435667393,5.717142435667393,-1.28,409398.59952176723,16.20264961337432,6.219688375110989,2.504558198937298,146.43675935678104,4.736862953800049,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,30.557134951216778,75.25306046347646,18.001587704457314,7.109797541277533,4.736862953800049,0.0,0.0,4.899909730850478,5.917906046161393,63.82923543548205,20.199310353102682,40.97512882568197,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,31.141060913101125,11.83581209232279,5.917906046161393,57.07848549740528,29.848225842287977,0.0,0.0,0.0,12.47,0.0,0.0,0.0,0.0,5.41499046939678,24.254015114505833,50.6427906735379,18.236700524671527,0.0,43.02250544245044,4.736862953800049,5.562215558361391,0.0,2.7722309618291763,0.0,5.077703554345421,1.8778125373070358,7.6095312368774675,10.566119483287142,6.820697530300254,1.7970224710254472,0.6363636363636364,24,0,2,2,1,3,1,0,1,2,0,2,3,1,1,2,4,4.719800000000005,99.74300000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC)C -72,5.600180154147932,5.600180154147932,0.0,0.0,0.6348376304796589,428.016,393.74400000000014,427.22780700799996,162,0,0.1186746426983101,-0.49676821879697586,0.49676821879697586,0.1186746426983101,0.9666666666666667,1.7333333333333334,2.5,35.45300138923858,9.520778680166604,2.5312920588095023,-2.5887368074938792,2.557310888678396,-2.6067175259000552,5.8530536261909205,-0.010646856549229053,2.7834822886850055,2.1779970610241277e-06,867.8373594457478,19.846724214874865,18.23207192027711,19.048568501204837,14.230643260171082,11.277518981159899,11.277518981159899,9.187007002749503,9.187007002749503,8.005639041297377,8.005639041297377,6.533168488407966,6.533168488407966,-1.7099999999999993,7296453.462621552,21.519337282410824,8.80258740987867,3.605570729011564,186.7202108482924,9.473725907600098,11.49902366656781,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,12.407033161179976,31.04074445123685,85.52259331564146,18.001587704457314,14.219595082555067,9.473725907600098,12.407033161179976,0.0,4.899909730850478,5.917906046161393,56.402582659026805,27.30910789438022,59.15492395432226,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,12.407033161179976,38.25085845437866,18.2566337152488,5.917906046161393,48.794462589721036,42.46456947923127,0.0,0.0,0.0,21.700000000000003,0.0,0.0,0.0,12.407033161179976,11.45683129854474,30.382507741567785,50.63313763516564,25.346498065949056,0.0,47.36447921008175,9.473725907600098,10.90659685545163,0.0,2.8111517384731672,0.0,4.990462869871205,2.7790136275661173,16.187276649411668,9.155010349513104,2.3918994079113127,3.528588501801799,0.5384615384615384,30,0,3,2,1,3,2,0,2,3,0,4,5,1,1,2,5,5.4267000000000065,124.25800000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC=C(C=C1)CCN2CCC34CCCCC3C2CC5=C4C=C(C=C5)OC.Cl -73,10.959894179894182,10.959894179894182,0.0,-0.35423044217687116,0.8604680126697853,323.864,297.65599999999995,323.16520675199996,122,0,0.11867792440157415,-0.4967572060692228,0.4967572060692228,0.11867792440157415,1.2727272727272727,2.090909090909091,2.8636363636363638,35.45300101495931,9.515284950885894,2.556819202599942,-2.5939965508865273,2.5800049890590144,-2.608189368325378,5.853040096704988,-0.06797802174206707,2.5294509299188155,1.4399991109005673e-06,564.0181796755677,14.61251969619286,13.417666074184686,14.234162655112412,10.17066906985568,8.2396174559262,8.2396174559262,7.127632581330281,7.127632581330281,6.368630975727968,6.368630975727968,5.372130588818893,5.372130588818893,-0.77,98906.59026168552,16.100647434580065,5.699250987857884,2.0212333459073437,138.61392093612426,14.743300079491233,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,18.90801031431363,62.03243642384639,11.45683129854474,13.213763929025836,9.843390348640755,12.407033161179976,0.0,4.899909730850478,5.917906046161393,49.66490580092309,20.702225929867296,29.32600418877882,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,12.407033161179976,36.75050388470645,5.41499046939678,5.917906046161393,49.33497748577234,18.19910120538483,0.0,0.0,0.0,32.7,0.0,5.106527394840706,0.0,23.92599001832506,11.959746875309353,17.857719730893475,37.667559606327046,7.109797541277533,6.06636706846161,24.080315850450887,4.736862953800049,5.458667091836735,0.0,2.3949161470143614,10.959894179894182,2.7984490740740746,1.5246598639455784,6.590776880196523,6.01841120244394,1.092139314058957,3.912086246535651,0.6666666666666666,22,1,3,2,1,3,1,0,1,3,1,4,1,1,1,2,4,3.2961000000000027,89.87280000000005,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC23CCCCC2C1C(C4=C3C=C(C=C4)OC)O.Cl -74,11.842724273125906,11.842724273125906,0.08904352481733468,-4.763338582346518,0.4926327046689018,442.54000000000013,424.3960000000002,442.03269929599986,150,0,0.2946813332822617,-0.29375898944709006,0.2946813332822617,0.29375898944709006,1.0357142857142858,1.6785714285714286,2.2142857142857144,32.24132245500688,10.01925957858522,2.278423045488022,-2.3325258567835325,2.3729216827521897,-2.34080322789813,7.968839729589267,0.4816723745665443,2.4988950287959972,2.4259388976460583,1239.2824925050702,21.068549621822843,15.149659335420726,17.677079688276095,12.705143912466333,8.007771858725686,11.335112111826923,6.9303974643021515,10.141893750033262,4.228162210485272,6.253160598682923,3.239006938000275,5.10217373860823,-1.9199999999999995,719329.424094187,20.805034699393676,6.5609630058996835,3.802549499502919,168.03972310584146,0.0,4.895483475517775,5.167651769578048,0.0,20.236253718067108,0.0,18.997814210866874,0.0,16.835593968657875,12.628789148012991,12.13273413692322,45.04633291129058,16.469487741985425,16.121795002584683,25.9410937160386,54.4925293392713,0.0,0.0,4.992404732635669,36.10110380249077,4.899909730850478,42.104894762197766,0.0,0.0,4.899909730850478,5.687386274683562,0.0,12.628789148012991,36.647670737999995,20.236253718067108,0.0,20.771211599071872,56.88826644586898,0.0,10.772448428929591,0.0,124.33999999999999,35.566145921486005,25.9410937160386,0.0,10.772448428929591,16.92140511272322,11.763406381517443,6.06636706846161,17.032643867773697,26.847231705905752,17.62119388064866,0.0,66.05768278625601,4.431528223943898,4.805943825060889,0.5914698286722102,0.6348282654111026,0.0,6.480219159423028,1.876873189090451,5.585217582224707,-9.49154063786008,0.23529411764705882,28,2,8,0,1,1,2,0,2,6,3,11,3,0,0,0,3,3.1214000000000013,110.31320000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,1,0,0,0,1,0,1,1,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC(N=C(N1C2=CC=CC3=C2C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)S)(C)C -75,11.145888754453418,11.145888754453418,0.0,-0.3790806353405556,0.7821846746722693,293.816,273.65599999999995,293.08524218,104,0,0.2262928687301289,-0.5019877931851999,0.5019877931851999,0.2262928687301289,1.3888888888888888,2.0555555555555554,2.611111111111111,35.45300113138407,10.383567786486834,2.0272130674161466,-2.1652855211137383,2.1220152602785345,-2.2486114267514057,7.980462546524607,0.32354509409104415,2.3367968395162597,2.8899981392095686e-06,393.15406717944006,12.673362107437434,10.71765479716736,12.350647959022812,8.168233757796584,5.777383272600306,6.932083810979557,3.675312432371986,4.780484147894525,2.557065215014601,3.516956477540826,1.4256904755385202,2.3098855560650686,-0.6499999999999999,6253.268342545511,17.35,9.30262875115455,5.797468693973562,117.7826075446401,14.42358806274453,12.0234104145135,5.749511833283905,5.428790391900541,0.0,0.0,4.794537184071822,0.0,11.761884949391115,12.407033161179976,13.847474399381248,13.08951281182515,18.363977081120975,5.752853606746789,9.523678331894054,24.16891811057109,0.0,4.899909730850478,0.0,19.600328006128038,25.387122824484514,28.31310505894747,0.0,5.749511833283905,5.428790391900541,0.0,5.749511833283905,24.16891811057109,35.3935599501757,5.752853606746789,0.0,19.60772181825569,21.541218185225834,0.0,0.0,0.0,53.68000000000001,0.0,4.794537184071822,0.0,23.58533538636442,11.513101025621232,31.65028582012357,6.06636706846161,11.761884949391115,0.0,18.747384130231726,9.523678331894054,5.114130763416478,1.7240400604686317,13.493103155645993,9.032180382598401,-0.3790806353405556,1.94677016202359,1.3469675925925926,1.0998182791635172,7.455403572764684,0.0,0.5833333333333334,18,1,4,0,0,0,0,1,1,5,1,6,7,0,0,0,1,2.342200000000001,77.84080000000003,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,CCN(CC)CCSCC1=CC(=O)C(=CO1)O.Cl -76,11.145888754453418,11.145888754453418,0.3315823039628052,-0.3790806353405556,0.7563086330761761,257.35499999999996,238.20299999999995,257.108564468,96,0,0.2262928687301289,-0.5019877931851999,0.5019877931851999,0.2262928687301289,1.411764705882353,2.1176470588235294,2.7058823529411766,32.16649137620024,10.383567786640727,2.0272062853761286,-2.165285521102781,2.1220068213525023,-2.2486114256779315,7.980461557966893,0.32354509633424433,2.3367968395162597,2.3092118837364395,387.5822854547342,12.673362107437434,10.309406506703496,11.125903087631222,8.168233757796584,5.777383272600306,6.932083810979557,3.675312432371986,4.780484147894525,2.557065215014601,3.516956477540826,1.4256904755385202,2.3098855560650686,-0.94,6253.268342545511,14.122266500622663,7.39833096920604,4.830507044859782,105.62951429209069,14.42358806274453,12.0234104145135,5.749511833283905,5.428790391900541,0.0,0.0,4.794537184071822,0.0,11.761884949391115,0.0,13.847474399381248,13.08951281182515,18.363977081120975,5.752853606746789,9.523678331894054,11.761884949391115,0.0,4.899909730850478,0.0,19.600328006128038,25.387122824484514,28.31310505894747,0.0,5.749511833283905,5.428790391900541,0.0,5.749511833283905,11.761884949391115,35.3935599501757,5.752853606746789,0.0,19.60772181825569,21.541218185225834,0.0,0.0,0.0,53.68000000000001,0.0,4.794537184071822,0.0,11.178302225184446,11.513101025621232,31.65028582012357,6.06636706846161,11.761884949391115,0.0,18.747384130231726,9.523678331894054,5.114130763416478,1.7240400604686317,13.493103155645993,9.032180382598401,-0.3790806353405556,1.94677016202359,1.3469675925925926,1.0998182791635172,7.455403572764684,0.0,0.5833333333333334,17,1,4,0,0,0,0,1,1,5,1,5,7,0,0,0,1,1.9204000000000003,70.59280000000003,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,CCN(CC)CCSCC1=CC(=O)C(=CO1)O -77,12.507071523053668,12.507071523053668,0.07674099269337331,-4.052168209876543,0.5435742181152511,332.27000000000004,306.062,332.11537643199995,122,0,0.4837196840018139,-0.28685048781348427,0.4837196840018139,0.28685048781348427,0.75,1.1,1.4,31.270606457985195,10.501951949338924,2.419053298213772,-2.2560441026307925,2.6666419192694883,-2.118733081875891,7.618073527952142,0.0732682992085053,2.0985901185365776,5.16283792731871,353.78314082448145,15.974691494688164,13.191322813002383,14.980177195002215,9.017273611275535,6.627583798786108,9.548770772146993,4.856343564519894,8.189049633042744,1.5069671945364171,5.720901583609254,1.1917645230700824,4.797972009796287,0.26000000000000006,7605.290589576557,20.26,8.641838107967137,8.52541764540309,121.05561966828014,0.0,0.0,0.0,0.0,0.0,15.645394246264342,18.09498864684727,9.130096569862658,4.310631369623587,0.0,0.0,48.46616039783436,0.0,24.918781127757825,31.535716586333514,15.645394246264342,0.0,0.0,0.0,66.77805956107926,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,15.645394246264342,24.918781127757825,31.535716586333514,0.0,48.46616039783436,0.0,0.0,0.0,0.0,80.29,33.95729340950925,9.130096569862658,0.0,6.606881964512918,0.0,0.0,0.0,48.46616039783436,0.0,0.0,22.405620016470856,50.32730158730159,0.0,0.0,0.0,0.0,0.0,0.0,-1.3043027210884373,11.6628267510708,-8.074714506172839,1.0,20,0,7,0,0,0,0,0,0,7,0,9,10,0,0,0,0,4.530700000000004,76.58700000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOP(=O)(OC(C)C)OP(=O)(OC(C)C)OC(C)C -78,13.335678854875285,13.335678854875285,0.5489051083396321,-3.336875,0.5656632487087112,342.3610000000001,310.1050000000001,342.194964144,128,0,0.3524042096983824,-0.2550742937749204,0.3524042096983824,0.2550742937749204,0.6190476190476191,0.8095238095238095,0.9523809523809523,31.255987327545697,10.773522234961547,2.444020579073358,-2.3964150475096058,2.6758718359341676,-2.3289748019692436,7.668497652092669,0.27440000050002494,2.500425555969012,5.74115385291525,343.96377742407896,16.844934982691242,14.73645356913753,16.52530795113736,9.632628682925947,7.412489314153596,10.473082800834037,4.9583111126188655,10.305187030143815,3.7691530736586203,10.053993184849416,1.6240681850685321,7.199576875945096,0.26000000000000006,21003.5746701397,21.26,8.778157383142814,4.614780576619816,129.88387201598593,0.0,0.0,0.0,0.0,0.0,15.340559477749933,9.130096569862658,22.992296129308784,0.0,0.0,27.694948798762496,28.19068793070876,26.1790256236503,0.0,13.440727939486244,15.340559477749933,0.0,18.681664759685198,0.0,27.694948798762496,54.36971355435905,0.0,0.0,0.0,0.0,0.0,0.0,15.340559477749933,73.05137831404426,13.440727939486244,0.0,27.694948798762496,0.0,0.0,0.0,0.0,56.330000000000005,15.340559477749933,9.130096569862658,0.0,0.0,26.1790256236503,0.0,0.0,46.87235269039395,27.694948798762496,0.0,4.310631369623587,39.062746598639464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.796839884101788,0.2515246283698662,1.0,21,0,7,0,0,0,0,0,0,3,0,9,10,0,0,0,0,3.0260000000000016,89.51400000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(C)P(=O)(N(C)CC)OP(=O)(N(C)CC)N(C)CC -79,12.988499149659866,12.988499149659866,0.5404024155958679,-3.3045987654320985,0.6368360871406515,314.3070000000001,286.083,314.163664016,116,0,0.3521559052667437,-0.2550846517987178,0.3521559052667437,0.2550846517987178,0.7368421052631579,1.0,1.1578947368421053,31.255985697593538,10.77805194179269,2.431002597493322,-2.3809184553830924,2.669286738952077,-2.305845879361892,7.6681847051708365,0.2878887642486466,2.3504647148083744,5.5455335440172355,341.78626549053865,15.430721420318147,13.322240006764433,15.111094388764265,8.556619078004378,6.260247410746741,9.320840897427182,4.704984527076811,10.286175019652523,3.0019076856388125,9.017168084857346,1.3774695864705286,6.588120458458625,0.26000000000000006,6842.2027848071775,19.26,7.3203298903146745,4.113079827383674,117.15398778719269,0.0,0.0,0.0,0.0,0.0,15.340559477749933,9.130096569862658,22.992296129308784,0.0,0.0,13.847474399381248,42.286031896063136,13.08951281182515,0.0,13.440727939486244,15.340559477749933,0.0,18.681664759685198,0.0,13.847474399381248,55.37554470788828,0.0,0.0,0.0,0.0,0.0,0.0,15.340559477749933,74.05720946757349,13.440727939486244,0.0,13.847474399381248,0.0,0.0,0.0,0.0,56.330000000000005,15.340559477749933,9.130096569862658,0.0,0.0,13.08951281182515,0.0,9.340832379842599,51.62686427590573,13.847474399381248,0.0,4.310631369623587,37.81783163265306,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.838011778785589,3.4552676996724623,1.0,19,0,7,0,0,0,0,0,0,3,0,9,8,0,0,0,0,2.2458,80.28000000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)CC -80,13.682858560090704,13.682858560090704,0.5574078010833964,-3.3691512345679016,0.48430284092861253,370.4150000000002,334.1270000000001,370.226264272,140,0,0.3526526677908124,-0.25506392867867506,0.3526526677908124,0.25506392867867506,0.6086956521739131,0.8695652173913043,1.0434782608695652,31.255988957902254,10.66265082993636,2.457524338186139,-2.4125247914427543,2.6826306887734352,-2.353545215745216,7.668811776389025,0.2587073538332089,2.5447955422927477,5.981713658583822,390.2454416495967,18.259148545064335,16.150667131510623,17.939521513510456,10.708638287847517,8.564731217560452,11.62532470424089,5.288367420593442,10.400928763067629,4.165914588610991,10.720334411774052,2.3178803791664935,8.258246888931525,0.26000000000000006,57858.471449567915,23.26,10.296123258215722,5.11617105834591,142.61375624477915,0.0,0.0,0.0,0.0,0.0,15.340559477749933,9.130096569862658,22.992296129308784,0.0,0.0,41.54242319814374,14.09534396535438,39.26853843547545,0.0,13.440727939486244,15.340559477749933,0.0,18.681664759685198,0.0,41.54242319814374,53.36388240082982,0.0,0.0,0.0,0.0,0.0,0.0,15.340559477749933,72.04554716051503,13.440727939486244,0.0,41.54242319814374,0.0,0.0,0.0,0.0,56.330000000000005,15.340559477749933,9.130096569862658,0.0,0.0,39.26853843547545,0.0,0.0,32.77700872503958,41.54242319814374,0.0,4.310631369623587,40.307661564625846,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.018706538170825,-3.215256991685563,1.0,23,0,7,0,0,0,0,0,0,3,0,9,12,0,0,0,0,3.806200000000003,98.74800000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(C)P(=O)(N(CC)CC)OP(=O)(N(C)CC)N(CC)CC -81,11.59897881449086,11.59897881449086,0.09928938827173717,-0.09928938827173739,0.1520641062665306,414.62700000000035,368.2590000000002,414.33452457199996,172,0,0.3052789456038398,-0.46558246935197006,0.46558246935197006,0.3052789456038398,0.4827586206896552,0.8620689655172413,1.2758620689655173,16.540353512663142,10.102778049616937,2.03564438833221,-2.0704170284689543,2.0819708625752695,-2.09799073839548,5.6904514384233496,-0.1441949691147308,2.71495109713556,3.2400629100937737,336.28251955310265,21.41815650566984,19.183377076050267,19.183377076050267,14.201907262607799,12.09251746286662,12.09251746286662,7.795953483730049,7.795953483730049,4.861033286689745,4.861033286689745,3.0397186896458424,3.0397186896458424,-1.1,1807340.2304120453,27.9,23.18159967112447,23.048698884758362,178.7965995475598,14.210588861400147,0.0,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,78.05569062864136,12.841643245852019,38.89705042072988,13.213763929025836,23.79966322954379,11.938610575903699,0.0,0.0,0.0,116.58062036619744,26.427527858051672,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.36613843395537,23.79966322954379,0.0,116.58062036619744,0.0,0.0,0.0,0.0,61.830000000000005,0.0,9.589074368143644,0.0,11.938610575903699,52.1108143497557,25.683286491704038,51.36657298340809,0.0,0.0,13.847474399381248,14.210588861400147,15.904643661061389,0.0,23.19795762898172,0.0,0.0,-0.19857877654347456,0.0,16.55681681504419,6.372494004789512,0.0,0.9166666666666666,29,0,5,0,0,0,0,0,0,5,0,5,22,0,0,0,0,6.370800000000007,117.95700000000011,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,CCCCCCCCC(=O)OCCCOCCCOC(=O)CCCCCCCC -82,5.8248996126228265,5.8248996126228265,0.0,0.0,0.6648565596826397,224.735,207.599,224.10802622399999,82,0,0.03797327231668106,-0.3987185122321233,0.3987185122321233,0.03797327231668106,1.2,2.0,2.8666666666666667,35.45300066674564,9.825439902727588,2.330274897369295,-2.247712222925374,2.4366885403916783,-2.233069107142381,5.853049472064319,0.42191546702406557,2.5607265578347134,8.533330547556494e-07,364.6397938525446,9.54360559544051,8.700777030347808,9.517273611275535,6.843336592900531,5.503889189758084,5.503889189758084,4.488468598748841,4.488468598748841,3.5819512300735084,3.5819512300735084,2.8950406421168315,2.8950406421168315,-0.8900000000000001,3377.598329783987,10.621930817508138,3.9329053327171954,1.6719788804277105,96.65223963198834,11.050456081168516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,12.841643245852019,36.60419594293384,23.334519424676476,0.0,0.0,23.7818057105471,0.0,0.0,0.0,37.64303336701339,11.050456081168516,23.762552697081826,0.0,0.0,11.050456081168516,11.374772549367124,0.0,12.407033161179976,6.041840829147961,0.0,0.0,37.16464402956243,18.19910120538483,0.0,0.0,0.0,38.05,0.0,0.0,0.0,12.407033161179976,6.041840829147961,11.605292320844956,36.934124258084594,0.0,6.06636706846161,17.449522740929552,5.733667477162185,0.0,0.0,0.0,3.6080555555555556,9.493949121315193,0.7243055555555553,6.9493896447467876,5.390966789493575,0.0,0.0,0.5,15,3,2,1,1,2,1,0,1,2,2,3,0,1,0,1,3,3.142300000000001,66.72210000000003,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC2C(C1)C3=C(N2)C=CC(=C3)N.Cl -83,10.981365385487099,10.981365385487099,0.1103797007691727,-0.1227413458632236,0.7065513455718887,306.32500000000005,292.213,306.111675688,114,0,0.22074742209613502,-0.505663820949109,0.505663820949109,0.22074742209613502,1.0869565217391304,1.8695652173913044,2.608695652173913,16.25566028389573,10.15146869713173,2.0486947954397827,-2.0277974454230008,2.314987141211048,-2.0441556907729392,5.931052523851786,-0.11373687076152464,2.5537390979834766,1.883416290204925,888.738885101338,16.233840039752504,12.39325509517033,12.39325509517033,11.131030293135236,6.9941428348093675,6.9941428348093675,4.931443729730059,4.931443729730059,3.1862365962951973,3.1862365962951973,2.1561858161299527,2.1561858161299527,-3.2799999999999994,202153.986996372,14.648695705259302,6.228605957031249,3.317110285594326,132.0720899473728,10.423315998847038,11.266212550900168,0.0,5.907179729351506,0.0,0.0,9.77851570501903,0.0,5.114250125629398,5.114250125629398,0.0,48.53093654769288,24.194191260452058,11.374772549367124,9.901064578912528,33.87226348548325,0.0,4.9839785209472085,10.228500251258795,6.923737199690624,5.316788604006331,54.72778011930596,0.0,5.749511833283905,5.316788604006331,17.062158824050687,5.749511833283905,0.0,15.99768564513942,4.794537184071822,0.0,6.923737199690624,64.95628037056476,0.0,10.902924932081056,0.0,86.94000000000001,0.0,9.901064578912528,0.0,11.65669156263541,22.57885954166695,5.386224214464796,6.923737199690624,48.661413050844345,6.06636706846161,20.529267376212335,0.0,0.0,0.0,15.125065046647215,21.633278367806234,2.47383721105267,-0.01236164509405091,13.876105845431173,1.6148042105478417,1.4559376302755838,0.0,0.058823529411764705,23,2,6,0,0,0,2,1,3,5,2,6,3,0,0,0,3,4.314200000000003,88.32950000000001,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC(=O)NC1=CC=C(C=C1)N=NC2=C3C=CC=NC3=C(C=C2)O -84,10.362442654530948,10.362442654530948,0.039708277343859066,-0.1242766770502921,0.4752553741209354,386.23400000000004,373.1300000000001,385.02724863599997,130,0,0.1692889671773966,-0.5042232058811226,0.5042232058811226,0.1692889671773966,0.9615384615384616,1.8076923076923077,2.6153846153846154,35.49678455048757,10.061986137039943,2.12056287013358,-2.1203957513921368,2.388639231877116,-1.9024816945003338,6.353125819759398,0.2817710939812333,2.6247016624853514,1.835480739365173,1144.8523018495084,18.258784066134833,13.409077226875374,14.920935118912285,12.546045193307766,7.830849821729557,8.586778767748013,5.860290735758675,6.703926642971266,4.0844976399195065,4.603905600820654,2.872104564517869,3.3422572910520754,-2.529999999999999,992397.0738840488,16.912637943690026,6.648641383946619,3.032166038884849,158.74496167203677,14.94991774348146,5.516700717616262,17.248535499851716,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,35.33461391738825,47.347878116931454,21.991925314283996,11.629515278254244,14.94991774348146,44.877253141475684,0.0,4.9839785209472085,0.0,6.606881964512918,0.0,70.3364982384856,0.0,17.248535499851716,4.736862953800049,0.0,17.248535499851716,23.20187978046503,15.19703331062862,6.606881964512918,0.0,5.563451491696996,54.727780119305955,10.045266627482652,21.67537336101065,0.0,62.58,0.0,10.213054789681411,0.0,18.105905631080727,32.26115488454461,10.772448428929591,0.0,42.595045982382736,12.13273413692322,4.9839785209472085,27.938742734265084,5.922607945956161,12.221768799452594,4.317601683796669,22.982218747896056,1.3186550803448953,0.7298591777245884,13.974525533918802,1.545928596849412,-0.1242766770502921,0.0,0.05,26,2,4,0,0,0,3,1,4,4,2,6,3,0,0,0,4,5.685000000000003,103.37260000000002,0,1,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=CC(=CN=C2C(=C1)OC3=C(C=C4C(=C3)C=C(C=C4Cl)CO)O)Cl -85,10.543056342907533,10.543056342907533,0.15733927521625968,-0.16430207840967226,0.3751639728743398,477.685,464.5810000000001,476.9628689560001,130,0,0.17758844170720214,-0.5031961047832808,0.5031961047832808,0.17758844170720214,1.0769230769230769,1.9230769230769231,2.730769230769231,126.9127044395639,10.038221959996667,2.166017858634374,-2.1402301087141735,2.43799383047323,-1.9248059211287094,14.111979044182055,0.2830896513061081,2.67195883489148,1.891085202128085,1146.8523018495084,18.258784066134826,13.409077226875374,16.32250446407015,12.596555450524585,7.8487990141606785,9.305512632758067,5.757808025665252,7.297963181061964,4.2000691658766245,5.508736335829525,2.9664452558753993,3.9050888068181746,-2.089999999999999,1118973.6087111935,17.330151485586995,6.904725039381704,2.8565597552648474,167.70353356619867,14.94991774348146,5.516700717616262,17.248535499851716,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,35.866408164078955,57.806014607076285,20.539474271608064,11.629515278254244,14.94991774348146,55.867183878311224,0.0,4.9839785209472085,0.0,6.606881964512918,0.0,68.88404719580967,0.0,17.248535499851716,4.736862953800049,0.0,17.248535499851716,34.191810517300574,15.197033310628619,6.606881964512918,3.5701822710653963,5.563451491696996,54.72778011930596,5.022633313741326,21.67537336101065,0.0,62.58,0.0,10.213054789681411,0.0,23.128538944822054,22.215888257061955,14.342630699994988,0.0,18.3295777085363,36.39820241076966,27.574849148015264,16.337802844032566,7.0385729426153,8.614191852047057,4.402479919288397,22.58431736953908,1.356351461255863,0.6097169070714712,14.756027140491431,1.7004222638788535,-0.16430207840967226,0.0,0.05,26,2,4,0,0,0,3,1,4,4,2,6,3,0,0,0,4,5.636200000000004,111.07959999999999,0,1,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=CC(=C(C(=C2C(=C1)CO)Cl)O)OC3=C4C(=C(C=C3)I)C=CC=N4 -86,10.63260019053918,10.63260019053918,0.025503117913832307,-0.13747356601297822,0.38746965145032264,475.136,462.0320000000001,472.926217476,130,0,0.17304830791868017,-0.5034450022101008,0.5034450022101008,0.17304830791868017,0.9615384615384616,1.7692307692307692,2.576923076923077,79.91976174083585,10.039621157104719,2.166507253402968,-2.1436705159843013,2.4444153928723313,-1.9239043600277173,9.105601683184425,0.28296895994892174,2.6492814859608793,1.9046463587157698,1139.6023018495086,18.258784066134826,13.409077226875374,16.58107030510478,12.57971869811898,7.842815950016972,9.428812489131678,5.791763419828347,7.500437218177388,4.1486389113877795,5.378545181628631,2.9836218139187105,4.185533593156029,-2.149999999999999,1058440.9392710906,17.27317655503886,6.869615591088918,2.9390205442735713,165.8735244295561,14.94991774348146,5.516700717616262,17.248535499851716,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,34.12904510333418,57.21145494641919,21.442011516375082,11.079601480345332,14.94991774348146,53.53526115690935,0.0,4.9839785209472085,0.0,6.606881964512918,0.0,69.23667064266778,0.0,17.248535499851716,4.736862953800049,0.0,17.248535499851716,31.859887795898697,15.197033310628619,6.606881964512918,0.0,5.563451491696996,63.67321915097078,0.0,21.67537336101065,0.0,62.58,0.0,10.213054789681411,0.0,12.356393797796823,21.53519467409722,26.148092876843062,0.0,12.263210640074686,42.46456947923127,36.843866316845904,4.736862953800049,7.323101109398459,6.890290223253111,4.374329173403623,22.798193789027536,1.4220707543552065,0.8416694092760564,14.950124682982988,1.7043610909826639,-0.13747356601297822,0.0,0.05,26,2,4,0,0,0,3,1,4,4,2,6,3,0,0,0,4,5.9032000000000036,108.75260000000002,0,1,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C(=C1)OC3=CC4=CC(=CC(=C4C(=C3O)Br)CO)Br)N=CC=C2 -87,10.575814121945076,10.575814121945076,0.05160572562358312,-0.07914023267964487,0.5884879394833511,317.344,302.224,317.10519334,118,0,0.16933024739597527,-0.5038104409625332,0.5038104409625332,0.16933024739597527,0.8333333333333334,1.6666666666666667,2.5416666666666665,16.489293113874982,10.036890321133523,2.1200447073389204,-2.1221002549014116,2.3899626903704685,-1.9053718180072927,5.929014430608859,0.28309467286547046,2.636478463082318,1.837087540483648,1038.0684467855492,16.518297090128677,12.807848819236172,12.807848819236172,11.775188245478668,7.637501207818119,7.637501207818119,5.516009148853543,5.516009148853543,4.072267952290548,4.072267952290548,2.884297236164721,2.884297236164721,-3.109999999999999,518178.75009112497,14.480238222101054,5.8303786424204604,2.3344669902267445,138.13842921827342,14.94991774348146,5.516700717616262,17.248535499851716,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,42.46456947923127,29.14877691154662,16.969292000542666,6.606881964512918,14.94991774348146,21.67537336101065,0.0,4.9839785209472085,0.0,6.606881964512918,0.0,72.42396574792619,0.0,17.248535499851716,4.736862953800049,0.0,17.248535499851716,0.0,15.197033310628619,6.606881964512918,0.0,5.563451491696996,66.86051425622918,0.0,21.67537336101065,0.0,62.58,0.0,10.213054789681411,0.0,12.356393797796823,16.885247881032605,21.852600638242848,0.0,24.395944776997908,42.46456947923127,4.9839785209472085,4.736862953800049,5.929032738095238,0.0,4.357004975977739,22.42625944893348,1.5044290834893292,0.9930924298731847,18.491377858961318,1.7112770306826945,-0.07914023267964487,0.0,0.05,24,2,4,0,0,0,3,1,4,4,2,4,3,0,0,0,4,4.378200000000004,93.35260000000001,0,1,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C(=C1)OC3=C(C4=CC=CC(=C4C=C3)CO)O)N=CC=C2 -88,10.334854182413707,10.334854182413707,0.024383503401360862,-0.07914023267964487,0.5884879394833511,317.344,302.224,317.10519334,118,0,0.16928734848563276,-0.5042236721757241,0.5042236721757241,0.16928734848563276,0.875,1.6666666666666667,2.5416666666666665,16.489255324969967,10.041371797924949,2.1071078767762614,-2.117503682560739,2.3712340878584435,-1.9034297309059955,5.893209847976767,0.2830868700909546,2.6199391049125635,1.831641832935121,1038.0684467855492,16.518297090128677,12.807848819236172,12.807848819236172,11.75835149307306,7.631518143674412,7.631518143674412,5.549651230077688,5.549651230077688,4.036209694143232,4.036209694143232,2.8544710329756806,2.8544710329756806,-3.109999999999999,497489.75687542703,14.480238222101054,5.8303786424204604,2.4289894649367114,138.13842921827344,14.94991774348146,5.516700717616262,17.248535499851716,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,36.39820241076966,40.601368194473025,11.583067786077873,6.606881964512918,14.94991774348146,21.67537336101065,0.0,4.9839785209472085,0.0,6.606881964512918,0.0,72.42396574792619,0.0,17.248535499851716,4.736862953800049,0.0,17.248535499851716,0.0,15.197033310628619,6.606881964512918,0.0,5.563451491696996,66.86051425622918,0.0,21.67537336101065,0.0,62.58,0.0,10.213054789681411,0.0,12.356393797796823,11.49902366656781,27.238824852707644,0.0,18.3295777085363,48.53093654769288,4.9839785209472085,4.736862953800049,5.929032738095238,0.0,4.357004975977739,22.430947657550256,1.5044290834893292,0.9658702076509624,18.51391187256676,1.7112770306826945,-0.07914023267964487,0.0,0.05,24,2,4,0,0,0,3,1,4,4,2,4,3,0,0,0,4,4.378200000000004,93.35260000000001,0,1,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C(=C1)OC3=C(C=C4C(=C3)C=CC=C4CO)O)N=CC=C2 -89,6.096213151927437,6.096213151927437,0.0,0.0,0.18876934127800216,548.291,514.019,548.076059708,136,0,0.10239752133111764,-1.0,1.0,0.10239752133111764,0.5652173913043478,0.8695652173913043,1.173913043478261,126.90500037435291,9.855892914134051,2.401560633346322,-2.4942610466379986,2.3383933126094303,-2.9970000000000003,4.722951792730434,-0.9454517142223928,2.576468692080162,9.59999514400251e-07,302.48421112786264,14.175515818550565,14.527013464846249,18.842010047198894,10.277916867529367,9.556662140107505,9.556662140107505,8.54861000583313,8.54861000583313,7.4900689246565815,7.4900689246565815,5.564738829920429,5.564738829920429,1.3399999999999999,133440.46650021573,20.649476985140993,8.820584063736089,4.742782128367289,176.26068273482696,61.65620491971341,13.08951281182515,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.36074182987885,0.0,52.48230236450128,61.65620491971341,0.0,0.0,0.0,11.835812092322787,38.524929737556064,65.57181517632642,0.0,0.0,0.0,47.95328025052412,0.0,0.0,0.0,74.53787689171568,4.736862953800049,11.835812092322787,38.524929737556064,0.0,0.0,0.0,0.0,9.23,0.0,0.0,0.0,47.95328025052412,0.0,25.04957602134862,99.84904270024592,0.0,0.0,0.0,4.736862953800049,8.870379818594104,0.0,0.0,0.0,0.0,2.1458284552214923,0.0,8.923611111111112,13.226847281739957,0.0,1.0,23,0,3,0,6,6,0,0,0,1,0,5,6,0,6,6,6,-3.7279999999999927,84.95780000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,2,0,0,0,0,0,0,0,0,2,0,C1C[N+]2(CCC1CC2)CCOCC[N+]34CCC(CC3)CC4.[I-].[I-] -90,6.096213151927437,6.096213151927437,1.0072337962962963,1.0072337962962963,0.5392702261204592,294.48300000000006,260.21099999999996,294.26601654817995,120,0,0.10239752133111764,-0.36974987989399505,0.36974987989399505,0.10239752133111764,0.5714285714285714,0.9047619047619048,1.2380952380952381,16.475240056316455,9.855892914435746,2.4015489976724056,-2.4942609999271124,2.3383860999871127,-2.5986366133447603,4.7229436635474835,-0.9454516856240794,2.576468692080162,1.166125238948874,292.6809520169053,14.175515818550565,13.771084518827795,13.771084518827795,10.277916867529367,9.556662140107505,9.556662140107505,8.54861000583313,8.54861000583313,7.4900689246565815,7.4900689246565815,5.564738829920429,5.564738829920429,-0.12,133440.46650021573,14.47086891745158,5.824617456443058,3.0192883447893704,129.97309790155924,13.702924669189297,13.08951281182515,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.36074182987885,0.0,52.48230236450128,13.702924669189297,0.0,0.0,0.0,11.835812092322787,38.524929737556064,65.57181517632642,0.0,0.0,0.0,0.0,0.0,0.0,0.0,74.53787689171568,4.736862953800049,11.835812092322787,38.524929737556064,0.0,0.0,0.0,0.0,9.23,0.0,0.0,0.0,0.0,0.0,25.04957602134862,99.84904270024592,0.0,0.0,0.0,4.736862953800049,8.870379818594104,0.0,0.0,0.0,0.0,2.1458284552214923,0.0,8.923611111111112,13.226847281739957,0.0,1.0,21,0,3,0,6,6,0,0,0,1,0,3,6,0,6,6,6,2.2639999999999993,84.95780000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,2,0,0,0,0,0,0,0,0,2,0,C1C[N+]2(CCC1CC2)CCOCC[N+]34CCC(CC3)CC4 -91,6.294814814814815,6.294814814814815,0.0,0.0,0.2732847711766197,520.237,489.99699999999996,520.04475958,124,0,0.18845789435729632,-1.0,1.0,0.18845789435729632,0.5714285714285714,0.8571428571428571,1.1428571428571428,126.90500033890976,9.86015565934933,2.423086518475197,-2.5059061732045174,2.350355849518002,-2.997,4.7153751790085785,-0.9903254274196978,2.504619467656513,8.066663595834527e-07,277.61980273437723,12.76130225617747,13.112799902473153,17.427796484825798,9.277916867529367,8.556662140107507,8.556662140107507,7.9513470096164705,7.9513470096164705,6.800433049516423,6.800433049516423,5.0908800828480745,5.0908800828480745,1.3399999999999999,49371.058946445184,18.675416469330468,7.486791362133231,3.88279375999287,163.53079850603376,56.91934196591337,0.0,13.461633494998969,0.0,0.0,0.0,4.736862953800049,0.0,0.0,0.0,0.0,50.36074182987885,0.0,39.26853843547545,61.65620491971341,0.0,0.0,0.0,11.835812092322787,38.524929737556064,52.73017193047441,0.0,0.0,0.0,47.95328025052412,0.0,0.0,0.0,61.69623364586366,4.736862953800049,11.835812092322787,38.524929737556064,0.0,0.0,0.0,0.0,9.23,0.0,0.0,0.0,47.95328025052412,0.0,25.297445587321754,86.75952988842076,0.0,0.0,0.0,4.736862953800049,8.876412037037037,0.0,0.0,0.0,0.0,2.116661785084404,0.0,8.78,10.393592844545227,0.0,1.0,21,0,3,0,6,6,0,0,0,1,0,5,4,0,6,6,6,-3.8129999999999935,75.22380000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,C1C[N+]2(CCC1CC2)COC[N+]34CCC(CC3)CC4.[I-].[I-] -92,6.294814814814815,6.294814814814815,1.0100680272108844,1.0100680272108844,0.7087906218444467,266.429,236.18899999999994,266.23471642018,108,0,0.18845789435729632,-0.3008433959678781,0.3008433959678781,0.18845789435729632,0.5789473684210527,0.8947368421052632,1.2105263157894737,16.508493675291678,9.86015565984991,2.42307578295863,-2.5059061404476446,2.3503489728266778,-2.6183979844018146,4.715367702997599,-0.9903253565400238,2.504619467656513,1.303872943131117,268.0917596114514,12.76130225617747,12.3568709564547,12.3568709564547,9.277916867529367,8.556662140107507,8.556662140107507,7.9513470096164705,7.9513470096164705,6.800433049516423,6.800433049516423,5.0908800828480745,5.0908800828480745,-0.12,49371.058946445184,12.607889201193814,4.712471983945156,2.341721659053571,117.24321367276603,8.966061715389248,0.0,13.461633494998969,0.0,0.0,0.0,4.736862953800049,0.0,0.0,0.0,0.0,50.36074182987885,0.0,39.26853843547545,13.702924669189297,0.0,0.0,0.0,11.835812092322787,38.524929737556064,52.73017193047441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.69623364586366,4.736862953800049,11.835812092322787,38.524929737556064,0.0,0.0,0.0,0.0,9.23,0.0,0.0,0.0,0.0,0.0,25.297445587321754,86.75952988842076,0.0,0.0,0.0,4.736862953800049,8.876412037037037,0.0,0.0,0.0,0.0,2.116661785084404,0.0,8.78,10.393592844545227,0.0,1.0,19,0,3,0,6,6,0,0,0,1,0,3,4,0,6,6,6,2.1789999999999994,75.22380000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,C1C[N+]2(CCC1CC2)COC[N+]34CCC(CC3)CC4 -93,12.305943960841148,12.305943960841148,0.03442460317460361,0.03442460317460361,0.6942162071453847,395.355,375.19500000000005,394.06733962,132,0,0.22519105385420043,-0.32502333305803044,0.32502333305803044,0.22519105385420043,1.04,1.72,2.44,35.49678495307501,10.264619805759555,2.1398708301689036,-2.1503579952810425,2.35517343301823,-2.2466312366417998,7.991555126390354,-0.11602853957381772,3.1100368890007135,1.6519159108842394,730.7039934060002,17.6480536021256,13.803731693892805,16.13208616685744,12.09735678832402,8.351974674107312,9.924400201053494,6.0433874883832495,8.031614120977629,4.112970198780668,5.665588940104521,2.7920819329084097,4.09588819021027,-1.1999999999999997,661156.5221588836,18.58691184424013,8.947245342845822,5.645585036972598,162.2381214057918,10.216698334856808,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,34.963764729856145,68.39572553690844,32.80181160735679,5.687386274683562,4.794537184071822,46.55833073389122,0.0,4.899909730850478,0.0,29.05343181981358,24.951057821744055,52.50983610671392,0.0,0.0,5.316788604006331,5.687386274683562,0.0,34.963764729856145,30.44135867793971,4.794537184071822,0.0,19.26246486877803,52.255536430266815,10.045266627482652,0.0,0.0,32.34,0.0,4.794537184071822,0.0,5.907179729351506,16.466088250408664,35.112622443456836,12.841643245852019,17.828252017852726,36.39820241076966,10.216698334856808,23.20187978046503,0.0,13.629742885519168,16.605698160717033,4.367020754509065,0.7877517951625098,0.03442460317460361,13.125048213372434,2.981195839264264,3.0246733038364786,0.0,0.3157894736842105,25,1,3,0,1,1,2,0,2,3,1,6,6,0,1,1,3,5.569000000000004,105.94770000000001,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCN(C1)CCC(=O)NC2=C(C=C(C=C2)Cl)SC3=CC=C(C=C3)Cl -94,6.186799743104907,6.186799743104907,0.0,0.0,0.12325638105338954,853.6810000000003,805.297,850.1400702360002,280,0,0.048258411680645,-0.4115095219374226,0.4115095219374226,0.048258411680645,0.49019607843137253,0.8235294117647058,1.1764705882352942,35.49917127437915,10.271928522346204,2.122932719900852,-2.1585714045556887,2.3687968686467262,-2.2191067883474576,7.993975036528737,0.33723999454845327,3.8076925283147913,3.338271466556934e-07,1440.5385287018698,33.55562022824502,28.521676950158707,34.81137905794341,23.407019876413337,16.795701057750758,19.94055211164311,12.051082478126286,16.02753574331504,8.300715116508085,11.405952599155798,5.776429160611143,8.4263171698963,-1.1999999999999988,80128082412.10626,45.95593031186063,24.98749327691922,16.371512596804244,344.57166078510545,25.90958850559498,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.814066322359952,69.92752945971229,162.72260713149404,64.13675251822868,0.0,5.476191835881363,106.11636833143938,0.0,9.799819461700956,0.0,58.106863639627164,62.991628455313254,105.01967221342787,0.0,0.0,10.633577208012662,11.374772549367124,0.0,94.74159578207225,67.63406254488291,0.0,0.0,38.524929737556064,104.51107286053367,20.090533254965305,0.0,0.0,62.04,0.0,0.0,0.0,30.290258158241315,0.0,76.97839576408069,64.95182492717949,23.52376989878223,72.79640482153933,32.566130806636835,46.40375956093006,0.0,27.708020203176666,9.694788067174292,10.155103069444769,2.279207294028723,0.0,27.836587671390877,7.735445344439336,9.368626128123111,0.0,0.3684210526315789,51,4,5,0,2,2,4,0,4,6,2,13,14,0,2,2,6,12.103699999999977,229.72519999999955,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,C1CCN(C1)CCCNC2=C(C=C(C=C2)Cl)SC3=CC=C(C=C3)Cl.C1CCN(C1)CCCNC2=C(C=C(C=C2)Cl)SC3=CC=C(C=C3)Cl.O.Cl.Cl -95,6.186799743104907,6.186799743104907,0.7552826499297509,0.7552826499297509,0.58863000557133,381.37200000000007,359.19600000000014,380.088075064,128,0,0.048258411680645,-0.3840806980133514,0.3840806980133514,0.048258411680645,0.9583333333333334,1.6666666666666667,2.4166666666666665,35.49678483314846,10.271934711797911,2.1049551697222504,-2.1585630857061444,2.354027307284437,-2.219087773067774,7.991530000152848,0.33724025003881136,3.0867504450586787,1.583037523105108,654.916405650133,16.777810114122524,13.60259018461549,15.930944657580127,11.703509938206668,8.39785052887538,9.970276055821563,6.025541239063151,8.013767871657532,4.150357558254048,5.702976299577901,2.8882145803055725,4.213158584948152,-0.8700000000000001,454875.89258562715,17.937151795937684,9.001969481692228,5.316780454179286,158.076599305748,10.216698334856808,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.963764729856145,81.36130356574704,32.06837625911434,0.0,0.0,40.65115100453971,0.0,4.899909730850478,0.0,29.05343181981358,31.49581422765663,52.50983610671392,0.0,0.0,5.316788604006331,5.687386274683562,0.0,34.963764729856145,31.078935354500782,0.0,0.0,19.26246486877803,52.255536430266815,10.045266627482652,0.0,0.0,15.27,0.0,0.0,0.0,0.0,0.0,38.489197882040344,32.475912463589744,11.761884949391115,36.39820241076966,16.283065403318417,23.20187978046503,0.0,13.854010101588331,4.847394033587147,5.077551534722385,1.1396036470143616,0.0,13.91829383569544,3.8677226722196685,4.684313064061556,0.0,0.3684210526315789,24,1,2,0,1,1,2,0,2,3,1,5,7,0,1,1,3,6.042400000000005,105.80770000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,C1CCN(C1)CCCNC2=C(C=C(C=C2)Cl)SC3=CC=C(C=C3)Cl -96,12.050324074074073,12.050324074074073,0.0,-1.2943410388846897,0.5299455247543366,270.2199999999999,259.13199999999995,270.06165111200005,94,0,1.0,-0.5501000632942243,1.0,0.5501000632942243,1.263157894736842,1.894736842105263,2.526315789473684,,,,,,,,,2.356081892447744,1.804999161308745e-06,732.5672947860181,13.284092571446669,10.751034991986968,12.751034991986968,8.519744507803583,5.405268793227338,5.405268793227338,3.9375392336223123,3.9375392336223123,2.798333465935962,2.798333465935962,1.8636224945991369,1.8636224945991369,-1.3700000000000006,11349.246475920781,15.68672149744753,6.184619606212177,2.9680821587461153,130.12427471894154,9.901064578912528,0.0,0.0,0.0,5.559266895052007,35.24702943081141,13.928736479654532,4.794537184071822,0.0,0.0,12.13273413692322,12.13273413692322,25.98255529946762,10.902924932081056,39.45835061152046,16.872230220032904,0.0,9.13419929558271,7.04767198267719,12.965578028838586,0.0,45.10355293524557,0.0,0.0,45.91282372070412,0.0,0.0,0.0,15.103504583534558,18.386965572661587,0.0,6.4208216229260096,33.854542641990086,0.0,10.902924932081056,0.0,84.13,17.218315581207328,19.490138947056174,0.0,42.52286406144652,10.902924932081056,4.567099647791355,4.567099647791355,31.313140256523628,0.0,0.0,0.0,2.2402239229024943,0.0,34.38740047871,10.79540406903502,-0.4795370370370353,-1.2943410388846897,6.692332740194844,-0.36757251511715805,-0.18187074829931982,1.541293461829176,0.25,19,0,6,0,0,0,1,1,2,6,0,7,3,0,0,0,2,-4.155799999999998,63.073000000000015,1,0,0,0,0,2,0,0,1,1,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C2=CC=CC=C2C(=O)N(C1=O)CCC(=O)[O-].[Na+] -97,12.070732237339378,12.070732237339378,0.11937074829931982,-1.0443410388846897,0.8393838849370852,248.23799999999994,236.14199999999994,248.079706864,94,0,0.33071848900580353,-0.481181284888185,0.481181284888185,0.33071848900580353,1.2777777777777777,1.9444444444444444,2.611111111111111,16.365366413773906,10.214337928543669,2.105229679225125,-2.0882958554198714,2.0512753205929672,-2.390135777069535,5.772631106493384,-0.1367975004939113,2.356081892447744,2.712129360000231,726.9153220565516,13.284092571446669,9.790000297023063,9.790000297023063,8.519744507803583,5.424751445745386,5.424751445745386,3.959269308917519,3.959269308917519,2.808074792194986,2.808074792194986,1.867978948140373,1.867978948140373,-2.3700000000000006,11349.246475920781,12.096594758619291,4.480301226318412,1.9224224181767104,101.7108750962296,5.106527394840706,0.0,0.0,0.0,5.559266895052007,11.659048686155323,18.723273663726353,4.794537184071822,0.0,0.0,12.13273413692322,12.13273413692322,13.592428388589765,17.323746555007066,9.901064578912528,16.872230220032904,0.0,9.13419929558271,7.04767198267719,12.965578028838586,0.0,45.10355293524557,0.0,0.0,11.24901029325548,0.0,0.0,0.0,20.210031978375262,18.386965572661587,0.0,6.4208216229260096,33.854542641990086,0.0,10.902924932081056,0.0,81.3,17.218315581207328,14.383611552215466,0.0,12.965578028838586,10.902924932081056,4.567099647791355,4.567099647791355,31.313140256523628,0.0,0.0,5.106527394840706,2.3006320861678002,0.0,34.53932791635172,9.022335443436635,-0.40835648148147996,-1.0443410388846897,6.742649098219535,-0.2564614040060469,-0.11937074829931982,1.556918461829176,0.25,18,1,6,0,0,0,1,1,2,5,1,6,3,0,0,0,2,0.17489999999999978,65.70180000000002,1,0,0,0,0,2,0,0,1,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C2=CC=CC=C2C(=O)N(C1=O)CCC(=O)O -98,5.382083333333333,5.382083333333333,0.886527777777778,0.886527777777778,0.6991517750709461,204.29799999999997,192.202,204.072119384,72,0,0.11601026748529064,-0.3229116443514307,0.3229116443514307,0.11601026748529064,1.3571428571428572,2.142857142857143,2.9285714285714284,32.09199407361565,10.231231302214713,1.9762718040575333,-2.0540185701335067,2.1178078446012667,-2.003924054197244,7.712709713971485,0.6593649430592585,2.229459757715865,2.6919717699183305,501.8588453451371,9.966255326250886,8.103640389785005,8.920136970712731,6.825698502695488,4.768420336619225,5.176668627083088,3.2602654330208964,3.6469637640878827,2.196034051391741,2.6504559544179918,1.5062937779008652,1.817331816199116,-1.22,2167.0348844998207,9.33948651945037,3.881428910052045,1.5514244959889159,88.21594169011523,4.567099647791355,4.640589267438692,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,31.274344779660538,18.55355575984923,11.93098062037737,11.844020792380803,0.0,23.12079837512775,0.0,9.551078168738563,0.0,19.88931522852921,0.0,35.23337761604967,0.0,0.0,0.0,0.0,0.0,12.217873443046695,9.551078168738563,6.544756405912575,4.640589267438692,13.344558822616634,30.59278834861098,0.0,10.902924932081056,0.0,17.82,0.0,0.0,0.0,0.0,0.0,28.509092228358334,0.0,0.0,35.15988799640233,11.907715720637832,12.217873443046695,2.911990740740741,5.382083333333333,4.356898148148148,1.0680092592592594,0.9767157974300833,0.0,7.988702522675737,2.905251558956916,3.0770153061224486,0.0,0.2727272727272727,14,0,2,0,0,0,1,1,2,3,0,3,2,0,0,0,2,3.175790000000002,60.85800000000003,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCN1C=NC2=CC=CC=C2C1=S -99,5.481066546989166,5.481066546989166,0.0,0.0,0.817141063885863,267.75999999999993,249.61599999999999,267.113839876,98,0,0.12117757178521198,-0.49666244601762527,0.49666244601762527,0.12117757178521198,1.3888888888888888,2.2222222222222223,2.9444444444444446,35.45300081346963,10.148496962452802,2.0423204039826643,-2.1035351885841895,2.269274786629277,-2.0853216560756187,5.913267589987901,0.4153336519671811,2.3835075119739644,1.6199992198504e-06,504.56038056153034,12.08757566981053,10.349132135125084,11.16562871605281,8.346866552750667,5.716022143890803,5.716022143890803,3.8190845607500306,3.8190845607500306,2.6104529837953816,2.6104529837953816,1.7425280883198861,1.7425280883198861,-1.52,9943.99333995538,14.540679611650488,7.034601916294748,3.2439068615073854,112.94887545244218,15.787319034968565,5.749511833283905,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,12.407033161179976,6.06636706846161,25.098312165761808,24.194191260452058,18.313884533577358,4.736862953800049,28.9973443679446,0.0,4.9839785209472085,5.733667477162185,6.4208216229260096,25.516098957109016,30.462311845459517,0.0,5.749511833283905,15.787319034968565,5.687386274683562,5.749511833283905,12.407033161179976,25.183288874049893,0.0,0.0,6.4208216229260096,30.462311845459517,0.0,10.902924932081056,0.0,60.17,0.0,0.0,0.0,12.407033161179976,6.544756405912575,35.30540106888711,0.0,13.30664111289061,24.26546827384644,10.30076712495354,10.470530430962235,5.276783509700176,0.0,4.385997260015117,4.412174508692367,7.438216017888637,0.8340263605442177,7.895532801083396,2.730613110985135,1.5254677658100277,1.6678553319475937,0.3076923076923077,18,3,4,0,0,0,1,1,2,4,2,5,5,0,0,0,2,2.4259,77.70410000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,COC1=CC(=C2C(=C1)C=CC=N2)NCCCN.Cl -100,5.481066546989166,5.481066546989166,0.6828666698160746,0.6828666698160746,0.7726583505457045,231.29899999999998,214.16299999999998,231.137162164,90,0,0.12117757178521198,-0.49666244601762527,0.49666244601762527,0.12117757178521198,1.411764705882353,2.2941176470588234,3.0588235294117645,16.46534000529558,10.148496962896237,2.0423142588260768,-2.1035351670637166,2.2692673134026613,-2.08532163048669,5.913124350808792,0.41533367472971666,2.3835075119739644,2.362896376328181,498.9885988368245,12.08757566981053,9.94088384466122,9.94088384466122,8.346866552750667,5.716022143890803,5.716022143890803,3.8190845607500306,3.8190845607500306,2.6104529837953816,2.6104529837953816,1.7425280883198861,1.7425280883198861,-1.81,9943.99333995538,11.668871767129145,5.498067572632696,2.65338124425788,100.79578219989276,15.787319034968565,5.749511833283905,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,6.06636706846161,25.098312165761808,24.194191260452058,18.313884533577358,4.736862953800049,16.59031120676462,0.0,4.9839785209472085,5.733667477162185,6.4208216229260096,25.516098957109016,30.462311845459517,0.0,5.749511833283905,15.787319034968565,5.687386274683562,5.749511833283905,0.0,25.183288874049893,0.0,0.0,6.4208216229260096,30.462311845459517,0.0,10.902924932081056,0.0,60.17,0.0,0.0,0.0,0.0,6.544756405912575,35.30540106888711,0.0,13.30664111289061,24.26546827384644,10.30076712495354,10.470530430962235,5.276783509700176,0.0,4.385997260015117,4.412174508692367,7.438216017888637,0.8340263605442177,7.895532801083396,2.730613110985135,1.5254677658100277,1.6678553319475937,0.3076923076923077,17,3,4,0,0,0,1,1,2,4,2,4,5,0,0,0,2,2.0040999999999993,70.45610000000002,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,COC1=CC(=C2C(=C1)C=CC=N2)NCCCN -101,5.994379353138221,5.994379353138221,0.0,0.0,0.632766124445872,437.62600000000015,415.44999999999993,435.020550724,138,0,0.07370490569736128,-0.4115095219374226,0.4115095219374226,0.07370490569736128,1.0,1.6666666666666667,2.2916666666666665,35.49800332499252,10.161361886339044,2.0497368509554876,-2.202330661942502,2.2359080977507233,-2.3211450978379546,6.30897576483018,0.3194250576300267,2.4720146314804428,0.0,582.0381207904029,15.07913950137325,12.97420922402274,16.874989223933557,10.24071340286802,6.867589436111123,8.314598876770047,4.666365402614972,5.858730129105412,3.249741030153623,3.8228998348327674,2.19853701726255,2.842972016037604,-0.19999999999999962,61219.44234861316,26.03356619813147,14.020330210651624,7.787977275729954,169.528802786528,10.792980439887694,0.0,0.0,0.0,0.0,0.0,9.883888251797686,0.0,0.0,48.015946102824984,11.600939890232516,24.26546827384644,60.23211988809374,5.516700717616262,5.476191835881363,76.20719719982212,0.0,9.883888251797686,0.0,0.0,43.255821117597314,35.48494515920084,0.0,0.0,5.316788604006331,5.687386274683562,0.0,59.616885993057494,53.29911260127003,0.0,0.0,0.0,30.462311845459517,5.022633313741326,10.902924932081056,0.0,59.660000000000004,0.0,0.0,0.0,30.290258158241315,16.782640203682003,42.769336830414915,0.0,6.196843571613076,24.26546827384644,15.200676855804018,34.802819670697545,0.0,17.58426376784346,6.578303608301804,5.21264463540152,1.957626028806585,1.2372531575634031,7.713672367239587,1.787986111111111,3.428250323732527,0.0,0.4,24,3,4,0,0,0,1,1,2,3,1,9,8,0,0,0,2,4.098600000000005,111.23250000000002,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C=CN=C2C=C1Cl)NCCN(CCCl)CCCl.O.Cl.Cl -102,5.994379353138221,5.994379353138221,0.6186265787817016,0.6186265787817016,0.73003103718111,346.6890000000001,328.54499999999996,345.056630616,114,0,0.07370490569736128,-0.38316635105219726,0.38316635105219726,0.07370490569736128,1.0476190476190477,1.8095238095238095,2.5238095238095237,35.49785428061255,10.16136188661034,2.049713230421109,-2.202330588348502,2.235886151513588,-2.3211450631053268,6.308957506058921,0.31942505782856817,2.4720146314804428,1.9963664794240468,571.0924396237225,15.07913950137325,11.657712643095014,13.925499481150379,10.24071340286802,6.867589436111123,8.314598876770047,4.666365402614972,5.858730129105412,3.249741030153623,3.8228998348327674,2.19853701726255,2.842972016037604,-0.7399999999999995,61219.44234861316,16.62744370863272,8.641838107967137,4.888359623482938,139.74186285301477,5.316788604006331,0.0,0.0,0.0,0.0,0.0,9.883888251797686,0.0,0.0,23.20187978046503,11.600939890232516,24.26546827384644,60.23211988809374,5.516700717616262,0.0,51.39313087746217,0.0,9.883888251797686,0.0,0.0,43.255821117597314,35.48494515920084,0.0,0.0,5.316788604006331,5.687386274683562,0.0,34.802819670697545,47.822920765388666,0.0,0.0,0.0,30.462311845459517,5.022633313741326,10.902924932081056,0.0,28.160000000000004,0.0,0.0,0.0,0.0,16.782640203682003,42.769336830414915,0.0,6.196843571613076,24.26546827384644,15.200676855804018,34.802819670697545,0.0,17.58426376784346,6.578303608301804,5.21264463540152,1.957626028806585,1.2372531575634031,7.713672367239587,1.787986111111111,3.428250323732527,0.0,0.4,21,1,3,0,0,0,1,1,2,3,1,6,8,0,0,0,2,4.0797000000000025,93.12270000000004,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C=CN=C2C=C1Cl)NCCN(CCCl)CCCl -103,10.186284249811035,10.186284249811035,0.0,-4.159630368865654,0.2825937109053722,232.177,222.097,232.00474408999997,70,0,1.0,-0.7703636363913832,1.0,0.7703636363913832,1.6153846153846154,2.230769230769231,2.6923076923076925,,,,,,,,,1.9426157775298116,0.0,204.44640457494808,9.449747468305834,7.394812782637654,11.105736554565295,5.560660171779822,3.32066466162978,6.488905160840068,1.9598932451422275,5.722373778207879,0.9468502372596652,3.1864253838950862,0.5024628054896594,1.9348321708282104,0.9500000000000001,304.9906770721804,16.382415398890075,9.502921981988925,15.683819853034015,103.47796354242831,15.103611809511282,0.0,6.797627491547048,0.0,0.0,29.557286032607934,4.565048284931329,0.0,5.261891554738487,0.0,11.38172479611316,0.0,25.26318804149795,6.069221312792274,43.909157523044215,18.17935228766021,5.261891554738487,5.316788604006331,0.0,6.4208216229260096,18.842366418571938,0.0,0.0,6.069221312792274,39.76748623936674,0.0,0.0,18.17935228766021,23.735778021324414,4.565048284931329,11.33111286753076,6.4208216229260096,0.0,0.0,0.0,0.0,96.18,6.797627491547048,9.458459887683805,0.0,29.557286032607934,36.64491283761111,0.0,0.0,0.0,6.069221312792274,5.316788604006331,10.155303157490962,10.186284249811035,0.5017533541194252,18.489467435122197,10.966764289563564,0.0,0.29435153691106075,1.939649037855883,0.4016144652305367,-3.140995479724813,0.0,0.8,13,2,5,0,0,0,0,0,0,5,2,8,6,0,0,0,0,-3.312419999999998,45.38300000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,C(CNCCSP(=O)(O)[O-])C#N.[Na+] -104,10.297395360922145,10.297395360922145,0.35685153691106075,-3.9096303688656544,0.4314090042741588,210.195,199.107,210.02279984199998,70,0,0.38352836864971207,-0.31655612805319816,0.38352836864971207,0.31655612805319816,1.5,2.1666666666666665,2.6666666666666665,32.73582411985595,10.455209234435527,2.1129529620728222,-2.0242064676255747,2.4907026124718663,-2.1729168711303717,8.540803139067524,0.39663388819205436,1.9426157775298116,3.1278289387524163,199.36023824776774,9.449747468305834,6.433778087673749,8.14470185960139,5.560660171779822,3.3380904757947247,6.541182603334902,1.9819144238350057,5.831121667342892,0.9518806365091548,3.2316989771404923,0.5060198349110492,1.9668454356207188,-0.04999999999999996,304.9906770721804,11.95,6.464288695755877,9.949999999999998,75.06456391971638,15.103611809511282,0.0,0.0,0.0,0.0,6.797627491547048,0.0,4.565048284931329,5.261891554738487,0.0,0.0,11.38172479611316,25.26318804149795,6.069221312792274,14.351871490436281,18.17935228766021,5.261891554738487,5.316788604006331,0.0,6.4208216229260096,18.842366418571938,0.0,0.0,6.069221312792274,5.316788604006331,0.0,0.0,18.17935228766021,28.62918962407689,4.565048284931329,11.33111286753076,6.4208216229260096,0.0,0.0,0.0,0.0,93.35,6.797627491547048,4.565048284931329,0.0,0.0,36.64491283761111,0.0,0.0,0.0,6.069221312792274,5.316788604006331,15.048714760243437,10.297395360922145,0.6128644652305364,16.828588592844547,11.004542067341339,0.0,0.35685153691106075,1.9519947168682288,0.4172394652305367,-2.8305873164595066,0.0,0.8,12,3,5,0,0,0,0,0,0,4,3,7,6,0,0,0,0,0.31558,47.60180000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,C(CNCCSP(=O)(O)O)C#N -105,10.456141509123423,10.456141509123423,0.0,-3.873317110014516,0.33024483906591956,274.32300000000004,251.13899999999995,274.111614846,100,0,0.38352836863083356,-0.4115095219374226,0.4115095219374226,0.38352836863083356,1.125,1.75,2.3125,32.73582462237586,10.17262190063921,2.1134154798845457,-2.047483272353514,2.4907882183942007,-2.178571382733756,8.540805752097661,0.39662230264520526,2.135719264797322,0.0,190.87712379549453,11.571067811865477,9.392341886109609,11.10326565803725,7.060660171779822,5.169178577915335,8.372270705455511,3.2766892377944954,7.12589648130238,1.8459780781627328,4.125796418794071,1.1096207457159162,2.5704463464255856,0.38000000000000006,1420.2533110902193,18.737377055522558,11.853492048583622,16.796926566117108,100.58745470686459,26.31347112255483,0.0,0.0,0.0,0.0,6.797627491547048,0.0,4.565048284931329,0.0,0.0,12.841643245852019,37.31288085379033,12.297610012659364,0.0,19.828063326317643,18.17935228766021,0.0,5.316788604006331,5.733667477162185,25.683286491704038,25.387122824484514,0.0,0.0,0.0,11.050456081168516,0.0,0.0,18.17935228766021,40.65013786587083,4.565048284931329,0.0,25.683286491704038,0.0,0.0,0.0,0.0,127.08,6.797627491547048,4.565048284931329,0.0,5.476191835881363,23.679334808772524,38.77279930352919,0.0,0.0,0.0,5.316788604006331,15.520490682667134,10.456141509123423,0.6931273520784704,17.103828755211747,3.139470663265306,5.357464187636619,0.45146604938271606,0.0,4.499884655140413,-1.5624942829498054,0.0,1.0,16,7,6,0,0,0,0,0,0,4,4,8,10,0,0,0,0,0.09630000000000016,68.50800000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,C(CCCNCCSP(=O)(O)O)CCN.O -106,10.42102891872237,10.42102891872237,0.0,-3.871794625064001,0.33294450461081637,260.29600000000005,239.12799999999996,260.095964782,94,0,0.38352836863083356,-0.4115095219374226,0.4115095219374226,0.38352836863083356,1.2,1.8666666666666667,2.4,32.73582450171714,10.222090996148877,2.1132914569573904,-2.0447452090037608,2.490766881462198,-2.180514273950623,8.540804985727895,0.39662195885975793,2.0773445199258935,0.0,178.3731199905808,10.86396103067893,8.68523510492306,10.3961588768507,6.560660171779822,4.669178577915335,7.872270705455512,2.923135847201222,6.772343090709105,1.5959780781627328,3.8757964187940708,0.9328440504192792,2.393669651128949,0.38,853.7885976895423,17.764863739244486,10.88324590224922,17.018279471585522,94.22251259246798,26.31347112255483,0.0,0.0,0.0,0.0,6.797627491547048,0.0,4.565048284931329,0.0,0.0,6.4208216229260096,37.31288085379033,12.297610012659364,0.0,19.828063326317643,18.17935228766021,0.0,5.316788604006331,5.733667477162185,19.26246486877803,25.387122824484514,0.0,0.0,0.0,11.050456081168516,0.0,0.0,18.17935228766021,40.65013786587083,4.565048284931329,0.0,19.26246486877803,0.0,0.0,0.0,0.0,127.08,6.797627491547048,4.565048284931329,0.0,5.476191835881363,23.679334808772524,32.35197768060318,0.0,0.0,0.0,5.316788604006331,15.520490682667134,10.42102891872237,0.6860336881666245,17.04543789393627,3.1118877551020407,5.328467087516059,0.44560185185185186,0.0,3.21411236999944,-1.61368067640577,0.0,1.0,15,7,6,0,0,0,0,0,0,4,4,8,9,0,0,0,0,-0.2937999999999997,63.89100000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,C(CCN)CCNCCSP(=O)(O)O.O -107,10.42102891872237,10.42102891872237,0.44560185185185186,-3.871794625064001,0.347826557296869,242.281,223.12899999999996,242.08540009799998,86,0,0.38352836863083356,-0.3304734972730375,0.38352836863083356,0.3304734972730375,1.2142857142857142,1.9285714285714286,2.5,32.73582436672849,10.222090996974119,2.1132884184796072,-2.04474515402963,2.4907648973906005,-2.1805142729636575,8.540804584629583,0.3966269497392648,2.0773445199258935,3.0315199928888217,176.31784246309599,10.86396103067893,8.18523510492306,9.8961588768507,6.560660171779822,4.669178577915335,7.872270705455512,2.923135847201222,6.772343090709105,1.5959780781627328,3.8757964187940708,0.9328440504192792,2.393669651128949,0.42,853.7885976895423,14.420000000000002,8.706166331057245,12.42,88.7417591640536,20.837279286673468,0.0,0.0,0.0,0.0,6.797627491547048,0.0,4.565048284931329,0.0,0.0,6.4208216229260096,37.31288085379033,12.297610012659364,0.0,14.351871490436281,18.17935228766021,0.0,5.316788604006331,5.733667477162185,19.26246486877803,25.387122824484514,0.0,0.0,0.0,11.050456081168516,0.0,0.0,18.17935228766021,35.173946029989466,4.565048284931329,0.0,19.26246486877803,0.0,0.0,0.0,0.0,95.58,6.797627491547048,4.565048284931329,0.0,0.0,23.679334808772524,32.35197768060318,0.0,0.0,0.0,5.316788604006331,15.520490682667134,10.42102891872237,0.6860336881666245,17.04543789393627,3.1118877551020407,5.328467087516059,0.44560185185185186,0.0,3.21411236999944,-1.61368067640577,0.0,1.0,14,5,5,0,0,0,0,0,0,4,4,7,9,0,0,0,0,0.5309000000000001,60.277200000000036,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,C(CCN)CCNCCSP(=O)(O)O -108,10.386904042876717,10.386904042876717,0.0,-3.85817203553232,0.06807623663392962,546.5830000000003,502.2310000000002,546.1923234879998,200,0,0.38348271276210966,-0.4115095219374226,0.4115095219374226,0.38348271276210966,0.5806451612903226,0.8387096774193549,1.064516129032258,32.73808607761343,10.38532077042513,2.1211050132547458,-2.0377712269197277,2.501517622387956,-2.1917458797874914,8.54376600616285,0.39447732337424785,2.516698451240459,-6.399999826592598e-08,372.74138791217547,20.313708498984763,17.456256647473026,20.878104191328305,12.121320343559642,8.33835715583067,14.744541410911022,5.139164913215897,12.837579400231665,2.6300605362816225,7.358799196270059,1.4653960728384567,4.6895460899062185,0.6399999999999997,162367.31728022947,48.92519775678867,32.817019287787524,58.99502674118142,190.7889234814822,69.05551775275376,0.0,0.0,0.0,0.0,13.595254983094096,0.0,9.130096569862658,0.0,0.0,0.0,87.71527451940582,11.505707213493578,0.0,56.08470216027939,36.35870457532042,0.0,10.633577208012662,11.46733495432437,25.683286491704038,50.77424564896903,0.0,0.0,0.0,22.100912162337032,0.0,0.0,36.35870457532042,97.72885123938576,9.130096569862658,0.0,25.683286491704038,0.0,0.0,0.0,0.0,348.65999999999997,13.595254983094096,9.130096569862658,0.0,27.380959179406815,47.35866961754505,51.86231211535434,0.0,0.0,0.0,10.633577208012662,31.04098136533427,20.773808085753434,1.398672314604854,33.982154062267696,6.252525825144873,10.558794612707853,0.9720293209876543,0.0,3.4007619205089443,-3.0609683641975307,0.0,1.0,31,20,15,0,0,0,0,0,0,8,8,19,16,0,0,0,0,-3.8418999999999963,129.38940000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,C(CN)CNCCCSP(=O)(O)O.C(CN)CNCCCSP(=O)(O)O.O.O.O.O.O -109,12.648920382968,12.648920382968,0.0,-0.7538756613756605,0.07392740489598719,1012.8679999999998,992.7079999999996,1010.80838522,265,1,2.0,-0.8708656496028755,2.0,0.8708656496028755,0.5471698113207547,0.9245283018867925,1.3396226415094339,,,,,,,,,3.169122304907484,1.7798941166886169e-07,2546.632447781967,36.517568132269645,26.70429155419029,33.4727978050182,25.1171012961276,15.39398536719557,18.307412604390343,11.245960299372884,14.326270610166299,8.086176520635162,10.718019013288739,5.570243118606689,7.348118255359036,-4.240519480519478,538467119906.48975,38.482930085306435,16.414751644149376,7.727634362172753,349.36878634041,19.68678069728151,11.033401435232523,11.49902366656781,0.0,0.0,29.007288728309355,9.967957041894417,9.589074368143644,0.0,0.0,95.36457413164895,115.2575746596882,40.3517667417692,11.126902983393991,46.344533217830815,123.67297833252613,0.0,9.967957041894417,0.0,0.0,0.0,149.90082852854258,0.0,22.99804733313562,19.68678069728151,0.0,22.99804733313562,68.38362103460115,21.906567617798114,17.068678152405656,7.140364542130793,20.715977351537635,121.58829437553518,10.045266627482652,43.3507467220213,0.0,124.5,23.43763424247151,19.802129157825057,0.0,38.240847763282304,44.077321959659514,17.912812971060383,12.13273413692322,60.924623690919034,48.53093654769288,55.14969829603053,32.67560568806513,12.9592853164886,16.7032930535289,33.882686113268555,29.36251434667803,0.9229929873183851,-1.9932325270849047,31.704701303570808,3.2533149617871837,0.0,0.0,0.0,53,0,8,0,0,0,6,2,8,8,0,13,4,0,0,0,8,9.87509999999999,215.6449999999997,0,0,0,0,0,2,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,4,0,0,0,2,2,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=C(C(=C2Cl)[O-])C(=O)OC3=C4C(=C(C=C3)I)C=CC=N4.C1=CC=C2C(=C1)C=C(C(=C2Cl)[O-])C(=O)OC3=C4C(=C(C=C3)I)C=CC=N4.[Cu+2] -110,12.688920382968002,12.688920382968002,0.010491780045351673,-0.6913756613756605,0.23387899068919274,475.669,464.5810000000001,474.9472188920001,128,0,0.34696929830093637,-0.5054527126767995,0.5054527126767995,0.34696929830093637,1.0769230769230769,1.8461538461538463,2.6923076923076925,126.91270443951608,10.057386181523361,2.1983830301281055,-2.1102400320615544,2.3624620896877775,-2.0952883440495658,14.1119790695186,0.0733622731177305,2.6681230587410307,1.79523728464782,1176.4877645167269,18.258784066134826,13.240355409842357,16.153782647037133,12.558550648063802,7.716475336115831,9.173188954713218,5.642462802204495,7.182617957601206,4.062135619160424,5.3854206159790134,2.7971579279981107,3.6860954963742834,-2.379999999999999,1099805.6610591703,17.054892730196702,6.735580600255685,2.8674330159817862,167.07082191404643,9.843390348640755,16.829664042597162,5.749511833283905,0.0,0.0,5.969305287951849,4.9839785209472085,4.794537184071822,0.0,0.0,41.932775232540564,52.24256311537929,20.539474271608064,5.022633313741326,14.637927532712578,61.83648916626307,0.0,4.9839785209472085,0.0,0.0,0.0,74.95041426427129,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,34.191810517300574,16.059811203739763,0.0,3.5701822710653963,10.357988675768818,60.794147187767564,5.022633313741326,21.67537336101065,0.0,59.42,5.969305287951849,9.901064578912528,0.0,16.335596638722226,16.65243676536496,14.342630699994988,0.0,24.395944776997908,36.39820241076966,27.574849148015264,16.337802844032566,6.531988337256646,8.424146526764451,16.99696805663428,12.779801202061618,0.5930157680356098,-0.6563384857646748,16.089193212883917,1.6390031599059376,0.0,0.0,0.0,26,1,4,0,0,0,3,1,4,4,1,6,2,0,0,0,4,5.570800000000003,110.04129999999999,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,1,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=C(C(=C2Cl)O)C(=O)OC3=C4C(=C(C=C3)I)C=CC=N4 -111,12.54549638605442,12.54549638605442,0.0,-0.689788359788359,0.09779144622449909,849.9780000000001,827.8019999999999,846.9140581239999,253,1,2.0,-0.8718630736729647,2.0,0.8718630736729647,0.49019607843137253,0.9019607843137255,1.3333333333333333,,,,,,,,,3.1170457539526137,1.7230768623451694e-07,2425.8089268860554,34.77708115626349,26.103063146551087,30.21670800121885,24.228387081459257,15.158755304278182,16.744751843392887,11.121259684988491,12.952610742571869,7.837989029660318,8.8244923070944,5.441236952262489,6.198821347498645,-5.3205194805194775,212700900131.81192,35.50365601860778,15.284824895553374,7.719319894402769,317.9736728558421,19.68678069728151,11.033401435232523,11.49902366656781,0.0,0.0,29.007288728309355,9.967957041894417,9.589074368143644,0.0,0.0,104.02258214708262,82.2085675424753,32.11157460382057,11.126902983393991,46.3445332178308,87.14924509382368,0.0,9.967957041894417,0.0,0.0,0.0,153.7933705275172,0.0,22.99804733313562,19.68678069728151,0.0,22.99804733313562,31.859887795898697,21.906567617798114,17.068678152405656,0.0,20.715977351537635,142.66646754412324,0.0,43.3507467220213,0.0,124.50000000000001,11.938610575903699,19.802129157825057,0.0,39.69460480236746,22.532425101800335,41.262784318453605,12.13273413692322,48.791889553995816,72.79640482153933,41.827844837793116,9.473725907600098,12.664088647026507,6.781770235737969,33.59158852642934,29.41506696330966,1.1534570000839857,-1.4539147140337594,35.08554363490517,3.2623997065411205,0.0,0.0,0.0,51,0,8,0,0,0,6,2,8,8,0,11,4,0,0,0,8,8.8841,195.59099999999967,0,0,0,0,0,2,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,4,0,0,0,2,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C(=C1)OC(=O)C3=C(C=C4C=CC(=CC4=C3)Br)[O-])N=CC=C2.C1=CC2=C(C(=C1)OC(=O)C3=C(C=C4C=CC(=CC4=C3)Br)[O-])N=CC=C2.[Cu+2] -112,12.716885274943309,12.716885274943309,0.07908257747543512,-0.6497883597883589,0.2939045428834654,473.12,462.03200000000004,470.91056741200003,128,0,0.34695512537653467,-0.5058344112123501,0.5058344112123501,0.34695512537653467,1.0,1.8076923076923077,2.6538461538461537,79.91976174041324,10.059193811436993,2.1953243876847828,-2.1098383504055684,2.3725555072824656,-2.09385136991658,9.105582908326754,0.07335030825745312,2.644552941938933,1.7961122381148085,1169.237764516727,18.258784066134826,13.240355409842357,16.412348488071764,12.541713895658194,7.710492271972124,9.29648881108683,5.672963872673643,7.381637671022685,4.0312125119677,5.32720197133833,2.7915702520596124,3.7450319349288033,-2.4399999999999986,1044434.4497834784,16.99798083901873,6.700759681061956,2.952368092194094,165.24081277740387,9.843390348640755,16.829664042597162,5.749511833283905,0.0,0.0,5.969305287951849,4.9839785209472085,4.794537184071822,0.0,0.0,40.19541217179579,57.03422766918699,16.055787301910286,4.472719515832414,14.637927532712576,59.5045664448612,0.0,4.9839785209472085,0.0,0.0,0.0,75.3030377111294,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,31.859887795898697,16.059811203739763,0.0,0.0,10.357988675768818,69.7395862194324,0.0,21.67537336101065,0.0,59.42,5.969305287951849,9.901064578912528,0.0,11.3129633249809,15.73893206673258,20.631392159226802,0.0,24.395944776997908,36.39820241076966,36.843866316845904,4.736862953800049,6.859392049640742,6.780047503987089,16.99110290518998,12.916128950706646,0.667452115877216,-0.45906620055429426,16.271448583198932,1.6401607586203546,0.0,0.0,0.0,26,1,4,0,0,0,3,1,4,4,1,6,2,0,0,0,4,5.837800000000003,107.7143,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,1,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C(=C1)OC(=O)C3=C(C(=C4C=CC(=CC4=C3)Br)Br)O)N=CC=C2 -113,12.464787414965986,12.464787414965986,0.0,-0.5731424792139068,0.10654359009103823,692.1860000000001,667.9940000000001,691.0930339879999,241,1,2.0,-0.8720161134485115,2.0,0.8720161134485115,0.46938775510204084,0.8571428571428571,1.3061224489795917,,,,,,,,,3.120079513343138,1.6662856570395448e-07,2316.1741730523813,33.03659418025733,25.501834738911885,26.44348651535024,23.440693381224545,14.959423626223035,14.959423626223035,10.83261579550787,10.83261579550787,7.7158090206549295,7.7158090206549295,5.421339220730707,5.421339220730707,-6.280519480519478,108772579527.05482,32.65219132396916,14.230988401464495,6.892610107681175,290.2385776445593,19.68678069728151,11.033401435232523,11.49902366656781,0.0,0.0,29.007288728309355,9.967957041894417,9.589074368143644,0.0,11.49902366656781,97.06187309538579,57.94309926862884,23.166135572155746,11.126902983393991,46.344533217830815,55.289357297924994,0.0,9.967957041894417,0.0,0.0,0.0,156.98066563277558,0.0,22.99804733313562,19.68678069728151,0.0,22.99804733313562,0.0,21.906567617798114,17.068678152405656,0.0,20.715977351537635,145.85376264938162,0.0,43.3507467220213,0.0,124.5,11.938610575903699,19.802129157825057,0.0,39.69460480236746,44.077321959659514,10.772448428929591,12.13273413692322,85.19009196476549,48.53093654769288,9.967957041894417,9.473725907600098,10.954601757369614,0.0,33.44241747857188,28.657894240800083,1.672444990341817,-0.794799172755519,38.44553006487259,3.288577307466196,0.0,0.0,0.0,49,0,8,0,0,0,6,2,8,8,0,9,4,0,0,0,8,7.359100000000005,180.19099999999966,0,0,0,0,0,2,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,4,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=C(C=C2[O-])C(=O)OC3=CC=CC4=C3N=CC=C4.C1=CC=C2C(=C1)C=C(C=C2[O-])C(=O)OC3=CC=CC4=C3N=CC=C4.[Cu+2] -114,12.492565192743763,12.492565192743763,0.05193956286218193,-0.5331424792139068,0.4420933142399586,315.328,302.224,315.08954327600003,116,0,0.34326013249991044,-0.507284097775211,0.507284097775211,0.34326013249991044,0.9166666666666666,1.7083333333333333,2.625,16.536467412074938,10.060411301085844,2.136926443353489,-2.0839297522785256,2.2807582090868617,-2.085935643081389,5.996315446477611,0.07362745275963478,2.6181709522235628,1.7373720304060032,1067.3157953626758,16.518297090128677,12.639127002203155,12.639127002203155,11.720346690612276,7.4991944656295635,7.4991944656295635,5.437297538688784,5.437297538688784,3.8740234881328037,3.8740234881328037,2.725600063878239,2.725600063878239,-3.399999999999999,488849.1711734703,14.208733122665903,5.664085001169435,2.439302951785806,137.50571756612118,9.843390348640755,11.266212550900168,5.749511833283905,0.0,0.0,5.969305287951849,4.9839785209472085,4.794537184071822,0.0,0.0,42.46456947923127,29.651692488311234,16.969292000542666,5.563451491696996,14.637927532712578,27.644678648962497,0.0,4.9839785209472085,0.0,0.0,0.0,78.49033281638779,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,16.059811203739763,0.0,0.0,10.357988675768818,72.9268813246908,0.0,21.67537336101065,0.0,59.42,5.969305287951849,9.901064578912528,0.0,5.749511833283905,22.215888257061955,10.772448428929591,6.06636706846161,24.395944776997908,42.46456947923127,4.9839785209472085,4.736862953800049,5.505078656462585,0.0,16.76133219607606,12.484888691855684,0.9143474951709085,-0.08699142311245334,19.60038906314745,1.654288653733098,0.0,0.0,0.0,24,1,4,0,0,0,3,1,4,4,1,4,2,0,0,0,4,4.312800000000003,92.31430000000002,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=C(C=C2O)C(=O)OC3=CC=CC4=C3N=CC=C4 -115,12.512287414965986,12.512287414965986,0.10472605400184753,-0.6144387755102036,0.4420933142399586,315.328,302.22400000000005,315.08954327600003,116,0,0.34691121212804055,-0.5070289535654431,0.5070289535654431,0.34691121212804055,0.875,1.5833333333333333,2.4166666666666665,16.53704920658049,10.060849816249128,2.1603757336382463,-2.0889336541252517,2.2804573456436428,-2.089861199650829,6.001881740063021,0.0733648065514353,2.61130591842249,1.7483024050090856,1067.3157953626758,16.518297090128677,12.639127002203155,12.639127002203155,11.720346690612276,7.4991944656295635,7.4991944656295635,5.437297538688784,5.437297538688784,3.8822906917672455,3.8822906917672455,2.70519671822125,2.70519671822125,-3.399999999999999,483817.53795348207,14.208733122665903,5.664085001169435,2.439302951785806,137.50571756612118,9.843390348640755,16.829664042597162,5.749511833283905,0.0,0.0,5.969305287951849,4.9839785209472085,4.794537184071822,0.0,0.0,42.46456947923127,35.03791670277603,11.583067786077873,0.0,14.637927532712576,27.644678648962497,0.0,4.9839785209472085,0.0,0.0,0.0,78.49033281638779,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,16.059811203739763,0.0,0.0,10.357988675768818,72.9268813246908,0.0,21.67537336101065,0.0,59.42,5.969305287951849,9.901064578912528,0.0,11.3129633249809,11.266212550900168,16.158672643394386,0.0,30.462311845459517,42.46456947923127,4.9839785209472085,4.736862953800049,5.482023100907029,0.0,16.772810843090426,12.753048559184922,0.7317251406735541,-0.35281425841941627,19.800540903217218,1.6459990446796002,0.0,0.0,0.0,24,1,4,0,0,0,3,1,4,4,1,4,2,0,0,0,4,4.312800000000004,92.31430000000002,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C=C(C(=CC2=C1)C(=O)OC3=CC=CC4=C3N=CC=C4)O -116,12.028599300831443,12.028599300831443,0.0,-0.6724508692365834,0.1583549748690115,592.0660000000004,571.9060000000004,591.06173386,205,1,2.0,-0.8718771883471724,2.0,0.8718771883471724,0.5121951219512195,0.9024390243902439,1.3170731707317074,,,,,,,,,2.98165390602785,1.8438094688211658e-07,1697.6001343698308,27.898765978752643,21.19243366215338,22.134085438591736,19.50804039084698,12.150022549464532,12.150022549464532,8.433898321272329,8.433898321272329,5.8106537119339,5.8106537119339,3.897405909822228,3.897405909822228,-5.240519480519478,1408434183.1051044,28.75953502975461,13.211318073954269,6.674438567867054,244.87524858108895,19.68678069728151,11.033401435232523,11.49902366656781,0.0,0.0,29.007288728309355,9.967957041894417,9.589074368143644,0.0,0.0,84.29542848810715,36.39820241076966,23.166135572155746,11.126902983393991,46.344533217830815,33.74446044006581,0.0,9.967957041894417,0.0,0.0,0.0,132.71519735892917,0.0,22.99804733313562,19.68678069728151,0.0,22.99804733313562,0.0,21.906567617798114,17.068678152405656,0.0,20.715977351537635,121.58829437553518,0.0,21.805849864162113,0.0,124.5,11.938610575903699,19.802129157825057,0.0,39.69460480236746,22.532425101800335,10.772448428929591,24.26546827384644,73.05735782784225,24.26546827384644,9.967957041894417,9.473725907600098,10.586203703703704,0.0,32.44712805492567,24.933405034853447,1.2077116402116417,-1.3688852145796582,29.94202716889225,3.2524096119929453,0.0,0.0,0.0,41,0,8,0,0,0,4,2,6,8,0,9,4,0,0,0,6,5.052700000000004,145.17899999999977,0,0,0,0,0,2,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C(=C1)C(=O)OC2=CC=CC3=C2N=CC=C3)[O-].C1=CC=C(C(=C1)C(=O)OC2=CC=CC3=C2N=CC=C3)[O-].[Cu+2] -117,10.959894179894182,10.959894179894182,0.0,-0.35423044217687116,0.8604680126697853,323.864,297.65599999999995,323.16520675199996,122,0,0.11867792440157415,-0.4967572060692228,0.4967572060692228,0.11867792440157415,1.2727272727272727,2.090909090909091,2.8636363636363638,35.45300101495931,9.515284950885894,2.556819202599942,-2.5939965508865273,2.5800049890590144,-2.608189368325378,5.853040096704988,-0.06797802174206707,2.5294509299188155,1.4399991109005673e-06,564.0181796755677,14.61251969619286,13.417666074184686,14.234162655112412,10.17066906985568,8.2396174559262,8.2396174559262,7.127632581330281,7.127632581330281,6.368630975727968,6.368630975727968,5.372130588818893,5.372130588818893,-0.77,98906.59026168552,16.100647434580065,5.699250987857884,2.0212333459073437,138.61392093612426,14.743300079491233,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,18.90801031431363,62.03243642384639,11.45683129854474,13.213763929025836,9.843390348640755,12.407033161179976,0.0,4.899909730850478,5.917906046161393,49.66490580092309,20.702225929867296,29.32600418877882,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,12.407033161179976,36.75050388470645,5.41499046939678,5.917906046161393,49.33497748577234,18.19910120538483,0.0,0.0,0.0,32.7,0.0,5.106527394840706,0.0,23.92599001832506,11.959746875309353,17.857719730893475,37.667559606327046,7.109797541277533,6.06636706846161,24.080315850450887,4.736862953800049,5.458667091836735,0.0,2.3949161470143614,10.959894179894182,2.7984490740740746,1.5246598639455784,6.590776880196523,6.01841120244394,1.092139314058957,3.912086246535651,0.6666666666666666,22,1,3,2,1,3,1,0,1,3,1,4,1,1,1,2,4,3.2961000000000027,89.87280000000005,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC23CCCCC2C1C(C4=C3C=C(C=C4)OC)O.Cl -118,13.384993207950458,13.384993207950458,0.1338634311749387,-0.8942277651801469,0.800543459022363,335.76200000000006,320.6420000000001,335.07244924,120,0,0.328188861012139,-0.4674784298706175,0.4674784298706175,0.328188861012139,1.173913043478261,1.826086956521739,2.391304347826087,35.49569186262123,10.115482436740791,2.2893373240642676,-2.275320898296805,2.2581693142626564,-2.4374545275844,6.307409731541624,-0.1411883907061746,2.575820008138641,2.4887313311616253,721.0333484678116,16.982763184195935,12.624039835616637,13.37996878163509,10.951596160381715,6.8687405624359865,7.246705035445214,4.838725183371394,5.245925310112001,3.350488462442271,3.6401349241068353,2.1474125347111417,2.3221956960283117,-2.3999999999999995,136745.13259206418,16.961796982167353,7.24167627835448,3.6832342449464925,137.97843262714974,4.736862953800049,11.859061670193856,0.0,0.0,5.907179729351506,5.969305287951849,9.694446914922299,9.184952231746642,0.0,0.0,29.800041095617345,37.255572541998674,11.250837766380558,12.13243085501886,18.716352369618512,29.16481118221943,0.0,0.0,0.0,12.965578028838586,12.009707272128011,64.9342421941771,0.0,0.0,4.899909730850478,10.077801322358383,0.0,11.600939890232516,25.028123387728847,9.53140013787187,5.817220841045895,17.28172587545944,48.53093654769288,5.022633313741326,0.0,0.0,46.61,23.73554668749721,13.979489415818463,0.0,5.022633313741326,11.250837766380558,6.06636706846161,31.066178608741854,30.33183534230805,0.0,0.0,16.337802844032566,18.099568982704803,5.797594928403459,25.90435200932225,-0.1338634311749387,0.7007903439153444,-1.6026377078609213,11.409212948792074,0.0,1.531681783824641,1.2377445865177348,0.17647058823529413,23,0,4,0,0,0,2,0,2,3,0,6,4,0,0,0,2,3.687400000000002,86.13950000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,1,1,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C(=O)OC)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2 -119,3.5236340458283104,3.5236340458283104,0.0,0.0,0.23955078107083833,471.281,442.049,469.07282212800004,138,0,0.1877560569012458,-1.0,1.0,0.1877560569012458,0.92,1.64,2.36,79.9050007005844,10.119406313807927,2.148836267850987,-2.229894716874329,2.2555165392336654,-2.997000000000001,6.0724336886231045,-0.8701644172459772,2.8678594399582757,1.5624992672920289e-06,818.7709850309337,16.449382989376332,15.649991658088865,18.821984736318274,10.955308359696609,8.655260743148464,8.655260743148464,7.628392343916368,7.628392343916368,4.676799650916212,4.676799650916212,3.384810607731284,3.384810607731284,-0.9099999999999999,185065.8375199475,22.131511000415113,9.15058012612765,5.283198092048774,171.71320048278665,43.4299110828944,6.544756405912575,11.890771566461538,0.0,0.0,0.0,0.0,4.567099647791355,0.0,0.0,18.19910120538483,18.90801031431363,30.313850823159303,38.590697286025204,43.01303220973854,21.805849864162113,0.0,4.9839785209472085,0.0,32.730958474381225,27.687772353944144,42.222606908769585,0.0,0.0,38.530001352043925,0.0,0.0,0.0,37.154781732585974,6.544756405912575,6.923737199690624,24.95639286362649,36.52867891392113,0.0,21.805849864162113,0.0,19.669999999999998,0.0,0.0,0.0,33.962901704252566,0.0,11.027787263607198,53.30699913370119,0.0,0.0,74.14651023038188,0.0,3.474234393624448,0.0,3.5236340458283104,2.702630336467819,3.835954632171714,0.0,10.802545344377782,6.081899960792908,4.609336659429101,6.80309796064125,0.45,25,1,3,0,0,0,1,2,3,0,1,5,6,0,0,0,3,-2.1984799999999938,97.48710000000005,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,1,0,3,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,2,0,CC1=[N+](C=CC2=C1C3=CC=CC=C3N2)CCCCC[N+](C)(C)C.[Br-].[Br-] -120,3.5236340458283104,3.5236340458283104,1.0629654971769802,1.0629654971769802,0.40584251910405994,311.473,282.241,311.23505076818003,122,0,0.1877560569012458,-0.35413061071615654,0.35413061071615654,0.1877560569012458,0.9565217391304348,1.7391304347826086,2.5217391304347827,15.271907403314254,10.1194063138864,2.1488247351972083,-2.229894389617586,2.255511339987646,-2.3710035833932577,6.072430822690363,-0.8701644131156234,2.8678594399582757,1.7432873932405855,808.7165052758769,16.449382989376332,14.894062712070411,14.894062712070411,10.955308359696609,8.655260743148464,8.655260743148464,7.628392343916368,7.628392343916368,4.676799650916212,4.676799650916212,3.384810607731284,3.384810607731284,-1.8699999999999999,185065.8375199475,16.004266748087698,6.324135090756639,3.5569721662260583,138.6877962578917,9.467009378641833,6.544756405912575,11.890771566461538,0.0,0.0,0.0,0.0,4.567099647791355,0.0,0.0,18.19910120538483,18.90801031431363,30.313850823159303,38.590697286025204,9.050130505485978,21.805849864162113,0.0,4.9839785209472085,0.0,32.730958474381225,27.687772353944144,42.222606908769585,0.0,0.0,4.567099647791355,0.0,0.0,0.0,37.154781732585974,6.544756405912575,6.923737199690624,24.95639286362649,36.52867891392113,0.0,21.805849864162113,0.0,19.669999999999998,0.0,0.0,0.0,0.0,0.0,11.027787263607198,53.30699913370119,0.0,0.0,74.14651023038188,0.0,3.474234393624448,0.0,3.5236340458283104,2.702630336467819,3.835954632171714,0.0,10.802545344377782,6.081899960792908,4.609336659429101,6.80309796064125,0.45,23,1,3,0,0,0,1,2,3,0,1,3,6,0,0,0,3,3.7935200000000027,97.48710000000005,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,2,0,CC1=[N+](C=CC2=C1C3=CC=CC=C3N2)CCCCC[N+](C)(C)C -121,4.8074756708238855,4.8074756708238855,0.0,0.0,0.5535268488813803,443.2269999999999,418.02699999999993,441.04152200000004,126,0,0.09078401377121836,-1.0,1.0,0.09078401377121836,1.0869565217391304,1.7826086956521738,2.4782608695652173,79.90500064001489,10.080691655719813,2.1535910476008486,-2.2406757433086497,2.3239866777190095,-2.996004918644392,8.927005762368516,-0.8701727529941159,2.7959780365625346,1.3224995263918447e-06,743.8266939638506,15.035169427003234,14.213275508670364,17.512344100880846,9.955308359696609,7.602474338648422,7.602474338648422,6.853261035805953,6.853261035805953,4.104219479506731,4.104219479506731,2.921612560969694,2.921612560969694,-0.9099999999999999,69351.43921889711,20.13526935264826,7.773971048490789,4.338409925647227,159.33777080845783,26.03158135761226,0.0,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,16.981450852126283,18.19910120538483,19.056471336613843,35.806025301461915,38.898401066408866,21.46448170982091,27.88437578420734,0.0,9.551078168738563,0.0,19.88931522852921,27.687772353944144,42.22260690876959,0.0,11.257379486545457,16.981450852126283,0.0,0.0,16.981450852126283,41.72188138037733,6.544756405912575,6.923737199690624,12.114749617774471,36.52867891392113,0.0,22.160304418626517,0.0,17.82,0.0,0.0,0.0,33.962901704252566,0.0,22.23841597607192,29.60918172984884,0.0,0.0,69.16253170943466,4.9839785209472085,3.3514265277838513,0.0,4.8074756708238855,1.2584335107499791,4.777517111782986,0.0,10.602456954621456,3.391059933232552,4.418205152431343,6.7267584719072815,0.3888888888888889,23,0,3,0,2,2,1,0,1,2,0,5,4,0,0,0,3,1.1277199999999992,98.93040000000005,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,3,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,CC1=C2C(=C3C=CC=CC3=N2)C=CN1CCC[N+](C)(C)C.Br.[Br-] -122,3.5002924225245655,3.5002924225245655,1.0182748330813807,1.0182748330813807,0.5548877191413333,269.392,246.20799999999994,269.18810057618,104,0,0.2378452747007501,-0.3493870880638253,0.3493870880638253,0.2378452747007501,1.0,1.75,2.55,15.274007469466321,10.19563321544112,2.156445874725864,-2.224010913350929,2.212420919247711,-2.398023544758073,6.022444360268859,-0.8725299943570184,2.7611948755800775,1.9806216660320164,734.654670207567,14.164925939000158,12.557199418886942,12.557199418886942,9.544624757173649,7.238594076481795,7.238594076481795,6.501932253584704,6.501932253584704,3.7507106067487186,3.7507106067487186,2.797437808332739,2.797437808332739,-1.8699999999999994,46346.6559866116,13.12879842128993,4.909393399704279,2.5396777426239776,119.59296991470187,9.467009378641833,5.516700717616262,12.741599977525652,5.516700717616262,0.0,0.0,0.0,0.0,4.567099647791355,0.0,12.13273413692322,18.19910120538483,6.06636706846161,45.01151890895121,9.050130505485978,21.936326367313583,0.0,4.9839785209472085,0.0,12.965578028838586,27.687772353944144,42.595045982382736,0.0,0.0,4.567099647791355,0.0,0.0,0.0,37.15478173258598,6.544756405912575,0.0,6.4208216229260096,42.595045982382736,0.0,21.936326367313583,0.0,19.669999999999998,0.0,0.0,0.0,0.0,0.0,11.027787263607198,34.90190439615216,0.0,0.0,73.28914009915286,0.0,3.397071129377677,0.0,3.5002924225245655,1.313285619803477,3.7615836010330064,0.0,12.823064767573698,3.3800200774754345,2.2504470584530107,6.740901990425801,0.35294117647058826,20,1,3,0,0,0,1,2,3,0,1,3,4,0,0,0,3,2.7049000000000003,83.51610000000007,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,C[N+](C)(C)CCC[N+]1=CC=CC2=C1C3=CC=CC=C3N2 -123,3.4691195830183927,3.4691195830183927,0.0,0.0,0.3318310145409858,429.20000000000005,406.01599999999996,427.02587193600004,120,0,0.17833473412779152,-1.0,1.0,0.17833473412779152,0.9545454545454546,1.6363636363636365,2.3636363636363638,79.90500060946458,10.173765376660148,2.1117832459726533,-2.2234304820246766,2.226766339285811,-2.997,6.057420298895974,-0.8728651652546483,2.7524464060865017,1.209999594008476e-06,744.3236039198403,14.164925939000158,13.313128364905396,16.485121443134805,9.527788004768043,7.2285279697404565,7.2285279697404565,6.548082002026286,6.548082002026286,3.749591807256977,3.749591807256977,2.700862797187583,2.700862797187583,-0.9099999999999997,45555.740467137686,19.13741583688952,7.574436855781692,4.305872013066012,152.61837413959685,43.4299110828944,0.0,18.93844354913873,0.0,0.0,0.0,0.0,4.567099647791355,0.0,0.0,18.19910120538483,6.06636706846161,16.96929200054267,45.01151890895121,43.01303220973854,21.805849864162113,0.0,4.9839785209472085,0.0,12.965578028838586,27.687772353944144,42.7255224855342,0.0,0.0,38.530001352043925,0.0,0.0,0.0,37.15478173258598,6.544756405912575,0.0,6.4208216229260096,42.7255224855342,0.0,21.805849864162113,0.0,19.669999999999998,0.0,0.0,0.0,33.962901704252566,0.0,11.027787263607198,34.7714278930007,0.0,0.0,73.41961660230434,0.0,3.327542676212409,0.0,3.4691195830183927,2.6220380605946083,2.4311674330225923,0.0,10.680195471515816,5.638123740236836,2.2677466773746535,6.730733024691357,0.35294117647058826,22,1,3,0,0,0,1,2,3,0,1,5,4,0,0,0,3,-3.2870999999999952,83.51610000000005,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,1,0,3,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,C[N+](C)(C)CCC[N+]1=CC2=C(C=C1)NC3=CC=CC=C32.[Br-].[Br-] -124,5.653387672983182,5.653387672983182,0.3373545498446293,0.3373545498446293,0.7235599392249206,251.378,226.17799999999997,251.21099579999998,102,0,0.22169999133431534,-0.36963101265018944,0.36963101265018944,0.22169999133431534,1.1666666666666667,1.8333333333333333,2.4444444444444446,15.115821650821688,10.221561661521791,2.0539093878114247,-2.1781615458761205,2.1477840264944366,-2.252315987115435,5.478619794313827,0.3026449319005878,2.3477448381061583,2.4426017619123255,373.88950740641576,13.543605595440512,11.954524961622239,11.954524961622239,8.578917360319545,6.649552576611613,6.649552576611613,4.448035490795591,4.448035490795591,3.244508963160359,3.244508963160359,1.8718312958921022,1.8718312958921022,-1.36,9034.122137032497,14.700096153846156,7.158209244877529,4.143179752775135,109.80476466178357,15.950365812018994,5.817862777835028,0.0,5.948339280986494,0.0,0.0,0.0,4.9839785209472085,4.9839785209472085,0.0,13.847474399381248,39.90256524004498,17.802135892458033,0.0,0.0,11.766202058821523,0.0,14.867866772744893,0.0,34.11577042168851,37.22948170481882,11.257379486545457,0.0,0.0,11.050456081168516,11.766202058821523,0.0,0.0,41.0468923963952,0.0,13.847474399381248,31.525675508852714,0.0,0.0,0.0,0.0,67.07,0.0,0.0,0.0,0.0,5.948339280986494,49.67508951095679,0.0,0.0,13.847474399381248,34.03212977613247,5.733667477162185,0.0,0.0,10.778561947161784,3.34036186696901,7.668000715731146,1.1980461598219538,0.0,1.1012651171579741,12.5804308598248,0.0,0.6923076923076923,18,3,5,0,0,0,0,1,1,5,2,5,7,0,0,0,1,1.8194399999999997,76.81310000000003,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CCN(CC)CCCNC1=NC(=NC(=C1C)C)N -125,11.532955404383976,11.532955404383976,0.19427623981691466,-0.41875661375661344,0.8181862932979391,226.23899999999998,216.159,226.08546094,84,0,0.3492992995456949,-0.3834835458940891,0.3834835458940891,0.3492992995456949,1.3529411764705883,2.1176470588235294,2.823529411764706,16.146670572542668,10.096646215607002,2.0328580813183748,-2.059571491552489,2.078224368978155,-2.2338848247972694,5.37115532631839,0.7279806145885379,2.3321655026631296,2.38869374736221,639.4392678417097,12.250712376627058,8.998447742477667,8.998447742477667,8.202708600407234,5.014565254301706,5.014565254301706,3.5318328571048614,3.5318328571048614,2.3741885034329124,2.3741885034329124,1.5131417125021973,1.5131417125021973,-2.61,8402.792306095256,10.892929887469862,4.492640011487719,2.315495603176755,97.76164148136775,5.733667477162185,5.817862777835028,0.0,0.0,0.0,5.689743398203474,4.567099647791355,4.794537184071822,10.245870075685694,0.0,18.19910120538483,17.696185628620217,6.196843571613076,18.177429210401844,0.0,5.817862777835028,5.261891554738487,9.551078168738563,0.0,6.544756405912575,5.733667477162185,58.13986247959042,0.0,6.069221312792274,11.423410875365658,5.817862777835028,0.0,0.0,9.551078168738563,6.544756405912575,11.33111286753076,11.126902983393991,41.32321609799295,0.0,0.0,0.0,84.69999999999999,5.689743398203474,4.794537184071822,0.0,5.817862777835028,12.10820789760957,5.563451491696996,4.567099647791355,30.462311845459517,6.06636706846161,11.053199833739482,10.995559031900672,1.4092592592592592,0.0,15.160457294028724,8.936853006634752,6.314653880070548,0.19427623981691466,10.767568158436216,1.568274754346183,0.31532407407407415,0.0,0.08333333333333333,17,2,5,0,0,0,1,1,2,5,1,5,2,0,0,0,2,0.7454799999999999,63.16840000000001,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C(=C1)CN2C=CC(=NC2=O)N)C#N -126,5.619604012710074,5.619604012710074,0.3850581065759636,0.3850581065759636,0.7755627813265709,295.42599999999993,270.226,295.19361442,116,0,0.11867464269843783,-0.49675723324924764,0.49675723324924764,0.11867464269843783,1.3636363636363635,2.272727272727273,3.090909090909091,16.46530666469042,9.521032570617217,2.530923007910978,-2.585123631863513,2.556078666341585,-2.604127923154066,5.452947747198123,-0.004158623232110154,2.5687158549894114,1.8214713914748748,616.6235260816907,15.156489770562878,13.47641775059396,13.47641775059396,10.781153517387901,8.632454475012997,8.632454475012997,7.227563537148569,7.227563537148569,6.453270634250213,6.453270634250213,5.504198787330271,5.504198787330271,-1.46,179375.99686976557,14.152613321456492,5.317520490200393,1.917514429110678,133.39570355203134,4.736862953800049,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,6.423349895620259,24.828444633169273,54.860829658182645,18.001587704457314,13.65455394719011,4.736862953800049,0.0,0.0,4.899909730850478,5.917906046161393,49.98176103610081,20.199310353102685,29.32600418877882,0.0,18.093296047759807,4.736862953800049,0.0,5.749511833283905,0.0,31.141060913101125,11.83581209232279,18.261690260637295,43.23101109802404,18.19910120538483,0.0,0.0,0.0,12.47,0.0,0.0,0.0,0.0,11.45683129854474,31.17775231419646,37.667559606327046,12.673249032974528,0.0,29.01944525509095,11.160212849420308,5.517098478471585,0.0,2.5708420729402874,0.0,3.5089739229024945,4.678196621049706,7.402084356890905,13.499737941281502,1.963046737213404,1.776686535916785,0.6,22,0,2,2,1,3,1,0,1,2,0,2,2,1,1,2,4,3.3868000000000027,89.14500000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,COC1=CC2=C(CC3C4C2(CCCC4)CCN3CC#C)C=C1 -127,5.827974537037036,5.827974537037036,0.0,0.0,0.7175668546760783,378.3540000000001,350.12999999999994,377.135426616,126,0,0.11959367847666717,-0.4895465058846564,0.4895465058846564,0.11959367847666717,1.3478260869565217,2.217391304347826,3.0434782608695654,79.90400033621334,9.521979921469145,2.5252056701424777,-2.581165570414573,2.554036186591036,-2.5931514557268907,8.927005750163662,0.002720685413911978,2.5616205825302223,1.5624988584383738e-06,587.00444754016,15.156489770562878,14.091772822244371,15.80484487534015,10.743148714927116,8.818135204366707,8.818135204366707,7.429126404414138,7.429126404414138,6.453671518206486,6.453671518206486,5.420784453354621,5.420784453354621,-0.7999999999999998,172817.1709798189,17.037032989549893,6.60117823021275,2.660355931972603,150.21957724043529,9.636772684650527,12.356393797796823,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.981450852126283,31.562966104746007,68.4532580467724,11.45683129854474,0.0,4.736862953800049,16.981450852126283,0.0,4.899909730850478,5.917906046161393,49.98176103610079,20.199310353102682,41.9809599792112,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,16.981450852126283,31.141060913101125,11.83581209232279,5.917906046161393,43.23101109802404,30.85405699581721,0.0,0.0,0.0,12.47,0.0,0.0,0.0,16.981450852126283,12.021872433909698,17.709258708593257,45.069686143468644,11.126902983393991,6.076020106833881,36.72561860251099,4.736862953800049,5.827974537037036,0.0,2.624306005192098,0.0,3.611183744331066,1.8721118879650624,7.587728542034096,9.962582230997183,5.601663600440431,2.32911611866969,0.6,23,0,2,2,1,3,1,0,1,2,0,3,3,1,1,2,4,4.517500000000005,100.83100000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OCC=C.Br -128,5.827974537037036,5.827974537037036,0.42714179421768717,0.42714179421768717,0.7836026687024558,297.4420000000001,270.22599999999994,297.209264484,118,0,0.11959367847666717,-0.4895465058846564,0.4895465058846564,0.11959367847666717,1.3636363636363635,2.272727272727273,3.1363636363636362,16.476384188454215,9.521979921598303,2.5252002186291618,-2.5811655671443883,2.5540272141292086,-2.5931514554471766,5.452650979743907,0.0027206872808723066,2.5616205825302223,1.782536896045498,581.0700181608693,15.156489770562878,13.683524531780508,13.683524531780508,10.743148714927116,8.818135204366707,8.818135204366707,7.429126404414138,7.429126404414138,6.453671518206486,6.453671518206486,5.420784453354621,5.420784453354621,-1.2799999999999998,172817.1709798189,14.321028298104077,5.416212547761674,2.0368604312701635,133.70687512798781,9.636772684650527,12.356393797796823,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.562966104746007,68.4532580467724,11.45683129854474,0.0,4.736862953800049,0.0,0.0,4.899909730850478,5.917906046161393,49.98176103610079,20.199310353102682,41.9809599792112,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,31.141060913101125,11.83581209232279,5.917906046161393,43.23101109802404,30.85405699581721,0.0,0.0,0.0,12.47,0.0,0.0,0.0,0.0,12.021872433909698,17.709258708593257,45.069686143468644,11.126902983393991,6.076020106833881,36.72561860251099,4.736862953800049,5.827974537037036,0.0,2.624306005192098,0.0,3.611183744331066,1.8721118879650624,7.587728542034096,9.962582230997183,5.601663600440431,2.32911611866969,0.6,22,0,2,2,1,3,1,0,1,2,0,2,3,1,1,2,4,3.939600000000003,90.50900000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OCC=C -129,5.946030092592593,5.946030092592593,0.0,0.0,0.7510343883227569,380.3699999999999,350.13,379.15107668,128,0,0.11910184215713383,-0.493601439569255,0.493601439569255,0.11910184215713383,1.2608695652173914,2.130434782608696,2.9565217391304346,79.90400033634575,9.521978970942452,2.5252265340117064,-2.581184520009075,2.5540894418429922,-2.5931547272385753,8.927005678612554,0.0027064587950693625,2.5616205825302223,1.5624988475008925e-06,560.5726971830728,15.156489770562878,14.514422553054745,16.227494606150525,10.743148714927116,9.20874540462553,9.20874540462553,7.67790874838459,7.67790874838459,6.558673272523293,6.558673272523293,5.4855470462045295,5.4855470462045295,-0.54,172817.1709798189,17.28845889863739,6.757835995172312,2.7400602692289904,150.90918027261952,9.636772684650527,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.981450852126283,25.831747514004253,74.87407966969843,11.45683129854474,6.606881964512918,4.736862953800049,16.981450852126283,0.0,4.899909730850478,5.917906046161393,63.32631985871744,20.199310353102682,29.32600418877882,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,16.981450852126283,31.14106091310112,11.83581209232279,5.917906046161393,56.575569920640675,18.19910120538483,0.0,0.0,0.0,12.47,0.0,0.0,0.0,16.981450852126283,5.41499046939678,30.73696229603219,45.06968614346864,11.126902983393991,0.0,37.070420118603124,4.736862953800049,5.946030092592593,0.0,2.6375704680020156,0.0,3.6971389597505673,1.9635200669774082,7.733753989250021,9.323601823828195,4.274858471746775,2.3401927945190932,0.7,23,0,2,2,1,3,1,0,1,2,0,3,3,1,1,2,4,4.741500000000006,100.92500000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCOC1=CC2=C(CC3C4C2(CCCC4)CCN3C)C=C1.Br -130,5.946030092592593,5.946030092592593,0.45297087585034,0.45297087585034,0.8305786748550624,299.4579999999999,270.226,299.224914548,120,0,0.11910184215713383,-0.493601439569255,0.493601439569255,0.11910184215713383,1.2727272727272727,2.1818181818181817,3.0454545454545454,16.476701152385633,9.521978971072139,2.5252210714990047,-2.5811845167023373,2.554080444081144,-2.5931547269537276,5.452158586260286,0.0027064606418001846,2.5616205825302223,1.7678353354498015,554.6382678037821,15.156489770562878,14.106174262590882,14.106174262590882,10.743148714927116,9.20874540462553,9.20874540462553,7.67790874838459,7.67790874838459,6.558673272523293,6.558673272523293,5.4855470462045295,5.4855470462045295,-1.02,172817.1709798189,14.564584317901838,5.559882097428595,2.1057646094823865,134.39647816017205,9.636772684650527,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.831747514004253,74.87407966969843,11.45683129854474,6.606881964512918,4.736862953800049,0.0,0.0,4.899909730850478,5.917906046161393,63.32631985871744,20.199310353102682,29.32600418877882,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,31.14106091310112,11.83581209232279,5.917906046161393,56.575569920640675,18.19910120538483,0.0,0.0,0.0,12.47,0.0,0.0,0.0,0.0,5.41499046939678,30.73696229603219,45.06968614346864,11.126902983393991,0.0,37.070420118603124,4.736862953800049,5.946030092592593,0.0,2.6375704680020156,0.0,3.6971389597505673,1.9635200669774082,7.733753989250021,9.323601823828195,4.274858471746775,2.3401927945190932,0.7,22,0,2,2,1,3,1,0,1,2,0,2,3,1,1,2,4,4.163600000000003,90.60300000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCOC1=CC2=C(CC3C4C2(CCCC4)CCN3C)C=C1 -131,10.867757880789952,10.867757880789952,0.0,-0.32286716537410287,0.5040665997532694,412.96100000000007,383.72900000000004,412.19175584799996,154,0,0.2689418237565553,-0.2993857675415274,0.2993857675415274,0.2689418237565553,1.0689655172413792,1.8620689655172413,2.6551724137931036,35.45300134452197,9.521296583902165,2.5283979390237645,-2.5885604068175465,2.551113253054787,-2.6065566523738677,5.853049983868545,-0.3844476222298663,2.732343369921005,2.0479973601101794e-06,884.7043272314961,19.139617433688322,16.756635784966697,17.573132365894423,13.671470407655118,10.730845676665437,10.730845676665437,8.896558811822496,8.896558811822496,7.694073108032057,7.694073108032057,6.385297611595306,6.385297611595306,-1.9099999999999997,4192890.194878579,20.366330529846152,8.078206136210857,3.4663800405051584,178.41621188298524,0.0,0.0,0.0,0.0,5.687386274683562,0.0,15.01422799961605,0.0,0.0,12.407033161179976,49.239845656621675,61.25712504179501,30.134321841380533,4.923311048817671,4.923311048817671,18.09441943586354,0.0,4.899909730850478,5.917906046161393,56.40258265902682,13.08951281182515,75.33560929154945,0.0,0.0,0.0,5.687386274683562,0.0,12.407033161179976,28.95457442064126,18.2566337152488,16.032224314926967,48.794462589721036,48.53093654769288,0.0,0.0,0.0,46.379999999999995,0.0,10.114318268765572,0.0,23.01773048468121,11.45683129854474,18.883484074999977,50.633137635165625,23.259637120317212,12.13273413692322,29.165378004696915,0.0,0.0,0.0,13.272657942677125,10.867757880789952,5.026184412008033,0.7932970145001167,16.970765750663734,8.91685006940387,2.2358202632905013,0.0,0.5,29,0,4,2,1,3,2,0,2,3,0,5,4,1,1,2,5,5.3177000000000065,117.80840000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC23CCN(C(C2C1)CC4=CC=CC=C34)CCC5=CC=C(C=C5)[N+](=O)[O-].Cl -132,10.867757880789952,10.867757880789952,0.17833265981350555,-0.32286716537410287,0.5633597125695672,376.50000000000006,348.27600000000007,376.21507813599993,146,0,0.2689418237565553,-0.2993857675415274,0.2993857675415274,0.2689418237565553,1.0714285714285714,1.8928571428571428,2.7142857142857144,16.628233918886345,9.521296584361838,2.528392257201872,-2.588560399486351,2.551104854848209,-2.6065566507245084,5.409620650532381,-0.38444760164532316,2.732343369921005,1.3635599048770644,878.4288161904094,19.139617433688322,16.348387494502834,16.348387494502834,13.671470407655118,10.730845676665437,10.730845676665437,8.896558811822496,8.896558811822496,7.694073108032057,7.694073108032057,6.385297611595306,6.385297611595306,-2.1999999999999997,4192890.194878579,17.86860051349038,6.999218750000002,2.8575567483670703,166.2631186304358,0.0,0.0,0.0,0.0,5.687386274683562,0.0,15.01422799961605,0.0,0.0,0.0,49.239845656621675,61.25712504179501,30.134321841380533,4.923311048817671,4.923311048817671,5.687386274683562,0.0,4.899909730850478,5.917906046161393,56.40258265902682,13.08951281182515,75.33560929154945,0.0,0.0,0.0,5.687386274683562,0.0,0.0,28.95457442064126,18.2566337152488,16.032224314926967,48.794462589721036,48.53093654769288,0.0,0.0,0.0,46.379999999999995,0.0,10.114318268765572,0.0,10.610697323501233,11.45683129854474,18.883484074999977,50.633137635165625,23.259637120317212,12.13273413692322,29.165378004696915,0.0,0.0,0.0,13.272657942677125,10.867757880789952,5.026184412008033,0.7932970145001167,16.970765750663734,8.91685006940387,2.2358202632905013,0.0,0.5,28,0,4,2,1,3,2,0,2,3,0,4,4,1,1,2,5,4.8959000000000055,110.56040000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC23CCN(C(C2C1)CC4=CC=CC=C34)CCC5=CC=C(C=C5)[N+](=O)[O-] -133,11.978200749175643,11.978200749175643,0.0,-0.30821072397686744,0.652567245909323,435.40600000000006,404.158,434.15689033200005,148,0,0.41420170495543274,-0.4102122978366665,0.41420170495543274,0.4102122978366665,1.3703703703703705,2.185185185185185,2.925925925925926,79.90400039826682,9.520991445933278,2.5309077944593685,-2.58691622790831,2.55698692984407,-2.603703324666036,8.927006826235464,-0.005171776595040255,2.6406589347286,2.1024978549689627e-06,720.264370483911,18.311190308942127,16.447234708208192,18.16030676130397,12.547679167567427,9.924756519502534,9.924756519502534,8.394847466890427,8.394847466890427,6.85710864922406,6.85710864922406,5.711757361491636,5.711757361491636,-1.3299999999999996,985274.739749131,20.405434621133036,7.960102580130524,3.444484222919338,172.87081723947563,9.636772684650527,5.749511833283905,0.0,0.0,0.0,6.093240070938415,4.899909730850478,4.794537184071822,0.0,23.56038653572478,24.98403042114751,61.40558606409522,32.096931669811696,0.0,9.53140013787187,23.074690923064697,0.0,9.799819461700956,5.917906046161393,49.98176103610081,27.18485677717953,41.9809599792112,0.0,5.749511833283905,4.736862953800049,4.794537184071822,5.749511833283905,16.981450852126283,49.119757138966854,11.83581209232279,5.917906046161393,43.23101109802404,30.854056995817206,0.0,0.0,0.0,32.78,0.0,4.794537184071822,0.0,28.489681392461478,11.791352662431866,25.428240480912553,48.13092082887452,14.09534396535438,6.06636706846161,29.687599658206075,4.736862953800049,5.5789740523926135,0.0,16.09834436075178,0.0,3.1820826247165535,1.407749879272697,6.969276607247838,9.304568587076705,6.104800770948998,3.4375364509261517,0.5909090909090909,27,0,4,2,1,3,1,0,1,3,0,5,3,1,1,2,4,4.5693000000000055,113.99000000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)C(=O)OC1=CC2=C(CC3C4C2(CCCC4)CCN3CC=C)C=C1.Br -134,11.978200749175643,11.978200749175643,0.2725238567649281,-0.30821072397686744,0.7695746661259967,354.4940000000001,324.254,354.2307282,140,0,0.41420170495543274,-0.4102122978366665,0.41420170495543274,0.4102122978366665,1.3846153846153846,2.230769230769231,3.0,16.55330673107944,9.520991446084077,2.530901980856112,-2.5869162229369844,2.5569775469329277,-2.6037033237900724,5.698207242695492,-0.005171774353579624,2.6406589347286,1.7219989146168686,714.0938405971658,18.311190308942127,16.03898641774433,16.03898641774433,12.547679167567427,9.924756519502534,9.924756519502534,8.394847466890427,8.394847466890427,6.85710864922406,6.85710864922406,5.711757361491636,5.711757361491636,-1.8099999999999996,985274.739749131,17.596202467455196,6.730258871762448,2.7502395868805665,156.35811512702813,9.636772684650527,5.749511833283905,0.0,0.0,0.0,6.093240070938415,4.899909730850478,4.794537184071822,0.0,6.578935683598497,24.98403042114751,61.40558606409522,32.096931669811696,0.0,9.53140013787187,6.093240070938415,0.0,9.799819461700956,5.917906046161393,49.98176103610081,27.18485677717953,41.9809599792112,0.0,5.749511833283905,4.736862953800049,4.794537184071822,5.749511833283905,0.0,49.119757138966854,11.83581209232279,5.917906046161393,43.23101109802404,30.854056995817206,0.0,0.0,0.0,32.78,0.0,4.794537184071822,0.0,11.508230540335195,11.791352662431866,25.428240480912553,48.13092082887452,14.09534396535438,6.06636706846161,29.687599658206075,4.736862953800049,5.5789740523926135,0.0,16.09834436075178,0.0,3.1820826247165535,1.407749879272697,6.969276607247838,9.304568587076705,6.104800770948998,3.4375364509261517,0.5909090909090909,26,0,4,2,1,3,1,0,1,3,0,4,3,1,1,2,4,3.991400000000003,103.66800000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)C(=O)OC1=CC2=C(CC3C4C2(CCCC4)CCN3CC=C)C=C1 -135,9.984928261823555,9.984928261823555,0.0,0.0,0.7948670084235238,364.32699999999994,338.11899999999997,363.119776552,120,0,0.11539176827259341,-0.5079556568759682,0.5079556568759682,0.11539176827259341,1.3181818181818181,2.1818181818181817,3.0,79.90400032099967,9.521031877577592,2.529718531368992,-2.5866872023111034,2.555848830819432,-2.6034733846390807,8.927005515221099,-0.0051724008642771305,2.5066279480271416,1.439999063450632e-06,572.5536527963035,14.44938298937633,13.130738127280464,14.843810180376243,10.243148714927116,8.417956892806822,8.417956892806822,7.1549473134578,7.1549473134578,6.298917309074687,6.298917309074687,5.465040911141657,5.465040911141657,-0.8,102536.12284199825,16.071730083234243,6.0099173553719,2.247091412742382,143.53532364872783,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,23.56038653572478,24.98403042114751,61.40558606409522,18.001587704457314,0.0,5.106527394840706,16.981450852126283,0.0,4.899909730850478,5.917906046161393,49.98176103610079,13.08951281182515,41.9809599792112,0.0,5.749511833283905,0.0,0.0,5.749511833283905,16.981450852126283,29.137790766664295,11.83581209232279,5.917906046161393,43.23101109802404,30.854056995817206,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,16.981450852126283,17.206343131828646,18.883484074999977,49.77576750393662,0.0,6.06636706846161,29.687599658206075,0.0,0.0,0.0,2.649835128495843,9.984928261823555,3.290573034769464,1.2163607279331485,6.787070499496095,9.842479738809104,6.145419275339459,0.0,0.5789473684210527,22,1,2,2,1,3,1,0,1,2,1,3,2,1,1,2,4,4.2145000000000055,95.94380000000005,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O.Br -136,11.235145193620086,11.235145193620086,0.1413096812799195,-4.526822403658773,0.6337767244289715,363.394,337.18600000000004,363.1599449419999,136,0,0.5242965009429743,-0.40425154028721566,0.5242965009429743,0.40425154028721566,1.36,2.2,2.96,31.2044625059694,9.521028033505802,2.531291036750863,-2.5869426502329227,2.561384383280323,-2.6036004470563308,7.462895739427071,-0.005149685308997725,2.563946769329433,1.769132826381425,730.1343194370634,17.656489770562878,14.433413608744244,15.327840799744159,11.927600126794626,9.163622611958885,10.693919355299105,7.714314727744759,8.878042815021962,6.511125647287475,6.959779073400905,5.650265042307384,6.038455836820673,-1.1300000000000001,493685.386487613,17.292166771076165,6.239615222067875,2.9744323647901525,148.4800111924583,4.5237471617118175,5.749511833283905,0.0,0.0,0.0,7.822697123132171,14.68673293635543,4.565048284931329,0.0,6.578935683598497,24.98403042114751,61.40558606409522,18.001587704457314,0.0,18.8756186521481,7.822697123132171,0.0,4.899909730850478,5.917906046161393,49.98176103610079,13.08951281182515,41.9809599792112,0.0,5.749511833283905,4.5237471617118175,0.0,5.749511833283905,7.822697123132171,33.81808657732854,16.40086037725412,5.917906046161393,43.23101109802404,30.854056995817206,0.0,0.0,0.0,70.0,7.822697123132171,4.565048284931329,0.0,11.164502302680685,11.959746875309353,25.931156057677168,36.81018947509803,6.06636706846161,18.208754243757102,11.478845414448976,14.31057036721677,16.119674801568255,0.0,20.871284024249867,0.0,2.731705246913581,0.9078801597799615,6.168930028029731,9.026589644917419,5.922980720422185,-4.526822403658773,0.5789473684210527,25,2,5,2,1,3,1,0,1,3,2,6,4,1,1,2,4,3.4025000000000025,96.62910000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OP(=O)(O)O -137,10.134838111658478,10.134838111658478,0.0,0.0,0.7366527893852721,398.9780000000001,367.73000000000013,398.21249129200004,150,0,0.11539176827254634,-0.5079556568759684,0.5079556568759684,0.11539176827254634,1.0714285714285714,1.8928571428571428,2.7142857142857144,35.453001288775106,9.520812609330115,2.5308727813439718,-2.5884699748834405,2.556653696886599,-2.6065973740299158,5.853054368425814,-0.010646676948484604,2.6902266261023406,1.9219977616993695e-06,836.9988346855303,18.43251065250177,16.44013920403897,17.256635784966697,13.154633655249508,10.5650560421131,10.5650560421131,8.898886414575104,8.898886414575104,7.602720221592193,7.602720221592193,6.307173707289032,6.307173707289032,-1.7099999999999993,2423506.79748405,19.599703497162448,7.606633616334712,3.1877161326245647,173.89736060969415,10.84019487200289,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,12.407033161179976,31.040744451236847,85.52259331564146,23.688973979140876,0.0,5.106527394840706,18.09441943586354,0.0,4.899909730850478,5.917906046161393,56.40258265902682,18.823180288987334,59.15492395432226,0.0,5.749511833283905,5.733667477162185,5.687386274683562,5.749511833283905,12.407033161179976,29.1377907666643,18.2566337152488,5.917906046161393,48.794462589721036,42.46456947923127,0.0,0.0,0.0,49.489999999999995,0.0,5.106527394840706,0.0,12.407033161179976,17.206343131828646,30.991691972609548,55.3392189956336,0.0,18.19910120538483,29.165378004696915,5.733667477162185,0.0,0.0,2.7642767384731672,10.134838111658478,11.321934991815946,1.192033793710832,15.18805266538457,8.829600817878651,2.319262881078357,0.0,0.5,28,3,3,2,1,3,2,0,2,3,2,4,3,1,1,2,5,4.697300000000005,117.23120000000003,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CCC5=CC=C(C=C5)N.Cl -138,10.020970502411249,10.020970502411249,0.0,0.0,0.7604100256550138,378.3539999999999,350.12999999999994,377.135426616,126,0,0.11539176827259341,-0.5079556568759682,0.5079556568759682,0.11539176827259341,1.3043478260869565,2.1739130434782608,3.0,79.90400033618319,9.521011135892806,2.5298842215984063,-2.5868088037910013,2.5559981663838682,-2.603612743063207,8.927005755799835,-0.005220351297337743,2.5462927607005286,1.5624988625008626e-06,599.3045118475877,15.156489770562878,14.000981615283544,15.714053668379323,10.743148714927116,8.920392204865918,8.920392204865918,7.435307772591837,7.435307772591837,6.510929379935569,6.510929379935569,5.540021135508094,5.540021135508094,-0.8,169404.85736940618,17.037032989549893,6.60117823021275,2.660355931972603,149.9002657631244,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,16.981450852126283,31.060050527981392,68.32932326378584,18.001587704457314,0.0,5.106527394840706,16.981450852126283,0.0,4.899909730850478,5.917906046161393,56.90549823579143,13.08951281182515,41.478044402446585,0.0,5.749511833283905,0.0,0.0,5.749511833283905,16.981450852126283,29.137790766664295,11.83581209232279,5.917906046161393,50.15474829771466,30.351141419052592,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,16.981450852126283,17.206343131828646,12.462662452073968,56.196589126862634,0.0,6.06636706846161,36.10842128113208,0.0,0.0,0.0,2.712335128495843,10.020970502411249,3.3259720516292943,1.2377782425974164,6.8488683390022675,12.344585892986416,4.42615650954418,0.0,0.6,23,1,2,2,1,3,1,0,1,2,1,3,2,1,1,2,4,4.604600000000007,100.56080000000006,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC=CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O.Br -139,10.030102733816207,10.030102733816207,0.37297087585034006,0.37297087585034006,0.9016122130855125,299.45799999999997,270.22599999999994,299.224914548,120,0,0.1153917682725463,-0.5079556568759684,0.5079556568759684,0.1153917682725463,1.2727272727272727,2.1818181818181817,3.0454545454545454,16.25470596835228,9.520856092374771,2.530217582541387,-2.588472619757093,2.556518359101572,-2.6048934703797064,5.447602640299417,-0.011758679326064073,2.5462927607005286,1.7484745051821173,554.6382678037821,15.156489770562878,13.852246348813525,13.852246348813525,10.743148714927116,9.308567093065642,9.308567093065642,7.7608581813711845,7.7608581813711845,6.734189765472273,6.734189765472273,5.711367930705045,5.711367930705045,-1.02,169404.85736940618,14.564584317901838,5.559882097428595,2.1057646094823865,134.0771666828612,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,32.25256913693026,74.37116409293382,11.45683129854474,0.0,5.106527394840706,0.0,0.0,4.899909730850478,5.917906046161393,69.74714148164345,13.08951281182515,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,29.137790766664295,11.83581209232279,5.917906046161393,62.99639154356669,18.19910120538483,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,0.0,11.164502302680685,11.959746875309353,75.58298877862724,0.0,6.06636706846161,23.95638106746432,0.0,0.0,0.0,2.799140684051398,10.030102733816207,3.392174574305031,1.282839970992478,6.946105599647266,10.627785483198993,4.838517620655292,0.0,0.7,22,1,2,2,1,3,1,0,1,2,1,2,3,1,1,2,4,4.250700000000005,90.33280000000006,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O -140,10.129216699640963,10.129216699640963,0.0,0.0,0.6579304441749838,440.425,410.1850000000001,439.15107668,148,0,0.11539176827259341,-0.5079556568759682,0.5079556568759682,0.11539176827259341,1.0714285714285714,1.9285714285714286,2.7857142857142856,79.90400041207022,9.5210016093255,2.5301461753156587,-2.586821683156699,2.5563529509248992,-2.6036047757191136,8.927007281374006,-0.005126946586840156,2.7078942867602303,1.9219977649543668e-06,848.881277931713,18.26937394568524,16.387732961231674,18.100805014327456,13.260786805132156,10.542400672794065,10.542400672794065,8.679324708448132,8.679324708448132,7.385100830879539,7.385100830879539,6.1875493012365315,6.1875493012365315,-1.5799999999999992,2770479.1395158325,19.72416236682825,8.040577220642867,3.330174306115587,178.5924178547918,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,16.981450852126283,61.391885870289435,66.96903755579221,18.001587704457314,0.0,5.106527394840706,23.057470958960163,0.0,4.899909730850478,5.917906046161393,49.98176103610081,13.08951281182515,71.29731112961775,0.0,5.749511833283905,0.0,0.0,5.749511833283905,16.981450852126283,29.1377907666643,11.83581209232279,5.917906046161393,48.794462589721036,54.60695665452676,0.0,6.076020106833881,0.0,23.47,0.0,5.106527394840706,0.0,16.981450852126283,17.206343131828646,18.883484074999977,55.3392189956336,0.0,6.06636706846161,59.51651942374951,0.0,0.0,0.0,2.7256684618291764,10.129216699640963,4.551965892736546,1.1930997961954155,17.424896088435013,12.341273699232927,2.2172126952632905,0.0,0.44,28,1,2,2,1,3,2,0,2,2,1,3,3,1,1,2,5,5.741900000000006,121.22280000000003,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CC=CC5=CC=CC=C5.Br -141,10.129216699640963,10.129216699640963,0.31436937303617507,0.31436937303617507,0.8176859504212893,359.51300000000003,330.2810000000001,359.224914548,140,0,0.11539176827259341,-0.5079556568759682,0.5079556568759682,0.11539176827259341,1.0740740740740742,1.962962962962963,2.8518518518518516,16.254709811868256,9.521001609468312,2.5301404884643466,-2.5868216782699056,2.556343616305213,-2.603604774839809,5.489735791237729,-0.005126944036192739,2.7078942867602303,1.4273851014954684,842.6573026725138,18.26937394568524,15.979484670767812,15.979484670767812,13.260786805132156,10.542400672794065,10.542400672794065,8.679324708448132,8.679324708448132,7.385100830879539,7.385100830879539,6.1875493012365315,6.1875493012365315,-2.059999999999999,2770479.1395158325,17.066626640729886,6.832614102410858,2.9090013004350235,162.07971574234432,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,61.391885870289435,66.96903755579221,18.001587704457314,0.0,5.106527394840706,6.076020106833881,0.0,4.899909730850478,5.917906046161393,49.98176103610081,13.08951281182515,71.29731112961775,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,29.1377907666643,11.83581209232279,5.917906046161393,48.794462589721036,54.60695665452676,0.0,6.076020106833881,0.0,23.47,0.0,5.106527394840706,0.0,0.0,17.206343131828646,18.883484074999977,55.3392189956336,0.0,6.06636706846161,59.51651942374951,0.0,0.0,0.0,2.7256684618291764,10.129216699640963,4.551965892736546,1.1930997961954155,17.424896088435013,12.341273699232927,2.2172126952632905,0.0,0.44,27,1,2,2,1,3,2,0,2,2,1,2,3,1,1,2,5,5.164000000000006,110.90080000000003,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CC=CC5=CC=CC=C5 -142,10.136188944891181,10.136188944891181,0.35699042579994966,0.35699042579994966,0.7429695504829135,351.53400000000005,318.27000000000004,351.25621467599996,140,0,0.11539176827254634,-0.5079556568759684,0.5079556568759684,0.11539176827254634,1.1153846153846154,2.076923076923077,2.9615384615384617,16.254709799721486,9.5207696838248,2.5310886231038423,-2.588777303429998,2.557507663871473,-2.605275738191428,5.448156708480043,-0.010750567882350116,2.6856021309581126,1.4208156498791804,708.1622361898786,17.562267164498696,16.05091696156279,16.05091696156279,12.760786805132158,11.005490518124319,11.005490518124319,9.265459142255057,9.265459142255057,8.040467958354444,8.040467958354444,6.769086886779308,6.769086886779308,-1.28,1704648.3541958285,16.86199532902445,6.709170839821009,2.7246822938359014,157.84150095473413,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,30.557134951216778,93.50969417872528,18.001587704457314,0.0,5.106527394840706,0.0,0.0,4.899909730850478,5.917906046161393,82.08586915073086,13.08951281182515,40.97512882568197,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,29.137790766664295,11.83581209232279,5.917906046161393,75.3351192126541,29.848225842287977,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,0.0,11.164502302680685,11.959746875309353,94.84545364740526,5.573104530069267,6.06636706846161,23.108663974607577,0.0,0.0,0.0,2.8467058767951627,10.136188944891181,5.10558633798127,1.2705547862269264,6.9724614635671625,17.237907588648657,2.513928335222978,0.0,0.6666666666666666,26,1,2,3,1,4,1,0,1,2,1,2,3,1,1,2,5,5.341100000000007,106.59280000000007,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC(=CC1)CCN2CCC34CCCCC3C2CC5=C4C=C(C=C5)O -143,10.10803000273998,10.10803000273998,0.0,0.0,0.8306800938942792,378.988,343.7080000000001,378.24379142,146,0,0.11539176827254648,-0.5079556568759684,0.5079556568759684,0.11539176827254648,1.1923076923076923,2.0,2.769230769230769,35.45300119660023,9.520986242534189,2.531233184611725,-2.589243260479505,2.55605141443186,-2.6119408694444073,5.853041778860878,-0.014611957221591153,2.6430434470307484,1.9599980295020714e-06,618.1598527399307,17.44094682093905,16.414815015963892,17.23131159689162,12.175000367505254,10.464357172302705,10.464357172302705,8.4341875138115,8.4341875138115,7.533177448887334,7.533177448887334,6.159865180945851,6.159865180945851,-0.77,703366.7221238228,19.976932220988793,8.078891370270954,3.2722363889967405,164.7199778344072,10.006437125691184,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,12.407033161179976,32.75548471369488,74.49509887592038,24.54634411036989,0.0,5.106527394840706,12.407033161179976,0.0,9.799819461700956,5.917906046161393,63.82923543548206,32.72378202956288,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,12.407033161179976,53.671969715252494,11.83581209232279,5.917906046161393,57.078485497405296,18.19910120538483,0.0,0.0,0.0,26.71,0.0,5.106527394840706,0.0,12.407033161179976,17.206343131828646,19.007418857986544,69.28610193868778,0.0,6.06636706846161,35.78002799800542,0.0,0.0,0.0,5.361003782673155,10.10803000273998,3.353091642521206,1.25080048210234,6.920341474552783,7.914585121468239,10.508814160608964,0.0,0.7272727272727273,26,1,3,2,1,3,1,0,1,3,1,4,5,1,1,2,4,4.214200000000005,110.46080000000006,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(CC)CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O.Cl -144,10.10803000273998,10.10803000273998,0.3481545256991685,0.3481545256991685,0.8817444884210621,342.527,308.25500000000005,342.26711370799995,138,0,0.11539176827254648,-0.5079556568759684,0.5079556568759684,0.11539176827254648,1.2,2.04,2.84,16.25471159834115,9.520986242952224,2.5312274541001556,-2.5892432554199996,2.5560429614675737,-2.611940868081724,5.447759695424227,-0.014611953752717571,2.6430434470307484,1.6219081674616764,612.0448248126303,17.44094682093905,16.00656672550003,16.00656672550003,12.175000367505254,10.464357172302705,10.464357172302705,8.4341875138115,8.4341875138115,7.533177448887334,7.533177448887334,6.159865180945851,6.159865180945851,-1.06,703366.7221238228,17.358643756727396,6.922301945657597,2.8955195744661752,152.56688458185775,10.006437125691184,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,32.75548471369488,74.49509887592038,24.54634411036989,0.0,5.106527394840706,0.0,0.0,9.799819461700956,5.917906046161393,63.82923543548206,32.72378202956288,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,53.671969715252494,11.83581209232279,5.917906046161393,57.078485497405296,18.19910120538483,0.0,0.0,0.0,26.71,0.0,5.106527394840706,0.0,0.0,17.206343131828646,19.007418857986544,69.28610193868778,0.0,6.06636706846161,35.78002799800542,0.0,0.0,0.0,5.361003782673155,10.10803000273998,3.353091642521206,1.25080048210234,6.920341474552783,7.914585121468239,10.508814160608964,0.0,0.7272727272727273,25,1,3,2,1,3,1,0,1,3,1,3,5,1,1,2,4,3.7924000000000038,103.21280000000007,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(CC)CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O -145,10.185190600287067,10.185190600287067,0.0,0.0,0.6948875634551441,444.01500000000004,409.74300000000017,443.22272162799993,168,0,0.1604874038988988,-0.5079556568759684,0.5079556568759684,0.1604874038988988,1.032258064516129,1.8709677419354838,2.6774193548387095,35.45300144574846,9.520811768066087,2.53111427051845,-2.58846949299265,2.557149571016755,-2.6066002785223805,5.853058987944367,-0.010651589101806034,2.784016223000844,2.3119966946382013e-06,932.8632497810795,20.71696770287794,18.60193524658744,19.418431827515167,14.64132686269404,11.417792445576545,11.417792445576545,9.346640479225297,9.346640479225297,8.07095253933581,8.07095253933581,6.659008882611013,6.659008882611013,-1.9099999999999993,10388679.03284146,22.28988179863019,8.913744779847827,3.7834053091778816,191.5144446004884,14.580253302440804,5.749511833283905,11.49902366656781,0.0,0.0,0.0,4.899909730850478,0.0,0.0,12.407033161179976,24.974377382775238,85.52259331564146,18.001587704457314,14.219595082555067,14.580253302440804,12.407033161179976,0.0,4.899909730850478,5.917906046161393,56.402582659026805,27.30910789438022,53.08855688586065,0.0,17.248535499851716,9.473725907600098,0.0,17.248535499851716,12.407033161179976,43.35738584921937,18.2566337152488,5.917906046161393,48.794462589721036,36.39820241076966,0.0,0.0,0.0,41.93000000000001,0.0,5.106527394840706,0.0,17.822023630576755,11.791352662431866,43.34808577040637,48.794462589721036,14.219595082555067,12.13273413692322,29.16537800469692,9.473725907600098,10.880178583983183,0.0,2.750736252834467,10.185190600287067,4.5127237786220125,2.755721808829257,13.061213457980404,8.647649128805195,2.23978087994457,3.3834721753805104,0.5384615384615384,31,1,4,2,1,3,2,0,2,4,1,5,5,1,1,2,5,5.132300000000007,125.92280000000004,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=C(C=C(C=C1)CCN2CCC34CCCCC3C2CC5=C4C=C(C=C5)O)OC.Cl -146,10.185190600287067,10.185190600287067,0.28677908469530045,0.28677908469530045,0.7793939805756469,407.5540000000001,374.29000000000013,407.24604391599996,160,0,0.1604874038988988,-0.5079556568759684,0.5079556568759684,0.1604874038988988,1.0333333333333334,1.9,2.7333333333333334,16.507811035646487,9.520811768471477,2.531108415956617,-2.5884694875921754,2.5571405372816574,-2.6066002773381367,5.4543172731122125,-0.010651584409815373,2.784016223000844,1.38609731093365,926.4898820273419,20.71696770287794,18.193686956123578,18.193686956123578,14.64132686269404,11.417792445576545,11.417792445576545,9.346640479225297,9.346640479225297,8.07095253933581,8.07095253933581,6.659008882611013,6.659008882611013,-2.1999999999999993,10388679.03284146,19.745136663897792,7.8076154128954345,3.16560375371062,179.36135134793898,14.580253302440804,5.749511833283905,11.49902366656781,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,24.974377382775238,85.52259331564146,18.001587704457314,14.219595082555067,14.580253302440804,0.0,0.0,4.899909730850478,5.917906046161393,56.402582659026805,27.30910789438022,53.08855688586065,0.0,17.248535499851716,9.473725907600098,0.0,17.248535499851716,0.0,43.35738584921937,18.2566337152488,5.917906046161393,48.794462589721036,36.39820241076966,0.0,0.0,0.0,41.93000000000001,0.0,5.106527394840706,0.0,5.41499046939678,11.791352662431866,43.34808577040637,48.794462589721036,14.219595082555067,12.13273413692322,29.16537800469692,9.473725907600098,10.880178583983183,0.0,2.750736252834467,10.185190600287067,4.5127237786220125,2.755721808829257,13.061213457980404,8.647649128805195,2.23978087994457,3.3834721753805104,0.5384615384615384,30,1,4,2,1,3,2,0,2,4,1,4,5,1,1,2,5,4.710500000000006,118.67480000000005,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=C(C=C(C=C1)CCN2CCC34CCCCC3C2CC5=C4C=C(C=C5)O)OC -147,10.200999070924667,10.200999070924667,0.369236111111111,0.369236111111111,0.7816096355202614,271.40399999999994,246.20399999999995,271.19361442,108,0,0.11829658792172743,-0.507675936128507,0.507675936128507,0.11829658792172743,1.25,2.1,2.95,16.255358830284294,9.520910329141394,2.526051415891287,-2.5815620830047545,2.5562878259442807,-2.593313131424925,5.482720238127376,0.002712733018964972,2.4504357887571278,1.9158584346456882,552.5943584611309,13.905412915006313,12.653575736064255,12.653575736064255,9.615827514989288,8.149112808028882,8.149112808028882,7.306335455695338,7.306335455695338,6.426257001341973,6.426257001341973,5.367455609786698,5.367455609786698,-1.02,54637.36678191768,12.700482099286223,4.2366779154371,1.5447824538587396,121.34728245406797,10.006437125691184,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.90801031431363,74.8740796696984,11.45683129854474,0.0,5.106527394840706,0.0,0.0,4.899909730850478,5.917906046161393,56.90549823579143,13.592428388589765,28.823088612014207,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,29.64070634342891,11.83581209232279,12.841643245852017,48.794462589721036,12.13273413692322,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,0.0,11.164502302680685,17.52319836700635,56.19658912686262,0.0,6.923737199690624,24.08031585045089,0.0,0.0,0.0,2.5965943877551023,10.200999070924667,4.41070460128496,1.3096598639455777,5.091655801209373,7.921702727387251,3.245017794154699,2.3069990866717056,0.6666666666666666,20,1,2,2,1,3,1,0,1,2,1,2,0,1,1,2,4,3.3888200000000017,81.21880000000006,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC2=C(C=C1O)C34CCCCC3C(C2)N(CC4)C -148,11.799665221300998,11.799665221300998,0.07952519422216375,-0.07952519422216375,0.8514372437731089,343.467,314.23500000000007,343.214743788,136,0,0.3065712249058822,-0.5079556568759684,0.5079556568759684,0.3065712249058822,1.36,2.24,3.08,16.53192909119494,9.520880254533544,2.5316889479820808,-2.587767211136594,2.5565420836917694,-2.606275425368076,5.690573502131118,-0.1435810550435862,2.6169278360567323,1.6117533050347634,658.5412890187855,17.44094682093905,15.168742929741251,15.168742929741251,12.136995565044469,9.859043908717593,9.859043908717593,7.962325960598276,7.962325960598276,6.843775240989753,6.843775240989753,5.818213734126184,5.818213734126184,-1.55,656424.9445407987,16.893676945122408,6.637078026283448,2.8446111236092073,149.7171761268084,9.843390348640755,5.749511833283905,0.0,0.0,0.0,5.969305287951849,9.694446914922299,0.0,0.0,0.0,18.90801031431363,68.32932326378584,18.001587704457314,13.027703587438928,14.637927532712576,5.969305287951849,0.0,4.899909730850478,5.917906046161393,63.32631985871744,19.696394776338067,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,41.71397801912906,21.36721223019466,5.917906046161393,56.575569920640675,18.19910120538483,0.0,0.0,0.0,49.769999999999996,0.0,9.901064578912528,0.0,11.384295757348628,30.736962296032186,25.931156057677168,36.81018947509803,0.0,19.056471336613843,10.966276799312087,4.736862953800049,5.118301881007734,0.0,14.34227812757462,10.058399594436995,3.0654031691112325,0.982636549349628,6.5228449879211965,7.806275434939305,4.187193588992622,0.0,0.6666666666666666,25,1,4,2,1,3,1,0,1,4,1,4,4,1,1,2,4,3.4038000000000026,96.67480000000006,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O -149,9.960134873393802,9.960134873393802,0.0,0.0,0.8243609665214945,352.316,326.10799999999995,351.119776552,116,0,0.11539176827254626,-0.5079556568759684,0.5079556568759684,0.11539176827254626,1.2857142857142858,2.142857142857143,2.9523809523809526,79.90400030594711,9.521130272127118,2.5287806281314777,-2.586759828703542,2.5554652753950657,-2.602680547209098,8.927005214047675,-0.008474553977847727,2.4811396009685294,1.3224992284462985e-06,531.9496532772222,13.742276208189782,12.846281076904292,14.559353130000071,9.743148714927116,8.308567093065642,8.308567093065642,6.999925759044769,6.999925759044769,6.341490147573614,6.341490147573614,5.465160048082542,5.465160048082542,-0.54,63576.721135217595,15.35931323441139,5.584389258837705,2.155632596423701,137.85998456651546,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,16.981450852126283,25.831747514004253,67.95034247000778,11.45683129854474,0.0,5.106527394840706,16.981450852126283,0.0,4.899909730850478,5.917906046161393,56.90549823579143,13.08951281182515,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,16.981450852126283,29.137790766664295,11.83581209232279,5.917906046161393,50.15474829771466,18.19910120538483,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,16.981450852126283,11.164502302680685,11.959746875309353,62.7413455327752,0.0,6.06636706846161,23.95638106746432,0.0,0.0,0.0,2.712335128495843,9.960134873393802,3.374331538170824,1.275990357562778,6.894053524187453,7.9641154100529095,4.735705834803057,0.0,0.6666666666666666,21,1,2,2,1,3,1,0,1,2,1,3,1,1,1,2,4,4.048400000000005,91.42080000000004,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O.Br -150,10.105784823676618,10.105784823676618,0.34106835789871504,0.34106835789871504,0.7624573433117632,339.523,306.259,339.25621467599996,136,0,0.11539176827259341,-0.5079556568759682,0.5079556568759682,0.11539176827259341,1.24,2.08,2.88,16.25470834940099,9.520960258504042,2.5303392785906706,-2.5871022358567872,2.556508433785353,-2.6038848021420646,5.448507392909703,-0.005313959906265028,2.6430434470307484,1.677671416116908,658.0566783860271,17.44094682093905,15.929596618003151,15.929596618003151,12.175000367505252,10.419704080497414,10.419704080497414,8.435751395745326,8.435751395745326,7.458028382177312,7.458028382177312,6.084247148548793,6.084247148548793,-1.28,703366.7221238228,17.149775180178562,6.793748870492236,2.828887882455137,152.48238999386675,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,44.40460935059802,74.24722930994724,18.001587704457314,0.0,5.106527394840706,0.0,0.0,4.899909730850478,5.917906046161393,76.67087868133407,13.08951281182515,40.97512882568197,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,29.137790766664295,11.83581209232279,5.917906046161393,69.92012874325731,29.848225842287977,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,0.0,17.206343131828646,12.462662452073968,69.03823237271466,5.573104530069267,6.06636706846161,36.95613837398882,0.0,0.0,0.0,2.7731684618291763,10.105784823676618,4.932639105139557,1.2372202351887596,6.890034512261694,12.744482548159045,6.900003647078482,0.0,0.6521739130434783,25,1,2,2,1,3,1,0,1,2,1,2,4,1,1,2,4,5.197000000000006,104.08980000000008,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O)CC -151,10.113539644613258,10.113539644613258,0.36175996787603926,-2.266203703703704,0.37379657885578105,491.62500000000017,450.29700000000025,491.2883026519998,196,0,0.33542658750566945,-0.5079556568759684,0.5079556568759684,0.33542658750566945,1.0571428571428572,1.7142857142857142,2.3142857142857145,16.435092606261257,9.520711286281701,2.531654324330355,-2.589286568447052,2.557527196726539,-2.605918741687756,5.825235646929067,-0.16527350305511748,2.850329947160148,2.922999736889327e-07,868.2807869056339,25.750347897697555,20.896754900496504,20.896754900496504,16.639101982643012,13.022962013624882,13.022962013624882,10.444651866143078,10.444651866143078,8.71967523525207,8.71967523525207,6.6655855685710135,6.6655855685710135,-2.1599999999999997,43994728.721218996,27.427926305063924,11.716306222263768,5.812490221471695,207.13757184603818,25.532636974203527,5.749511833283905,12.207932775496605,0.0,0.0,11.938610575903699,4.899909730850478,9.589074368143644,0.0,0.0,45.5971279595469,80.28907013909522,11.45683129854474,0.0,35.12171134234717,11.938610575903699,0.0,4.899909730850478,11.835812092322787,95.29963307975669,13.08951281182515,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,73.71044369742742,21.424886460466432,11.835812092322787,76.34095036618334,18.19910120538483,0.0,0.0,0.0,138.53,24.146543351400304,14.69560176298435,0.0,0.0,11.164502302680685,17.877652921470748,82.00381040155324,0.0,6.06636706846161,30.880118267154945,20.426109579362823,0.0,0.0,22.39326105442177,42.63946557053919,3.3907191935416146,-1.3669185605192995,6.973885713235911,7.476388937257893,7.243198091522927,0.0,0.7037037037037037,35,5,8,2,1,3,1,0,1,6,5,8,8,1,1,2,4,3.154300000000002,131.39900000000014,2,2,2,0,0,0,0,1,2,2,2,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(CC)CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O.C(C(C(=O)O)O)(C(=O)O)O -152,10.113539644613258,10.113539644613258,0.36175996787603926,0.36175996787603926,0.7876884177417312,341.53900000000004,306.259,341.27186473999996,138,0,0.1153917682725463,-0.5079556568759684,0.5079556568759684,0.1153917682725463,1.2,2.04,2.84,16.254708671101312,9.52071130293792,2.5311704360995986,-2.5892865308979767,2.5573131947125884,-2.605918732607553,5.447714339622118,-0.01370881666580139,2.6430434470307484,1.6219081674616764,608.1103954333396,17.44094682093905,16.1367033991897,16.1367033991897,12.175000367505254,10.74041874564378,10.74041874564378,8.878501910084884,8.878501910084884,7.914570765587276,7.914570765587276,6.395483858965359,6.395483858965359,-1.02,703366.7221238228,17.396638412661606,6.945760769329138,2.9077124476562743,153.17199302605098,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,45.5971279595469,80.28907013909522,11.45683129854474,0.0,5.106527394840706,0.0,0.0,4.899909730850478,11.835812092322787,83.09170030426009,13.08951281182515,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,29.137790766664295,11.83581209232279,11.835812092322787,76.34095036618334,18.19910120538483,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,0.0,11.164502302680685,17.877652921470748,82.00381040155324,0.0,6.06636706846161,30.880118267154945,0.0,0.0,0.0,2.849557350718065,10.113539644613258,3.3907191935416146,2.170303661702922,6.973885713235911,12.008796344665301,7.243198091522927,0.0,0.7391304347826086,25,1,2,2,1,3,1,0,1,2,1,2,5,1,1,2,4,5.276900000000007,104.11380000000008,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(CC)CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O -153,10.080610338238648,10.080610338238648,0.3701969560972538,0.3701969560972538,0.7666609108404814,327.512,294.248,327.25621467599996,132,0,0.1153917682725463,-0.5079556568759684,0.5079556568759684,0.1153917682725463,1.1666666666666667,2.0833333333333335,2.9583333333333335,16.254707633256746,9.520838602024696,2.530410390823601,-2.5885694652605338,2.556751193502783,-2.604970321563468,5.447645005733078,-0.01195289470057061,2.6066791272757586,1.6093334527840892,583.3326888558831,16.570703332935974,15.26645991118662,15.26645991118662,11.743148714927116,10.308567093065642,10.308567093065642,8.467964962557728,8.467964962557728,7.234189765472273,7.234189765472273,6.091834141868251,6.091834141868251,-1.02,453473.54105565464,16.44853059823954,6.707006619985965,2.672579687968487,146.80705091165436,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,45.09421238278228,74.37116409293382,11.45683129854474,0.0,5.106527394840706,0.0,0.0,4.899909730850478,5.917906046161393,82.58878472749547,13.08951281182515,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,29.137790766664295,11.83581209232279,5.917906046161393,75.83803478941871,18.19910120538483,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,0.0,11.164502302680685,11.959746875309353,88.42463202447925,0.0,6.06636706846161,23.95638106746432,0.0,0.0,0.0,2.833029572940287,10.080610338238648,3.401022119623536,1.2855266855081622,6.975613763641361,13.481924360883577,4.8589398258310945,0.0,0.7272727272727273,24,1,2,2,1,3,1,0,1,2,1,2,5,1,1,2,4,5.030900000000006,99.56680000000007,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,CCCCCCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O -154,10.043673249353507,10.043673249353507,0.0,0.0,0.7856065459283669,367.9170000000001,337.677,367.19142149999993,140,0,0.11539176827254663,-0.5079556568759684,0.5079556568759684,0.11539176827254663,1.2,2.08,2.92,35.45300116458535,9.521050498751624,2.530976206299957,-2.5877339807814836,2.555868103217878,-2.6084590406698167,5.853040191766836,-0.026327840144053646,2.6066791272757586,1.8224982698642416e-06,596.3040397930533,16.570703332935974,14.823063306427757,15.639559887355484,11.743148714927115,9.49503834708556,9.49503834708556,7.7432840242236844,7.7432840242236844,6.693771812300448,6.693771812300448,5.6985794234999165,5.6985794234999165,-0.81,453473.54105565464,18.965590484025675,7.82917564367356,3.2979540309568636,156.1380389171135,14.94991774348146,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,12.407033161179976,18.90801031431363,61.40558606409522,18.001587704457314,19.820645893538753,14.94991774348146,12.407033161179976,0.0,4.899909730850478,5.917906046161393,49.98176103610081,32.910158705363905,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,12.407033161179976,54.06496405504375,16.57267504612284,5.917906046161393,43.23101109802404,18.19910120538483,0.0,0.0,0.0,52.93000000000001,0.0,5.106527394840706,0.0,24.428905595089674,30.923022637619095,19.51033443475116,43.23101109802404,0.0,6.06636706846161,17.032643867773697,9.843390348640755,5.518040971974955,0.0,2.626396919879063,18.915039952151936,3.175081615322642,1.1369197748499698,6.663867640796754,7.5453648901403225,3.335954901551024,0.0,0.7,25,2,4,2,1,3,1,0,1,4,2,5,5,1,1,2,4,2.881300000000002,100.57760000000005,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CCOCCO.Cl -155,10.12594922276959,10.12594922276959,0.0,0.0,0.7770541180131081,399.96200000000005,369.7220000000001,399.19650687999996,150,0,0.11539176827254634,-0.5079666452002697,0.5079666452002697,0.11539176827254634,0.9642857142857143,1.75,2.5714285714285716,35.45300129403196,9.520812838740719,2.5308830034665317,-2.5884668248584566,2.556696092175191,-2.6065944571406043,5.85305088928797,-0.010648216217638591,2.6902266261023406,1.9219977616993695e-06,836.9988346855303,18.43251065250177,16.3100025303493,17.126499111277028,13.154633655249508,10.499987705268266,10.499987705268266,8.823751970988932,8.823751970988932,7.559341330362303,7.559341330362303,6.285484261674088,6.285484261674088,-1.7099999999999993,2423506.79748405,19.599703497162448,7.606633616334712,3.1877161326245647,173.35170366487742,10.213054789681411,11.49902366656781,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,12.407033161179976,31.040744451236847,85.52259331564146,18.001587704457314,0.0,10.213054789681411,12.407033161179976,0.0,4.899909730850478,5.917906046161393,56.40258265902682,13.08951281182515,59.15492395432226,0.0,11.49902366656781,0.0,0.0,11.49902366656781,12.407033161179976,34.24431816150501,18.2566337152488,5.917906046161393,48.794462589721036,42.46456947923127,0.0,0.0,0.0,43.7,0.0,10.213054789681411,0.0,12.407033161179976,22.95585496511255,31.849062103838563,48.794462589721036,12.13273413692322,18.19910120538483,17.032643867773697,0.0,0.0,0.0,2.7330267384731672,19.629379568082776,4.519363822421633,1.505211100127226,14.431359334973292,8.677904239398856,2.253755196523054,0.0,0.5,28,2,3,2,1,3,2,0,2,3,2,4,3,1,1,2,5,4.820700000000007,114.48360000000004,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CCC5=CC=C(C=C5)O.Cl -156,10.12594922276959,10.12594922276959,0.29590938177382986,0.29590938177382986,0.8494550519050711,363.5010000000001,334.2690000000001,363.219829168,142,0,0.11539176827254634,-0.5079666452002697,0.5079666452002697,0.11539176827254634,0.9629629629629629,1.7777777777777777,2.6296296296296298,16.256507829774836,9.520812839144725,2.530877266872511,-2.5884668196519995,2.5566873969634587,-2.6065944560242307,5.4487107947063755,-0.010648211645104877,2.6902266261023406,1.422788179701367,830.774859426331,18.43251065250177,15.90175423988544,15.90175423988544,13.154633655249508,10.499987705268266,10.499987705268266,8.823751970988932,8.823751970988932,7.559341330362303,7.559341330362303,6.285484261674088,6.285484261674088,-1.9999999999999993,2423506.79748405,17.122473246135552,6.5578512396694215,2.8359375,161.198610412328,10.213054789681411,11.49902366656781,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,31.040744451236847,85.52259331564146,18.001587704457314,0.0,10.213054789681411,0.0,0.0,4.899909730850478,5.917906046161393,56.40258265902682,13.08951281182515,59.15492395432226,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,34.24431816150501,18.2566337152488,5.917906046161393,48.794462589721036,42.46456947923127,0.0,0.0,0.0,43.7,0.0,10.213054789681411,0.0,0.0,22.95585496511255,31.849062103838563,48.794462589721036,12.13273413692322,18.19910120538483,17.032643867773697,0.0,0.0,0.0,2.7330267384731672,19.629379568082776,4.519363822421633,1.505211100127226,14.431359334973292,8.677904239398856,2.253755196523054,0.0,0.5,27,2,3,2,1,3,2,0,2,3,2,3,3,1,1,2,5,4.398900000000005,107.23560000000005,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CCC5=CC=C(C=C5)O -157,10.059257922062304,10.059257922062304,0.36465348639455786,0.36465348639455786,0.8880703889717709,313.48499999999996,282.23699999999997,313.24056461199996,126,0,0.1153917682725463,-0.5079556568759684,0.5079556568759684,0.1153917682725463,1.2608695652173914,2.130434782608696,2.9565217391304346,16.254706935568013,9.520765898368877,2.5307514865534326,-2.5890012396220725,2.556865575758972,-2.605669844256786,5.447655850255743,-0.013047955315909951,2.543812415246479,1.7060105189377754,581.2043435595533,16.026733258565955,14.722489836816603,14.722489836816603,11.098990762583682,9.66440914072221,9.66440914072221,8.589826775490073,8.589826775490073,6.928972205933787,6.928972205933787,5.774185137818789,5.774185137818789,-1.02,234422.48931462402,15.504357997206412,5.806126996248962,2.5002787454970568,140.44210879725776,5.106527394840706,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,32.75548471369488,80.28907013909522,11.45683129854474,0.0,5.106527394840706,0.0,0.0,4.899909730850478,11.835812092322787,70.25005705840806,13.08951281182515,29.32600418877882,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,29.137790766664295,11.83581209232279,11.835812092322787,63.49930712033131,18.19910120538483,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,0.0,11.164502302680685,17.877652921470748,69.16216715570123,0.0,6.06636706846161,30.880118267154945,0.0,0.0,0.0,2.809557350718065,10.059257922062304,3.3805391523893515,2.0652421467388096,6.94097314079953,9.293128936759889,7.2013013505320504,0.0,0.7142857142857143,23,1,2,2,1,3,1,0,1,2,1,2,3,1,1,2,4,4.496700000000005,94.87980000000006,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O -158,10.17866878774877,10.17866878774877,0.307311279539364,0.307311279539364,0.7951208934795917,391.55500000000006,358.29100000000017,391.251129296,154,0,0.11864260636123954,-0.5079556568759684,0.5079556568759684,0.11864260636123954,1.1379310344827587,2.0344827586206895,2.8620689655172415,16.465317149017196,9.520795163197697,2.531113644093234,-2.5885550597439244,2.5569588277219943,-2.606687089506448,5.449883023989983,-0.010663446138081458,2.7405756499372758,1.4019144149404132,907.5764944307243,20.009860921691395,17.785438665659715,17.785438665659715,14.103322060233255,11.305420009880748,11.305420009880748,9.449719873420952,9.449719873420952,8.153424859833496,8.153424859833496,6.690060579435527,6.690060579435527,-1.9999999999999993,6045249.467052441,18.992715920915714,7.356269805341784,3.145557655954631,174.24780611843212,9.843390348640755,11.49902366656781,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,24.974377382775238,98.00978200702907,18.001587704457314,7.109797541277533,9.843390348640755,0.0,0.0,4.899909730850478,5.917906046161393,63.32631985871744,20.199310353102685,58.65200837755764,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,36.24758830794183,18.2566337152488,12.841643245852017,54.35791408141803,36.39820241076966,0.0,0.0,0.0,32.7,0.0,5.106527394840706,0.0,0.0,17.206343131828646,31.05381753120989,60.90267048733061,7.109797541277533,6.06636706846161,42.15548227284915,4.736862953800049,5.37027954852592,0.0,2.7854225718065004,10.17866878774877,6.0347439605788376,2.1369678060235424,13.31717427449343,8.83735054330667,4.52067977295975,1.7353794012232449,0.5384615384615384,29,1,3,2,1,3,2,0,2,3,1,3,4,1,1,2,5,5.010320000000005,116.85980000000005,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C=CC(=C1)OC)CCN2CCC34CCCCC3C2CC5=C4C=C(C=C5)O -159,13.158815136783211,13.158815136783211,0.09095954108354909,-0.5135186019844764,0.42790444750598955,436.5080000000001,408.2840000000002,436.19982199599997,168,0,0.3111296611597021,-0.5079556568759682,0.5079556568759682,0.3111296611597021,1.25,2.09375,2.875,16.63092472801996,9.52074542572045,2.5349858059683346,-2.586464868050934,2.5572488143679974,-2.6112048016360525,5.981151870402935,-0.38535673593180225,2.8024745465830962,1.4347903272974607,1083.997103521515,22.457454678884098,18.250290351364715,18.250290351364715,15.424689265279175,11.348299324532768,11.348299324532768,9.408726024612658,9.408726024612658,7.979530363226197,7.979530363226197,6.550702624141711,6.550702624141711,-2.93,21827538.21683718,20.944088638618233,7.886552676962081,3.2646564539408005,186.69736182657905,9.843390348640755,5.749511833283905,11.532756779648844,0.0,0.0,5.687386274683562,19.80876518368787,0.0,0.0,0.0,18.90801031431363,73.53832020101845,23.086649858703346,18.57786499600778,19.561238581530247,11.470631221048501,0.0,4.899909730850478,5.917906046161393,49.98176103610079,20.199310353102685,63.20287515462622,0.0,11.49902366656781,4.736862953800049,5.687386274683562,11.49902366656781,0.0,46.95414430312444,11.83581209232279,16.032224314926967,53.588999773792864,36.39820241076966,0.0,0.0,0.0,92.91,4.923311048817671,20.0153828476781,0.0,35.221730758789725,17.230869371142294,32.22804289761662,43.211077907446764,12.13273413692322,12.13273413692322,4.899909730850478,4.736862953800049,5.064175051171423,0.0,26.310530141003696,21.527399492359358,2.8476223862406784,0.8575248588081944,10.49631647087039,6.518414411726897,1.0777752582514486,1.3835752629012492,0.48,32,1,7,2,1,3,2,0,2,6,1,7,5,1,1,2,5,4.2503000000000055,119.40370000000004,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,1,1,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=C(C=C(C=C1)C(=O)CN2CCC34CCCCC3C2CC5=C4C=C(C=C5)O)[N+](=O)[O-] -160,13.006592914560988,13.006592914560988,0.18746811224489845,0.18746811224489845,0.7878717986238964,391.5110000000001,362.27900000000017,391.214743788,152,0,0.17632885981913127,-0.5079556568759682,0.5079556568759682,0.17632885981913127,1.1724137931034482,2.0,2.793103448275862,16.465309946256056,9.520747158466333,2.534437874036891,-2.586483613580028,2.556795872964361,-2.6111908955626086,5.973081434029502,-0.008480313745435822,2.757646677863191,1.429517709908325,922.1657527411387,20.009860921691395,17.063930444126658,17.063930444126658,14.103322060233255,10.842877488446016,10.842877488446016,8.993489751468616,8.993489751468616,7.694000131828342,7.694000131828342,6.3215036327176035,6.3215036327176035,-2.3299999999999996,6257453.290846347,18.683025263730176,7.172797429434585,3.049918889532078,172.04438610407925,9.843390348640755,11.49902366656781,5.783244946364939,0.0,0.0,0.0,9.694446914922299,0.0,0.0,0.0,18.90801031431363,85.67105433794168,17.020282790241737,13.65455394719011,14.637927532712576,5.783244946364939,0.0,4.899909730850478,5.917906046161393,49.98176103610079,20.199310353102685,59.15492395432226,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,42.03083325430676,11.83581209232279,5.917906046161393,53.588999773792864,42.46456947923127,0.0,0.0,0.0,49.769999999999996,0.0,9.901064578912528,0.0,11.198235415761719,24.254015114505833,30.699362976745494,36.81018947509803,7.109797541277533,36.39820241076966,10.966276799312087,4.736862953800049,5.213388014134386,0.0,15.447663634515637,10.142754204404117,3.702848765000607,1.9371263186301975,13.840414143616012,7.05231902124728,1.4396328577727386,1.6405197073456939,0.48,29,1,4,2,1,3,2,0,2,4,1,4,4,1,1,2,5,4.342100000000005,112.74930000000003,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC=C(C=C1)C(=O)CN2CCC34CCCCC3C2CC5=C4C=C(C=C5)O -161,10.156753808903847,10.156753808903847,0.30724912601761445,0.30724912601761445,0.8380938279835294,377.528,346.2800000000001,377.235479232,148,0,0.1186338921155863,-0.5079556568759684,0.5079556568759684,0.1186338921155863,1.1428571428571428,2.0714285714285716,2.9642857142857144,16.465313714057757,9.52081228912593,2.5309520739866547,-2.5884667596789943,2.556777437570865,-2.606598375527494,5.448928929272948,-0.010650065919830984,2.7357835978975586,1.409675339282605,863.3763904295494,19.13961743368832,16.86278893484934,16.86278893484934,13.692638457710297,10.888753343214082,10.888753343214082,9.008833810563164,9.008833810563164,7.757150281518896,7.757150281518896,6.450837943831997,6.450837943831997,-1.9999999999999993,4159239.1617196375,18.055555555555557,7.111111111111111,2.9146005509641872,167.88286400403547,9.843390348640755,11.49902366656781,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,31.04074445123685,85.52259331564146,18.001587704457314,7.109797541277533,9.843390348640755,0.0,0.0,4.899909730850478,5.917906046161393,56.402582659026805,20.199310353102685,59.15492395432226,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,36.24758830794183,18.2566337152488,5.917906046161393,48.794462589721036,42.46456947923127,0.0,0.0,0.0,32.7,0.0,5.106527394840706,0.0,0.0,17.206343131828646,31.05381753120989,55.339218995633615,7.109797541277533,12.13273413692322,35.23174507315853,4.736862953800049,5.396658294716522,0.0,2.767371031746032,10.156753808903847,4.621035122969197,2.13870878381746,15.32904696702413,8.797033078091603,2.3036334719072817,1.7397594408239319,0.52,28,1,3,2,1,3,2,0,2,3,1,3,4,1,1,2,5,4.7019000000000055,112.12280000000004,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC=CC(=C1)CCN2CCC34CCCCC3C2CC5=C4C=C(C=C5)O -162,10.1526853338807,10.1526853338807,0.3113622054652898,-2.266203703703704,0.3663793886608155,527.6140000000001,490.3180000000003,527.2519171439998,206,0,0.33542658750566945,-0.5079556568759684,0.5079556568759684,0.33542658750566945,1.0263157894736843,1.7105263157894737,2.3421052631578947,16.465963339650436,9.520812809402596,2.531397617677432,-2.5884685560662595,2.5569443558579876,-2.6065956591913606,5.825298682094569,-0.1652735030551176,2.9228912544286514,2.887571093931982e-07,1117.8980769794537,27.449018510446823,21.622840436156146,21.622840436156146,18.15674007284805,13.171296611195185,13.171296611195185,10.571529442927408,10.571529442927408,8.58715962541058,8.58715962541058,6.685174517261684,6.685174517261684,-3.14,260325368.77589488,27.883036744767402,11.717101964158005,5.646227094976662,221.84844282402267,30.269499928003576,11.49902366656781,12.207932775496605,0.0,0.0,11.938610575903699,4.899909730850478,9.589074368143644,0.0,0.0,31.04074445123685,85.52259331564146,18.001587704457314,7.109797541277533,39.85857429614722,11.938610575903699,0.0,4.899909730850478,5.917906046161393,68.6105154345234,20.199310353102685,59.15492395432226,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,80.82024123870497,27.84570808339244,5.917906046161393,48.794462589721036,42.46456947923127,0.0,0.0,0.0,147.76000000000002,24.146543351400304,14.69560176298435,0.0,0.0,17.206343131828646,31.05381753120989,55.339218995633615,7.109797541277533,6.06636706846161,41.29811214162014,25.162972533162872,5.289446215192587,0.0,22.31579294217687,42.67861125980663,4.6592924535871525,-1.413284180445976,15.37055933132072,4.304708608254922,2.3228273022171835,1.7220460678899114,0.5172413793103449,38,5,9,2,1,3,2,0,2,7,5,9,7,1,1,2,5,2.5793,139.40800000000007,2,2,2,0,0,0,0,1,2,2,2,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC=C(C=C1)CCN2CCC34CCCCC3C2CC5=C4C=C(C=C5)O.C(C(C(=O)O)O)(C(=O)O)O -163,10.1526853338807,10.1526853338807,0.3113622054652898,0.3113622054652898,0.8380938279835294,377.528,346.2800000000001,377.235479232,148,0,0.11837774885913138,-0.5079556568759684,0.5079556568759684,0.11837774885913138,1.1071428571428572,1.9642857142857142,2.7857142857142856,16.46529029231526,9.52081282609699,2.530913613090481,-2.5884685190537238,2.556729870770936,-2.6065956489110267,5.448809928469344,-0.010648024127780506,2.7383422446074803,1.3917899164172307,846.1263904295492,19.13961743368832,16.86278893484934,16.86278893484934,13.692638457710297,10.888753343214082,10.888753343214082,9.005379486869215,9.005379486869215,7.782055155745786,7.782055155745786,6.4150728076560295,6.4150728076560295,-1.9999999999999993,4204976.44408129,18.055555555555557,7.111111111111111,2.9146005509641872,167.88286400403547,9.843390348640755,11.49902366656781,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,31.04074445123685,85.52259331564146,18.001587704457314,7.109797541277533,9.843390348640755,0.0,0.0,4.899909730850478,5.917906046161393,56.402582659026805,20.199310353102685,59.15492395432226,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,36.24758830794183,18.2566337152488,5.917906046161393,48.794462589721036,42.46456947923127,0.0,0.0,0.0,32.7,0.0,5.106527394840706,0.0,0.0,17.206343131828646,31.05381753120989,55.339218995633615,7.109797541277533,6.06636706846161,41.29811214162014,4.736862953800049,5.289446215192587,0.0,2.7720892384731672,10.1526853338807,4.6592924535871525,2.1239380417762455,15.37055933132072,8.83711601566233,2.3228273022171835,1.7220460678899114,0.52,28,1,3,2,1,3,2,0,2,3,1,3,4,1,1,2,5,4.7019000000000055,112.12280000000004,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC=C(C=C1)CCN2CCC34CCCCC3C2CC5=C4C=C(C=C5)O -164,9.25,9.25,0.0,-0.9814814814814812,0.3977153715084751,254.06099999999995,239.94899999999996,254.02698446800002,86,0,0.32719811224525835,-0.4780891485530972,0.4780891485530972,0.32719811224525835,0.9333333333333333,1.0666666666666667,1.0666666666666667,,,,,,,,,2.185689618289424,-5.8999999710863635e-08,159.97070772529537,11.983127663125442,8.088478626053002,9.650031438861832,6.45432478243242,3.381764268114849,3.381764268114849,1.5319372219415535,1.5319372219415535,0.449240852501722,0.449240852501722,0.0,0.0,-0.9457142857142857,535.4939564809089,23.692591179175253,23.138099594032123,97.04781955805805,102.43241489468934,20.426109579362823,0.0,0.0,0.0,0.0,11.938610575903699,0.0,9.589074368143644,0.0,0.0,13.157871367196995,0.0,33.8697822633397,13.213763929025836,51.732925997178405,11.938610575903699,0.0,0.0,0.0,0.0,13.213763929025836,25.309911580864757,0.0,0.0,0.0,0.0,0.0,0.0,45.578484084292356,31.306816417815583,0.0,0.0,25.309911580864757,0.0,0.0,0.0,115.06,11.938610575903699,9.589074368143644,0.0,34.93150597869778,0.0,12.152040213667762,0.0,0.0,0.0,13.157871367196995,20.426109579362823,0.0,0.0,18.5,30.458333333333332,0.0,-1.9629629629629624,0.0,1.6666666666666665,5.671296296296296,0.0,0.25,15,4,6,0,0,0,0,0,0,4,4,7,3,0,0,0,0,-0.5174999999999996,49.83720000000002,2,2,2,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CC(=O)O.C=CC(=O)O.C(CO)O.[Ti] -165,9.599537037037036,9.599537037037036,0.0,-1.1898148148148147,0.4361893721275749,296.09799999999996,279.96999999999997,296.037549152,102,0,0.3301633832338257,-0.47954077546948304,0.47954077546948304,0.3301633832338257,0.8888888888888888,1.0,1.0,,,,,,,,,2.1860521483143227,-7.987179442549309e-08,261.348055866671,14.593858127134677,10.134919596951065,11.696472409759895,7.555524430213337,4.160080766742391,4.160080766742391,2.7228177268285596,2.7228177268285596,0.8654427938431809,0.8654427938431809,0.0,0.0,-1.4357142857142855,1530.236503820026,25.418826367875575,15.564285714285708,36.534296864806606,119.32382122352634,20.426109579362823,6.606881964512918,0.0,0.0,0.0,17.90791586385555,0.0,14.383611552215466,0.0,0.0,13.157871367196995,13.847474399381248,32.86395110981047,0.0,56.527463181250226,17.90791586385555,0.0,0.0,0.0,13.847474399381248,6.606881964512918,24.30408042733553,0.0,0.0,0.0,0.0,0.0,0.0,44.94090740773129,36.10135360188741,0.0,13.847474399381248,24.30408042733553,0.0,0.0,0.0,132.13,24.514797828368465,9.589074368143644,0.0,32.86395110981047,0.0,0.0,13.847474399381248,0.0,0.0,13.157871367196995,25.220646763434644,0.0,0.0,28.317129629629626,30.79861111111111,0.3518518518518525,-3.0601851851851842,0.0,0.0,8.425925925925927,0.0,0.3,18,4,7,0,0,0,0,0,0,4,4,8,3,0,0,0,0,0.3549999999999999,59.621200000000016,3,1,1,0,0,0,0,0,3,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=C)C(=O)O.CC(=C)C(=O)O.C(C(=O)O)O.[Ti] -166,10.333822419059992,10.333822419059992,0.0,-1.1898148148148147,0.04196958017152392,692.8860000000005,616.2780000000005,692.507051072,274,0,0.328849903557252,-0.481230389785217,0.481230389785217,0.328849903557252,0.3695652173913043,0.5434782608695652,0.6956521739130435,,,,,,,,,2.9712954702028527,-3.274108669353949e-07,580.1706881970622,34.392848000357986,30.67439644618053,32.23594925898936,21.521850925402124,18.785978424428613,18.785978424428613,13.689654856341365,13.689654856341365,7.979493562973743,7.979493562973743,5.193157071761099,5.193157071761099,-0.9157142857142855,1326153274.0513027,51.90884057380482,44.08428571428571,61.99169910069785,298.92140649099997,20.426109579362823,6.606881964512918,0.0,0.0,0.0,17.90791586385555,9.589074368143644,4.794537184071822,0.0,0.0,181.7946677489868,24.677455338174806,34.55938529552396,0.0,56.527463181250226,17.90791586385555,0.0,0.0,11.835812092322787,207.47795424069085,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.94090740773129,36.10135360188741,11.835812092322787,207.47795424069085,0.0,0.0,0.0,0.0,132.13,24.514797828368465,9.589074368143644,0.0,21.71774204967194,12.841643245852019,37.51909858402682,141.25807570437226,0.0,0.0,27.694948798762496,25.220646763434644,0.0,0.0,29.78570039367554,32.05144493625201,0.0,-0.765939382288862,0.0,34.64437626421029,8.451084454817693,0.0,0.9210526315789473,46,4,7,0,0,0,0,0,0,4,4,8,31,0,0,0,0,11.43759999999999,188.9451999999995,3,1,1,0,0,0,0,0,3,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,0,CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.C(C(=O)O)O.[Ti] -167,10.333822419059992,10.333822419059992,0.0,-0.9351851851851849,0.11875394604396482,480.5090000000002,432.12500000000017,480.2930355559999,184,0,0.3301633832338257,-0.481230389785217,0.481230389785217,0.3301633832338257,0.7096774193548387,1.0,1.2258064516129032,,,,,,,,,2.67948801412633,-2.751817914351603e-07,385.5307596569008,23.623109575743264,20.203516512288488,21.76506932509732,14.182845630151165,11.507973028027154,11.507973028027154,8.101597460853153,8.101597460853153,4.387207777853016,4.387207777853016,2.5965785358805498,2.5965785358805498,-0.6857142857142857,1069785.5896399373,37.62034731706133,31.500020820463828,48.14125924245022,204.96109175721935,20.426109579362823,0.0,0.0,0.0,0.0,11.938610575903699,4.794537184071822,4.794537184071822,0.0,0.0,97.4762695580919,19.262464868778025,33.71166820266722,13.213763929025836,51.732925997178405,11.938610575903699,0.0,0.0,5.917906046161393,110.66271432003605,13.213763929025836,12.152040213667764,0.0,0.0,0.0,0.0,0.0,0.0,45.578484084292356,31.306816417815583,5.917906046161393,110.66271432003605,12.152040213667764,0.0,0.0,0.0,115.06,11.938610575903699,9.589074368143644,0.0,40.504610508767044,6.4208216229260096,18.75954929201341,77.55277505187675,0.0,0.0,20.426410082979746,20.426109579362823,0.0,0.0,19.93335945609703,31.65882431997786,0.17592592592592626,-0.7232474689222086,0.0,17.32218813210514,8.966282968149589,0.0,0.8333333333333334,31,4,6,0,0,0,0,0,0,4,4,7,17,0,0,0,0,5.8040000000000065,123.73320000000011,2,2,2,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,CC(C)CCCCCCCCCCCCCCC(=O)O.CC(=C)C(=O)O.C(CO)O.[Ti] -168,9.771851851851853,9.771851851851853,0.41099891345427053,-2.266203703703704,0.4469652119306215,511.6150000000001,474.31900000000036,511.25700252399986,200,0,0.33542658750566945,-0.4967572332492478,0.4967572332492478,0.33542658750566945,1.027027027027027,1.7297297297297298,2.3783783783783785,16.46597720904667,9.52077913144315,2.531662907131514,-2.588734657731811,2.557336116675067,-2.6067158006889732,5.82528186910128,-0.1652735030551173,2.919634186524738,2.746666379500829e-07,1072.91766829548,26.578775022443743,21.252977109845816,21.252977109845816,17.762893222730696,13.037006210922248,13.037006210922248,10.390680822369882,10.390680822369882,8.494514042634256,8.494514042634256,6.655744292918635,6.655744292918635,-2.94,183483312.66969302,27.10438216465533,11.627271207270422,5.660941043062167,217.05420907182662,25.162972533162872,5.749511833283905,12.207932775496605,0.0,0.0,11.938610575903699,4.899909730850478,9.589074368143644,0.0,0.0,49.239845656621675,73.38985917871823,18.001587704457314,7.109797541277533,34.752046901306514,11.938610575903699,0.0,4.899909730850478,5.917906046161393,68.61051543452342,20.199310353102685,65.22129102278387,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,75.71371384386426,27.84570808339244,5.917906046161393,48.794462589721036,48.53093654769288,0.0,0.0,0.0,127.53,24.146543351400304,9.589074368143644,0.0,0.0,5.41499046939678,17.70925870859326,63.59871566400422,18.236700524671523,0.0,53.430846278543356,25.162972533162872,5.592620098875822,0.0,22.371490221088436,32.52592592592593,5.0987742142183885,-1.668902647634644,18.63453192716287,4.771986891392103,2.455751999874024,1.801154702430406,0.5172413793103449,37,4,8,2,1,3,2,0,2,6,4,8,7,1,1,2,5,2.8737000000000013,137.74320000000006,2,2,2,0,0,0,0,0,2,2,2,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC2=C(CC3C4C2(CCCC4)CCN3CCC5=CC=CC=C5)C=C1.C(C(C(=O)O)O)(C(=O)O)O -169,10.612890261709776,10.612890261709776,0.0,-4.106713907568434,0.22015383973477665,387.8860000000001,368.73400000000004,387.03417204799996,124,0,1.0,-1.0,1.0,1.0,1.2608695652173914,1.9130434782608696,2.4782608695652173,,,,,,,,,2.6783603968552376,2.4199990711420413e-06,761.713306095658,15.620955864630139,13.757795474417806,18.146717582291714,9.814680367203312,6.72743776065052,9.12128461076787,5.031180466388095,7.789556855660668,3.4310639386262243,5.28243940528837,2.3772810937056392,3.992700140596426,0.10999999999999982,41908.3051295939,23.11,9.556186085067864,6.156515627778858,169.04631930477063,21.69664598867039,16.994188155665583,0.0,10.524324414469028,0.0,29.557286032607934,0.0,8.417796984328938,4.567099647791355,0.0,11.336785877934737,18.90801031431363,31.230146566286646,17.22792440031109,64.23882865339861,31.671533371053656,0.0,0.0,0.0,33.23387405114585,12.862651148024323,22.70380932547298,0.0,5.749511833283905,51.268281795379316,0.0,5.749511833283905,11.336785877934737,25.833198006043624,16.662883264946128,13.847474399381248,23.412718434401782,12.13273413692322,0.0,10.216620634085363,0.0,70.31,10.118126859033554,12.9705468580193,0.0,47.7171728005347,19.386399651764595,26.537207655919033,0.0,18.44658341921227,19.913841467842857,10.633466716252965,4.736862953800049,40.488162929764194,1.68356390936004,0.0,1.1552163643235074,2.193950538548753,0.5786901397764496,4.114031491454606,1.0641239921894683,4.7535292391941475,-2.44793527127783,0.5,23,0,5,0,0,0,1,1,2,5,0,9,6,0,0,0,2,-3.8523599999999956,81.84420000000004,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,CC1=CC2=C(C=C1OC)SC(=[N+]2CCCCS(=O)(=O)[O-])C.[Na+].[Cl-] -170,6.295474892176882,6.295474892176882,0.7971558746955569,0.7971558746955569,0.6157906008007072,372.96500000000015,347.76500000000004,372.14269748000004,132,0,0.056730031162717943,-0.33955084731830415,0.33955084731830415,0.056730031162717943,1.08,1.84,2.68,35.495691935268624,10.158242808719233,2.2381827807923567,-2.3350937590223673,2.4819446874074504,-2.321145091742971,7.993776920312436,0.24388100062781418,3.1596795991736815,1.5080134148552653,742.4259502830741,17.225403871315223,14.74918957629585,16.32161510324203,12.220346690612278,9.264192861579167,10.458653915516122,7.105912954481876,8.626125691440686,5.428330321133738,6.793695802755401,4.049194190154023,5.291644566558058,-1.1599999999999997,1005195.1902443216,17.263681983648755,7.608501177764168,3.6911487149443674,159.7073576407257,9.799819461700956,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.33720222239887,63.186728599675845,27.400197499837414,11.374772549367124,0.0,34.73759738899076,0.0,4.899909730850478,0.0,47.936915894813566,25.037094525352817,47.487202792972596,0.0,0.0,4.899909730850478,11.374772549367124,0.0,23.36282483962363,31.078935354500782,0.0,0.0,32.10410811463005,52.25553643026682,5.022633313741326,0.0,0.0,6.48,0.0,0.0,0.0,0.0,0.0,30.57480857764045,46.84902599210672,0.0,17.828252017852726,53.245693855147806,11.600939890232516,0.0,8.139869302463698,7.652931950043392,0.8118562948595419,2.5606532921810707,0.0,15.752768767116407,6.711727728306913,2.188840309271857,2.2924634668682287,0.42857142857142855,25,0,2,1,1,2,2,0,2,3,0,4,5,1,0,1,4,6.207200000000005,108.52600000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)C4CCCC4 -171,13.25749357422757,13.25749357422757,0.614655200566095,-4.35411497180369,0.4719940541284575,404.50100000000015,381.31700000000006,404.153404396,148,0,0.41598698505793,-0.33958108910605783,0.41598698505793,0.33958108910605783,0.9642857142857143,1.6428571428571428,2.3214285714285716,32.16658136313978,10.120510029748532,2.3279382781129287,-2.3356209436143893,2.489660460870411,-2.2924067074988863,7.993771251794077,-0.13713451259377699,2.6631586456620253,1.865762352343736,837.9157765863271,20.148053602125596,15.582468791503928,16.398965372431654,13.4352015158676,9.135696962302676,9.952193543230402,6.592166903752853,7.675943860239679,4.583686182618495,5.713954561452418,3.3212258542734228,4.397332675636161,-2.1799999999999997,1801818.5712128477,20.55159537976754,8.881427604531796,4.619321821922842,167.89226482618005,4.899909730850478,0.0,0.0,0.0,0.0,6.176298517443475,4.899909730850478,0.0,13.171245143024459,13.157871367196995,36.046659299982096,36.75265696523406,35.96999257468585,16.93822404106412,13.171245143024459,23.13665749875824,0.0,4.899909730850478,0.0,22.388087091405033,31.07893535450078,73.33793255179303,0.0,0.0,4.899909730850478,24.546017692391587,0.0,11.761884949391115,31.078935354500782,6.176298517443475,0.0,11.984273114623004,77.5654480111316,0.0,0.0,0.0,6.48,11.73975000914047,13.171245143024459,0.0,0.0,12.232142680596137,47.59981113484445,17.828252017852726,6.06636706846161,41.31741821836468,18.057781098047474,0.0,39.772480722682715,1.5156405364283247,6.123304070084824,0.0,0.9648191107633755,0.0,11.859824362596278,0.1586378942008897,10.521959969910267,0.0,0.2727272727272727,28,0,2,0,1,1,2,0,2,3,0,6,8,0,0,0,3,6.372200000000005,110.46600000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,0,0,0,2,0,0,0,0,2,0,2,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CCN(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F)CC=C -172,2.5276851851851854,2.5276851851851854,0.0,0.0,0.5668473901697471,391.02400000000017,359.77600000000007,390.18964767200004,142,0,0.05553326174238345,-0.3395852853201124,0.3395852853201124,0.05553326174238345,1.0,1.6923076923076923,2.3846153846153846,35.45300148866051,9.818368583536715,2.2577188087563043,-2.346555656179507,2.4875546843432885,-2.258321558104802,7.993770621200015,0.4021160529638192,2.6003255857963246,2.4299976787523256e-06,742.672148478708,18.026733258565958,16.580802781001218,18.21379594285667,11.919852082725852,9.258388921679444,10.07488550260717,7.798194795210636,8.88197175169746,5.278106398410886,6.408374777244813,3.240350819297188,4.316457640659925,-1.16,424768.3850910012,21.143606859070825,8.685527401454435,4.385764423683877,168.9279579343193,9.799819461700956,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,50.732197753847814,68.72565385205918,16.335723356948126,11.374772549367124,0.0,35.543690659938214,0.0,4.899909730850478,0.0,48.81881226535623,32.08476650803001,48.02802097092827,0.0,0.0,4.899909730850478,11.374772549367124,0.0,24.16891811057109,32.08476650803001,5.41499046939678,0.0,39.17630633662088,52.255536430266815,0.0,0.0,0.0,6.48,0.0,0.0,0.0,17.822023630576755,0.0,25.93115605767717,26.72919099209967,0.0,11.761884949391115,87.13094450535847,0.0,0.0,1.9008587910472827,7.5312428613420686,0.0,4.3790988887839095,0.0,15.872254503653314,2.308516999775117,9.127429151444527,4.297265470620449,0.45454545454545453,26,0,2,0,1,1,2,0,2,3,0,4,6,0,0,0,3,6.350400000000007,117.74900000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)(C)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.Cl -173,14.157750377928949,14.157750377928949,0.0,-1.3120988529156528,0.5732201714947786,408.5640000000003,376.3080000000001,408.2082785039999,156,0,0.1544605070144307,-0.6217825010441433,0.6217825010441433,0.1544605070144307,1.0,1.6071428571428572,2.2142857142857144,32.19730564511357,9.864466087002638,2.3810660213138943,-2.4573085388868905,2.477826726001445,-2.4289416942757205,7.851572524912648,0.36713501923689257,2.5829510710459846,1.9599990719171287e-06,848.5394938201571,19.112519696192862,17.28194429027853,18.09844087120626,12.142700968526967,9.046969602401346,10.196799516662404,8.289098225509479,9.706208515329635,4.946315730662855,6.435700865893322,3.4340115617919578,4.866525737630727,-1.6099999999999999,500121.31818020775,24.427893141341418,8.816484507528639,4.349201344722927,169.58081734068202,21.059546427390494,9.79096695103555,11.374772549367124,0.0,0.0,0.0,4.646338851809496,4.208898492164469,0.0,0.0,38.970312804456704,37.20652006337137,25.098312165761808,17.344325448816882,15.161282163927194,22.174341592271432,0.0,9.546248582659974,0.0,42.397990642430216,27.18485677717953,53.235273995705555,0.0,0.0,4.646338851809496,11.374772549367124,0.0,0.0,47.24604867195721,16.214559512301086,5.20725302477729,32.75548471369488,52.255536430266815,0.0,0.0,0.0,106.37,15.445907894713804,9.41615151694176,0.0,16.367374141159505,27.71049590631525,18.52902952053558,0.0,0.0,56.559913444585646,25.67112132992235,0.0,12.560012361426054,0.0,3.3815203766691866,14.157750377928949,2.2750432387461164,0.0,13.255815460443436,0.7744590104560342,7.685267266628874,2.7156874632569066,0.42857142857142855,28,4,6,0,1,1,2,0,2,3,0,7,4,0,0,0,3,2.9033000000000033,116.34500000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CC(C)(C)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3[N+]2(CCCN(C)C)[O-].O.O -174,2.6053240740740744,2.6053240740740744,0.6166666666666666,0.6166666666666666,0.7884132144266702,310.46600000000007,288.29,310.15036970399996,114,0,0.05550024882259865,-0.33641832775453134,0.33641832775453134,0.05550024882259865,0.9090909090909091,1.4545454545454546,2.0,32.16658085984874,10.0067442194479,2.303968468481759,-2.422304902644576,2.4912902313347343,-2.4328315183682836,7.993766218792628,0.22220048987864038,2.5956073426986186,1.7202094298106674,616.4896887450093,14.940946820939052,13.034361810103153,13.85085839103088,10.86450464295571,8.24064797425502,9.057144555182745,6.072949279359782,7.156726235846608,4.8389642907565715,5.969232669590498,3.6203620600370154,4.692420546898077,-1.4499999999999997,216785.12526218864,14.16196532651764,5.976536010714264,2.423927841491832,136.67420718505082,9.799819461700956,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.951090422928175,43.651867925611036,28.92232059200866,11.374772549367124,0.0,23.13665749875824,0.0,4.899909730850478,0.0,35.598188225726155,24.534178948588202,48.53093654769288,0.0,0.0,4.899909730850478,11.374772549367124,0.0,11.761884949391115,30.576019777736168,0.0,0.0,19.765380445542643,58.32190349872843,0.0,0.0,0.0,6.48,0.0,0.0,0.0,0.0,6.041840829147961,0.0,53.641651963992416,0.0,11.761884949391115,65.25449320908446,0.0,0.0,1.9032183536995042,7.9439801954732525,0.0,2.7799045729402874,0.0,18.326422745023933,2.5023318216175356,5.877475644578819,0.0,0.3684210526315789,22,0,2,0,2,2,2,0,2,3,0,3,2,0,1,1,4,4.7736000000000045,94.28200000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN1CCC(CC1)N2C3=CC=CC=C3SC4=CC=CC=C42 -175,4.397995333711856,4.397995333711856,0.897597108479143,0.897597108479143,0.721040000694613,399.6290000000001,370.3970000000001,399.180289928,144,0,0.05525579739349145,-0.3395934833583031,0.3395934833583031,0.05525579739349145,0.9259259259259259,1.7037037037037037,2.5185185185185186,32.166608365521974,10.110309600997214,2.2320436546280695,-2.350645159552194,2.4783331734341836,-2.4465584369100117,7.993811746180387,0.1533200820363805,2.688327959600414,1.492454041316535,771.9032488446305,18.63961743368832,16.10251558747001,17.81343935939765,13.241514740667455,9.935207375077129,11.384159488038533,7.49557866825308,9.02656922023986,5.54341925104309,6.8790627943367975,3.9273825260697883,5.345021570513018,-1.1400000000000001,2094401.0401418137,19.18837139074145,8.907737578262504,4.478379346875707,172.68393386184567,14.699729192551434,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.628789148012991,0.0,29.960986154775945,62.015845006732,42.514748980598426,11.374772549367124,0.0,35.76544664677123,0.0,9.799819461700956,0.0,22.63261019688757,56.96897375574991,48.02802097092827,0.0,0.0,4.899909730850478,11.374772549367124,0.0,24.39067409740411,61.86888348660038,6.4208216229260096,0.0,11.984273114623004,52.255536430266815,0.0,0.0,0.0,9.72,0.0,0.0,0.0,0.0,0.0,18.718431635585375,65.87379464458856,0.0,11.761884949391115,76.8407598024729,0.0,0.0,6.3034800369161665,10.315939993125967,0.0,4.100307573622685,0.897597108479143,15.77573601156784,2.2247529028595876,7.0502536410748915,2.2208216212426066,0.45454545454545453,27,0,3,0,2,2,2,0,2,5,1,5,6,0,1,1,4,4.399100000000004,120.12400000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,0,0,1,0,0,0,0,0,0,2,1,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCN(CC1)CCCN2C3=C(C=C(C=C3)CCS)SC4=CC=CC=C42 -176,2.510462962962963,2.510462962962963,0.07273148148148167,-0.07273148148148167,0.7493930035639271,312.482,288.29,312.16601976799996,116,0,0.09251162538062709,-0.32091372372964816,0.32091372372964816,0.09251162538062709,0.8636363636363636,1.3181818181818181,1.7727272727272727,32.16658085510312,10.065006937544569,2.368673779394485,-2.4923262914928292,2.5053916633197475,-2.5521826433953323,7.99377103169299,0.1395289293953266,2.5274663248432425,2.178956968400181,616.4896887450093,15.742276208189782,13.835691197353883,14.65218777828161,10.590883488606961,8.004045114249802,8.820541695177527,6.039638943941726,7.123415900428552,4.516764767257384,5.64703314609131,3.4330772315626534,4.491013556002296,-1.4499999999999997,116465.64824877662,15.445865802036371,5.976536010714264,2.423927841491832,137.68003833858006,4.899909730850478,0.0,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,49.8748276226188,51.20245548505284,9.79096695103555,17.037632584737036,0.0,23.13665749875824,0.0,4.899909730850478,0.0,43.148775785167956,17.989422542675626,48.53093654769288,0.0,0.0,4.899909730850478,11.374772549367124,0.0,11.761884949391115,23.652282578045543,0.0,0.0,27.694948798762496,58.32190349872843,0.0,0.0,0.0,6.48,0.0,0.0,0.0,5.662860035369912,0.0,13.08951281182515,21.165739500402672,0.0,11.761884949391115,86.02570480815636,0.0,0.0,1.8690915532879817,7.680937263794408,0.0,2.5441203703703708,0.0,17.45589191232048,0.0,11.199958900226758,0.0,0.3684210526315789,22,0,2,0,1,1,2,0,2,3,0,3,4,0,0,0,3,5.367200000000005,96.14600000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(CC)C(C)(C)N1C2=CC=CC=C2SC3=CC=CC=C31 -177,2.591435185185185,2.591435185185185,0.6151851851851851,0.6151851851851851,0.7706879454071721,296.4390000000001,276.279,296.13471963999996,108,0,0.05550024881073907,-0.33641833119113446,0.33641833119113446,0.05550024881073907,0.8571428571428571,1.380952380952381,1.9523809523809523,32.16658079234978,10.0111184985155,2.299954490620936,-2.4171132612007473,2.490925810978629,-2.420122869997745,7.993765480038051,0.2546100974043572,2.5347300567707536,1.7800235971943146,601.6715154101539,14.233840039752504,12.327255028916605,13.143751609844331,10.326499840494925,7.664527022551594,8.48102360347932,5.941963449876662,7.025740406363488,4.5227365247397335,5.653004903573659,3.3797589979322837,4.451817484793345,-1.4499999999999997,124100.38357949609,13.229441104026037,5.392574698974284,2.344771569094595,130.30926507065422,9.799819461700956,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.027353223237554,57.244296314200795,15.832807780183511,11.374772549367124,0.0,23.13665749875824,0.0,4.899909730850478,0.0,28.67445102603553,25.037094525352817,48.53093654769288,0.0,0.0,4.899909730850478,11.374772549367124,0.0,11.761884949391115,31.078935354500782,0.0,0.0,12.841643245852019,58.32190349872843,0.0,0.0,0.0,6.48,0.0,0.0,0.0,0.0,6.041840829147961,0.0,47.09689555807985,0.0,11.761884949391115,65.37842799207102,0.0,0.0,1.898712180859998,7.797696759259258,0.0,2.7699130763416484,0.0,18.27462490551776,2.4798318216175357,2.38619708994709,2.2263574997900397,0.3333333333333333,21,0,2,0,2,2,2,0,2,3,0,3,1,0,1,1,4,4.383500000000004,89.66500000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC(CC1)N2C3=CC=CC=C3SC4=CC=CC=C42 -178,13.072743842907535,13.072743842907535,0.07221564783320678,-1.8240740740740737,0.6910145279853569,446.5690000000003,416.3290000000002,446.18754305999994,168,0,0.4143587214951982,-0.4728148209556821,0.4728148209556821,0.4143587214951982,0.967741935483871,1.5483870967741935,2.096774193548387,32.197305847987835,9.86506187415002,2.2874118062339623,-2.3407145443056154,2.4303626337611712,-2.2772305450729555,7.85175617382079,-0.15927825636582757,2.69295213236849,5.013332597336336e-07,970.1723912411255,23.34457050376174,18.58461977174231,19.401116352670037,14.429446675966435,9.96985730253011,11.119687216791169,8.587729723617809,10.004840013437965,4.841286049073049,6.330671184303516,3.2227080672534525,4.58068664384223,-2.7100000000000004,3749666.5491098855,24.558468235552198,10.06490166748656,6.1462433849335945,185.3082938323859,20.012874251382367,0.0,0.0,0.0,0.0,11.938610575903699,0.0,13.79797286030811,0.0,0.0,38.970312804456704,62.304832229133176,6.544756405912575,31.96530854330698,24.011027649989522,34.11295216817513,0.0,4.899909730850478,0.0,42.397990642430216,32.08476650803001,48.02802097092827,0.0,0.0,4.899909730850478,11.374772549367124,0.0,0.0,58.44533036577958,25.80363388044473,0.0,32.75548471369488,52.255536430266815,0.0,0.0,0.0,98.15,22.738179618808005,4.208898492164469,0.0,5.41499046939678,0.0,40.67607393515383,5.563451491696996,0.0,18.19910120538483,68.93184329997365,19.802129157825057,13.072743842907535,0.0,24.607029635928445,14.782407407407407,3.5320339794868563,-3.6481481481481475,14.513732127110101,1.0626534549004787,8.62458416005291,3.0918524292433016,0.391304347826087,31,2,7,0,1,1,2,0,2,5,2,8,4,0,0,0,3,3.709600000000002,121.70700000000011,2,0,0,0,0,0,0,0,2,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3N2CCCN(C)C.C(=O)(C(=O)O)O -179,13.072743842907535,13.072743842907535,0.07221564783320678,-1.1122377418045415,0.80256715113627,356.5350000000002,328.31100000000004,356.19223451600004,134,0,0.08916763458269684,-0.3394358066365698,0.3394358066365698,0.08916763458269684,1.0,1.68,2.36,32.19730535279749,9.86506203979448,2.2870713669433416,-2.34071452035806,2.430257543594273,-2.2772305074304904,7.851749290775669,0.40209608602307856,2.56081850612476,2.0698043855603636,792.7233256605446,18.18986996538249,15.87369599981467,16.690192580742398,11.786712265874597,8.86439541656629,10.01422533082735,7.977424594800843,9.394534884621,4.658332289488855,6.147717424719322,3.2227080672534525,4.58068664384223,-1.6499999999999997,356568.3687928116,18.150392143132244,6.926957923741564,3.65096277398824,153.66106674558392,9.799819461700956,0.0,0.0,0.0,0.0,0.0,0.0,4.208898492164469,0.0,0.0,38.970312804456704,62.304832229133176,6.544756405912575,31.96530854330698,4.208898492164469,22.174341592271432,0.0,4.899909730850478,0.0,42.397990642430216,32.08476650803001,48.02802097092827,0.0,0.0,4.899909730850478,11.374772549367124,0.0,0.0,36.29366500019448,16.214559512301086,0.0,32.75548471369488,52.255536430266815,0.0,0.0,0.0,23.550000000000004,10.799569042904308,4.208898492164469,0.0,5.41499046939678,0.0,40.67607393515383,5.563451491696996,0.0,18.19910120538483,68.93184329997365,0.0,13.072743842907535,0.0,6.407955561854372,0.0,3.5320339794868563,0.0,14.513732127110101,1.0626534549004787,8.62458416005291,3.0918524292433016,0.42857142857142855,25,0,3,0,1,1,2,0,2,3,0,4,4,0,0,0,3,4.554000000000005,106.43540000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3N2CCCN(C)C -180,11.773852992796446,11.773852992796446,0.03413612500147467,-0.03413612500147467,0.6338030951314162,259.349,238.18099999999995,259.157228912,102,0,0.1891547109950821,-0.4284036409172627,0.4284036409172627,0.1891547109950821,1.105263157894737,1.894736842105263,2.6842105263157894,16.466409512856142,10.034270673016914,2.030695218032061,-2.057723738796257,2.1439206776117676,-2.0570230699529746,5.787496759606392,0.19774072707873253,2.4278809945771,2.09096341255865,601.210689428807,13.664925939000156,11.432067514531196,11.432067514531196,9.21954535281284,7.056632344149625,7.056632344149625,5.040273099764444,5.040273099764444,3.509361820805715,3.509361820805715,2.376891141374768,2.376891141374768,-1.7699999999999996,23096.43190141195,13.656800957714388,6.412265532422553,3.369646568808841,113.00707627126803,5.20725302477729,0.0,5.428790391900541,0.0,0.0,0.0,4.794537184071822,0.0,4.7304076419062255,0.0,38.67339075985627,30.537828874472233,17.649434854539482,5.516700717616262,5.20725302477729,10.902924932081056,0.0,4.7304076419062255,0.0,45.448666937246685,0.0,46.249090913128875,0.0,0.0,5.428790391900541,0.0,0.0,0.0,9.937660666683517,6.4208216229260096,0.0,44.59129680601767,35.25684902953134,0.0,10.902924932081056,0.0,42.230000000000004,0.0,10.001790208849112,0.0,5.428790391900541,10.902924932081056,17.572050887758245,43.509948623475715,0.0,18.19910120538483,6.923737199690624,0.0,1.0017475784697105,0.0,11.773852992796446,10.231071096771368,1.7108004068375648,0.0,7.115072014725694,8.622563603724316,2.2115589733415657,0.0,0.4375,19,1,3,0,0,0,1,1,2,3,1,3,6,0,0,0,2,3.7517000000000023,77.85550000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,CCCCCCCC1=CC2=C(C=C1)N(C=CC2=O)O -181,11.828064295162509,11.828064295162509,0.0,-3.440350620958258,0.5949597107868368,303.8149999999999,285.67099999999994,303.080825496,106,0,0.24006216432920094,-0.3987277210930627,0.3987277210930627,0.24006216432920094,1.1578947368421053,1.7894736842105263,2.3684210526315788,35.45300122577666,10.18801639554809,2.11689725611356,-2.0608086132807766,2.1095728645011613,-2.242713310554453,7.891054440960365,0.5746638691602601,2.3396979796819464,3.2399977200016916e-06,508.7711876804501,13.432875131431278,10.50249200923628,12.135485171091732,8.559678737419713,5.782337542374455,7.265500789968848,3.9355840035077723,5.702537234280169,2.4478396952025703,3.9247716349585997,1.4426802437291886,2.516800966174025,-1.29,9012.516617734858,17.71,8.750022566212932,6.431891170211688,119.81725751293061,5.733667477162185,0.0,0.0,10.023291153407584,0.0,0.0,0.0,13.139891848781026,5.261891554738487,12.407033161179976,6.4208216229260096,37.107111519698464,18.652964303522147,10.964704788310048,8.417796984328938,28.11771058927112,5.261891554738487,4.722094864452088,0.0,30.578769967221813,12.27842388307476,24.26546827384644,0.0,6.069221312792274,10.455762341614273,5.687386274683562,0.0,12.407033161179976,14.962553390241514,10.023291153407584,11.33111286753076,25.683286491704038,29.160951749364216,0.0,0.0,0.0,95.97999999999999,10.023291153407584,8.417796984328938,0.0,17.302516636697753,18.652964303522147,19.26246486877803,12.13273413692322,12.13273413692322,0.0,10.791316177244362,10.995559031900672,26.176291808390022,0.0,0.21641190581170777,8.351381134981875,6.029370451229148,0.0,8.128553150867209,2.9013001723238014,0.3870419973544974,-3.440350620958258,0.4166666666666667,19,3,5,0,0,0,1,0,1,4,2,7,7,0,0,0,1,2.0528800000000005,77.37190000000002,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,4,0,C1=CC(=CC=C1N)S(=O)(=O)NCCCCCC#N.Cl -182,8.816527777777779,8.816527777777779,0.0,-0.22222222222222232,0.32117811572705407,375.3899999999999,343.1339999999999,374.130355844,128,0,2.0,-1.0,2.0,1.0,0.5238095238095238,0.6666666666666666,0.6666666666666666,,,,,,,,,2.4584723256580214,-7.111111007407407e-08,134.79327075638815,14.656854249492383,13.908744358697216,17.62897141697023,8.485281374238573,6.9217653135597335,6.9217653135597335,5.04666909440677,5.04666909440677,4.341640786499872,4.341640786499872,1.4944271909999152,1.4944271909999152,1.6797402597402598,5664.3202383160815,34.10314764387521,19.725866273614006,12.732437282926767,172.08821917762177,45.24017590172277,0.0,0.0,0.0,0.0,37.738234506165625,0.0,0.0,0.0,0.0,27.694948798762496,25.683286491704038,10.82998093879356,26.427527858051672,45.24017590172277,37.738234506165625,0.0,0.0,10.82998093879356,53.378235290466534,26.427527858051672,0.0,0.0,0.0,24.814066322359952,0.0,0.0,0.0,84.59187194358012,0.0,10.82998093879356,53.378235290466534,0.0,0.0,0.0,0.0,80.92,0.0,0.0,0.0,99.8098096253708,0.0,25.683286491704038,0.0,0.0,27.694948798762496,0.0,20.426109579362823,0.0,0.0,0.0,35.266111111111115,-0.44444444444444464,0.0,0.0,3.375,8.303333333333333,0.0,1.0,21,4,4,0,0,0,0,0,0,4,4,7,8,0,0,0,0,-4.817999999999992,80.12720000000004,0,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(CC)(CO)CO.CCC(CC)(CO)CO.[Cl-].[Cl-].[Ca+2] -183,10.067314814814814,10.067314814814814,0.0,-1.1898148148148147,0.47640446343794524,368.1640000000001,352.03600000000006,368.03754915199994,126,0,0.328849903557252,-0.5072100278982061,0.5072100278982061,0.328849903557252,0.8333333333333334,1.125,1.2916666666666667,,,,,,,,,2.566490178900631,0.0,594.3279820149793,17.664925939000156,12.49420872647423,14.055761539283061,10.955126120231855,6.24818102345189,6.24818102345189,3.905186136828369,3.905186136828369,2.26270354056682,2.26270354056682,1.1743738830356911,1.1743738830356911,-2.4757142857142855,85533.41819222133,23.785623650054855,14.137918363354146,10.283735578612086,152.62756301364323,20.426109579362823,18.105905631080727,12.57232104625911,0.0,0.0,5.969305287951849,9.589074368143644,4.794537184071822,0.0,0.0,24.26546827384644,24.26546827384644,21.71774204967194,11.126902983393991,56.527463181250226,18.54162633421096,0.0,0.0,0.0,0.0,6.606881964512918,59.65783953108687,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,45.5746178780867,26.51227923374376,0.0,20.715977351537635,48.53093654769288,0.0,0.0,0.0,132.13,12.576187252464766,9.589074368143644,0.0,33.21676571623975,23.699224029653102,0.0,12.13273413692322,36.39820241076966,0.0,0.0,25.220646763434644,0.0,0.0,29.252685185185186,32.77472222222222,0.6620370370370376,-1.1203703703703696,12.801296296296297,1.2407407407407405,-0.7777777777777777,0.0,0.0625,24,4,7,0,0,0,2,0,2,6,4,8,3,0,0,0,2,1.4701999999999997,81.71020000000001,1,1,1,0,0,0,0,2,1,1,3,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C(=C1)C=O)O.C1=CC=C(C(=C1)C=O)O.C(C(=O)O)O.[Ti] -184,12.938683576155277,12.938683576155277,0.0,-0.31177117143123345,0.08583985051282045,857.9509999999998,793.4390000000001,856.4160349480001,324,0,0.16242459467659762,-0.4115095219374226,0.4115095219374226,0.16242459467659762,0.559322033898305,0.864406779661017,1.152542372881356,35.45400551446627,9.77018948661965,2.3755853260336846,-2.3962853430110327,2.410949491994347,-2.408006351685403,5.960122275013643,-0.05006560289471687,3.225886398071786,3.8709675385015706e-07,1675.6485980053378,39.9698337906181,34.99721847082655,36.630211632682006,27.041611428059497,20.335197010839607,20.335197010839607,15.652921473869474,15.652921473869474,11.883009360942959,11.883009360942959,8.182883819664644,8.182883819664644,-3.5399999999999983,2178746534045.8298,51.60043842336035,25.283601590364704,14.850732037366319,362.12333509536137,25.58349495149412,11.63444168209179,11.566489892729878,0.0,0.0,0.0,9.589074368143644,8.78083009534964,0.0,24.814066322359952,59.65783953108687,150.80304297155337,50.27182297009699,11.202101621967376,33.31982220697475,36.38055621508983,0.0,10.633577208012662,0.0,114.18311715475669,27.30910789438022,142.07702372765954,0.0,0.0,10.633577208012662,8.78083009534964,0.0,24.814066322359952,56.43547128128738,20.675827529567474,25.481916081473038,120.01964279343777,97.06187309538579,0.0,0.0,0.0,108.16000000000001,0.0,18.369904463493285,0.0,64.69329135503037,36.05222788754193,77.29772904108526,46.519274240634424,24.26546827384644,14.219595082555067,73.01198815508678,9.473725907600098,37.81413961379414,0.0,24.29024975051157,7.18439678340472,5.881986129203254,-0.4786994913763962,29.868971845799024,10.796716591215947,5.847250992465369,3.628321118315707,0.4583333333333333,59,4,7,2,0,2,4,0,4,6,2,11,16,2,0,2,6,10.36113999999999,238.28819999999934,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,4,0,0,0,0,0,0,2,0,0,4,0,0,0,0,0,0,2,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,CC1=CC=C(C=C1)C2(CCC(CC2)NCCCC(=O)C3=CC=C(C=C3)F)OC.CC1=CC=C(C=C1)C2(CCC(CC2)NCCCC(=O)C3=CC=C(C=C3)F)OC.O.Cl.Cl -185,12.12297973356009,12.12297973356009,0.061311728395061715,-3.1532947530864206,0.7209416707441678,228.17899999999992,213.05899999999997,228.08392079,84,0,0.3430820223284979,-0.3059652313164036,0.3430820223284979,0.3059652313164036,1.3571428571428572,2.0,2.4285714285714284,31.18997112646428,10.472544117007182,2.3267236015980437,-2.3214131725771128,2.473858594877504,-2.355929641298346,7.5391504157927995,0.21366561514235977,2.186110700925019,2.5822640284816725,201.8664756744443,10.441311299868556,7.91660018625193,8.811027377251847,6.726492059082182,4.597961710466701,6.175472049306881,2.9469275437115803,5.1278578269660064,1.956624335279722,4.2571272467259975,1.2783103907847326,3.2279410854399337,-0.030000000000000027,1442.8330626105126,12.041581961345743,5.754825014423039,2.984333071807897,82.1660733595874,4.5237471617118175,13.349181944549816,0.0,0.0,0.0,7.670279738874966,4.565048284931329,18.53854134834809,0.0,0.0,0.0,6.4208216229260096,19.634269217737724,6.606881964512918,17.869625541992786,7.670279738874966,0.0,9.757711252998451,0.0,6.4208216229260096,39.59033312680045,0.0,0.0,0.0,5.0872950630771525,8.78083009534964,0.0,7.670279738874966,44.26074931672176,9.088795446643147,0.0,6.4208216229260096,0.0,0.0,0.0,0.0,41.57,21.01946168342478,13.345878380280968,0.0,13.08951281182515,13.151638370425493,6.4208216229260096,4.6704161899212995,0.0,0.0,5.0872950630771525,4.5237471617118175,42.50262613378685,0.0,0.0,2.691111111111111,0.0,0.0,0.0,0.7669444444444444,-0.5018313807004283,-3.1532947530864206,1.0,14,1,4,0,1,1,0,0,0,2,1,7,5,0,1,1,1,1.3454000000000002,49.70120000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CNP(=O)(OC1)N(CCF)CCF -186,9.242045092753969,9.242045092753969,0.0,-0.03797556059460816,0.6834790859460141,342.39500000000004,320.21900000000005,342.157957184,132,0,0.29807451383886713,-0.422739195047038,0.422739195047038,0.29807451383886713,0.8,1.32,1.84,16.366825218545166,10.06361604828473,2.1981658173899454,-2.171106924248392,2.347522815779597,-2.2939296782023004,5.775626649325222,0.276388050609407,3.0822783051515876,2.2533314217572547e-06,696.609974288517,16.77781011412252,13.799032489106148,13.799032489106148,11.830029800345061,7.91534695282707,7.91534695282707,5.340483162643532,5.340483162643532,3.7094316043126256,3.7094316043126256,2.565472070657179,2.565472070657179,-2.6699999999999995,527587.412936187,18.66555709109629,8.981416217445359,4.244995023405998,145.84839183724458,25.006307293466598,5.693927994848461,5.760247418874442,0.0,6.014658705012475,0.0,0.0,0.0,4.9839785209472085,0.0,60.6636706846161,0.0,24.21641579521914,13.213763929025836,20.106397562616124,6.014658705012475,0.0,4.9839785209472085,0.0,0.0,31.203186471701468,60.6636706846161,0.0,22.581078397116894,4.899909730850478,6.014658705012475,0.0,0.0,46.976501887360975,0.0,0.0,0.0,65.08082162166944,0.0,22.581078397116894,0.0,101.23,0.0,10.213054789681411,0.0,18.6899557649072,24.86441893571207,16.82083097824245,0.0,4.899909730850478,60.6636706846161,4.9839785209472085,4.417150937053347,6.0151029856387,0.0,6.366426681783825,18.484090185507938,2.638916288737718,0.6784070294784583,20.024887516684053,0.0,0.625502645502646,0.0,0.21052631578947367,25,4,6,0,0,0,2,1,3,5,2,6,7,0,0,0,3,1.9748999999999999,97.37340000000002,0,2,2,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C2=C(OC(=N2)N(CCO)CCO)C3=CC=CC=C3.O -187,11.18092970521542,11.18092970521542,0.28990740740740795,0.28990740740740795,0.5400891390249772,156.22899999999998,140.101,156.126263132,64,0,0.221875139131682,-0.3401440246016988,0.3401440246016988,0.221875139131682,1.2727272727272727,1.8181818181818181,2.272727272727273,16.152698613582718,10.280638784332204,2.1608768879931737,-2.316826842682269,2.001267839600461,-2.464004112865371,5.7538823629765865,-0.13189168374425278,2.0456060352867365,2.327473482230905,139.0274844075218,8.267584713501616,7.3382093873965175,7.3382093873965175,5.236382105218448,4.200515774329041,4.200515774329041,3.037616018367014,3.037616018367014,2.1584336182129973,2.1584336182129973,1.279457283900523,1.279457283900523,-0.5700000000000001,335.4793897870248,8.525877277085332,3.715479048307071,2.1865402089758734,67.96920411552706,9.799819461700956,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,6.923737199690624,7.04767198267719,32.59984724657631,0.0,4.794537184071822,5.907179729351506,0.0,9.799819461700956,0.0,13.344558822616634,33.22669760632749,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.933696797379945,4.794537184071822,0.0,13.344558822616634,0.0,0.0,0.0,0.0,23.550000000000004,0.0,4.794537184071822,0.0,5.907179729351506,6.4208216229260096,26.1790256236503,0.0,0.0,11.823646930541102,11.947581713527669,0.0,0.0,0.0,15.374818594104308,0.0,0.0,0.28990740740740795,0.0,0.6425736961451246,5.7683333333333335,2.0910336356764927,0.875,11,0,3,0,1,1,0,0,0,2,0,3,1,0,1,1,1,0.17039999999999988,44.368000000000016,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)N1CCN(CC1)C -188,3.4540277777777777,3.4540277777777777,0.2934027777777778,0.2934027777777778,0.5643483428026086,156.273,136.113,156.16264864,66,0,0.02799762679756126,-0.3130902731625917,0.3130902731625917,0.02799762679756126,1.0,1.3636363636363635,1.6363636363636365,15.284381396766607,9.900322225815748,2.3751818268168448,-2.5064130381971075,2.2487867349317487,-2.6551118755837533,4.968882960678598,0.012676493135300443,1.823973787428347,2.7623132262307584,133.6417228439527,8.698670612749268,8.361427157873052,8.361427157873052,4.8618073195657985,4.308640753373012,4.308640753373012,4.787438904358071,4.787438904358071,2.931203099720098,2.931203099720098,1.7308172843419085,1.7308172843419085,-0.08,189.6932738925481,9.011575091575093,2.4579065688775508,1.5681347075047176,69.96265264328457,5.316788604006331,0.0,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,0.0,34.74262078143968,24.16736331659184,0.0,0.0,0.0,0.0,10.216698334856808,0.0,38.77279930352918,20.13718479450234,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,36.11494503011951,0.0,0.0,27.694948798762496,0.0,0.0,0.0,0.0,15.27,0.0,0.0,0.0,0.0,11.07785050476669,13.08951281182515,0.0,0.0,0.0,44.9593191162965,0.0,0.0,0.0,2.454861111111111,3.4540277777777777,0.5868055555555556,0.0,0.0,0.0,11.295138888888888,2.2091666666666665,1.0,11,1,2,0,1,1,0,0,0,2,1,2,0,0,1,1,1,1.0785999999999996,48.79070000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CNCC(N1C)(C)C)C -189,12.866840435248172,12.866840435248172,0.0,-0.0614103573528173,0.618204437977056,394.89900000000006,367.6830000000001,394.1659350240001,148,0,0.2537209797314122,-0.4854774071659249,0.4854774071659249,0.2537209797314122,0.9629629629629629,1.4444444444444444,1.9259259259259258,35.45300126013555,10.120106863800455,2.2260189073122105,-2.2764367750761134,2.39190001087532,-2.459477457359414,5.953972416981097,0.07344746598614033,2.6887712736608664,3.6449960760044706e-06,624.3769508134375,18.777810114122516,15.446274205632882,16.26277078656061,12.706238560257372,8.599881376844797,8.599881376844797,5.642881450662401,5.642881450662401,3.730830881821863,3.730830881821863,2.5469851606094487,2.5469851606094487,-2.4400000000000004,748575.4327573745,22.60071661237785,12.038697104194076,6.340473932420025,166.4308993658927,24.427287196256955,19.820645893538753,11.49902366656781,5.749511833283905,5.907179729351506,0.0,4.794537184071822,0.0,0.0,12.407033161179976,37.96486737129713,12.13273413692322,31.7424771153473,0.0,19.005126045471968,18.314212890531483,0.0,10.216698334856808,0.0,0.0,45.99967151718905,55.661052999917345,0.0,17.248535499851716,19.527377465406477,0.0,17.248535499851716,12.407033161179976,56.80676097739103,0.0,0.0,10.357988675768818,50.09760150822035,0.0,0.0,0.0,60.03000000000001,0.0,4.794537184071822,0.0,31.527976819557317,42.508381767886775,13.08951281182515,0.0,30.360794457424863,4.899909730850478,25.05359565480182,14.210588861400147,17.152012944066513,0.0,14.677026014109346,3.2370983649705622,0.4962755102040819,1.247899082472495,3.3751181027966743,4.895895061728395,14.75200825298526,0.0,0.35,27,1,6,0,1,1,1,0,1,5,1,7,10,0,1,1,2,2.8482000000000007,109.53920000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CCOC1=CC(=CC(=C1OCC=C)OCC=C)C(=O)N2CCNCC2.Cl -190,6.182621882086169,6.182621882086169,0.042931901927437455,-0.042931901927437455,0.7717330235713474,261.409,234.19299999999996,261.209264484,106,0,0.09550280525661425,-0.3704817058959992,0.3704817058959992,0.09550280525661425,1.105263157894737,1.7894736842105263,2.3684210526315788,16.49946071452128,9.837273711269097,2.3595563608550396,-2.416498927811428,2.3619822018666747,-2.4409398277253964,5.231489624199522,-0.08498563550275412,2.47697986777292,2.03087656294016,354.7846311513879,13.554195474990921,12.399067481404334,12.399067481404334,9.304790321067046,7.723486523959859,7.723486523959859,5.488522880573859,5.488522880573859,4.212153890415693,4.212153890415693,3.0540984769994965,3.0540984769994965,-0.8600000000000001,26672.1192161788,14.547054001260033,7.064596009364266,3.5773180985624897,117.31331412404072,9.636772684650527,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.67639416492468,38.29440996607822,19.696394776338067,5.601050810983688,4.736862953800049,0.0,0.0,4.899909730850478,0.0,45.13181170206897,26.241151182250643,35.89528683400505,0.0,0.0,0.0,0.0,0.0,0.0,31.141060913101125,10.337913764783737,0.0,45.094212382782274,30.33183534230805,0.0,0.0,0.0,12.47,0.0,0.0,0.0,5.601050810983688,0.0,32.53803802219009,24.94985114346159,0.0,0.0,49.079219472539776,4.736862953800049,6.182621882086169,0.0,2.587013888888889,0.0,1.3107639545015541,0.0,10.771202022284275,4.835213557836664,8.72985136106912,0.0,0.6470588235294118,19,0,2,0,1,1,1,0,1,2,0,2,6,0,1,1,2,3.814300000000003,80.32800000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCN1CCC(CC1)(C2=CC=CC=C2)OCC -191,5.712251511715797,5.712251511715797,0.08212962962962944,-0.39870299508692364,0.6220914938752169,202.24999999999997,184.10599999999997,202.120509056,82,0,0.16548892513884178,-0.3758711082476792,0.3758711082476792,0.16548892513884178,1.2857142857142858,2.0,2.5714285714285716,16.749196817679003,10.240249860829394,2.353715489261273,-2.204350336769568,2.2593473101767616,-2.267522523578888,4.7391901489646155,-0.1605604365069151,2.913666604106854,1.6202639777059422,192.56101971664077,10.018661569058182,8.823227606167443,8.823227606167443,6.717256695749548,5.22800668326942,5.22800668326942,4.031026651495278,4.031026651495278,2.6425994394468013,2.6425994394468013,1.4525545447657,1.4525545447657,-0.16,2907.8392708986403,10.360920365298131,4.144508161994688,2.666969614250968,84.46624866836807,18.947451815200196,12.207932775496605,5.7871111525705965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.923737199690624,13.344558822616634,0.0,26.427527858051672,18.947451815200196,0.0,0.0,0.0,0.0,38.26333995037446,26.427527858051672,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.42257178611887,18.947451815200196,0.0,20.268296022307258,0.0,0.0,0.0,0.0,40.22,5.7871111525705965,0.0,0.0,6.103966387748303,25.924612281287054,13.027703587438928,0.0,0.0,6.923737199690624,6.923737199690624,18.947451815200196,21.74172685972537,0.0,0.0,0.0,0.0,-0.39870299508692364,0.0,1.280996367682875,6.792646434345343,0.0,1.0,14,0,4,0,2,2,0,0,0,4,0,4,5,0,2,2,2,0.9434,50.08000000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1(OCC(O1)COCC2CO2)C -192,6.756224489795919,6.756224489795919,0.0,-0.3359490740740738,0.7590408573359348,345.91399999999993,317.69000000000005,345.185942196,130,0,0.11967229798086515,-0.35494883290514617,0.35494883290514617,0.11967229798086515,0.875,1.4583333333333333,2.0833333333333335,35.45300108996829,9.80766966890356,2.4872557185567445,-2.3357284499372213,2.5203846236129395,-2.3138411004790194,5.853042757253569,-0.10719525799623111,2.770928592877406,2.083331693473575e-06,668.548779173921,16.501789232183626,15.081182942693962,15.897679523621688,10.95596089959616,8.460490509786476,8.460490509786476,7.257826040462444,7.257826040462444,4.8144271714278855,4.8144271714278855,3.8018813255738824,3.8018813255738824,-1.3499999999999996,180564.79082626328,18.981114875586087,7.264051997663113,3.36883295008392,151.79361735386095,9.636772684650527,5.601050810983688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,54.59730361615449,64.0195724915912,0.0,5.601050810983688,4.736862953800049,12.407033161179976,0.0,4.899909730850478,0.0,37.89121926720064,20.640100371266954,71.28765809124549,0.0,0.0,0.0,0.0,0.0,12.407033161179976,25.540010102117435,15.938964575767425,0.0,43.37947212032425,54.59730361615449,0.0,0.0,0.0,12.47,0.0,0.0,0.0,23.609134783147354,0.0,19.386399651764595,16.690354475090988,0.0,0.0,87.4400317117406,4.736862953800049,6.756224489795919,0.0,2.2407662509448225,0.0,3.3078654100529112,0.0,19.404884259259262,2.099152021919879,5.435989229024944,4.2551183390022675,0.42857142857142855,24,0,2,0,1,1,2,0,2,2,0,3,5,0,0,0,3,4.959100000000006,102.81100000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(C2=CC=CC=C2C(O1)(CCCN(C)C)C3=CC=CC=C3)C.Cl -193,13.009068573455298,13.009068573455298,0.0,-4.3429293771954764,0.5976094516273167,413.911,386.69500000000005,413.173326824,154,0,0.41590986907205485,-0.35494882976930636,0.41590986907205485,0.35494882976930636,0.9285714285714286,1.5,2.0357142857142856,35.45300133781283,9.804531017395107,2.491211852324543,-2.3379985674054886,2.5241766401469965,-2.3157929472258774,5.8530489109322295,-0.13737482067146484,2.82694525124167,2.803330365508847e-06,802.1743187658527,19.872032720186702,16.637726092532017,17.454222673459743,12.5611326151187,9.188120821823276,9.188120821823276,7.966909974910267,7.966909974910267,5.252865117892981,5.252865117892981,4.022938577033473,4.022938577033473,-1.5599999999999998,812735.4519509751,22.72623277715918,8.052669535931955,4.215435087580071,170.65516567703625,9.636772684650527,5.601050810983688,0.0,0.0,0.0,6.176298517443475,0.0,0.0,13.171245143024459,12.407033161179976,36.39820241076966,76.15230662851442,0.0,11.164502302680685,17.908108096824506,12.407033161179976,0.0,4.899909730850478,0.0,44.067517784644124,20.640100371266954,70.78474251448087,0.0,0.0,0.0,13.171245143024459,0.0,12.407033161179976,25.540010102117435,22.1152630932109,0.0,48.94292361202125,48.53093654769288,0.0,0.0,0.0,12.47,22.941851631107845,13.171245143024459,0.0,12.407033161179976,6.4208216229260096,41.788666640852796,0.0,12.13273413692322,52.20828663858207,4.899909730850478,4.736862953800049,45.627670336768006,0.0,2.1036211467037584,0.0,1.035418884374739,0.0,13.47169075649212,-2.764135324852317,4.918219167296549,4.02418169988381,0.45454545454545453,28,0,2,0,1,1,2,0,2,2,0,6,5,0,0,0,3,5.977900000000006,107.81300000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(C2=CC=CC=C2C(O1)(CCCN(C)C)C3=CC=C(C=C3)C(F)(F)F)C.Cl -194,7.05483560090703,7.05483560090703,0.1760404856386999,-0.33344907407407387,0.6779953962607098,337.507,306.25900000000007,337.240564612,134,0,0.11970106757878755,-0.35438943465279504,0.35438943465279504,0.11970106757878755,0.84,1.44,2.04,16.531153601428226,9.796018200901296,2.5147636398768984,-2.3587472660891438,2.548606838320925,-2.3348854861603994,5.47621368979491,-0.13105569807980388,2.941291787337746,2.1182417822110606,690.2487951131053,17.916002794556718,16.087148214603197,16.087148214603197,12.077281243155804,9.581810853346118,9.581810853346118,7.448913056373214,7.448913056373214,5.7390948246152025,5.7390948246152025,4.347354977281858,4.347354977281858,-1.6399999999999997,588776.0248221207,18.160087571774024,7.309043739023976,3.1366672568508744,152.3704083301047,9.636772684650527,5.601050810983688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,68.44477801553573,63.013741338061976,0.0,5.601050810983688,4.736862953800049,0.0,0.0,4.899909730850478,0.0,50.73286251305265,20.640100371266954,71.28765809124549,0.0,0.0,0.0,0.0,0.0,0.0,25.540010102117435,15.938964575767425,0.0,56.221115366176264,54.59730361615449,0.0,0.0,0.0,12.47,0.0,0.0,0.0,11.202101621967376,0.0,32.22804289761662,16.690354475090988,0.0,0.0,87.4400317117406,4.736862953800049,7.05483560090703,0.0,2.2563912509448225,0.0,3.520458002645504,0.0,19.687158919123206,4.124254692617788,5.577091836734694,4.279809697026959,0.4782608695652174,25,0,2,0,1,1,2,0,2,2,0,2,7,0,0,0,3,5.317500000000005,104.79700000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1(C2=CC=CC=C2C(O1)(CCCN(C)C)C3=CC=CC=C3)CC -195,6.718030045351474,6.718030045351474,0.0,-0.29708333333333314,0.715241447956184,345.91399999999993,317.69000000000005,345.185942196,130,0,0.11930918440716852,-0.3576103166256238,0.3576103166256238,0.11930918440716852,1.0,1.6666666666666667,2.3333333333333335,35.4530010895851,9.814130114959827,2.4443065059601436,-2.3177653317590967,2.505414879388121,-2.2871204640136886,5.85304077676682,-0.05721924605814616,2.907119562662731,2.0833316576403023e-06,643.2968211988788,16.286246282559798,14.865639993070136,15.682136573997862,11.170669069855682,8.646098831195284,8.646098831195284,6.701861634191292,6.701861634191292,4.831248766005047,4.831248766005047,3.73169189082022,3.73169189082022,-1.3499999999999996,247012.1350003269,18.981114875586087,8.153195865135594,3.5117157504495102,151.79361735386092,9.636772684650527,5.601050810983688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,61.52104081584511,56.59291971513596,0.0,6.103966387748303,4.736862953800049,12.407033161179976,0.0,4.899909730850478,0.0,37.89121926720064,20.640100371266954,71.28765809124549,0.0,0.0,0.0,0.0,0.0,12.407033161179976,25.540010102117435,10.337913764783737,0.0,48.980522931307945,54.59730361615449,0.0,0.0,0.0,12.47,0.0,0.0,0.0,24.11205035991197,0.0,25.807221274690605,16.690354475090988,0.0,0.0,80.51629451204998,4.736862953800049,6.718030045351474,0.0,2.2468780706727136,0.0,3.705387377173092,0.0,19.510015353363567,3.347247102544721,3.2909155328798185,4.264859851347946,0.42857142857142855,24,0,2,0,1,1,2,0,2,2,0,3,6,0,0,0,3,5.175100000000006,102.81700000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1C2=CC=CC=C2C(O1)(CCCN(C)C)C3=CC=CC=C3.Cl -196,6.718030045351474,6.718030045351474,0.19977985638699902,-0.29708333333333314,0.7630220919389793,309.4529999999999,282.237,309.209264484,122,0,0.11930918440716852,-0.3576103166256238,0.3576103166256238,0.11930918440716852,1.0,1.6956521739130435,2.391304347826087,16.51757210319032,9.814130115327062,2.444301309507459,-2.3177652983373234,2.5054070327603184,-2.287120439496621,5.45319455997881,-0.05721921977135549,2.907119562662731,2.0315092692312318,637.2996461708824,16.286246282559798,14.457391702606273,14.457391702606273,11.170669069855682,8.646098831195284,8.646098831195284,6.701861634191292,6.701861634191292,4.831248766005047,4.831248766005047,3.73169189082022,3.73169189082022,-1.6399999999999997,247012.1350003269,16.22598681741415,6.857035465153058,3.0598472025657415,139.64052410131148,9.636772684650527,5.601050810983688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.52104081584511,56.59291971513596,0.0,6.103966387748303,4.736862953800049,0.0,0.0,4.899909730850478,0.0,37.89121926720064,20.640100371266954,71.28765809124549,0.0,0.0,0.0,0.0,0.0,0.0,25.540010102117435,10.337913764783737,0.0,48.980522931307945,54.59730361615449,0.0,0.0,0.0,12.47,0.0,0.0,0.0,11.70501719873199,0.0,25.807221274690605,16.690354475090988,0.0,0.0,80.51629451204998,4.736862953800049,6.718030045351474,0.0,2.2468780706727136,0.0,3.705387377173092,0.0,19.510015353363567,3.347247102544721,3.2909155328798185,4.264859851347946,0.42857142857142855,23,0,2,0,1,1,2,0,2,2,0,2,6,0,0,0,3,4.753300000000005,95.56900000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1C2=CC=CC=C2C(O1)(CCCN(C)C)C3=CC=CC=C3 -197,7.135668934240364,7.135668934240364,0.0,-0.3432870370370369,0.5730717374525532,387.99500000000006,353.72300000000007,387.232892388,148,0,0.11995600133194424,-0.3543788627026821,0.3543788627026821,0.11995600133194424,0.8518518518518519,1.4074074074074074,1.962962962962963,35.45300123033433,9.782533336393605,2.519656522911819,-2.367087285439938,2.5543866443025416,-2.3411557359633894,5.853050382957751,-0.131282169432661,2.9351645869181127,2.613330866535775e-06,753.551322189864,18.786246282559798,17.41804623587743,18.234542816805156,12.487964845678764,9.998477520012784,9.998477520012784,7.897809001868891,7.897809001868891,6.07913627064641,6.07913627064641,4.641952850157298,4.641952850157298,-1.3499999999999996,838376.9312905944,21.94455557941349,8.769863433034002,3.805000455089441,170.88844369705077,9.636772684650527,5.601050810983688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,62.37841094707413,75.50093002944959,0.0,5.601050810983688,4.736862953800049,12.407033161179976,0.0,4.899909730850478,0.0,57.65659971274329,20.640100371266954,70.78474251448087,0.0,0.0,0.0,0.0,0.0,12.407033161179976,25.540010102117435,15.938964575767425,6.923737199690624,61.78456685787326,48.53093654769288,0.0,0.0,0.0,12.47,0.0,0.0,0.0,23.609134783147354,0.0,32.22804289761662,22.253805966787983,0.0,0.0,88.2974018429696,4.736862953800049,7.135668934240364,0.0,2.2631939720332577,0.0,4.875955451625096,0.0,17.67405423280423,4.122642825648779,7.804924886621315,4.290226363693626,0.5,27,0,2,0,1,1,2,0,2,2,0,3,7,0,0,0,3,6.047720000000007,116.78200000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1(C2=CC=CC=C2C(O1)(CCCN(C)C)C3=CC=CC=C3C)CC.Cl -198,7.135668934240364,7.135668934240364,0.18354048563869974,-0.3432870370370369,0.6411760159735744,351.53400000000005,318.2700000000001,351.256214676,140,0,0.11995600133194424,-0.3543788627026821,0.3543788627026821,0.11995600133194424,0.8461538461538461,1.4230769230769231,2.0,16.531195775121244,9.782533336877016,2.51965091756899,-2.3670872201050037,2.55437806838432,-2.3411556973626864,5.496477883161654,-0.13128213355195612,2.9351645869181127,2.1702647809595783,747.3807923031187,18.786246282559798,17.009797945413567,17.009797945413567,12.487964845678764,9.998477520012784,9.998477520012784,7.897809001868891,7.897809001868891,6.07913627064641,6.07913627064641,4.641952850157298,4.641952850157298,-1.6399999999999997,838376.9312905944,19.130756722030203,7.538870050895631,3.1006733075401343,158.73535044450136,9.636772684650527,5.601050810983688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.37841094707413,75.50093002944959,0.0,5.601050810983688,4.736862953800049,0.0,0.0,4.899909730850478,0.0,57.65659971274329,20.640100371266954,70.78474251448087,0.0,0.0,0.0,0.0,0.0,0.0,25.540010102117435,15.938964575767425,6.923737199690624,61.78456685787326,48.53093654769288,0.0,0.0,0.0,12.47,0.0,0.0,0.0,11.202101621967376,0.0,32.22804289761662,22.253805966787983,0.0,0.0,88.2974018429696,4.736862953800049,7.135668934240364,0.0,2.2631939720332577,0.0,4.875955451625096,0.0,17.67405423280423,4.122642825648779,7.804924886621315,4.290226363693626,0.5,26,0,2,0,1,1,2,0,2,2,0,2,7,0,0,0,3,5.625920000000006,109.53400000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1(C2=CC=CC=C2C(O1)(CCCN(C)C)C3=CC=CC=C3C)CC -199,6.716666666666667,6.716666666666667,0.0,-0.3555324074074073,0.8133951862168548,331.887,305.679,331.170292132,124,0,0.12084216636944284,-0.35489754381482286,0.35489754381482286,0.12084216636944284,0.8695652173913043,1.434782608695652,2.0434782608695654,35.45300104323794,9.81481951897068,2.4888460973882576,-2.3401827083649107,2.515627580301069,-2.3373341979830156,5.853042043158727,-0.10779703722316732,2.7545857618764655,1.9199986680009623e-06,653.7010664841445,15.794682450997078,14.374076161507414,15.19057274243514,10.45596089959616,7.960490509786476,7.960490509786476,6.90427264986917,6.90427264986917,4.591339991997819,4.591339991997819,3.5387048821912273,3.5387048821912273,-1.3499999999999996,112023.4937639921,17.995403954017608,6.641079627443262,3.1633840338512385,145.42867523946433,9.636772684650527,5.601050810983688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,54.59730361615449,51.05399446275263,6.544756405912575,5.601050810983688,4.736862953800049,12.407033161179976,0.0,4.899909730850478,0.0,31.470397644274634,20.640100371266954,71.28765809124549,0.0,0.0,0.0,0.0,0.0,12.407033161179976,25.540010102117435,15.938964575767425,0.0,36.95865049739824,54.59730361615449,0.0,0.0,0.0,12.47,0.0,0.0,0.0,23.609134783147354,0.0,12.965578028838586,16.690354475090988,0.0,0.0,87.4400317117406,4.736862953800049,6.716666666666667,0.0,2.2241898148148147,0.0,3.2409419879062744,0.0,19.306776266061977,0.9488657407407406,5.331027021919879,4.231532501889645,0.4,23,0,2,0,1,1,2,0,2,2,0,3,4,0,0,0,3,4.569000000000005,98.19400000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(C2=CC=CC=C2C(O1)(CCN(C)C)C3=CC=CC=C3)C.Cl -200,3.2955219356261023,3.2955219356261023,0.0,0.0,0.7736782863074773,315.888,289.67999999999995,315.175377512,118,0,0.021147767098692233,-0.31975136808431953,0.31975136808431953,0.021147767098692233,1.0454545454545454,1.7272727272727273,2.4545454545454546,35.45300098495558,9.71603786176655,2.4202322161739827,-2.3169894199766685,2.5169846592641734,-2.261233378071908,5.853042898040689,0.42828588093914827,2.8282644073962997,1.7633321517730535e-06,595.6660563142804,14.708896013370174,13.510178107106315,14.326674688034041,10.276822219738332,8.072967737740708,8.072967737740708,6.347661130329451,6.347661130329451,5.0186304830021236,5.0186304830021236,4.083701965543736,4.083701965543736,-1.3099999999999996,102586.80658507858,17.05033117649022,7.302482788341271,2.9284934559005005,140.10515852336212,5.316788604006331,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,61.52104081584511,55.46315377862017,5.41499046939678,0.0,0.0,12.407033161179976,0.0,5.316788604006331,0.0,37.51909858402682,13.592428388589765,71.28765809124549,0.0,0.0,5.316788604006331,0.0,0.0,12.407033161179976,13.592428388589765,5.41499046939678,0.0,48.794462589721036,54.59730361615449,0.0,0.0,0.0,12.03,0.0,0.0,0.0,17.822023630576755,5.917906046161393,6.544756405912575,24.825916360475023,11.126902983393991,7.04767198267719,66.83782941985145,0.0,0.0,0.0,0.0,3.2955219356261023,4.789089663643235,0.6490665154950868,20.170225655076845,3.6723507180650037,3.4650054327286472,2.0420734126984126,0.4,22,1,1,1,0,1,2,0,2,1,1,2,5,0,0,0,3,4.901300000000005,97.10470000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CC1CC(C2=CC=CC=C12)(CCCNC)C3=CC=CC=C3.Cl -201,3.334770408163265,3.334770408163265,0.0,0.0,0.8758233005427553,301.86099999999993,277.669,301.159727448,112,0,0.022304284185602766,-0.31970716310986874,0.31970716310986874,0.022304284185602766,1.0476190476190477,1.7142857142857142,2.4285714285714284,35.453000938235014,9.723362108739645,2.420505257542861,-2.3154872550202223,2.510518362763437,-2.2892565317967657,5.853042150644372,0.4382064068633821,2.8040606484810455,1.61333238195614e-06,581.1300418691706,14.001789232183626,12.803071325919767,13.619567906847493,9.776822219738332,7.572967737740708,7.572967737740708,5.994107739736177,5.994107739736177,4.79007709240885,4.79007709240885,3.855148574950463,3.855148574950463,-1.3099999999999996,63091.36459082353,16.06731608935888,6.635055684307623,2.7274568299167226,133.74021640896552,5.316788604006331,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,61.52104081584511,49.04233215569416,5.41499046939678,0.0,0.0,12.407033161179976,0.0,5.316788604006331,0.0,31.098276961100815,13.592428388589765,71.28765809124549,0.0,0.0,5.316788604006331,0.0,0.0,12.407033161179976,13.592428388589765,5.41499046939678,0.0,42.37364096679502,54.59730361615449,0.0,0.0,0.0,12.03,0.0,0.0,0.0,17.822023630576755,5.917906046161393,12.965578028838586,23.111176098016994,0.0,7.04767198267719,66.83782941985145,0.0,0.0,0.0,0.0,3.334770408163265,4.716440854119426,0.6419094860166287,20.048217592592593,2.381851851851852,3.4155220143613,2.044621126228269,0.3684210526315789,21,1,1,1,0,1,2,0,2,1,1,2,4,0,0,0,3,4.511200000000004,92.48770000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CC(C2=CC=CC=C12)(CCNC)C3=CC=CC=C3.Cl -202,3.334770408163265,3.334770408163265,0.18083333333333318,0.18083333333333318,0.8776974496443918,265.4,242.21599999999995,265.183049736,104,0,0.022304284185602766,-0.31970716310986874,0.31970716310986874,0.022304284185602766,1.05,1.75,2.5,14.802011257521743,9.723362109975895,2.4205003898630943,-2.3154872370460637,2.5105112610814486,-2.2892565239392835,5.494291041518838,0.4382064185031577,2.8040606484810455,2.1337939719073176,575.3299378885638,14.001789232183626,12.394823035455904,12.394823035455904,9.776822219738332,7.572967737740708,7.572967737740708,5.994107739736177,5.994107739736177,4.79007709240885,4.79007709240885,3.855148574950463,3.855148574950463,-1.5999999999999996,63091.36459082353,13.38615916955017,5.4142995973899755,2.064932362122788,121.58712315641608,5.316788604006331,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.52104081584511,49.04233215569416,5.41499046939678,0.0,0.0,0.0,0.0,5.316788604006331,0.0,31.098276961100815,13.592428388589765,71.28765809124549,0.0,0.0,5.316788604006331,0.0,0.0,0.0,13.592428388589765,5.41499046939678,0.0,42.37364096679502,54.59730361615449,0.0,0.0,0.0,12.03,0.0,0.0,0.0,5.41499046939678,5.917906046161393,12.965578028838586,23.111176098016994,0.0,7.04767198267719,66.83782941985145,0.0,0.0,0.0,0.0,3.334770408163265,4.716440854119426,0.6419094860166287,20.048217592592593,2.381851851851852,3.4155220143613,2.044621126228269,0.3684210526315789,20,1,1,1,0,1,2,0,2,1,1,1,4,0,0,0,3,4.089400000000003,85.23970000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CC(C2=CC=CC=C12)(CCNC)C3=CC=CC=C3 -203,2.405227229780801,2.405227229780801,0.16405092592592574,0.16405092592592574,0.7514472102024252,307.48099999999994,278.24899999999997,307.229999928,122,0,0.021413909692990313,-0.3093991826559332,0.3093991826559332,0.021413909692990313,0.8695652173913043,1.4782608695652173,2.130434782608696,15.045054052749906,9.701795095942506,2.4734722378031693,-2.333240035601998,2.5444968619855666,-2.284871387860744,5.516166429802789,0.3336094528852402,2.770928592877406,2.072750932520813,656.6827744142581,16.501789232183626,14.971793142952784,14.971793142952784,10.955960899596162,8.75934900050916,8.75934900050916,7.961205454610405,7.961205454610405,5.4507348425912205,5.4507348425912205,4.5146780929849255,4.5146780929849255,-1.5999999999999996,180564.79082626328,16.26456278763971,6.126706884994732,2.9483232019670784,140.89192098620126,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,68.44477801553573,62.00791018453274,5.41499046939678,0.0,0.0,0.0,0.0,4.899909730850478,0.0,43.939920206952834,20.640100371266954,71.28765809124549,0.0,0.0,0.0,0.0,0.0,0.0,25.540010102117435,10.82998093879356,0.0,49.800293743250265,54.59730361615449,0.0,0.0,0.0,3.24,0.0,0.0,0.0,10.82998093879356,0.0,6.544756405912575,30.38936785217202,5.563451491696996,0.0,87.4400317117406,0.0,0.0,0.0,2.296321806500378,0.0,4.974532076719576,0.0,20.280439814814812,3.6515216364323506,5.960433673469387,4.336750992063492,0.45454545454545453,23,0,1,1,0,1,2,0,2,1,0,1,5,0,0,0,3,4.995800000000005,99.09500000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CC(C2=CC=CC=C21)(CCCN(C)C)C3=CC=CC=C3)C -204,8.818534580498866,8.818534580498866,0.4948497732426307,-0.4948497732426307,0.606775757202787,155.24099999999999,138.10499999999996,155.131014164,64,0,0.11152456890699226,-0.3806784416029997,0.3806784416029997,0.11152456890699226,1.3636363636363635,1.9090909090909092,2.272727272727273,16.26399542869026,10.36843241340959,1.9280896223306225,-2.1264621275624145,1.834763545203852,-2.2258094836646696,5.042199881982486,0.2527064987209356,1.9759224389265462,3.5973048633835876,139.3770603374623,8.69023444431199,7.593097803749185,7.593097803749185,5.201907262607799,4.090674544548483,4.090674544548483,2.45847754010163,2.45847754010163,1.5080402926042666,1.5080402926042666,0.7523661599084408,0.7523661599084408,-0.52,229.20700291547936,10.480000000000002,6.206938989569373,5.901940928270044,69.21208075726106,5.106527394840706,6.103966387748303,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,25.688343037092537,20.013250011515773,0.0,6.544756405912575,5.106527394840706,0.0,0.0,4.899909730850478,0.0,26.875177986820173,19.634269217737724,0.0,0.0,11.840868637711289,0.0,0.0,0.0,0.0,35.74467273117721,0.0,11.840868637711289,20.771211599071872,0.0,0.0,0.0,0.0,23.47,6.103966387748303,0.0,0.0,0.0,0.0,19.634269217737724,0.0,6.923737199690624,0.0,30.588252767943015,5.106527394840706,0.0,0.0,2.20375,8.818534580498866,0.0,5.6211574074074075,0.0,-0.4948497732426307,8.68474111866969,0.0,0.7777777777777778,11,1,2,0,0,0,0,0,0,2,1,2,3,0,0,0,0,0.7123999999999999,47.24480000000003,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(CC)CC#CC(C)O -205,9.242208207357017,9.242208207357017,0.0044964096749806615,0.0044964096749806615,0.7959378825874838,223.31599999999997,202.14799999999997,223.157228912,90,0,0.06319688914036252,-0.3942478771620755,0.3942478771620755,0.06319688914036252,1.0,1.4375,1.8125,16.256933126018996,10.119518210753437,2.1865292733271677,-2.3469076799574347,2.2000829533107678,-2.437619199591031,5.489294338332252,0.23023794890522012,2.308818403485321,2.957185183317352,300.21356211444805,12.129392033067417,10.219955964010726,10.219955964010726,7.595754112725151,5.665024433630874,5.665024433630874,4.306010350946204,4.306010350946204,2.810295446075445,2.810295446075445,1.8362128382791345,1.8362128382791345,-1.06,3601.756709437101,13.006934404283802,5.870580105411518,2.965855798905343,97.33429909486861,15.11296452053189,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.696185628620217,32.903945735995094,17.771067932979484,13.213763929025836,10.213054789681411,5.687386274683562,0.0,0.0,0.0,32.85489325736779,18.113673659876316,29.828919765543436,0.0,0.0,4.899909730850478,5.687386274683562,0.0,0.0,35.51050037700317,0.0,6.923737199690624,19.410925891078243,24.26546827384644,0.0,0.0,0.0,43.7,0.0,10.213054789681411,0.0,25.297445587321757,0.0,5.687386274683562,5.563451491696996,0.0,49.93658960376878,0.0,0.0,0.0,0.0,2.0411111111111113,18.484416414714033,2.2413917233560094,0.0,8.128388133030992,0.0,6.104692617787856,0.0,0.5384615384615384,16,2,3,0,0,0,1,0,1,3,2,3,5,0,0,0,1,1.5630199999999999,66.75360000000003,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC=C(C=C1)N(C(C)CO)C(C)CO -206,10.083541902872259,10.083541902872259,0.0038888888888890527,-0.020046296296296617,0.4734595639715613,180.207,168.11099999999996,180.089877624,70,0,0.23473740243902463,-0.21136906882977005,0.23473740243902463,0.21136906882977005,1.1538461538461537,1.8461538461538463,2.4615384615384617,16.130914958770628,9.833861512387996,2.2661062143530835,-2.2720162001835584,2.274875738864873,-2.2771410121196665,5.346026942888765,0.30225592240436777,2.1169700366444,2.616227400622449,264.7882669580792,9.681798275874712,7.564294923056163,7.564294923056163,6.274386907679233,4.415536429836554,4.415536429836554,3.4522806403555517,3.4522806403555517,2.5794555131088086,2.5794555131088086,1.7160149016595097,1.7160149016595097,-1.24,893.3613554639369,9.845034013605442,4.704778607677676,2.617788531775018,76.76664596128097,0.0,0.0,0.0,12.159878959477727,0.0,0.0,0.0,19.573883833414982,0.0,0.0,6.923737199690624,25.18037091493942,0.0,12.083681658295921,9.589074368143644,12.159878959477727,0.0,0.0,15.902715511432731,38.269883726764576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.243560617773646,9.589074368143644,5.917906046161393,26.186202068468653,9.984809465271338,0.0,0.0,0.0,58.86,0.0,9.589074368143644,0.0,12.083681658295921,12.338727669087403,12.841643245852019,0.0,12.159878959477727,6.923737199690624,9.984809465271338,0.0,0.0,0.0,27.45997448979592,0.0,0.0,0.3884741118669689,-0.02393518518518567,5.627519368858655,2.047967214663643,0.0,0.7777777777777778,13,0,4,1,0,1,0,0,0,4,0,4,2,1,0,1,1,1.2152,46.834000000000024,0,0,0,0,0,0,0,0,0,0,0,2,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CCC(CC1N=C=O)N=C=O -207,10.296014739229026,10.296014739229026,0.06828703703703676,0.06828703703703676,0.4949833590143254,182.26299999999995,164.11899999999997,182.130679816,74,0,0.2928742234197811,-0.46393905779005573,0.46393905779005573,0.2928742234197811,1.5384615384615385,2.230769230769231,2.769230769230769,16.52845731198466,9.775732526254755,2.295654754492277,-2.3320323466263795,2.335868660951145,-2.3087276774321603,5.37428742361376,-0.137292689944798,2.0388981060131264,2.594500574730186,198.266959750865,9.844934982691242,8.45432478243242,8.45432478243242,6.147065707741408,4.893012070753046,4.893012070753046,4.141829486724841,4.141829486724841,2.917258669291993,2.917258669291993,2.1141520325917487,2.1141520325917487,-0.79,750.3145030128305,10.291900081900083,4.447245118339987,2.57673729439351,79.96830531563279,4.736862953800049,6.103966387748303,0.0,0.0,6.472220864716464,0.0,4.794537184071822,0.0,0.0,0.0,19.075777413358388,32.104108114630044,5.917906046161393,0.0,9.53140013787187,6.472220864716464,0.0,0.0,11.835812092322787,39.21390565590758,0.0,12.152040213667764,0.0,0.0,0.0,0.0,0.0,0.0,12.576187252464766,9.53140013787187,11.835812092322787,33.10993926815928,12.152040213667764,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,6.103966387748303,18.308032957039252,18.414747775921285,6.4208216229260096,0.0,6.923737199690624,13.502672883289122,4.736862953800049,5.085740740740741,0.0,10.296014739229026,0.0,1.1377314814814816,1.043472222222222,0.0,3.3753476946334082,8.72835978835979,0.0,0.7272727272727273,13,0,2,1,0,1,0,0,0,2,0,2,3,1,0,1,1,2.540300000000001,52.256000000000036,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CCC(C(C1)OC=O)C(=C)C -208,12.318834246661627,12.318834246661627,0.0,-0.6478703703703703,0.7790182534900966,331.843,309.6669999999999,331.133906624,122,0,0.33930938301926356,-0.44559094158986307,0.44559094158986307,0.33930938301926356,1.0,1.6521739130434783,2.347826086956522,35.45300105094814,9.817837404766598,2.4562313967587706,-2.2982351910477266,2.4453418589434763,-2.2899890709548076,5.949871394418173,0.0058385151793546985,2.821480747595364,1.919998583201095e-06,672.0796472688505,15.579139501373252,13.489431233157825,14.305927814085551,10.632664267394896,7.664614655018407,7.664614655018407,6.034973155947878,6.034973155947878,4.2232511596746685,4.2232511596746685,3.177543819871996,3.177543819871996,-1.8399999999999994,141198.1825326624,17.512865279099167,7.15565604811762,3.2599756009731364,143.2252552251115,9.636772684650527,0.0,5.601050810983688,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,12.407033161179976,48.53093654769288,39.54811068558058,11.126902983393991,5.563451491696996,9.53140013787187,18.376338449131826,0.0,4.899909730850478,0.0,18.442694056835705,20.640100371266954,71.28765809124549,0.0,0.0,0.0,0.0,0.0,12.407033161179976,31.509315390069283,10.337913764783737,0.0,34.326534905014825,54.59730361615449,0.0,0.0,0.0,29.540000000000003,5.601050810983688,4.794537184071822,0.0,18.376338449131826,5.563451491696996,30.513302635158585,0.0,0.0,54.59730361615449,18.99525369620486,4.736862953800049,5.92983560090703,0.0,14.472972096245904,0.0,2.081961451247166,-0.21823507180650048,17.81347978080121,1.7514436885865456,0.9665684051398337,4.118640715545477,0.3157894736842105,23,0,3,0,1,1,2,0,2,3,0,4,5,0,0,0,3,3.8642000000000034,94.11550000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)CCCC1(C2=CC=CC=C2C(=O)O1)C3=CC=CC=C3.Cl -209,12.92647494213487,12.92647494213487,0.02236498019777211,-4.934076087424903,0.20592725713316387,631.3920000000003,619.2960000000003,629.9545713240002,208,0,0.3545288794108615,-0.4766313863198048,0.4766313863198048,0.3545288794108615,0.95,1.575,2.125,35.49685462902712,10.162035946485474,2.4088111847108697,-2.1228267428744645,2.3059021626771683,-2.3254381452375883,7.857801204983864,-0.1296081954478052,3.1759303122598856,1.6530930202770449,1797.2224106868164,29.4050484360768,19.112853378245944,22.257704432138308,18.62906742441502,10.230901103218788,13.866956706838526,7.507056962315477,10.994676651829405,4.8633059884020975,6.9520543653731135,3.1645337991908185,4.657084367465985,-4.14,386276691.0491783,28.857550095371195,10.790396273200567,6.353256584537726,233.2614874090456,10.423315998847038,10.582869750201336,5.711685002770702,22.55735275022297,26.143433447418616,5.969305287951849,13.90003693145255,4.794537184071822,52.12634983245253,0.0,0.0,65.66644925969631,5.687386274683562,10.582869750201336,40.636695479022954,84.03680162364338,0.0,14.951935562841626,15.329907776998517,15.832807780183511,10.325701127960862,53.03174211931979,0.0,0.0,10.325701127960862,23.010498105037183,0.0,23.20187978046503,69.62956752294295,29.825328086210753,0.0,0.0,67.58544420726534,10.567172640088517,0.0,0.0,254.12999999999994,59.344617793008226,36.08394560533259,0.0,27.890284470442133,5.008912523954532,36.39820241076966,6.06636706846161,0.0,0.0,35.59863194384647,27.754629654155394,65.33449674010456,11.404845936933409,34.44250536263641,23.191839214717923,-1.3132021094242494,-2.848276880485444,5.4783269032247475,0.0,0.0,-9.46831294548514,0.05263157894736842,40,4,17,0,1,1,2,1,3,13,4,21,8,0,0,0,4,2.3550999999999997,136.50369999999995,1,0,0,0,0,3,0,0,1,1,2,1,0,0,0,7,1,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,1,0,2,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=C(C=C3)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O -210,5.386203703703703,5.386203703703703,0.0,0.0,0.6016631401389813,258.14200000000005,239.99799999999996,258.070702696,88,0,2.0,-0.37629848634320556,2.0,0.37629848634320556,1.125,1.8125,2.1875,,,,,,,,,2.909782585900751,3.181818085588847e-07,291.1651131162732,10.932875131431278,9.742411154139944,10.846595737257996,7.287693700234704,5.276648259819147,5.276648259819147,3.6151579425177225,3.6151579425177225,1.8706024398552672,1.8706024398552672,1.0937274472120666,1.0937274472120666,-0.8205194805194804,4082.4249680187536,15.179480519480517,9.40865964598458,7.46838461880207,108.64228731853989,4.736862953800049,0.0,0.0,0.0,0.0,17.068678152405656,0.0,24.26546827384644,30.33183534230805,5.563451491696996,0.0,13.847474399381248,6.606881964512918,6.103966387748303,21.805541106205705,0.0,0.0,0.0,0.0,26.558322751642468,0.0,60.160755107851486,0.0,0.0,0.0,0.0,0.0,0.0,6.103966387748303,28.412423070718624,0.0,19.410925891078243,54.59730361615449,0.0,0.0,0.0,9.23,0.0,0.0,0.0,17.068678152405656,6.103966387748303,6.606881964512918,5.563451491696996,0.0,56.31204387861251,12.13273413692322,4.736862953800049,5.386203703703703,0.0,0.0,0.0,1.2580555555555557,0.0,18.197222222222223,0.32861111111111097,4.829907407407407,0.0,0.2857142857142857,16,0,1,0,0,0,2,0,2,1,0,2,3,0,0,0,2,3.733500000000003,63.99500000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)OCC1=CC=C[CH-]1.[CH-]1C=CC=C1.[Fe+2] -211,2.3313425925925926,2.3313425925925926,0.7232870370370369,0.7232870370370369,0.6073316140941812,172.271,156.14299999999997,172.125200512,68,0,-0.012977739881795647,-0.08046172151728574,0.08046172151728574,0.012977739881795647,1.1538461538461537,1.9230769230769231,2.5384615384615383,14.167814280190289,9.922745494525294,2.114436924917938,-2.127488411311401,2.2765861498344995,-1.9827406216475054,5.283925592496468,0.6560134994483566,2.7405650498672776,1.8789849711049604,300.0,9.096011838247808,8.162772227887025,8.162772227887025,6.360173345306137,5.06211404947881,5.06211404947881,3.936221287164911,3.936221287164911,2.849341695187015,2.849341695187015,1.99658847002426,1.99658847002426,-1.04,1937.5794902561652,8.55346898338668,3.7798758454966186,2.0028296719305407,80.34848196479335,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.52606690083244,25.18037091493942,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,26.186202068468653,0.0,47.60232970114182,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,26.186202068468653,47.60232970114182,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,19.26246486877803,11.146209060138535,0.0,43.37985784069391,0.0,0.0,0.0,0.0,0.0,3.1741666666666672,0.7232870370370369,0.0,16.93787037037037,2.3313425925925926,0.0,0.38461538461538464,13,0,0,2,0,2,0,0,0,0,0,0,3,0,0,0,2,3.7852000000000032,57.46100000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CC1=CC=CC1)C2=CC=CC2 -212,11.579086939761162,11.579086939761162,0.14236111111111116,-0.14236111111111116,0.3075725151779057,229.408,198.15999999999997,229.24056461200001,98,0,0.08543811980653344,-0.632979882428448,0.632979882428448,0.08543811980653344,0.875,1.3125,1.75,16.541348846657655,10.0484292445779,2.1240125725708054,-2.3975525853756565,2.141781098714121,-2.407354144997731,4.531815613088146,-0.8644979193324203,2.199748475857981,3.2114607410317753,151.30455613878982,12.441311299868556,11.796773185832377,11.796773185832377,7.48138047543485,7.02790560742217,7.02790560742217,5.546739236797147,5.546739236797147,3.5369431210469706,3.5369431210469706,1.8845357993466831,1.8845357993466831,-0.08,2245.943193850999,15.92,9.002669005102039,9.168074543572132,102.20157592345814,9.853591876586787,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.8694885601727,19.765380445542643,0.0,20.13718479450234,4.646338851809496,0.0,0.0,0.0,0.0,77.6767098348633,14.09534396535438,5.20725302477729,0.0,0.0,0.0,0.0,0.0,0.0,24.78352364631184,0.0,5.20725302477729,71.63486900571534,0.0,0.0,0.0,0.0,23.06,0.0,5.20725302477729,0.0,10.688179680957457,0.0,6.4208216229260096,51.36657298340809,14.09534396535438,0.0,13.847474399381248,0.0,-0.14236111111111116,0.0,0.0,11.579086939761162,0.0,0.0,0.25008462515452035,11.83760206510928,4.3180182500726545,3.490902564346828,1.0,16,0,2,0,0,0,0,0,0,1,0,2,10,0,0,0,0,4.479900000000004,72.16440000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,6,0,CCCCCCCCCCC(C)[N+](C)(C)[O-] -213,10.828885240824725,10.828885240824725,0.28440287226001515,-0.39994614512471705,0.6035917766180462,230.21599999999995,216.10399999999996,230.079038168,90,0,0.30258217920779634,-0.45720007481495445,0.45720007481495445,0.30258217920779634,0.9375,1.3125,1.625,16.658031005690063,10.10729683359114,2.502269176078626,-2.1556706335124822,2.300148164680002,-2.348862937737946,5.664126914169997,-0.15201594173329458,2.69572963744583,1.9481182350126691,271.68437978331053,11.706742302257043,9.173104381914778,9.173104381914778,7.575387400469408,5.153152472627141,5.153152472627141,3.891666789168417,3.891666789168417,2.5972229328334473,2.5972229328334473,2.0575365480664405,2.0575365480664405,-1.1400000000000001,5167.713714983656,11.3485115504676,4.386243274708771,2.1717893201053284,92.78929286845559,18.947451815200196,12.207932775496605,12.207932775496605,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,0.0,0.0,13.847474399381248,13.213763929025836,28.536526183343838,11.938610575903699,0.0,0.0,0.0,38.26333995037446,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.568240055922736,28.536526183343838,0.0,13.847474399381248,0.0,0.0,0.0,0.0,71.06,12.207932775496605,9.589074368143644,0.0,37.36030728042614,0.0,0.0,13.847474399381248,0.0,0.0,0.0,18.947451815200196,20.946866969009825,0.0,21.65777048164945,0.0,0.0,-0.7337291089275206,0.0,-1.4512811791383236,3.2470395040732347,0.0,0.8,16,0,6,0,2,2,0,0,0,6,0,6,2,0,2,2,2,-0.3526000000000007,50.58800000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)OC1COC2C1OCC2OC(=O)C -214,10.547014833711263,10.547014833711263,0.09831601158982028,-0.5330092592592592,0.4790518521893009,178.615,167.527,178.039671892,64,0,0.30212394929945485,-0.4658054369852695,0.4658054369852695,0.30212394929945485,1.4545454545454546,2.0,2.3636363636363638,35.495744418424955,10.226540650521734,2.091246613642441,-2.037665127209387,2.023975650394653,-2.136697623665154,6.3024057404310145,-0.14092421245623868,1.8609916850131312,3.387645329037021,155.7646759003668,8.85337115112852,6.5942731759635365,7.350202121981991,5.0365812602091875,3.316188885585276,3.752624666057261,2.206905321257869,2.7337299114180458,1.1177328116274103,1.64325567273687,0.5093865421954131,0.598473622832888,-0.5700000000000001,182.37718513128686,10.430000000000001,5.129492287873465,5.854178154825026,70.66875937068527,4.736862953800049,5.783244946364939,0.0,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,11.600939890232516,0.0,6.923737199690624,13.344558822616634,11.983969832718643,14.325937321943691,23.353490124549303,0.0,0.0,0.0,25.645383890512985,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,23.736520067035435,14.325937321943691,0.0,20.268296022307258,0.0,0.0,0.0,0.0,43.370000000000005,5.3770878682057255,9.589074368143644,0.0,18.35943219882971,6.4208216229260096,0.0,13.847474399381248,0.0,0.0,4.736862953800049,11.600939890232516,4.587083333333333,5.558339947089946,20.791875472411185,-0.5330092592592592,0.0,-0.4479283194759376,0.0,0.3853858024691359,2.9360308012093723,0.0,0.7142857142857143,11,0,3,0,0,0,0,0,0,3,0,4,4,0,0,0,0,1.136,41.57200000000002,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)C(CCOC(=O)C)Cl -215,12.243296183387969,12.243296183387969,0.12578111751433219,-0.6702118624270954,0.1886486909522559,430.62600000000026,384.2580000000002,430.32943919199994,178,0,0.34491295419338924,-0.2975043608957473,0.34491295419338924,0.2975043608957473,0.6666666666666666,1.0,1.2666666666666666,17.22191356831518,9.941142256339043,2.3092652113225065,-2.289461136971715,2.266495339519629,-2.337015009098732,5.71578685063975,-0.342896106976042,2.7049163175120334,4.471600150954922,442.087825286703,23.208896013370165,20.675258093027903,20.675258093027903,14.013497634948385,11.80395554170274,11.80395554170274,9.485590280107917,9.485590280107917,5.492452091734513,5.492452091734513,3.007535068990577,3.007535068990577,-1.1400000000000001,1430989.9942023435,28.86,14.793892786684756,12.531464558306817,183.76873540854322,0.0,11.202101621967376,0.0,0.0,0.0,11.938610575903699,9.775141906512223,9.589074368143644,9.775141906512223,0.0,53.378235290466534,66.21987853631856,0.0,11.835812092322787,29.13935818116809,11.938610575903699,0.0,0.0,11.835812092322787,130.80021544875248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.140712197871075,29.13935818116809,11.835812092322787,119.59811382678508,0.0,0.0,0.0,0.0,71.06,11.202101621967376,9.589074368143644,0.0,23.774422668226485,12.841643245852019,51.36657298340809,0.0,0.0,41.54242319814374,13.847474399381248,19.550283813024446,0.0,0.0,45.68827068451152,0.0,-1.3404237248541904,-0.8605401823602719,0.0,8.361782799240114,15.650910423462824,0.0,0.9166666666666666,30,0,6,0,0,0,0,0,0,6,0,6,17,0,0,0,0,6.706200000000008,118.3580000000001,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(CC)C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)C(CC)CCCC -216,10.625369897959184,10.625369897959184,0.0,-0.621388888888889,0.3033076940808685,223.7,205.55599999999995,223.097521116,84,0,0.3297369841561667,-1.0,1.0,0.3297369841561667,1.5714285714285714,2.0714285714285716,2.4285714285714284,35.4530006358518,10.31353202505308,2.1576758207909776,-2.2583177466283186,1.9547044441921655,-2.9960033773271935,5.8064460239387286,-0.8731831753372893,1.9661275929149575,0.0,188.9863131460432,10.483127663125444,8.864909126875764,9.62083807289422,5.848353872014526,4.126410873308951,4.126410873308951,3.9608857495752203,3.9608857495752203,1.3431172883514821,1.3431172883514821,0.9222040796957441,0.9222040796957441,-0.5800000000000001,399.1239013617364,15.873163865894165,6.8121633938439645,9.50756567425569,91.16138440191294,26.733454367515357,19.255604758173796,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,6.578935683598497,0.0,6.076020106833881,21.143015948031568,31.527991551587178,5.969305287951849,0.0,0.0,0.0,6.103966387748303,34.29465431845706,12.654955790432378,0.0,0.0,12.407033161179976,0.0,0.0,0.0,55.95748424669254,9.53140013787187,0.0,0.0,12.654955790432378,0.0,0.0,0.0,46.53,12.073271675700152,9.901064578912528,0.0,19.013915125692893,11.027787263607198,6.076020106833881,0.0,0.0,21.143015948031568,11.315798637398547,0.0,5.313604261148904,0.0,10.625369897959184,9.402057823129251,0.0,-0.4995748299319722,0.0,0.46062074829931965,3.8272593065003777,5.870662792894936,0.6666666666666666,14,1,4,0,0,0,0,0,0,3,1,5,5,0,0,0,0,-3.2132999999999963,50.062200000000026,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,C[N+](C)(C)CC(COC(=O)C=C)O.[Cl-] -217,5.3289559712773995,5.3289559712773995,0.40282407407407406,0.40282407407407406,0.804515995266995,209.28899999999996,190.13699999999997,209.141578848,84,0,0.12213854129465608,-0.49675299097670056,0.49675299097670056,0.12213854129465608,1.2666666666666666,2.0,2.533333333333333,16.470870445557477,9.995710938900617,2.111841122058552,-2.1580175954631162,2.2939769295465497,-2.1493260331407122,5.419306049531382,0.39514792645445224,2.2810948078688256,2.9955695184375135,312.4904708829222,11.259148545064338,9.833004438872777,9.833004438872777,7.223075312662978,5.09060582794575,5.09060582794575,3.5666057956452075,3.5666057956452075,2.4780965503650974,2.4780965503650974,1.6406625565465096,1.6406625565465096,-1.22,2459.020202882594,11.852568940493468,5.609936190484624,2.8619427111717144,91.3980084484984,14.790514511606428,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.923737199690624,31.16467923422341,12.10820789760957,14.219595082555067,9.473725907600098,0.0,0.0,5.316788604006331,0.0,12.841643245852017,27.81202347114483,23.762552697081826,0.0,11.49902366656781,14.790514511606428,0.0,11.49902366656781,0.0,27.81202347114483,0.0,0.0,18.405094737549014,18.19910120538483,0.0,0.0,0.0,30.49,0.0,0.0,0.0,0.0,5.917906046161393,18.043780072480384,5.563451491696996,14.219595082555067,25.24677318806202,12.240525803696954,9.473725907600098,10.535636101662888,0.0,0.0,3.1583680555555556,1.1724074074074076,2.1873639455782317,5.884518140589569,0.0,3.0806755479969765,5.314364134542706,0.5,15,1,3,0,0,0,1,0,1,3,1,3,5,0,0,0,1,2.0267,61.887700000000045,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CNC)C1=C(C=CC(=C1)OC)OC -218,5.417958238851096,5.417958238851096,0.0,0.0,0.6749237307591821,273.804,249.61199999999997,273.149556688,104,0,0.12231685447278927,-1.0,1.0,0.12231685447278927,1.1111111111111112,1.7222222222222223,2.1666666666666665,35.45300081615,9.984495077991372,2.1898028183051776,-2.2801829942095195,2.3073943682656304,-2.996004050151753,5.418342066698821,-0.8711882091382126,2.2546022110400217,2.8899985575507493e-06,374.5470078057168,13.05204176387779,12.158182507381962,12.914111453400418,7.869521922069704,5.894920989869188,5.894920989869188,5.481826530205447,5.481826530205447,2.789370023543017,2.789370023543017,2.1444517476777367,2.1444517476777367,-0.9299999999999999,4225.124543489001,17.07,6.857205934934649,4.746710873694064,116.7009289030317,26.3637899264747,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.923737199690624,18.19910120538483,11.48135753785839,41.907367436499214,26.3637899264747,0.0,0.0,0.0,0.0,12.841643245852017,41.907367436499214,23.762552697081826,0.0,11.49902366656781,21.880759068780073,0.0,11.49902366656781,0.0,46.39039829419383,0.0,0.0,18.405094737549014,18.19910120538483,0.0,0.0,0.0,18.46,0.0,0.0,0.0,12.407033161179976,5.917906046161393,22.526810930175007,5.563451491696996,14.219595082555067,12.13273413692322,34.133120216183805,9.473725907600098,11.623995653817083,0.0,0.0,0.0,1.208240740740741,2.2507955404383977,5.972704081632653,0.0,3.2820644368858654,9.995532879818594,0.5714285714285714,18,0,3,0,0,0,1,0,1,2,0,4,5,0,0,0,1,-0.4824999999999975,70.86040000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CC(C[N+](C)(C)C)C1=C(C=CC(=C1)OC)OC.[Cl-] -219,5.417958238851096,5.417958238851096,0.43060185185185174,0.43060185185185174,0.7338567433983367,238.35099999999997,214.15899999999996,238.18015542809,96,0,0.12231685447278927,-0.4967529646672699,0.4967529646672699,0.12231685447278927,1.1176470588235294,1.7647058823529411,2.235294117647059,16.47088429377953,9.984495080818776,2.189798832534575,-2.28018281805097,2.3073920347165293,-2.3734723587806963,5.4183403452142915,-0.871188204076671,2.2546022110400217,3.0072363547288306,368.97522608101093,13.05204176387779,11.780218034372735,11.780218034372735,7.869521922069704,5.894920989869188,5.894920989869188,5.481826530205447,5.481826530205447,2.789370023543017,2.789370023543017,2.1444517476777367,2.1444517476777367,-1.22,4225.124543489001,13.843371356147022,5.408357977709448,3.9312760231929595,104.54783565048227,13.956756765294722,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.923737199690624,18.19910120538483,11.48135753785839,41.907367436499214,13.956756765294722,0.0,0.0,0.0,0.0,12.841643245852017,41.907367436499214,23.762552697081826,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,0.0,46.39039829419383,0.0,0.0,18.405094737549014,18.19910120538483,0.0,0.0,0.0,18.46,0.0,0.0,0.0,0.0,5.917906046161393,22.526810930175007,5.563451491696996,14.219595082555067,12.13273413692322,34.133120216183805,9.473725907600098,11.623995653817083,0.0,0.0,0.0,1.208240740740741,2.2507955404383977,5.972704081632653,0.0,3.2820644368858654,9.995532879818594,0.5714285714285714,17,0,3,0,0,0,1,0,1,2,0,3,5,0,0,0,1,2.5135000000000005,70.86040000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CC(C[N+](C)(C)C)C1=C(C=CC(=C1)OC)OC -220,6.8266411564625855,6.8266411564625855,0.27354048563870004,-0.36430555555555544,0.7846847411307697,323.4800000000001,294.248,323.224914548,128,0,0.11992620156823643,-0.35493782430752235,0.35493782430752235,0.11992620156823643,0.9166666666666666,1.5,2.125,16.529734939061477,9.782647013307738,2.4966332279109245,-2.3579413423840077,2.5269145174689123,-2.3450684735525837,5.470975680494521,-0.11241138752344325,2.762403329087914,2.114282238059518,692.1259197653358,17.372032720186702,15.543178140233177,15.543178140233177,11.349807749713515,8.854337359903827,8.854337359903827,7.922535898708716,7.922535898708716,4.993002118480255,4.993002118480255,4.275705744940299,4.275705744940299,-1.6399999999999997,252538.9123452171,17.19173578587202,6.343706193343084,3.0089643116030036,146.00546621570814,9.636772684650527,5.601050810983688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.52104081584511,56.97190050891401,6.544756405912575,5.601050810983688,4.736862953800049,0.0,0.0,4.899909730850478,5.917906046161393,38.394134843965254,20.640100371266954,71.28765809124549,0.0,0.0,0.0,0.0,0.0,0.0,25.540010102117435,15.938964575767425,5.917906046161393,43.882387697088866,54.59730361615449,0.0,0.0,0.0,12.47,0.0,0.0,0.0,11.202101621967376,5.917906046161393,12.965578028838586,16.690354475090988,0.0,0.0,94.36376891143122,4.736862953800049,6.8266411564625855,0.0,2.259284769463341,0.0,3.256916335978837,0.5297798563869992,19.450205498866215,0.9817824074074073,7.752771636432351,4.275951672335601,0.45454545454545453,24,0,2,0,1,1,2,0,2,2,0,2,5,0,0,0,3,4.783300000000004,100.11000000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CC1(C2=CC=CC=C2C(O1)(C)C)C3=CC=CC=C3)CN(C)C -221,11.6619211388259,11.6619211388259,0.0252721088435377,-0.0252721088435377,0.805832363004426,218.3,200.15599999999998,218.141913196,86,0,0.23664558085525167,-0.35474786122915053,0.35474786122915053,0.23664558085525167,1.25,2.0625,2.875,16.150739111557154,10.109968052586558,2.1878020504374067,-2.1447343822192275,2.063691437297875,-2.4186530982261853,5.813860418940076,-0.12240731156615868,2.52840164621999,1.8642027534383936,337.0456475701923,11.217332181807452,9.407883811534358,9.407883811534358,7.860173345306138,5.9110664791882,5.9110664791882,4.205894639132454,4.205894639132454,2.9307071059236893,2.9307071059236893,1.9710164759571185,1.9710164759571185,-1.35,6826.684444793973,11.144850411864978,5.657031447273859,3.069587983676681,96.24141323400387,10.633577208012662,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,30.33183534230805,24.825916360475023,13.08951281182515,6.041840829147961,4.794537184071822,5.907179729351506,0.0,10.633577208012662,0.0,31.849062103838566,6.544756405912575,35.89528683400505,0.0,0.0,10.633577208012662,0.0,0.0,0.0,18.493776964412042,11.339293589984397,0.0,24.825916360475023,30.33183534230805,0.0,0.0,0.0,41.13,0.0,4.794537184071822,0.0,11.949020558499466,0.0,32.35197768060318,5.563451491696996,0.0,18.19910120538483,22.766311344935882,0.0,0.0,0.0,11.6619211388259,6.245030076845553,1.2218027210884355,0.1466954837490555,10.154712065381709,3.1519049981103553,1.5846001826656586,0.0,0.46153846153846156,16,2,3,0,1,1,1,0,1,2,2,3,3,0,1,1,2,1.4448999999999996,63.93040000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCNC(=O)C(C1)NCC2=CC=CC=C2 -222,10.687243953136809,10.687243953136809,0.05899848828420273,-0.7916975308641978,0.39186530920786694,178.615,167.52699999999996,178.039671892,64,0,0.3326986560430206,-0.4595518853138226,0.4595518853138226,0.3326986560430206,1.8181818181818181,2.3636363636363638,2.727272727272727,35.49566312943548,10.346987897214522,2.0661972913802806,-2.06550844194752,1.944985582078331,-2.194685484326981,6.177691490814694,-0.1409648210921132,1.9866020023994027,3.5399047261053216,155.76467590036683,8.85337115112852,6.3403452621861796,7.096274208204634,5.074586062669974,3.1424335282392613,3.67695601206411,2.186918654646264,2.4955253545704483,0.9333916251102361,1.2896226272146993,0.3396240825379543,0.4287111631754291,-0.54,208.59321025193728,10.46,5.155403086538199,4.811776228480345,70.61186799065327,9.843390348640755,12.71084835226122,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,11.600939890232516,6.578935683598497,6.923737199690624,5.573104530069267,5.880003444970339,14.637927532712576,17.570245178184365,0.0,0.0,0.0,13.027703587438927,12.486885409483257,12.152040213667764,0.0,0.0,0.0,0.0,0.0,11.600939890232516,29.666684480024117,9.53140013787187,0.0,6.923737199690624,12.152040213667764,0.0,0.0,0.0,46.53,12.073271675700152,4.794537184071822,0.0,12.486885409483257,5.573104530069267,0.0,6.923737199690624,0.0,0.0,11.315798637398547,16.70746728507322,4.583194444444445,5.251292359536406,10.687243953136809,8.849755291005291,0.31182634164777046,-0.44640274628369814,0.0,-0.7916975308641978,4.832565665154951,0.0,0.5714285714285714,11,1,3,0,0,0,0,0,0,3,1,4,4,0,0,0,0,0.7054,42.499800000000015,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=C)C(=O)OCC(CCl)O -223,5.8740046296296295,5.8740046296296295,0.002453703703703791,-0.030972222222222623,0.5955118677741649,198.30599999999995,176.12999999999997,198.161979944,82,0,0.15542160924977408,-0.3493030362500188,0.3493030362500188,0.15542160924977408,1.1428571428571428,1.8571428571428572,2.5714285714285716,16.70386313515898,9.723666559101328,2.450404061721697,-2.4929774921142003,2.42555656915153,-2.5289228571579545,4.921757283590309,-0.30152394942826705,1.9965820149040243,2.1162260367232664,210.36726887877515,10.344934982691242,9.747218001245873,9.747218001245873,6.488000430147714,5.82093309458133,5.82093309458133,5.48818215714486,5.48818215714486,3.7830255570304114,3.7830255570304114,3.0634029888133982,3.0634029888133982,-0.08,1249.8603413299193,10.438224094185971,3.4945060594708353,1.8234367533928293,86.96904243814753,9.473725907600098,0.0,6.290026729335213,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.344558822616634,39.53076089108528,5.917906046161393,11.70501719873199,9.473725907600098,0.0,0.0,0.0,11.835812092322787,64.95245759560773,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.995043928067204,9.473725907600098,11.835812092322787,46.95741366754052,0.0,0.0,0.0,0.0,18.46,0.0,0.0,0.0,11.8910775403189,12.021872433909696,5.917906046161393,19.26246486877803,0.0,6.923737199690624,20.771211599071872,9.473725907600098,11.730126133786847,0.0,0.0,0.0,0.002453703703703791,1.4094907407407402,0.0,4.1879903628117905,8.75327239229025,0.0,1.0,14,0,2,1,1,2,0,0,0,2,0,2,0,1,1,2,2,2.962600000000001,56.004000000000055,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CCC2C(C1)OC(OC2(C)C)C -224,10.325281557067271,10.325281557067271,0.0,-0.8926388888888888,0.44167706121115546,487.00199999999995,456.76199999999994,488.18505244,120,0,2.0,-0.5498655474287083,2.0,0.5498655474287083,0.7619047619047619,1.0476190476190477,1.1904761904761905,,,,,,,,,2.40268898345657,-2.945454481041324e-07,230.6615312216908,15.966255326250886,14.151654730913634,19.649384772722513,9.437488030026815,7.855267136718995,7.855267136718995,5.13287166887895,5.13287166887895,3.4645437230292417,3.4645437230292417,1.8783314544833192,1.8783314544833192,-0.12493506493506512,12803.92959284006,25.807723154385723,17.925379236088208,16.076322139158037,149.76265369435478,19.802129157825057,0.0,0.0,0.0,0.0,27.668928229640674,0.0,0.0,0.0,0.0,53.378235290466534,37.51909858402682,11.938610575903699,0.0,47.471057387465734,11.938610575903699,0.0,0.0,11.835812092322787,79.06152178217057,0.0,0.0,0.0,0.0,10.213054789681411,0.0,0.0,0.0,11.938610575903699,37.25800259778432,11.835812092322787,79.06152178217057,0.0,0.0,0.0,0.0,80.25999999999999,11.938610575903699,19.802129157825057,0.0,39.50474032196346,12.841643245852019,38.524929737556064,0.0,0.0,13.847474399381248,13.847474399381248,0.0,0.0,0.0,20.650563114134542,20.650563114134542,0.0,-2.229814814814815,0.0,7.0435185185185185,7.885170068027211,0.0,0.875,21,0,4,0,0,0,0,0,0,4,0,5,10,0,0,0,0,1.9028999999999998,76.62600000000006,2,0,0,0,0,0,0,0,2,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Hg+2] -225,12.098957834622535,12.098957834622535,0.18461304400830092,0.18461304400830092,0.34613946803506374,368.60600000000017,324.2540000000001,368.340278648,154,0,0.22259806973403842,-0.35586598235267713,0.35586598235267713,0.22259806973403842,0.6153846153846154,1.0,1.3076923076923077,16.151671564621388,9.98139200774026,2.152849343461198,-2.1478852150599717,2.132365200314552,-2.3131679778931993,5.783948236848928,-0.12573479448585628,2.645789213805112,3.658459190263006,324.0514102666709,19.623109575743264,17.870692055918646,17.870692055918646,12.599284072575289,11.15412562744168,11.15412562744168,7.491068974609881,7.491068974609881,5.241473783282383,5.241473783282383,3.2576802305463293,3.2576802305463293,-1.06,379758.06322508916,24.940000000000005,17.358643756727396,12.318648635503026,161.82580399746197,10.633577208012662,0.0,0.0,11.814359458703011,0.0,0.0,9.589074368143644,0.0,0.0,0.0,66.21987853631856,38.524929737556064,24.925324904147935,0.0,9.589074368143644,11.814359458703011,0.0,10.633577208012662,11.835812092322787,104.74480827387463,13.08951281182515,0.0,0.0,0.0,10.633577208012662,0.0,0.0,0.0,24.90387227052816,9.589074368143644,11.835812092322787,104.74480827387463,0.0,0.0,0.0,0.0,58.2,0.0,9.589074368143644,0.0,23.6501715510258,0.0,90.13937228693729,0.0,0.0,0.0,38.32852600677516,0.0,0.0,0.0,24.19791566924507,6.17022075899171,0.0,0.8245965281881453,0.0,12.718084022263676,10.089183021311399,0.0,0.9090909090909091,26,2,4,0,0,0,0,0,0,2,2,4,17,0,0,0,0,5.212000000000005,111.09940000000009,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,CCCCC(CC)C(=O)NCCCCCCNC(=O)C(CC)CCCC -226,12.452970521541951,12.452970521541951,0.011327160493826538,-3.440671296296296,0.7948860848441294,264.302,239.10199999999995,264.14904591000004,102,0,0.25653706264119225,-0.3407561403022576,0.3407561403022576,0.25653706264119225,0.8823529411764706,1.2352941176470589,1.4705882352941178,31.177886739454937,10.16216788418496,2.5007949425226244,-2.4308522574680973,2.5998318017347195,-2.438339288497407,7.587624640586559,-0.2190351379780008,2.1431796682342092,3.011568285746365,278.88075402911295,13.378315177510851,11.583273677529261,12.477700868529178,7.674445046182832,6.3058826220491975,8.103826552707952,5.826212815985907,8.189093581234637,2.9612891924508573,5.855781778268371,2.109018363344297,4.696082593542991,0.10999999999999999,3240.4876583701243,15.168445353594388,5.395239465766684,3.1107775552758197,104.14537750209338,14.367137510352574,11.690109584580432,6.290026729335213,0.0,7.368827530443599,0.0,4.565048284931329,0.0,0.0,0.0,41.54242319814374,11.835812092322787,5.917906046161393,0.0,18.932185795283903,7.368827530443599,0.0,0.0,17.75371813848418,59.52255951205939,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.368827530443599,22.87354791666812,14.038774192531427,17.75371813848418,41.54242319814374,0.0,0.0,0.0,0.0,55.760000000000005,19.05893711502403,9.458459887683805,0.0,24.04374486781939,0.0,0.0,0.0,0.0,41.54242319814374,0.0,9.473725907600098,23.79219891660368,0.0,10.239931972789115,0.0,0.0,-1.0283641975308666,0.0,-0.3851620370370372,11.62762219702696,-3.440671296296296,1.0,17,1,4,0,1,1,0,0,0,3,1,5,3,0,1,1,1,3.249900000000002,67.87330000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)C1OC(P(=O)(C(O1)C(C)C)O)C(C)C -227,12.708078703703704,12.708078703703704,1.648078703703704,-7.265833333333333,0.8060142796389288,330.0489999999999,329.04099999999994,329.975004312,120,0,0.4623869065665152,-0.4767565018089836,0.4767565018089836,0.4623869065665152,0.75,1.1,1.3,19.43455580914172,10.2312200625699,2.794388233411576,-2.3220687010935426,2.503936764256457,-2.610770372089193,5.761993171752345,-0.4742371355904014,2.118336352317721,5.733956804402223,382.60015063413505,16.784457050376176,8.421319379529182,8.421319379529182,8.400482454160612,3.9147838349965225,3.9147838349965225,3.0891601067763506,3.0891601067763506,1.6300575315489145,1.6300575315489145,0.6284983793723599,0.6284983793723599,-1.3400000000000005,4770.493465419508,18.66,4.59524141735313,2.8806989953151567,100.45415211374784,5.106527394840706,0.0,0.0,0.0,0.0,36.20784116094745,4.736862953800049,4.794537184071822,48.29456552442303,0.0,0.0,0.0,0.0,0.0,62.9324930571356,5.969305287951849,0.0,0.0,0.0,30.238535872995595,0.0,0.0,0.0,0.0,0.0,48.29456552442303,0.0,0.0,41.31436855578816,9.53140013787187,0.0,0.0,0.0,0.0,0.0,0.0,46.53,36.20784116094745,53.08910270849485,0.0,0.0,0.0,0.0,0.0,4.736862953800049,0.0,0.0,5.106527394840706,133.57057728647013,0.0,9.842780612244898,7.720514455782313,0.0,-17.619352324263037,0.0,-21.097853363567648,0.0,0.0,0.8333333333333334,20,1,3,0,0,0,0,0,0,2,1,14,4,0,0,0,0,3.1061,34.56380000000001,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)O -228,10.196148904006046,10.196148904006046,0.5188425925925926,-1.275787037037037,0.38072917539127304,148.114,140.04999999999998,148.037173356,58,0,0.3389990249036477,-0.45404890792733826,0.45404890792733826,0.3389990249036477,1.7,2.3,2.6,16.608611214861988,10.041052681547287,2.4471469041903604,-2.3304646476974087,2.168617610864286,-2.565679128092313,5.803595044915831,-0.21433266688100097,1.9756041839484983,2.390561035490345,144.97373660251154,7.723614639131599,5.097294956183026,5.097294956183026,4.663902460147014,2.840166188095882,2.840166188095882,2.0962614812382374,2.0962614812382374,1.3712105519396374,1.3712105519396374,0.7229392807874415,0.7229392807874415,-0.6500000000000001,156.07273053193137,7.456951871657753,2.531037747759121,0.9845455904458965,56.85095691802542,20.056445138322168,6.103966387748303,12.207932775496605,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,0.0,0.0,0.0,6.606881964512918,24.85098232239399,5.969305287951849,0.0,0.0,0.0,18.31189916324491,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.207668600231784,9.53140013787187,0.0,0.0,0.0,0.0,0.0,0.0,86.99000000000001,30.888086415709672,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,15.319582184522117,4.305092592592593,0.0,10.196148904006046,25.83255479969766,0.0,-0.7523148148148147,0.0,-3.3959722222222233,-0.5188425925925926,0.0,0.8,10,3,5,0,1,1,0,0,0,5,3,5,2,0,1,1,1,-2.3741,28.979399999999988,0,3,3,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(C1C(C(=O)O1)O)O)O -229,5.418103472105095,5.418103472105095,0.8043171296296296,0.8043171296296296,0.541435554061344,186.34299999999996,160.135,186.20959883199998,80,0,-0.0020609381378940304,-0.33042474492434826,0.33042474492434826,0.0020609381378940304,1.2307692307692308,2.0,2.5384615384615383,14.853710102205886,9.99328180843112,2.0337798395338034,-2.1432117078304023,2.103265171909446,-2.245198533796879,4.603877165850357,0.4188860696875227,2.169449057288165,3.253702897046664,94.09106854813169,9.941311299868556,9.311554787871634,9.311554787871634,6.346065214951232,5.754313505415095,5.754313505415095,3.7628548898564054,3.7628548898564054,2.5339663331961186,2.5339663331961186,1.4765713554359112,1.4765713554359112,-0.08,765.8155172227223,12.919999999999998,10.003892617449665,8.255570469798657,83.27842505241638,11.050456081168516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.10993926815928,38.393818509751135,0.0,0.0,0.0,0.0,0.0,5.316788604006331,11.651573523323577,45.95158251401129,19.634269217737724,0.0,0.0,0.0,11.050456081168516,0.0,0.0,0.0,19.634269217737724,0.0,5.917906046161393,45.95158251401129,0.0,0.0,0.0,0.0,38.05,0.0,0.0,0.0,0.0,0.0,25.428240480912553,32.22804289761661,0.0,0.0,19.16426300338758,5.733667477162185,0.0,0.0,0.0,3.4662226001511716,5.418103472105095,0.8728930461073316,0.0,6.471069066515495,7.60504514845424,0.0,1.0,13,3,2,0,0,0,0,0,0,2,2,2,9,0,0,0,0,2.1412,59.84710000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,CCCCC(CC)CNCCCN -230,12.432863179222307,12.432863179222307,0.03488566217732858,-1.4296433295540443,0.33813040376757086,388.81100000000015,371.67500000000007,388.09383270399996,140,0,0.2964678086442919,-0.3235174706404674,0.3235174706404674,0.2964678086442919,1.1851851851851851,1.8888888888888888,2.4814814814814814,35.495691736394114,10.138270746336302,2.2415193461325233,-2.113302087537088,2.285083965608153,-2.3159495311561566,6.303438997639892,-0.3836527896091242,2.5785279497436893,2.2746041186847483,942.9540211592592,20.13746372257519,14.894050305691938,15.649979251710393,12.684448305750031,7.921209396500504,8.299173869509731,5.926429428702593,6.362865209174578,3.6882900905200033,3.923387193307742,2.2709792478845823,2.4976367443964484,-3.13,642496.9662935345,20.185205615238647,8.501606063745513,5.175779831400867,159.9540761895068,5.316788604006331,0.0,11.470631221048501,6.041840829147961,11.594566004035068,0.0,19.703392636909218,0.0,5.114250125629398,5.114250125629398,17.667306958694127,56.1635828563123,16.776386656886498,4.923311048817671,14.512385416961315,40.353523389999644,0.0,0.0,10.228500251258795,26.813052428219834,5.316788604006331,62.66205697667055,0.0,0.0,5.316788604006331,17.062158824050687,0.0,11.600939890232516,22.655576553682074,9.589074368143644,23.96179266814682,18.050640183084614,46.62670266202846,5.022633313741326,0.0,0.0,114.03,22.655576553682074,19.703392636909218,0.0,11.374772549367124,21.83692257181888,0.0,19.056471336613846,38.112942673227685,0.0,15.545288855265127,11.600939890232516,0.0,5.880124227859524,34.81558481110343,21.761240772430845,1.5819292934498579,-1.2323439643347043,7.821264229366544,0.0,4.649978407902289,0.0,0.2222222222222222,27,1,8,0,0,0,2,0,2,6,1,9,6,0,0,0,2,4.545040000000003,101.63710000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,1,0,1,2,0,1,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC(=C(C=C1)N=NC(C(=O)C)C(=O)NC2=C(C=C(C=C2)Cl)C)[N+](=O)[O-] -231,11.597222222222221,11.597222222222221,0.364675925925926,-1.2928240740740744,0.6427061080291748,198.218,184.10599999999997,198.089208928,78,0,0.3482871768623398,-0.47826997005208116,0.47826997005208116,0.3482871768623398,1.3571428571428572,1.9285714285714286,2.142857142857143,16.584416920638343,9.662250773455527,2.7558564510674985,-2.324677438731112,2.649635926958939,-2.471980351441132,5.922861016051447,-0.17804988609590572,2.3421395721271234,2.5977222678158336,333.0136998375908,10.776020881938894,8.586172029264642,8.586172029264642,6.278309539002189,4.747210159864252,4.747210159864252,4.978793999898872,4.978793999898872,4.429021749047507,4.429021749047507,2.721310064431419,2.721310064431419,-1.06,1278.8082063814095,9.493303870451143,2.1237286567840252,0.6449030251235678,82.24289093213098,9.843390348640755,0.0,0.0,5.601050810983688,0.0,11.938610575903699,4.794537184071822,4.794537184071822,0.0,0.0,13.847474399381248,19.765380445542643,5.41499046939678,5.41499046939678,19.432464716784395,11.938610575903699,0.0,0.0,10.82998093879356,39.21390565590758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.646188781728092,14.325937321943691,10.82998093879356,33.61285484492389,0.0,0.0,0.0,0.0,63.60000000000001,22.400337037729095,14.69560176298435,0.0,5.969305287951849,12.841643245852019,0.0,0.0,20.771211599071872,0.0,0.0,4.736862953800049,5.08912037037037,0.0,22.804652777777775,9.181041666666667,-2.5484722222222222,-1.3812731481481482,0.0,1.030462962962963,5.407800925925926,0.0,0.8,14,1,4,1,1,2,0,0,0,3,1,4,1,1,1,2,2,1.1928999999999998,47.580800000000025,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(C2(CCC1(OC2=O)C(=O)O)C)C -232,10.325281557067271,10.325281557067271,0.0,-0.8926388888888888,0.568530471783792,341.34999999999997,311.10999999999996,341.15245454,125,1,2.0,-0.5498655474287083,2.0,0.5498655474287083,0.7619047619047619,1.0476190476190477,1.1904761904761905,,,,,,,,,2.40268898345657,-2.945454481041324e-07,230.6615312216908,15.966255326250886,13.822512422736313,15.002935394675045,9.437488030026815,7.855267136718995,7.855267136718995,5.13287166887895,5.13287166887895,3.4645437230292417,3.4645437230292417,1.8783314544833192,1.8783314544833192,-0.5405194805194806,12803.92959284006,25.4152538401062,17.510869352753787,15.665035852573594,139.72634587400822,19.802129157825057,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,53.378235290466534,37.51909858402682,11.938610575903699,0.0,36.87080731023072,11.938610575903699,0.0,0.0,11.835812092322787,79.06152178217057,0.0,0.0,0.0,0.0,10.213054789681411,0.0,0.0,0.0,11.938610575903699,26.657752520549302,11.835812092322787,79.06152178217057,0.0,0.0,0.0,0.0,80.25999999999999,11.938610575903699,19.802129157825057,0.0,28.904490244728443,12.841643245852019,38.524929737556064,0.0,0.0,13.847474399381248,13.847474399381248,0.0,0.0,0.0,20.650563114134542,20.650563114134542,0.0,-2.229814814814815,0.0,7.0435185185185185,7.885170068027211,0.0,0.875,21,0,4,0,0,0,0,0,0,4,0,5,10,0,0,0,0,1.9028999999999998,76.62600000000006,2,0,0,0,0,0,0,0,2,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Mn+2] -233,11.115847484873354,11.115847484873354,0.08550925925925923,-0.5385264859565908,0.3311110444389152,270.41299999999995,240.17299999999994,270.21949482,112,0,0.33269791868960474,-0.4596003469924869,0.4596003469924869,0.33269791868960474,1.105263157894737,1.631578947368421,2.1578947368421053,16.54107936249789,10.059419578956453,2.083131968378191,-2.106459374925042,2.1051159186799144,-2.182669479376006,5.864095267859161,-0.14151731046691654,2.3841758412726937,3.3133655248609886,248.3786005966015,14.510225400620904,12.619235038669336,12.619235038669336,9.074586062669974,7.582279067513385,7.582279067513385,5.2961641734319,5.2961641734319,3.1461772499887224,3.1461772499887224,1.8922595795480743,1.8922595795480743,-0.8300000000000001,11565.637006013836,18.17,12.216480587576932,11.968276171751597,117.59308079334112,9.843390348640755,6.606881964512918,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,64.86924586669721,13.344558822616634,5.573104530069267,6.103966387748303,14.637927532712576,5.969305287951849,0.0,0.0,0.0,77.73883539346365,6.606881964512918,12.152040213667764,0.0,0.0,0.0,0.0,0.0,0.0,23.786681035053775,9.53140013787187,0.0,71.63486900571534,12.152040213667764,0.0,0.0,0.0,46.53,12.073271675700152,9.901064578912528,0.0,6.606881964512918,11.993926152995277,12.841643245852019,38.524929737556064,6.923737199690624,0.0,13.502672883289122,4.736862953800049,4.899245683153442,0.0,11.115847484873354,9.645622386121573,0.3743326398334239,-0.4213202324265912,0.0,10.144844981143093,7.40809372396837,0.0,0.8125,19,1,3,0,0,0,0,0,0,3,1,3,12,0,0,0,0,3.997400000000004,79.00680000000006,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,CCCCCCCCCCC(COC(=O)C(=C)C)O -234,13.017679551388966,13.017679551388966,0.053678039654944554,-1.1552608297963982,0.4431192610869042,446.5030000000002,420.2950000000002,446.1841719319999,170,0,0.4076323406778763,-0.4797086300585462,0.4797086300585462,0.4076323406778763,0.6666666666666666,1.121212121212121,1.606060606060606,16.547584300355243,10.028706378898729,2.271357861175923,-2.2142192750050063,2.0775276511993077,-2.5271245567734284,5.891787525653581,-0.14160103564747842,2.8353483965207382,1.676206888065515,1042.051876010256,23.4680445584345,18.016481677138696,18.016481677138696,16.00804039084698,10.592686611928197,10.592686611928197,7.537511870801757,7.537511870801757,5.001213806193036,5.001213806193036,3.288301598569826,3.288301598569826,-4.13,26240718.43684316,23.53138353161618,12.04655939278606,7.80989415548926,191.95719809584816,20.476967556653417,18.69056362280884,0.0,5.907179729351506,0.0,12.062545358890265,4.794537184071822,9.589074368143644,0.0,0.0,90.99550602692418,16.690354475090988,12.841643245852019,0.0,24.22700190085622,17.96972508824177,0.0,10.633577208012662,0.0,31.53220686866086,0.0,107.68586050201517,0.0,0.0,10.633577208012662,4.794537184071822,0.0,0.0,35.15993414137839,33.774462532308625,0.0,16.690354475090988,90.99550602692418,0.0,0.0,0.0,104.73,30.05340674653769,19.49013894705617,0.0,19.448525210364938,0.0,16.690354475090988,0.0,24.26546827384644,66.73003775307771,10.633577208012662,4.736862953800049,5.248158662008319,0.0,37.19522415556836,14.753621322295045,2.404163302145217,-1.753552223514379,25.216014028289223,-0.4506406197800559,0.053678039654944554,0.0,0.19230769230769232,33,3,7,0,0,0,3,0,3,4,3,7,10,0,0,0,3,3.3362000000000016,123.40920000000003,1,0,0,0,0,0,0,0,1,1,3,2,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,3,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)OCC3=CC=CC=C3 -235,10.37513888888889,10.37513888888889,0.1494888888888889,-1.1592101284958425,0.17304146822969138,521.1950000000004,486.92300000000034,522.1275627479998,166,2,0.33049550796770943,-0.4780707497055272,0.4780707497055272,0.33049550796770943,0.6896551724137931,1.0344827586206897,1.2758620689655173,,,,,,,,,2.66152904221908,-3.5031578517316894e-07,456.7096656306231,22.916002794556714,17.81017226003398,20.664274226283663,13.742018482667126,9.60620984705983,13.642519556125851,5.304345375073084,9.58549832444761,2.711392649462849,6.747702358528866,1.3879559768045608,5.546687306024833,-1.841298701298701,676880.0660171565,31.84154907426224,26.158701298701295,37.56974502236659,183.11225588211104,19.68678069728151,0.0,0.0,0.0,0.0,93.42372423549601,0.0,19.178148736287287,0.0,0.0,0.0,13.847474399381248,24.304080427335524,13.213763929025836,38.86492943356879,45.019478283721405,0.0,0.0,0.0,62.251720351155825,13.213763929025836,24.304080427335524,0.0,0.0,0.0,0.0,0.0,0.0,68.44629700242865,28.651874643887382,0.0,53.37823529046652,24.304080427335524,8.873485060689301,0.0,0.0,127.2,23.877221151807397,19.178148736287287,0.0,34.356021060939845,0.0,24.304080427335524,25.683286491704038,22.72095946007055,0.0,23.321200306981346,10.213054789681411,12.056111111111111,0.1494888888888889,40.37712868480726,16.072006802721088,0.0,-3.587123960695388,0.0,9.041003873771729,8.37805126606198,0.0,0.6,29,2,8,0,0,0,0,0,0,6,2,9,12,0,0,0,0,3.508000000000002,112.0016000000001,2,0,0,0,0,0,0,0,2,2,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,CCCC[Sn]CCCC.CCOC(=O)C=CC(=O)O.CCOC(=O)C=CC(=O)O -236,11.252893518518519,11.252893518518519,0.12486111111111109,-0.5099768518518519,0.6404774545630135,173.25599999999997,154.10399999999998,173.141578848,72,0,0.32319479151264474,-0.4587987529207693,0.4587987529207693,0.32319479151264474,1.3333333333333333,1.75,2.0,16.55407431226843,10.057180469339757,2.2337867602293517,-2.229722335035911,2.0997305768400927,-2.4022751006327727,5.756519796393431,-0.15706430019644313,1.8151736236181972,4.0537436476816175,158.4016955022024,9.939157588755425,8.548547388496603,8.548547388496603,5.237869424482307,4.222414775336526,4.222414775336526,4.3032704609601105,4.3032704609601105,1.3971774893824358,1.3971774893824358,0.6419836040165228,0.6419836040165228,-0.5700000000000001,205.1146194688563,11.430000000000001,3.895613316930221,4.337351158442225,74.27374596956575,10.470530430962235,11.642891640131648,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,13.847474399381248,26.689117645233264,0.0,0.0,9.53140013787187,5.969305287951849,0.0,0.0,11.651573523323577,46.26157763858477,0.0,0.0,0.0,0.0,5.733667477162185,0.0,0.0,0.0,17.6121969280835,9.53140013787187,5.917906046161393,34.61868599845312,0.0,0.0,0.0,0.0,52.32,11.642891640131648,4.794537184071822,0.0,11.887211334113243,0.0,0.0,0.0,0.0,34.61868599845312,0.0,10.470530430962235,5.096851851851852,0.0,11.252893518518519,0.0,5.151759259259259,-0.19689814814814777,-0.5099768518518519,0.0,9.288703703703703,0.0,0.8888888888888888,12,2,3,0,0,0,0,0,0,3,1,3,2,0,0,0,0,1.3114000000000001,48.65840000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)C(C(=O)OC(C)(C)C)N -237,13.613299599964462,13.613299599964462,0.06462596291194789,-0.06462596291194789,0.17005909695281773,511.6910000000002,478.4270000000003,511.229348296,190,0,0.2766089498937991,-0.4379786032328466,0.4379786032328466,0.2766089498937991,0.8378378378378378,1.5945945945945945,2.3783783783783785,32.09204867154568,10.089927688006973,2.3815229565308114,-2.200463599819667,2.4371383170890746,-2.330674978242996,7.8021724763642215,-0.12195886484153752,3.411645800693756,1.4657196233165446,1365.3855719041662,25.777445635193004,21.521686625662436,22.338183206590163,18.13456025298537,13.237814336342854,13.646062626806717,9.36261838497362,9.727766756643732,6.949311029924091,7.352271753550255,5.017704851592716,5.395660720061184,-3.6399999999999983,400886449.65767676,25.02818363145322,11.177095949776236,4.857616138496138,224.16677378918394,9.636772684650527,5.697039313055833,10.861948718008662,5.883099654642741,5.907179729351506,0.0,14.594356645772777,0.0,0.0,0.0,81.13796023908755,55.22377779234684,30.23914340780739,5.687386274683562,9.53140013787187,45.38471103541967,0.0,4.899909730850478,0.0,45.95158251401129,22.889332273526108,90.46221693444407,0.0,5.749511833283905,14.536682415501005,11.374772549367124,5.749511833283905,12.217873443046695,29.009039156751893,4.794537184071822,0.0,45.95158251401129,90.46221693444407,0.0,10.772448428929591,0.0,36.02,0.0,4.794537184071822,0.0,5.907179729351506,23.237332258335908,47.28313246334521,19.26246486877803,4.899909730850478,59.51651942374951,43.01285240407816,16.954736396846744,6.3820013624304135,5.831376604668174,19.37466670355812,2.7464368691562093,2.456867672875312,1.488697467334941,22.312947515012713,9.388338467882308,5.685334003748469,0.0,0.2903225806451613,37,0,5,0,2,2,3,0,3,4,0,6,9,0,1,1,5,7.387900000000007,155.75299999999964,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,3,0,0,0,0,0,0,0,0,0,0,2,1,0,2,0,0,0,0,3,0,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,CCCCCCCN1C(=O)C(=CC=C2N(C3=C(O2)C4=CC=CC=C4C=C3)CC)N(C1=S)C5=CC=CC=C5 -238,12.813667363180349,12.813667363180349,0.07666312720848456,-1.1372604413694225,0.5560667192258553,412.4860000000001,384.26200000000017,412.19982199599997,160,0,0.40763099958999816,-0.4797086300587464,0.4797086300587464,0.40763099958999816,0.9333333333333333,1.5,2.033333333333333,16.54759847530333,9.972908820536457,2.2989987664470837,-2.249145593132972,2.1065783089045773,-2.5417839532878443,5.891424723724237,-0.14182311404286702,2.7592030527596747,2.000633831648756,826.0018117962228,21.93251065250176,17.20708060038019,17.20708060038019,14.401085903164898,9.94624000252147,9.94624000252147,7.158406383442382,7.158406383442382,4.878799452921707,4.878799452921707,2.905046231408652,2.905046231408652,-3.3499999999999996,4049892.019967384,22.93409889833196,11.603079255298358,7.236202598247803,175.99493023297396,20.476967556653417,18.69056362280884,0.0,5.907179729351506,0.0,12.062545358890265,4.794537184071822,9.589074368143644,0.0,0.0,80.93196670692338,17.044809029555385,6.4208216229260096,0.0,24.22700190085622,17.96972508824177,0.0,10.633577208012662,5.917906046161393,45.3796812680421,0.0,71.7905736680101,0.0,0.0,10.633577208012662,4.794537184071822,0.0,0.0,35.15993414137839,27.35364090938262,5.917906046161393,31.395199005701247,60.6636706846161,0.0,0.0,0.0,104.73,30.05340674653769,19.49013894705617,0.0,18.94560963360032,6.4208216229260096,11.126902983393991,0.0,12.13273413692322,62.37841094707412,10.633577208012662,4.736862953800049,5.2051158615548045,0.0,36.702457759256234,14.656863389170768,1.617142462434983,-1.896716276172479,16.230777258969205,0.03739066255993895,3.7803022155598747,0.0,0.34782608695652173,30,3,7,0,0,0,2,0,2,4,3,7,10,0,0,0,2,3.1396000000000006,112.71820000000004,1,0,0,0,0,0,0,0,1,1,3,2,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)OCC2=CC=CC=C2 -239,10.69381928697405,10.69381928697405,0.3035359977324261,-0.3035359977324261,0.6064512130286873,172.18299999999994,164.11899999999997,172.052429496,64,0,0.3357838902582271,-0.42334619654710814,0.42334619654710814,0.3357838902582271,1.0769230769230769,1.8461538461538463,2.4615384615384617,16.540547508105078,10.179961635157632,2.0769012471955075,-1.950426627737399,2.1312594659885153,-1.8920977899562,5.873311863293412,-0.13154052779671846,2.5306838840251213,2.2257800485365844,374.3365692913201,9.096011838247808,6.935298734444734,6.935298734444734,6.343336592900531,4.011089909931339,4.011089909931339,2.711821096560697,2.711821096560697,1.7106239419042333,1.7106239419042333,1.1254755762234665,1.1254755762234665,-1.8299999999999996,1629.760421312178,7.800346994677565,3.2706915162759307,1.8472294346849654,76.1461438031329,4.736862953800049,5.759164871656176,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,30.33183534230805,17.71549170536476,6.076020106833881,0.0,9.53140013787187,12.045325394785731,0.0,0.0,0.0,0.0,0.0,53.806491919328984,0.0,0.0,0.0,0.0,0.0,0.0,5.969305287951849,9.53140013787187,0.0,5.563451491696996,48.24304042763199,0.0,6.076020106833881,0.0,26.3,0.0,4.794537184071822,0.0,5.969305287951849,5.759164871656176,5.563451491696996,6.076020106833881,6.076020106833881,36.407855449141934,0.0,4.736862953800049,4.876306689342403,0.0,10.69381928697405,0.0,1.0248611111111114,0.2901677059712777,9.720493354749307,4.894351851851852,0.0,0.0,0.0,13,0,2,0,1,1,1,0,1,2,0,2,1,0,0,0,2,2.1405000000000003,49.65100000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C=C2C=CC(=O)O2 -240,4.186588718820861,4.186588718820861,0.9549565381708242,0.9549565381708242,0.7131153296515411,182.226,172.14599999999996,182.08439832,68,0,0.06293390318863992,-0.2641101023594385,0.2641101023594385,0.06293390318863992,0.9285714285714286,1.9285714285714286,2.642857142857143,14.648501338170977,10.215714267728577,1.8562605923096593,-1.9113090334657736,2.030950249630099,-1.769776798300658,5.666820971207547,1.2944714563947037,2.2924875731149372,2.159341417811232,365.35156717534267,9.639981912617825,7.667929882896176,7.667929882896176,6.949489742783179,4.441579139965527,4.441579139965527,2.87429497751724,2.87429497751724,1.8187284871110514,1.8187284871110514,1.1307172787500495,1.1307172787500495,-1.96,2714.3052865680856,8.629973277127478,4.3254148916984345,2.263271661605818,82.96807448406298,0.0,0.0,0.0,0.0,0.0,0.0,9.967957041894417,0.0,0.0,0.0,18.208754243757102,29.838572803915707,18.59053071483923,5.693927994848461,0.0,12.152040213667762,0.0,9.967957041894417,0.0,0.0,0.0,60.17974554369273,0.0,0.0,0.0,0.0,0.0,0.0,9.967957041894417,0.0,0.0,11.257379486545457,48.92236605714728,0.0,12.152040213667762,0.0,25.78,0.0,0.0,0.0,0.0,0.0,11.257379486545457,0.0,12.393687143226153,48.68071912758889,9.967957041894417,0.0,0.0,0.0,8.21188885739481,0.0,2.036579743008315,0.0,9.758663863693625,9.326200869236583,0.0,0.0,0.0,14,0,2,0,0,0,0,2,2,2,0,2,2,0,0,0,2,2.6470000000000002,57.40200000000002,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,C1=CC=NC(=C1)C=CC2=CN=CC=C2 -241,10.171249842529605,10.171249842529605,0.6850552721088434,-0.6850552721088434,0.4792477270708259,164.16799999999998,156.104,164.069810876,62,0,0.33206471460166587,-0.3501750185438182,0.3501750185438182,0.33206471460166587,1.75,2.5833333333333335,3.1666666666666665,16.161848963464596,10.307958019305529,1.8540795158991326,-1.9045155572385943,1.8853665963964525,-2.238332268670315,5.803343420028386,0.2491944006421891,2.0547646865867337,2.5226896190332324,282.71766698435664,8.811554787871634,6.266777096601534,6.266777096601534,5.787693700234705,3.273694817269313,3.273694817269313,2.020611657003376,2.020611657003376,1.0727784377786866,1.0727784377786866,0.6227643076197221,0.6227643076197221,-1.9099999999999997,567.1150534979386,8.189108027750247,4.070130411491974,2.7822002817304186,69.2976688159963,5.733667477162185,0.0,0.0,0.0,0.0,6.031114512338072,4.9839785209472085,10.220328581182207,5.101407525739723,0.0,6.06636706846161,6.06636706846161,17.957138634923147,6.2146005795353165,4.794537184071822,12.24571509187339,0.0,10.409769918057593,10.835075002901908,0.0,0.0,30.08987277184637,0.0,0.0,11.15945887427257,4.794537184071822,0.0,0.0,17.229693612820597,0.0,0.0,5.563451491696996,29.6278288058891,0.0,0.0,0.0,80.37,6.031114512338072,4.794537184071822,0.0,0.0,0.0,5.563451491696996,6.2146005795353165,24.526421280149375,0.0,15.511177443797315,5.733667477162185,0.0,0.0,14.018483875031494,3.551574074074074,7.64914383345931,0.0,2.8891449357520784,4.724986615016377,0.0,0.0,0.0,12,3,5,0,0,0,0,1,1,3,2,5,2,0,0,0,1,0.08380000000000004,44.55010000000001,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,2,1,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,C1=CC(=CN=C1)C=NNC(=O)N -242,3.6445898683547493,3.6445898683547493,1.0878861961451247,1.0878861961451247,0.38716474970816966,136.23799999999997,120.10999999999997,136.125200512,56,0,-0.03160876814035674,-0.10307182947298742,0.10307182947298742,0.03160876814035674,0.7,1.1,1.4,13.813362878754567,10.215298552861473,1.7472777554014203,-1.851619753596439,1.9509897995864136,-1.647112837928299,4.856623938050113,1.0072786787029422,1.9671544718900458,3.028348004997076,95.20671786825557,7.6568542494923815,6.552041763877789,6.552041763877789,4.914213562373096,3.782823076116512,3.782823076116512,2.203455328359909,2.203455328359909,1.2415816237971964,1.2415816237971964,0.6638546105209069,0.6638546105209069,-0.78,175.07674799821407,9.22,8.220000000000002,7.220000000000003,63.95492096084625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.157871367196995,24.304080427335524,25.683286491704038,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.683286491704038,0.0,37.46195179453252,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.683286491704038,37.46195179453252,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.683286491704038,0.0,0.0,12.152040213667762,25.309911580864757,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.7108202632905,7.289179736709499,0.0,0.4,10,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,3.4750000000000023,48.00200000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,C=CCCC=CCCC=C -243,6.429537531941796,6.429537531941796,0.5746189756232577,0.5746189756232577,0.1505026221913276,573.7130000000002,536.4170000000004,573.27478408409,218,0,0.3739592543327448,-0.4386267997572485,0.4386267997572485,0.3739592543327448,0.7906976744186046,1.4651162790697674,2.13953488372093,16.51092100071895,10.046396385923488,2.275756059258967,-2.183321622940022,2.4164218439384593,-2.370906501810322,5.790092418449139,-0.6790127966527726,3.5820973230101854,1.3775819354579426,1756.2917080937282,29.59743659150191,24.955259104201374,24.955259104201374,21.17769769089516,14.750021812708836,14.750021812708836,10.483676022132908,10.483676022132908,7.738851493625839,7.738851493625839,5.4266953917120135,5.4266953917120135,-4.649999999999999,10704111024.988617,28.46874857820189,13.112041116444786,6.117072443102233,252.60303651462854,23.52764952930397,6.606881964512918,12.29426823919648,11.466119796284984,5.516700717616262,5.890723922025908,0.0,0.0,4.567099647791355,0.0,79.72014202122996,52.446833325168086,32.906738663763136,18.37028834603036,23.19483944624485,22.863127240775945,0.0,0.0,0.0,19.88931522852921,38.87802514834396,120.4848213089576,0.0,28.003317800071887,14.203872332441883,5.687386274683562,5.749511833283905,0.0,33.978115417493484,16.018482313512674,0.0,19.235282744642543,119.01124832398506,0.0,39.42954693288036,0.0,47.95,0.0,0.0,0.0,0.0,26.303276740850986,57.431271680283885,11.126902983393991,14.219595082555067,12.13273413692322,113.4719257504628,18.627739798453494,25.988503620229366,0.0,2.1929797673967046,0.0,8.628800149097431,2.3864635511653423,33.52433053035916,5.023183270987203,4.639581535786321,3.4494909083118097,0.21621621621621623,43,0,6,0,1,1,4,1,5,5,0,6,11,0,0,0,6,7.8809000000000085,171.79999999999953,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,4,0,2,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCOC)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCOC -244,10.382091697836318,10.382091697836318,0.7324305555555557,-3.9172012764540196,0.4150430561697436,276.442,248.21799999999996,276.175915756,108,0,0.28677871926727605,-0.2822520652669995,0.28677871926727605,0.2822520652669995,0.8333333333333334,1.2777777777777777,1.7222222222222223,32.23967741853462,10.059698681804958,1.9449872501243468,-2.0062154037578295,2.109121261262252,-1.8853491549464183,7.883049089175614,0.49392062606046805,2.290515115285632,3.1463657907227893,294.160964858978,13.692388155425121,11.604833598322825,12.421330179250551,8.560660171779823,7.200298184547648,8.703517743675457,4.85741259913053,6.159521976732008,2.9925384204129393,3.5289268562550733,1.9392675147386307,2.3185514150726494,-0.35000000000000003,6452.381079759624,17.649999999999995,11.724254828252915,15.649999999999993,112.42253149284183,0.0,0.0,0.0,0.0,10.118126859033554,0.0,4.552749873690364,0.0,8.417796984328938,0.0,70.7871519128586,12.841643245852019,0.0,5.408052090654662,12.9705468580193,10.118126859033554,0.0,0.0,0.0,77.55277505187675,0.0,11.484072197488544,0.0,0.0,0.0,0.0,0.0,0.0,12.9705468580193,10.118126859033554,0.0,77.55277505187675,11.484072197488544,0.0,0.0,0.0,54.370000000000005,10.118126859033554,8.417796984328938,0.0,0.0,0.0,24.67051695943269,57.44259309024197,0.0,0.0,6.923737199690624,4.552749873690364,29.228595226730633,0.0,0.0,0.8757246768698859,0.0,0.0,0.0,14.9969324054949,2.232615634025266,-3.9172012764540196,0.8571428571428571,18,1,3,0,0,0,0,0,0,2,1,4,12,0,0,0,0,4.698900000000004,77.14960000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,CCCCCCCCCCCCC=CS(=O)(=O)O -245,4.776483969246519,4.776483969246519,1.0318719293272864,1.0318719293272864,0.3979674237083131,306.45300000000003,280.245,306.209598832,120,0,0.07300221195152409,-0.38394927692630676,0.38394927692630676,0.07300221195152409,0.7391304347826086,1.3043478260869565,1.9565217391304348,14.8770670514232,10.072981815361853,2.071917317096877,-2.127925439622642,2.3001325225755127,-2.031301856259618,6.068054092128785,0.6169831888071059,2.598096690325567,1.7491455773329108,709.9798729547308,15.907566626119443,14.015763217322801,14.015763217322801,11.398178147766924,8.91257430565903,8.91257430565903,6.215645164005742,6.215645164005742,4.419785437424533,4.419785437424533,3.1491000055743807,3.1491000055743807,-2.0899999999999994,269370.6648529548,15.792335962120768,7.9583217176325585,3.8159570044264908,138.48377926269484,5.316788604006331,0.0,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,75.42604772509034,18.55355575984923,17.317204834842165,16.720787709916088,0.0,27.493236138845674,0.0,4.9839785209472085,0.0,45.448666937246685,11.861545009918906,48.53093654769288,0.0,0.0,5.316788604006331,5.687386274683562,0.0,0.0,11.528734926859784,0.0,0.0,45.448666937246685,48.53093654769288,0.0,21.805849864162113,0.0,24.92,0.0,0.0,0.0,0.0,0.0,17.5781578411451,54.98476444116922,0.0,0.0,60.77146235138983,4.9839785209472085,0.0,0.0,4.776483969246519,6.120785604620381,3.368564612445836,0.0,16.818231120854332,7.952302465195128,3.2969655609711386,0.0,0.38095238095238093,23,1,2,0,0,0,2,1,3,2,1,2,8,0,0,0,3,6.160400000000005,101.11470000000006,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,5,0,CCCCCCCCNC1=C2C=CC=CC2=NC3=CC=CC=C31 -246,10.899899966574004,10.899899966574004,0.26866739714017407,-3.9558768372519615,0.32904906159301744,456.3660000000001,434.19000000000005,455.06267266400005,146,0,0.2644161886284944,-0.3968637008018542,0.3968637008018542,0.2644161886284944,1.2222222222222223,2.0,2.5925925925925926,79.91873124213949,10.183899470051479,2.1056095700048783,-2.243006550931985,2.2898095862447847,-2.264447437401674,9.102984216603042,0.4806320898286301,2.6015208555608407,2.1061952318574195,887.9419320264147,19.86359655174942,14.915763112160729,17.318256232203158,12.781006862392097,8.411821027660286,10.813984604744043,5.904374319687379,8.39212670996905,3.67207515782514,4.945741840878586,2.4396719291564715,3.1681150939442713,-2.04,719643.105148662,21.2622310013509,9.76767531839233,7.236032789546304,166.9404838202743,10.633577208012664,5.687386274683562,5.817862777835028,0.0,10.118126859033554,0.0,4.552749873690364,4.9839785209472085,8.417796984328938,10.228500251258795,6.923737199690624,59.103422486109416,29.446462173954203,11.440239881430351,12.9705468580193,48.92809235886862,0.0,4.9839785209472085,10.228500251258795,19.765380445542643,29.475943626584606,41.00139842975354,0.0,0.0,10.633577208012664,22.880021601885716,0.0,15.929943897949348,36.79689179753845,10.118126859033554,0.0,19.765380445542643,51.22989868101234,0.0,0.0,0.0,121.24,10.118126859033554,8.417796984328938,0.0,5.752853606746789,30.158213356040736,23.12568381935456,0.0,24.395944776997908,23.95638106746432,31.142422670155355,10.286417350852549,31.539451183184436,3.3092000868642293,6.147341139523332,8.20876854246443,7.951470689770655,0.20309080005702906,8.965396494275064,2.8550852893270546,3.276072611785735,-3.9558768372519615,0.35294117647058826,27,3,8,0,0,0,1,1,2,7,2,10,9,0,0,0,2,4.336000000000003,110.50400000000003,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CCCN(CCCS(=O)(=O)O)C1=CC(=C(C=C1)N=NC2=NC=C(C=C2)Br)N -247,5.242285289115646,5.242285289115646,0.531452191987906,0.531452191987906,0.6899946498715526,198.265,184.15299999999996,198.104465068,76,0,0.08126884849328816,-0.3731181745088202,0.3731181745088202,0.08126884849328816,1.0666666666666667,1.8666666666666667,2.7333333333333334,16.578930365838545,10.002841482850274,2.2122095647133913,-2.0445929182726252,2.2238496678491724,-1.916290314063147,5.851047718323416,0.3967368582861535,3.100007587994531,1.9343076282363663,466.2273243185237,10.087575669810528,8.648370787540514,8.648370787540514,7.43265299037757,5.515794571557247,5.515794571557247,4.132289215394853,4.132289215394853,3.017955285462241,3.017955285462241,2.061690319849121,2.061690319849121,-1.3399999999999999,9262.82267292766,8.927597363514922,3.6687143796216013,1.8803719475565552,89.68055018479627,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.46456947923127,29.177543166478607,0.0,12.71084835226122,4.736862953800049,10.772448428929591,0.0,0.0,0.0,18.94560963360032,6.606881964512918,48.02802097092827,0.0,0.0,0.0,0.0,0.0,0.0,12.71084835226122,11.157684576726059,0.0,11.984273114623004,42.46456947923127,0.0,10.772448428929591,0.0,12.53,0.0,0.0,0.0,0.0,6.103966387748303,19.448525210364938,16.335899920626588,0.0,0.0,42.46456947923127,4.736862953800049,5.242285289115646,0.0,0.0,2.7290419501133787,1.447777777777778,0.0,15.128020439657346,2.8231462585034013,0.9630616181657848,0.0,0.2857142857142857,15,0,1,0,1,1,2,0,2,1,0,1,3,0,1,1,3,3.1712000000000016,62.00900000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(O1)CCC2=CC=CC3=CC=CC=C32 -248,12.169347516574838,12.169347516574838,0.028903513246947288,-0.48224316324939664,0.18461066270703008,414.4650000000001,392.2890000000002,414.16919056399996,156,0,0.26897153437262883,-0.38394810577609895,0.38394810577609895,0.26897153437262883,0.8387096774193549,1.4193548387096775,2.032258064516129,16.628249343626848,10.07763515759576,2.0963917591734473,-2.130256332111721,2.2998908942904643,-2.243103130100755,6.068552871128545,-0.3844406663878633,2.8009683950484123,1.3130344022653844,1184.7529710680326,21.631181265251037,16.875802417413208,16.875802417413208,15.131030293135238,10.173267434763696,10.173267434763696,7.2148696421815135,7.2148696421815135,5.118877792891046,5.118877792891046,3.532272348648399,3.532272348648399,-3.9999999999999996,14124947.500021737,20.28,9.212018140589569,4.609418282548477,178.81040713172064,10.633577208012662,0.0,0.0,0.0,11.594566004035068,0.0,14.908855452837393,4.9839785209472085,0.0,0.0,36.39820241076966,37.107111519698464,41.55814686937496,21.644098758733758,9.717848232889493,39.08780214288074,0.0,10.30076712495354,0.0,12.841643245852019,18.406301415831482,88.47417458200191,0.0,0.0,10.633577208012662,11.374772549367124,0.0,0.0,28.903982110941534,0.0,10.114318268765572,23.199631921620835,72.79640482153933,0.0,21.805849864162113,0.0,97.16,4.923311048817671,14.908855452837393,0.0,11.594566004035068,12.10820789760957,46.879635790610266,24.26546827384644,0.0,36.39820241076966,22.766311344935882,4.9839785209472085,0.0,0.0,27.118878343555842,19.28794704293312,3.3809928173706423,-0.2277972598589475,21.774370209295164,1.692646958053704,1.3062952219838042,0.0,0.16666666666666666,31,2,7,0,0,0,3,1,4,5,2,7,8,0,0,0,4,4.918300000000005,122.40230000000005,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCNC(=O)C4=CC=C(C=C4)[N+](=O)[O-] -249,13.479933442512808,13.479933442512808,0.18410210380448455,-0.18410210380448455,0.334404036512185,270.306,259.21799999999996,270.084478572,98,0,0.12334789810292954,-0.20698852759585132,0.20698852759585132,0.12334789810292954,0.5238095238095238,1.1904761904761905,1.9047619047619047,19.142142581412198,9.987910634847383,2.207387010889787,-2.051381847603627,2.4774415170708983,-1.8068276735369075,6.167448476213056,0.6295281180605942,2.8167383788571834,1.9841923915036574,1038.997515910278,13.974327015758659,11.228817434095113,11.228817434095113,10.309663088089318,7.069750518309037,7.069750518309037,5.598523380418322,5.598523380418322,4.423726700269474,4.423726700269474,3.5041241499354077,3.5041241499354077,-2.6699999999999986,170756.31400308016,11.040332273159459,3.702402728421502,1.3797597204152432,121.01153063842841,0.0,5.817220841045895,0.0,0.0,0.0,0.0,0.0,4.39041504767482,0.0,0.0,42.46456947923127,68.0641710984936,0.0,0.0,4.39041504767482,21.544896857859182,0.0,0.0,0.0,0.0,0.0,72.54725859412362,0.0,22.253805966787983,0.0,4.39041504767482,0.0,0.0,0.0,0.0,5.817220841045895,0.0,66.73003775307771,0.0,43.798702824647165,0.0,0.0,0.0,4.39041504767482,0.0,5.817220841045895,0.0,10.772448428929591,39.09262146417918,6.06636706846161,6.06636706846161,48.53093654769288,0.0,13.479933442512808,0.0,0.0,4.611789913496263,4.994809618291762,-0.18410210380448455,22.09756912950365,0.0,0.0,0.0,0.0,21,0,0,1,0,1,4,0,4,0,0,1,0,0,0,0,5,5.779500000000004,85.84200000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,4,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C=C5C=C(C=CC5=C4)F -250,11.977815938103635,11.977815938103635,0.12443877551020432,-0.1652707441001091,0.7224544984571292,282.295,268.183,282.089208928,106,0,0.18216008675665935,-0.2896506141007621,0.2896506141007621,0.18216008675665935,0.6666666666666666,1.0476190476190477,1.4285714285714286,16.14669127635282,9.898352588710098,2.466900357640281,-2.116205755627891,2.502054070806356,-2.161995156449769,6.215668379792755,-0.11520172917373482,3.1792866440086645,1.8211127586780007,665.8890679380877,15.309036597829,11.804201558179756,11.804201558179756,9.87991785310972,6.8530778411369155,6.8530778411369155,5.759750760925289,5.759750760925289,4.204130277810511,4.204130277810511,2.8165690335886997,2.8165690335886997,-2.36,86403.47312422347,13.615189291508925,4.584636678200693,2.26570098993431,121.44850766902563,0.0,0.0,23.132979785459757,0.0,0.0,0.0,19.178148736287287,0.0,0.0,0.0,0.0,56.40818854196557,22.29241812027707,0.0,19.178148736287287,23.132979785459757,0.0,0.0,11.835812092322787,20.268296022307258,0.0,46.59649854761259,0.0,0.0,0.0,0.0,0.0,0.0,23.132979785459757,19.178148736287287,11.835812092322787,20.268296022307258,46.59649854761259,0.0,0.0,0.0,68.28,0.0,19.178148736287287,0.0,34.96879187778254,28.713239743203076,0.0,24.304080427335524,13.847474399381248,0.0,0.0,0.0,0.0,0.0,47.32069094539152,0.0,1.788274476712429,-0.9016098723439989,0.0,6.075735491727555,3.2169089585124935,0.0,0.29411764705882354,21,0,4,3,0,3,0,0,0,4,0,4,2,1,0,1,3,1.6715,75.305,0,0,0,0,0,0,0,0,0,0,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC(=O)C(=CC1=O)C2CC2C3=CC(=O)C(=CC3=O)C -251,9.815749795288486,9.815749795288486,0.34326247165532897,0.34326247165532897,0.6988913246918395,244.33399999999995,224.17399999999995,244.14632988,96,0,0.1198508468613402,-0.5076592022229458,0.5076592022229458,0.1198508468613402,1.1111111111111112,1.9444444444444444,2.7777777777777777,16.477170949120143,10.046318241841758,2.0413321030415297,-2.107253210625502,2.2486586015700265,-1.9975623502896602,5.404285724175579,0.34985039848978494,2.34725408874344,2.2955515278673078,483.8703695763673,12.957819157813608,11.070640356658142,11.070640356658142,8.647867045540842,6.408946971186483,6.408946971186483,4.922946692290331,4.922946692290331,3.21937827043945,3.21937827043945,2.003738567410202,2.003738567410202,-1.7,12320.736711814317,12.749062781917205,5.7630403949234665,3.3940170940170944,108.60356602726822,9.843390348640755,18.105905631080727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.72514474373703,56.882145003613374,5.563451491696996,0.0,9.843390348640755,0.0,0.0,0.0,0.0,33.10993926815928,6.606881964512918,47.06080197088812,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,11.713409359353623,6.4208216229260096,0.0,32.25256913693026,41.49735047919113,0.0,0.0,0.0,29.46,0.0,5.106527394840706,0.0,0.0,12.356393797796823,30.575428193758928,11.146209060138535,6.06636706846161,12.13273413692322,25.99951461304901,4.736862953800049,5.713167280801209,0.0,0.0,9.815749795288486,3.5392587868480727,1.1647222222222227,5.445539965986395,7.302262692113883,4.852632590073066,0.0,0.375,18,1,2,0,1,1,1,0,1,2,1,2,0,0,0,0,2,3.9999000000000042,74.05380000000004,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,1,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CCC2=C(C=CC(=C2)OCC(=CCC1)C)O -252,14.2199005574452,14.2199005574452,0.010879629629629628,-4.713505645313681,0.8025799512620678,386.732,375.644,386.044518152,136,0,0.40595305026776046,-0.36412609342602287,0.40595305026776046,0.36412609342602287,1.1538461538461537,1.8461538461538463,2.5,35.49569175007811,9.994070158905455,2.388075966424751,-2.246954814393669,2.3278714081749916,-2.431164053399944,6.31592217599622,-0.13667836849737966,2.647708039168359,2.2504878696919235,898.5718802540266,19.06011345338556,12.965620376713428,13.721549322731883,12.170522414859878,7.360093932606395,7.7380584056156225,5.532252760481905,5.96868854095389,3.7091853594122277,3.9442824621999666,2.6487085155527654,2.820811539505633,-2.449999999999999,506792.50036113727,18.344344384404163,6.694962049351027,3.5614643960940042,149.88369659090466,5.106527394840706,12.361977246958471,0.0,6.22790117073487,5.907179729351506,6.176298517443475,9.694446914922299,9.382819780310488,13.171245143024459,0.0,23.733674027155736,30.33183534230805,16.149536297135317,11.399071277454265,27.46272476961181,28.907190897038284,0.0,0.0,4.992404732635669,12.404199688178345,11.444666136763054,64.43132661741248,0.0,0.0,4.899909730850478,23.24904646538284,0.0,11.600939890232516,35.67434822105383,4.794537184071822,5.817220841045895,11.126902983393991,47.45697421186694,5.022633313741326,0.0,0.0,52.900000000000006,30.67335666448832,27.46272476961181,0.0,27.54860757458958,4.899909730850478,6.06636706846161,36.39820241076966,0.0,0.0,4.992404732635669,11.600939890232516,53.0150876747878,5.939168271989866,16.40909627739985,10.143643707482994,-0.3936315822625336,-1.973766101347946,9.175242982423644,-6.826346726190477,-1.6273833931720838,0.0,0.17647058823529413,26,1,4,0,1,1,2,0,2,3,1,9,2,0,0,0,3,3.5438000000000014,87.90580000000004,0,1,1,0,0,0,0,0,0,0,1,1,0,0,1,2,0,0,0,0,0,0,0,0,0,3,0,1,0,1,0,0,0,0,2,1,1,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CC(F)(F)F)O)F -253,6.0422827258475404,6.0422827258475404,0.5660501700680273,0.5660501700680273,0.4061209158827826,250.72799999999998,239.63999999999996,250.054928032,86,0,0.04797309611644947,-0.12152713581509826,0.12152713581509826,0.04797309611644947,0.6666666666666666,1.3333333333333333,2.0555555555555554,35.49566324384458,9.992926572299327,2.205729111470231,-2.0581687682494456,2.4711917331470805,-1.8283403286325262,6.202378641034139,1.4558989165178404,2.7658865498475538,2.234501800135061,742.4121453127872,12.112519696192859,9.781223676902409,10.537152622920864,8.898178147766924,6.102865440074576,6.637387923899425,4.679594970945878,4.946856212858303,3.782307347258532,4.070241318176836,2.9853907725470967,3.2184448386437237,-1.7899999999999991,34551.45478069564,10.162176023191982,3.5996001062323493,1.1612554791007306,110.83253904504525,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,54.59730361615449,38.58970588741457,5.880003444970339,0.0,0.0,22.373388319162107,0.0,0.0,0.0,5.880003444970339,0.0,60.160755107851486,0.0,22.253805966787983,0.0,0.0,0.0,11.600939890232516,0.0,5.880003444970339,0.0,5.563451491696996,54.59730361615449,0.0,33.02625439571757,0.0,0.0,0.0,0.0,0.0,0.0,5.880003444970339,0.0,38.58970588741457,0.0,0.0,54.59730361615449,11.600939890232516,0.0,6.0422827258475404,0.0,2.646342592592593,6.5646768707483005,0.5660501700680273,19.45842541852132,0.0,0.0,0.0,0.058823529411764705,18,0,0,1,0,1,3,0,3,0,0,1,1,0,0,0,4,5.2260000000000035,77.93500000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,3,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)CCl -254,10.93325148564836,10.93325148564836,0.0022897355937583352,-4.611823164201184,0.6197040622223712,355.4120000000001,334.244,355.1089583919999,132,0,0.4459959640591922,-0.4901901664089302,0.4901901664089302,0.4459959640591922,1.0833333333333333,1.6666666666666667,2.25,32.251813712203486,10.094928691732328,2.13904414041897,-2.162901586704693,2.332399643823917,-2.3469741004973734,7.808359800925073,0.10524007396367048,2.505569812435208,2.18550953527875,790.2542591603232,17.742276208189782,13.468684359209336,14.285180940137062,11.25983881233692,7.489156016848543,8.854304388518653,5.646259500925657,6.668388053556147,3.232100266178596,3.622277007114815,2.1724019857797,2.5446464802263975,-1.8699999999999997,158156.57770053518,18.468394484154953,7.8008903787902435,5.343475426343222,140.71154661852827,19.34326438529679,18.460360185545124,5.749511833283905,0.0,0.0,10.399000581649606,4.552749873690364,0.0,8.417796984328938,0.0,38.112942673227685,12.13273413692322,23.359045663990127,0.0,26.997022639309762,21.171449010579195,0.0,5.316788604006331,0.0,25.993281616277514,13.151638370425493,36.39820241076966,0.0,11.49902366656781,14.236736990456087,0.0,11.49902366656781,0.0,43.37451984018176,10.399000581649606,0.0,13.847474399381248,36.39820241076966,0.0,10.772448428929591,0.0,105.09,16.50296696939791,13.524324379169643,0.0,18.398234626944785,23.066716668126073,0.0,12.13273413692322,24.26546827384644,13.847474399381248,9.499874036656038,9.289612827490412,40.93933507802046,0.0,0.0,14.111451913486546,0.0,0.48551630399889834,10.055956470174682,-0.6806404058536997,4.450203804374304,-4.611823164201184,0.375,24,3,7,0,0,0,2,0,2,6,3,8,8,0,0,0,2,1.7590999999999997,90.76510000000006,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)OS(=O)(=O)O)O -255,11.917453231292518,11.917453231292518,0.020141802091206973,-1.205277777777778,0.5981967863846129,242.27499999999995,224.13099999999997,242.126657056,96,0,0.327632161630356,-0.39637638016379073,0.39637638016379073,0.327632161630356,1.2352941176470589,1.7647058823529411,2.176470588235294,16.2501720727471,9.696257050509585,2.5166040062993233,-2.3734797038931266,2.3612354934783566,-2.639211048357413,6.188407784069875,-0.14825790148936074,2.258805954050975,2.955822331755626,320.3631323739034,13.05204176387779,10.077735860827365,10.077735860827365,7.984434885828627,5.763534067740755,5.763534067740755,4.32916138993776,4.32916138993776,3.4586784362509637,3.4586784362509637,2.3246832694676125,2.3246832694676125,-1.43,4729.939667782742,13.63422607578677,5.26691280943705,2.309834923453209,99.7613654378098,5.106527394840706,5.41499046939678,0.0,11.814359458703011,0.0,6.031114512338072,20.222651576156306,4.794537184071822,0.0,0.0,13.847474399381248,25.18037091493942,6.606881964512918,0.0,19.490138947056174,17.845473971041084,0.0,10.633577208012662,11.332896515558172,33.10993926815928,6.606881964512918,0.0,0.0,0.0,10.633577208012662,4.794537184071822,0.0,0.0,29.558883330394707,9.589074368143644,11.332896515558172,33.10993926815928,0.0,0.0,0.0,0.0,95.50000000000001,23.26046444043786,14.383611552215466,0.0,12.52478801067431,19.26246486877803,0.0,0.0,13.847474399381248,0.0,10.633577208012662,5.106527394840706,0.0,0.0,34.85525691295037,13.061910640799528,-1.205277777777778,-1.3137688964474674,-0.7653396373981691,1.4041026549508695,3.5464494362559837,0.0,0.7272727272727273,17,3,6,0,1,1,0,0,0,4,3,6,5,0,1,1,1,0.15739999999999982,59.889200000000024,0,1,1,0,0,0,0,0,0,0,3,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,CCC1(C(=O)NC(=O)NC1=O)C(C)CCCO -256,11.715733178691332,11.715733178691332,0.13318056080456908,-1.028132453598723,0.6920614695101031,270.244,260.16399999999993,270.0640568,100,0,0.3352628573104498,-0.4776382921880644,0.4776382921880644,0.3352628573104498,1.3,2.1,2.8,16.366085902357337,10.141088636882527,2.132750510861186,-2.07737429524206,2.2553487749158845,-2.0817381589825183,5.918420147297959,0.06967781238514004,2.43411353561472,2.3267553252743993,853.5565594731006,14.27565640300939,10.505923408339635,10.505923408339635,9.579718698118981,5.880051384269501,5.880051384269501,4.267614139406628,4.267614139406628,2.9971990625299814,2.9971990625299814,1.9865392287985106,1.9865392287985106,-2.8899999999999997,41428.612376162535,12.159611971343299,4.340502974951029,1.8698775518906152,112.57067590707216,14.840466935900384,11.210628712464722,11.343267560516685,5.428790391900541,0.0,5.969305287951849,4.794537184071822,9.77851570501903,0.0,0.0,0.0,24.26546827384644,13.1140390511388,11.250837766380558,14.318215515965875,22.756412421893913,0.0,4.9839785209472085,0.0,0.0,12.36446058668352,46.11861440997741,0.0,11.454175413722904,10.745578995906872,5.687386274683562,0.0,0.0,23.10748318641695,0.0,0.0,10.357988675768818,39.54352346343322,0.0,22.553896272981405,0.0,92.43,5.969305287951849,9.589074368143644,0.0,10.992241883597536,28.241282547664973,0.0,24.26546827384644,13.1140390511388,0.0,10.30076712495354,9.523678331894054,5.5780243764172335,0.0,26.993811655082396,11.743185878141684,1.7046562683715476,-0.6627852313765006,7.33428799760645,0.0,0.0,1.6421523890905203,0.07142857142857142,20,2,6,1,1,2,1,0,1,5,2,6,2,0,0,0,3,2.0326999999999997,73.40700000000001,0,0,0,0,1,1,0,0,1,1,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CNC1=CC2=NC3=C(C=CC(=C3)C(=O)O)OC2=CC1=O -257,8.486666666666666,8.486666666666666,0.4629629629629628,0.4629629629629628,0.5069142198057383,137.186,126.09799999999998,137.095297352,54,0,0.07571581348569187,-0.284446482486018,0.284446482486018,0.07571581348569187,1.2,1.7,2.0,15.465154147431315,10.349435100681859,2.3616446440632464,-2.1409427983078815,2.21802914387355,-2.2650131126506516,4.930116059974459,0.25277363417259785,2.771263103921347,1.8707340784201856,152.18025778347447,6.974691494688162,5.954524961622237,5.954524961622237,4.91501490017253,3.7667173223687898,3.7667173223687898,2.914793983588481,2.914793983588481,2.0804690656122755,2.0804690656122755,1.2823471886996702,1.2823471886996702,-0.5900000000000001,609.6778828626963,6.141580603517088,2.2238446727901677,1.1306211488736415,60.82948842902619,0.0,0.0,0.0,0.0,0.0,0.0,9.799819461700956,0.0,5.261891554738487,0.0,0.0,0.0,26.1790256236503,18.65581854785281,0.0,0.0,5.261891554738487,9.799819461700956,0.0,12.586597235060538,26.1790256236503,0.0,0.0,6.069221312792274,0.0,0.0,0.0,0.0,42.14462069748578,0.0,11.33111286753076,6.4208216229260096,0.0,0.0,0.0,0.0,29.809999999999995,0.0,0.0,0.0,0.0,12.586597235060538,0.0,26.1790256236503,0.0,0.0,15.869040774493229,5.261891554738487,0.0,0.0,4.686944444444444,8.486666666666666,0.0,0.0,2.2271296296296295,1.1435185185185184,4.789074074074074,0.0,0.8571428571428571,10,0,3,0,2,2,0,0,0,3,0,3,3,0,2,2,2,-0.1426200000000002,37.164,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CN1C(CC#N)N2CC2 -258,9.05168745275888,9.05168745275888,0.027860922146636602,-0.18634259259259234,0.29399722572389203,166.17999999999998,156.1,166.07422756,64,0,0.15717607374832587,-0.5042598909935802,0.5042598909935802,0.15717607374832587,1.3333333333333333,2.0,2.5,16.302880518808312,10.121652064579974,2.0037601510292276,-2.008925654454257,2.2424637311030535,-2.118583532371565,5.791451763185753,0.403062153058483,1.9567378458311726,2.8927584746076427,309.92621196610224,9.137828201504693,6.4109350489449675,6.4109350489449675,5.592224152875016,3.431029382993904,3.431029382993904,2.525081782975835,2.525081782975835,1.4343996967172779,1.4343996967172779,0.8988857794770024,0.8988857794770024,-1.71,420.6986368537021,8.38718172983479,3.126513566573834,1.8844933808586637,69.77499654895972,15.946722266843596,0.0,11.49902366656781,0.0,0.0,0.0,5.409283605791522,0.0,0.0,0.0,6.06636706846161,17.696185628620217,6.4208216229260096,5.835619785757269,10.213054789681411,5.835619785757269,5.409283605791522,0.0,5.733667477162185,6.4208216229260096,0.0,23.762552697081826,0.0,11.49902366656781,5.733667477162185,0.0,11.49902366656781,0.0,16.04867457543868,6.4208216229260096,5.409283605791522,5.563451491696996,18.19910120538483,0.0,0.0,0.0,90.33000000000001,0.0,0.0,0.0,23.75546507525109,5.563451491696996,0.0,12.13273413692322,6.06636706846161,0.0,0.0,21.356005872635116,0.0,0.0,0.0,24.984177059712774,5.858052721088436,-0.32301681783824576,4.361898148148148,0.28555555555555556,0.0,0.0,0.125,12,5,4,0,0,0,1,0,1,3,4,4,2,0,0,0,1,0.5762699999999994,45.389700000000005,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1CC(=N)N)O)O -259,13.487242654006046,13.487242654006046,0.07043397747334446,-7.513092034863702,0.386069810941119,480.2209999999999,467.11699999999985,480.071859136,180,0,0.46238827168845104,-0.6265827827287522,0.6265827827287522,0.46238827168845104,0.8333333333333334,1.2333333333333334,1.6,19.433137499446683,10.104908718771341,2.8341926167458182,-2.3565235605090833,2.531976964313034,-3.124451725756846,5.764642428468458,-0.7719673131345374,2.5034572560879123,5.765170626398478,606.6625197039507,24.560477932315067,14.706816959571139,14.706816959571139,12.955012906800924,7.337474003097729,7.337474003097729,6.015682532313309,6.015682532313309,3.28538404863493,3.28538404863493,1.624003818197426,1.624003818197426,-1.4000000000000008,443519.9978603028,28.599999999999998,8.61903114186851,5.441626190862665,158.44858144586462,15.170380480593117,0.0,0.0,0.0,0.0,42.06824477044169,0.0,9.53140013787187,57.07539561977267,0.0,0.0,14.09534396535438,12.965578028838586,6.544756405912575,71.67001348260989,5.907179729351506,0.0,4.899909730850478,0.0,42.58188666401619,27.18485677717953,5.20725302477729,0.0,0.0,5.063217724965349,57.07539561977267,0.0,0.0,74.15301127847168,9.53140013787187,5.20725302477729,6.4208216229260096,0.0,0.0,0.0,0.0,57.040000000000006,60.09704052424562,67.07718582862178,0.0,6.544756405912575,0.0,0.0,23.732116650004908,0.0,0.0,0.0,0.0,167.82190562431038,0.0,12.486685052226699,8.880004970728727,0.0,-25.240177061003784,0.0,-22.646940000444655,-1.2535525716166953,2.7854073191326565,0.9166666666666666,30,1,5,0,0,0,0,0,0,4,1,18,10,0,0,0,0,2.517800000000001,69.24969999999999,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,1,0,2,0,0,0,0,0,0,13,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CN(C)CCC[NH+](C(=O)C(C(C(OC(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-] -260,9.328981481481481,9.328981481481481,0.4267592592592595,0.4267592592592595,0.5614631335394838,160.176,152.11199999999997,160.063662876,60,0,0.08857798016182362,-0.42840559043238785,0.42840559043238785,0.08857798016182362,1.1666666666666667,1.9166666666666667,2.6666666666666665,16.466307347504106,10.190796642671543,1.9557453775289324,-2.0138024395433782,2.058365299884846,-2.0464562481088016,5.772214140831246,0.19767515444074765,2.1225522925661964,3.048407235891211,473.15738428454847,8.552041763877789,6.358528806137672,6.358528806137672,5.787693700234704,3.631164424614913,3.631164424614913,2.591131556906845,2.591131556906845,1.8234461200171062,1.8234461200171062,1.2163908215346566,1.2163908215346566,-1.77,768.3639299089631,6.9106599483478695,2.373363897516029,0.8705575862213408,68.97631036971279,10.616536630568813,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.7304076419062255,0.0,18.19910120538483,12.13273413692322,11.583067786077873,10.873931165922567,5.20725302477729,10.902924932081056,5.409283605791522,4.7304076419062255,0.0,0.0,0.0,41.88590936222744,0.0,0.0,5.3572304483063045,0.0,0.0,0.0,9.937660666683517,0.0,5.409283605791522,0.0,36.52867891392113,0.0,10.902924932081056,0.0,49.010000000000005,0.0,5.20725302477729,0.0,0.0,10.873931165922567,10.116631856371022,6.196843571613076,12.13273413692322,18.19910120538483,0.0,5.409283605791522,1.0212037037037036,0.0,0.0,18.04398148148148,0.6574074074074077,0.0,8.814444444444444,1.462962962962963,0.0,0.0,0.0,12,2,3,0,0,0,1,1,2,3,2,3,0,0,0,0,2,1.3580699999999997,44.97720000000001,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C(=N)C=CN2O -261,5.216075207860922,5.216075207860922,0.0,0.0,0.8617105895830212,257.72099999999995,241.59299999999996,257.093104432,94,0,0.19542365012090762,-0.4928675350998914,0.4928675350998914,0.19542365012090762,1.2352941176470589,2.0,2.588235294117647,35.45300078042405,10.251378342828293,2.0758252560036543,-2.106729550759379,2.2911767264797294,-2.255963382310278,5.943826992132986,0.35495299700736715,2.814112126318007,1.4449993251003297e-06,409.70305875025116,11.380468888623982,9.81822283683352,10.634719417761247,7.830029800345059,5.106166697464265,5.106166697464265,3.351866706383357,3.351866706383357,2.320445664809566,2.320445664809566,1.532330079654962,1.532330079654962,-1.6199999999999999,7682.526104848159,13.445019505851757,6.198159580338632,3.167018446786657,106.62551310259016,20.10730311561276,0.0,17.458578235311645,0.0,0.0,0.0,4.992404732635669,0.0,0.0,12.407033161179976,0.0,12.13273413692322,18.298509749057747,20.764351488467643,9.473725907600098,24.053974004607376,0.0,5.316788604006331,4.992404732635669,0.0,32.62589649838655,18.19910120538483,0.0,11.49902366656781,20.10730311561276,5.687386274683562,11.49902366656781,12.407033161179976,33.26866246312405,0.0,0.0,0.0,23.1915059380205,0.0,0.0,0.0,54.879999999999995,0.0,0.0,0.0,12.407033161179976,5.749511833283905,30.485965488536454,0.0,14.219595082555067,18.19910120538483,15.62598194064833,9.473725907600098,10.378625204711515,0.0,4.2514242409926934,6.308172319853867,0.9220370370370372,2.2154506802721095,5.654667422524565,0.0,1.699648683547493,3.2366410777273873,0.36363636363636365,17,2,5,0,1,1,1,0,1,5,2,6,3,0,0,0,2,1.4966999999999997,70.72140000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,2,0,1,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=C(C=C(C=C1)NC2=NCCN2)OC.Cl -262,5.216075207860922,5.216075207860922,0.7000897581254726,0.7000897581254726,0.8014544995054432,221.25999999999996,206.13999999999996,221.11642672,86,0,0.19542365012090762,-0.4928675350998914,0.4928675350998914,0.19542365012090762,1.25,2.0625,2.6875,16.50778745647172,10.251378342858724,2.075818874920141,-2.106729527600677,2.2911704202044305,-2.255963359724666,5.94375519495234,0.35495299703012323,2.814112126318007,2.151627156319612,404.2161904489954,11.380468888623982,9.409974546369657,9.409974546369657,7.830029800345059,5.106166697464265,5.106166697464265,3.351866706383357,3.351866706383357,2.320445664809566,2.320445664809566,1.532330079654962,1.532330079654962,-1.91,7682.526104848159,10.602586069621589,4.74058976764837,2.184445605850903,94.47241985004074,20.10730311561276,0.0,17.458578235311645,0.0,0.0,0.0,4.992404732635669,0.0,0.0,0.0,0.0,12.13273413692322,18.298509749057747,20.764351488467643,9.473725907600098,11.646940843427398,0.0,5.316788604006331,4.992404732635669,0.0,32.62589649838655,18.19910120538483,0.0,11.49902366656781,20.10730311561276,5.687386274683562,11.49902366656781,0.0,33.26866246312405,0.0,0.0,0.0,23.1915059380205,0.0,0.0,0.0,54.879999999999995,0.0,0.0,0.0,0.0,5.749511833283905,30.485965488536454,0.0,14.219595082555067,18.19910120538483,15.62598194064833,9.473725907600098,10.378625204711515,0.0,4.2514242409926934,6.308172319853867,0.9220370370370372,2.2154506802721095,5.654667422524565,0.0,1.699648683547493,3.2366410777273873,0.36363636363636365,16,2,5,0,1,1,1,0,1,5,2,5,3,0,0,0,2,1.0748999999999997,63.47340000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=C(C=C(C=C1)NC2=NCCN2)OC -263,17.172045264865204,17.172045264865204,0.04216576908541203,-1.9271268345301085,0.6693516205060792,452.9500000000002,422.7100000000001,452.1765799599999,170,0,0.19275656085199705,-0.38971195799309954,0.38971195799309954,0.19275656085199705,1.2903225806451613,2.0,2.6774193548387095,35.4957051942099,9.453980542196119,2.7922292270086686,-2.614714105107045,2.7137550003726023,-2.690302829466975,6.311108517349512,-0.24244321186064693,3.0937248503157817,1.6526047073379906,942.25414870463,22.612519696192862,18.32233028667316,19.078259232691614,14.354791587262637,11.017681081622317,11.395645554631544,10.739527689946101,11.175963470418084,8.96322904692021,9.198326149707949,7.671379692118595,7.851922322347337,-1.0500000000000003,7459632.671229317,21.777820085415392,6.2926534900852165,2.38216883279835,186.4808364880101,19.68678069728151,6.606881964512918,22.8401667286649,0.0,0.0,0.0,4.794537184071822,4.39041504767482,0.0,0.0,30.676717303590905,63.67672725774831,21.78017333706855,12.207932775496605,28.87173292902815,17.384184836597456,0.0,0.0,22.665793031116348,76.22226822533709,6.606881964512918,34.90947130951839,0.0,0.0,0.0,4.39041504767482,0.0,11.600939890232516,51.86803625835583,14.268263091671919,22.665793031116348,46.95741366754052,34.90947130951839,0.0,0.0,0.0,75.99000000000001,58.402868453629374,15.007591973753234,4.39041504767482,12.338727669087403,17.873929597965617,5.573104530069267,0.0,32.07553471988289,19.92349450621513,0.0,21.074665797832616,29.57804308318445,6.181426239664817,13.16316728416318,21.761988264755118,-4.464954534797458,-2.258266646356023,0.0,6.221276347190322,6.511764406640034,0.0,0.7083333333333334,31,2,5,4,1,5,0,0,0,5,2,7,2,2,1,3,5,3.5823000000000027,112.91060000000006,0,2,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,6,0,0,0,0,0,0,0,0,0,7,0,0,0,0,2,0,0,2,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(OC2CC3C4CC=C5C=C(C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)Cl)C -264,17.18537859819854,17.18537859819854,0.08122803287981872,-2.176293501196775,0.6402531023288488,470.94000000000017,441.7080000000001,470.16715814799994,176,0,0.19275656091313756,-0.38971192516720027,0.38971192516720027,0.19275656091313756,1.28125,1.96875,2.625,35.49570526723817,9.45205004279187,2.796957023087957,-2.6155356782764114,2.7209172648180044,-2.692819801670823,6.311203840501106,-0.24360943073881353,3.114621338517959,1.6795739965810315,990.8740056507663,23.48276318419594,18.622944490492763,19.378873436511217,14.765475189785597,11.113293283661529,11.491257756670755,10.867057197389073,11.303492977861056,9.011572772267817,9.246669875055556,7.732685447759327,7.904788471712196,-1.1200000000000003,10966924.341268972,22.6613367982493,6.508401865445098,2.3917427571783834,190.64637189093634,19.68678069728151,12.433755843931085,22.8401667286649,0.0,0.0,0.0,4.794537184071822,8.78083009534964,0.0,0.0,24.600697196757018,57.2559056348223,22.78600449059778,17.622923244893386,33.26214797670297,17.384184836597456,0.0,0.0,22.665793031116348,76.22226822533709,6.606881964512918,34.66032508210267,0.0,0.0,0.0,8.78083009534964,0.0,11.600939890232516,51.86803625835583,14.268263091671919,22.665793031116348,46.95741366754052,34.66032508210267,0.0,0.0,0.0,75.99000000000001,70.14764837920893,15.007591973753234,8.78083009534964,24.835569398847294,5.032286352113597,0.0,12.152040213667762,33.770968905596376,0.0,0.0,21.074665797832616,44.910327033801735,6.086734881640126,13.156029938484169,21.482046423821213,-6.021992044245681,-3.520227113413216,0.0,2.275592098953991,5.992599892068775,0.0,0.7083333333333334,32,2,5,4,1,5,0,0,0,5,2,8,2,2,1,3,5,3.879500000000003,112.96160000000006,0,2,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,6,0,0,0,0,0,0,0,0,0,7,0,0,0,0,2,0,0,3,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(OC2CC3C4CC(=C5C=C(C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)Cl)F)C -265,10.525458238851096,10.525458238851096,0.0,-0.08831018518518507,0.801742922287303,285.8589999999999,257.635,285.185942196,110,0,0.12254286704097174,-0.5073406751682081,0.5073406751682081,0.12254286704097174,0.9473684210526315,1.263157894736842,1.4736842105263157,35.453000851017535,9.776311478812145,2.2635703989017912,-2.2844737399167583,2.3998602616960154,-2.1892395144021224,5.853035660622691,0.4220447971670218,2.1304571201541096,3.239998485600735e-06,404.03775961477083,14.300964908321225,13.164862962722326,13.981359543650052,7.942394238613955,6.577666073247003,6.577666073247003,7.2533073361292315,7.2533073361292315,3.274057705821771,3.274057705821771,2.063118566449656,2.063118566449656,-0.73,4064.912185254041,18.27,5.7202607568210375,4.118268416176551,123.36804196522118,10.84019487200289,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,53.675157335066956,34.444072613575166,6.041840829147961,0.0,5.106527394840706,12.407033161179976,0.0,0.0,5.733667477162185,65.33798216577588,0.0,28.823088612014207,0.0,5.749511833283905,5.733667477162185,0.0,5.749511833283905,12.407033161179976,5.106527394840706,10.82998093879356,0.0,71.1983557020733,12.13273413692322,0.0,0.0,0.0,46.25,0.0,5.106527394840706,0.0,29.278854929121493,5.749511833283905,16.690354475090988,0.0,0.0,19.056471336613843,41.54242319814374,5.733667477162185,0.0,0.0,0.0,10.525458238851096,8.864220521541952,0.41611111111111154,4.053333333333333,0.0,14.64087679516251,0.0,0.625,19,3,2,0,0,0,1,0,1,2,2,3,1,0,0,0,1,4.428700000000004,85.35720000000003,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)N.Cl -266,10.525458238851096,10.525458238851096,0.020555555555555882,-0.08831018518518507,0.7897045302429809,249.39799999999994,222.18199999999996,249.209264484,102,0,0.12254286704097174,-0.5073406751682081,0.5073406751682081,0.12254286704097174,0.9444444444444444,1.2777777777777777,1.5,16.25629513191264,9.776311488610986,2.2635642959358178,-2.284473561333417,2.3998518681119076,-2.1892393600190037,5.499297708515139,0.4220449696349044,2.1304571201541096,3.5912500416651136,398.38578688530436,14.300964908321225,12.756614672258463,12.756614672258463,7.942394238613955,6.577666073247003,6.577666073247003,7.2533073361292315,7.2533073361292315,3.274057705821771,3.274057705821771,2.063118566449656,2.063118566449656,-1.02,4064.912185254041,15.03889281507656,4.580416615360405,3.0504459154597336,111.21494871267176,10.84019487200289,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.675157335066956,34.444072613575166,6.041840829147961,0.0,5.106527394840706,0.0,0.0,0.0,5.733667477162185,65.33798216577588,0.0,28.823088612014207,0.0,5.749511833283905,5.733667477162185,0.0,5.749511833283905,0.0,5.106527394840706,10.82998093879356,0.0,71.1983557020733,12.13273413692322,0.0,0.0,0.0,46.25,0.0,5.106527394840706,0.0,16.87182176794152,5.749511833283905,16.690354475090988,0.0,0.0,19.056471336613843,41.54242319814374,5.733667477162185,0.0,0.0,0.0,10.525458238851096,8.864220521541952,0.41611111111111154,4.053333333333333,0.0,14.64087679516251,0.0,0.625,18,3,2,0,0,0,1,0,1,2,2,2,1,0,0,0,1,4.006900000000003,78.10920000000004,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)N -267,11.048149233088807,11.048149233088807,0.33680673658352234,-0.9669493260267064,0.5669801901144488,289.334,274.21399999999994,289.11027872000005,108,0,0.32031589965101104,-0.48007769801609756,0.48007769801609756,0.32031589965101104,0.9090909090909091,1.5,2.1818181818181817,16.36756022397778,9.901207964740687,2.1566432777472757,-2.1458282157003747,2.355568073880983,-2.3178805434899803,6.230504482778543,-0.13799009972613466,2.53439811363328,2.0584873112160986,990.4801031210213,15.267220234572111,11.913421628236256,11.913421628236256,10.647867045540844,7.287608835392364,7.287608835392364,5.729577254783348,5.729577254783348,4.375990810317703,4.375990810317703,3.297947421547057,3.297947421547057,-2.6499999999999995,161076.20651007674,13.043617404621415,4.681462447745509,1.8295152896950746,126.8458944872805,10.84019487200289,6.041840829147961,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,54.59730361615449,44.30161840141177,0.0,0.0,9.901064578912528,38.28665057474062,0.0,0.0,5.733667477162185,12.462662452073971,0.0,60.160755107851486,0.0,0.0,5.733667477162185,0.0,0.0,0.0,17.117673511940517,11.21535880699783,0.0,5.563451491696996,54.59730361615449,0.0,32.31734528678877,0.0,63.31999999999999,12.011146117099809,4.794537184071822,0.0,0.0,6.4208216229260096,10.949675706161791,26.93112107232398,0.0,6.06636706846161,48.53093654769288,10.84019487200289,0.0,0.0,11.048149233088807,16.176551699396217,6.707307256235827,-0.9669493260267064,17.864801067389,0.33680673658352234,0.0,0.0,0.10526315789473684,22,3,3,0,0,0,4,0,4,2,2,3,3,0,0,0,4,3.538400000000002,89.46120000000005,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CC(C(=O)O)N -268,12.728676299979291,12.728676299979291,0.26523439468379917,-1.5880107219903936,0.102916848359585,566.7360000000002,516.3360000000004,566.35671656,228,0,0.2527430735820349,-0.393566515099624,0.393566515099624,0.2527430735820349,1.025,1.675,2.275,16.704737252099164,9.991823218004752,2.4394819426157044,-2.397095599956995,2.2215167450813094,-2.595400798833854,5.935854811393531,-0.3020930919505916,2.970429483265863,1.8161560440002815,825.186560382431,29.166715171183768,23.813074880468136,23.813074880468136,19.38344781295986,14.863204221875678,14.863204221875678,10.595219066974677,10.595219066974677,7.248571777859765,7.248571777859765,4.674222900338749,4.674222900338749,-1.92,515326170.8396074,34.28208919791856,20.03842922985874,12.30058737484508,237.98881327829076,40.32315148580996,24.41586555099321,6.290026729335213,0.0,5.907179729351506,0.0,9.77851570501903,0.0,0.0,0.0,83.2839936426185,24.974377382775238,12.393687143226153,30.923022637619095,39.800900065875446,5.907179729351506,0.0,10.30076712495354,0.0,126.82529617202744,13.213763929025836,42.24191298551413,0.0,0.0,5.316788604006331,0.0,0.0,0.0,92.48925865075277,9.473725907600098,0.0,94.33158535057159,36.67846149381714,0.0,0.0,0.0,161.6,55.3657611910891,30.327174158275348,0.0,6.606881964512918,5.563451491696996,19.26246486877803,63.98423817794718,24.405597815370175,6.076020106833881,17.224504324644162,9.473725907600098,10.984339751142631,0.0,16.668687031705158,53.20480755741323,0.3032214386359946,-0.46452203386287816,2.3044814807240814,12.78322716357055,1.3824242773379025,0.0,0.7333333333333333,40,6,10,0,1,1,0,1,1,9,6,10,20,0,1,1,2,2.6147000000000014,151.43519999999998,0,5,5,0,0,1,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,10,0,CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C2=CN=CC=C2)O -269,9.795837623980002,9.795837623980002,0.4285943792514135,0.4285943792514135,0.7408419219267814,328.5,296.244,328.25146364399995,132,0,0.11537061826422021,-0.5079560321952997,0.5079560321952997,0.11537061826422021,1.25,2.125,2.9583333333333335,16.254693596532487,9.548556213662334,2.5393336339427344,-2.507596082984299,2.6043697691667185,-2.4850344316579656,5.397403095460329,0.041270080131246,2.9121209883840558,1.543210768629447,601.5015828949776,16.733840039752504,14.929976779695897,14.929976779695897,11.631176948131039,9.88490949860762,9.88490949860762,8.569415104715125,8.569415104715125,7.4817908582061525,7.4817908582061525,6.28249508189832,6.28249508189832,-1.06,467200.3065294192,16.410685271568514,6.344509960802565,2.5679824990941236,145.5720280076752,16.156983476009223,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.990104268152233,104.4636099005054,6.041840829147961,0.0,5.106527394840706,0.0,0.0,5.316788604006331,22.984470038881753,63.82923543548206,13.08951281182515,29.32600418877882,0.0,5.749511833283905,11.050456081168516,0.0,5.749511833283905,0.0,24.237881035813814,6.4208216229260096,17.250802561719567,62.49347596680208,18.19910120538483,0.0,0.0,0.0,58.28,0.0,5.106527394840706,0.0,0.0,17.206343131828646,43.684874196161346,43.23101109802404,0.0,12.13273413692322,18.306892872158564,5.733667477162185,0.0,0.0,0.0,13.627135612106995,9.057533902502529,2.8368330203868792,6.776368702469927,8.88148280727892,4.403979288588082,0.0,0.7142857142857143,24,4,3,3,0,3,1,0,1,3,3,3,4,2,0,2,4,3.555300000000002,98.18590000000006,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CC12CCC3C(C1CCC2NCCCN)CCC4=C3C=CC(=C4)O -270,13.318728419844701,13.318728419844701,0.004755845806912795,-0.6619431404218485,0.1368518390808649,483.50000000000034,460.31600000000026,483.1550628760899,180,0,0.3447711562826046,-0.4229025921289641,0.4229025921289641,0.3447711562826046,0.8333333333333334,1.3888888888888888,1.9722222222222223,16.723737310142678,10.018838141986482,2.3228714927349747,-2.122841902147856,2.2620489827328423,-2.3163619426469966,6.129586618016498,-0.6172521294245604,3.204029023865058,1.295565869879935,1453.9035271434434,25.233475560822992,19.600547288804794,19.600547288804794,17.418723993369937,11.593365294756712,11.593365294756712,8.546935445285728,8.546935445285728,6.22418004998684,6.22418004998684,4.383768797332811,4.383768797332811,-4.59,187117345.57229468,23.165886444515184,9.575867975997305,4.404808618644984,206.14714476148367,9.574451537536682,12.797183815961095,0.0,11.033401435232523,11.814359458703011,11.938610575903699,9.589074368143644,9.589074368143644,4.567099647791355,5.063217724965349,36.39820241076966,36.249741388469445,24.97437738277524,22.756721543552597,33.319699921615324,45.55881989876882,0.0,5.063217724965349,7.04767198267719,25.683286491704038,0.0,83.92330780493333,0.0,5.749511833283905,9.303962601591405,0.0,5.749511833283905,0.0,28.816187759572056,32.689693741555296,0.0,35.18390503624384,72.79640482153933,0.0,21.805849864162113,0.0,93.86000000000001,23.752970034606708,19.178148736287287,0.0,19.26246486877803,22.79700267287226,27.369301355859108,0.0,24.26546827384644,55.57860853037007,4.567099647791355,9.574451537536682,7.780292864691687,0.0,53.374244993996356,2.143147972024235,3.149090115201087,-1.7594015319814755,22.232547027770202,0.44599684446813703,0.0,1.9674150471631082,0.17857142857142858,36,0,8,0,1,1,3,1,4,6,0,8,6,0,1,1,5,3.576500000000002,129.53050000000002,0,0,0,0,0,1,0,0,0,0,4,4,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,2,0,0,2,0,0,0,3,0,2,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=C(C=C4)CCC(=O)ON5C(=O)CCC5=O -271,11.005293209876543,11.005293209876543,0.06898998488284191,-1.2035903250188966,0.546502683188386,229.063,218.983,228.00684754,76,0,0.3269556079297591,-0.47968485940279704,0.47968485940279704,0.3269556079297591,1.3846153846153846,1.9230769230769231,2.230769230769231,35.49675297101632,10.256165654956835,2.210078331823232,-2.132841754953174,1.91097823341107,-2.4942776335886525,6.20400001554962,-0.14076505165654357,2.1120630733316434,4.0865856882122875,200.31838558605173,10.430721420318147,6.665903492388111,8.17776138442502,6.023274467653717,3.4322328900841894,4.501277857733887,2.3145116353769706,2.9317250352253383,1.2718976950906342,1.9129819062518596,0.5151464440638691,0.864444507629939,-0.52,547.0243359928957,12.480000000000002,6.013500198406644,4.305431163992549,85.17752488648023,16.156983476009223,6.041840829147961,0.0,5.907179729351506,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,23.20187978046503,0.0,0.0,5.880003444970339,11.9218442741183,14.69560176298435,35.07836479776839,0.0,5.316788604006331,5.733667477162185,12.083681658295921,11.760006889940678,0.0,0.0,0.0,11.050456081168516,0.0,0.0,23.20187978046503,40.826700960380656,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,92.42,23.960166675599275,9.589074368143644,0.0,11.760006889940678,0.0,0.0,0.0,0.0,0.0,5.316788604006331,34.042074652467925,0.0,10.571963183421515,21.409271856890904,10.640592876039303,5.2396267951625095,-2.1069794028722595,-2.0322530864197534,0.0,0.0,0.0,0.6666666666666666,13,4,5,0,0,0,0,0,0,3,3,7,5,0,0,0,0,-0.6392999999999995,48.9819,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,0,1,1,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(C(=O)NC(CCl)C(=O)O)N)Cl -272,12.105142695495182,12.105142695495182,0.052385088881173214,-3.9748492703582254,0.07218577329469779,507.69300000000027,453.2610000000002,507.3688750779999,204,0,0.30256972392666975,-0.7783430150953616,0.7783430150953616,0.30256972392666975,0.8235294117647058,1.2941176470588236,1.7352941176470589,31.191123853465864,10.045073374926453,2.194019080502402,-2.2990919760146094,2.36552731378225,-2.37910701808014,7.508655867983178,-0.8675050903120024,2.7474597748023286,3.755275459245433,537.8741059798872,25.7110497244833,22.856296045517126,23.75072323651704,16.05546065320107,13.555398192796805,15.283298839840814,10.546759180727504,12.473981930716063,5.780408618075193,7.070595070593295,3.6480294930135857,5.01547060867843,-0.4600000000000001,9826847.618914813,33.54,20.70463585149298,24.657843279981517,209.59194100165178,27.938963814690343,13.699728714536189,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,90.39441829772878,6.4208216229260096,13.530619164203543,47.0634463104379,32.73350099876217,13.565067614739736,0.0,0.0,0.0,109.84294350809371,53.67032827495081,0.0,0.0,0.0,4.893411602752475,0.0,0.0,7.595762326787885,70.22663080834559,23.357058538315066,0.0,103.73897712034541,0.0,0.0,0.0,0.0,84.89000000000001,19.66903400248804,14.252997071755626,0.0,19.375673956493756,17.634669228120117,12.841643245852019,83.97359667480276,0.0,21.143015948031568,6.923737199690624,13.997473069311916,28.531962939184666,0.0,23.42981568113476,0.0,0.0,-0.47149764675859607,0.0,17.48200878527187,4.537906626065569,1.7953591706572931,0.9615384615384616,34,0,7,0,0,0,0,0,0,6,0,8,24,0,0,0,0,5.692200000000005,138.0099,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,14,0,CCCCCCCCCCCCCCCCOCC(COP(=O)(CC[N+](C)(C)C)[O-])OC(=O)C -273,10.88324074074074,10.88324074074074,0.1857870370370378,-1.0216175359032496,0.6309670436084569,177.225,166.13699999999997,177.045964212,64,0,0.3224700010737,-0.4799304434980549,0.4799304434980549,0.3224700010737,1.6363636363636365,2.1818181818181817,2.5454545454545454,32.166491031438134,10.4176448955821,2.1031932684541568,-2.060234521125678,2.029687467603143,-2.341695540203545,7.994232066918583,-0.1373443758012719,1.980912916426671,3.6043318631730097,159.90638535044312,8.85337115112852,6.456415517267721,7.272912098195446,5.074586062669973,3.0989378240442074,4.386838925762965,1.9894734895113602,3.1679847914889394,1.1366251046856861,2.057808060934929,0.41349511752277107,0.7109046259187999,-0.7100000000000001,206.01494330837377,10.289999999999997,5.008836911726517,4.6627273499987245,69.35421176106941,10.423315998847038,6.544756405912575,0.0,5.907179729351506,0.0,5.969305287951849,9.589074368143644,0.0,11.761884949391115,0.0,0.0,13.179506383202028,0.0,5.249938029982174,14.69560176298435,23.63836996669447,0.0,5.316788604006331,0.0,12.1736752296728,12.80052558942398,0.0,0.0,0.0,5.316788604006331,0.0,0.0,11.761884949391115,35.033476031550215,9.589074368143644,0.0,6.923737199690624,0.0,0.0,0.0,0.0,66.4,5.969305287951849,9.589074368143644,0.0,17.701874165246256,0.0,0.0,11.761884949391115,13.179506383202028,0.0,5.316788604006331,5.106527394840706,0.0,1.3795701058201058,20.876395030234313,10.28300925925926,0.0,-1.257821239606953,0.0,1.7966406840513984,1.4222061602418743,0.0,0.6666666666666666,11,2,4,0,0,0,0,0,0,3,2,5,4,0,0,0,0,-0.061299999999999966,43.62250000000002,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(C(=O)NCC(=O)O)SC -274,10.566010015117158,10.566010015117158,0.04638888888888859,-1.1243981481481475,0.664351590540806,203.219,194.14699999999996,203.025228768,72,0,0.3501684560427463,-0.4796559797073174,0.4796559797073174,0.3501684560427463,1.4615384615384615,2.1538461538461537,2.6923076923076925,32.16649110977327,10.214449246061735,2.2205985674071087,-2.021777712934251,2.1336222612704505,-2.2219028609345552,7.995859546547855,-0.1379512858771742,2.2755416731245823,2.8026243396712633,263.2181569982582,9.844934982691242,6.7650562706407324,7.581552851568459,6.1090609052806215,3.715094658302537,4.869795196681788,2.576242422747625,3.681414138270164,1.6180092715272199,2.6199478239204668,0.9493886770435744,1.8750133488635072,-1.04,823.7460856710989,10.04361204013378,4.268383741308158,2.727808691425142,78.85301677638489,10.213054789681411,11.753525831918662,0.0,0.0,0.0,11.938610575903699,4.992404732635669,9.589074368143644,11.761884949391115,0.0,0.0,12.1736752296728,5.752853606746789,0.0,19.802129157825057,29.412180528065512,0.0,0.0,4.992404732635669,12.462662452073971,11.505707213493578,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,45.41089841099735,9.589074368143644,0.0,6.4208216229260096,4.992404732635669,0.0,0.0,0.0,86.96,17.98045140505166,9.589074368143644,0.0,5.711685002770702,17.92652883641959,0.0,11.761884949391115,0.0,0.0,4.992404732635669,10.213054789681411,0.0,1.3983796296296294,24.775538548752834,17.27927626606198,-0.04638888888888859,-1.2518518518518502,-0.8878703703703705,0.3995833333333332,0.0,0.0,0.5714285714285714,13,2,5,0,1,1,0,0,0,4,2,6,2,0,0,0,1,0.10209999999999975,48.436600000000006,2,0,0,0,0,0,0,0,2,2,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1CSCC(=NC1C(=O)O)C(=O)O -275,12.897909580498865,12.897909580498865,0.022396069538926477,-0.544565381708239,0.5912329482429561,302.37000000000006,280.194,302.151809184,118,0,0.22841167159894277,-0.48949872950873313,0.48949872950873313,0.22841167159894277,1.2272727272727273,1.7727272727272727,2.227272727272727,16.511984775351088,9.621330841925806,2.4813264298827167,-2.4034954994657003,2.494477439122647,-2.3902828376864225,6.2438000330897925,-0.12215538044537926,2.4918902974977497,2.7589033715898625,635.4725968545106,16.654336059449747,13.616120824980895,13.616120824980895,10.317914874157763,7.272621927754165,7.272621927754165,6.072624747008496,6.072624747008496,4.685270915181718,4.685270915181718,3.358622815000949,3.358622815000949,-2.1,63216.76495722041,16.27361782010485,5.594690551639397,2.1380050267437816,130.72332719587772,9.473725907600098,0.0,0.0,23.08481963604223,0.0,0.0,9.589074368143644,0.0,0.0,6.578935683598497,25.151797520192268,19.765380445542643,22.479105575696707,14.219595082555067,19.06280027574374,11.566489892729878,0.0,0.0,11.332896515558172,26.689117645233267,14.219595082555067,47.47153480755102,0.0,0.0,0.0,0.0,0.0,0.0,25.786084975284947,19.06280027574374,11.332896515558172,26.689117645233267,47.47153480755102,0.0,0.0,0.0,52.60000000000001,5.41499046939678,9.589074368143644,0.0,29.00272568220362,11.146209060138535,18.414747775921285,14.219595082555067,6.076020106833881,13.847474399381248,13.157871367196995,9.473725907600098,10.304058720710508,0.0,25.77375519652305,0.0,1.292732898715042,-0.7568901171579736,0.0,3.24348970143613,11.651005842151676,2.741847757621567,0.4444444444444444,22,0,4,2,0,2,0,0,0,4,0,4,4,0,0,0,2,3.1176000000000013,83.92600000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C -276,12.352469179833447,12.352469179833447,0.19970497921390828,-0.19970497921390828,0.6350135070155352,338.49700000000007,320.3530000000001,338.07990719599997,116,0,0.14638941107043907,-0.2983669328768405,0.2983669328768405,0.14638941107043907,1.0434782608695652,1.8695652173913044,2.782608695652174,32.16952272035155,9.693903683336952,2.4595538205508216,-2.389258073247692,2.580728890258552,-2.309620320791544,8.10800286682323,-0.12403429656676615,2.8937745035651217,1.6735293975322953,842.9525763018546,15.604083527755582,13.147030123272458,14.78002328512791,11.182488543147295,8.231763352100092,10.202960471407069,6.927058937509142,8.898256056816118,5.741020776134748,8.210495869770432,4.346950347174233,7.119954406905078,-1.19,410968.0674473115,14.178288753942207,4.903518766420801,1.8663456743170335,144.85620116115402,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,23.52376989878223,30.34148838068032,47.61159701914443,27.73680186419968,5.41499046939678,4.794537184071822,34.212151359037215,0.0,0.0,5.41499046939678,31.939055675215442,5.752853606746789,63.09284146817216,0.0,0.0,0.0,0.0,0.0,23.52376989878223,11.536098553111728,10.54739079081861,5.41499046939678,37.31310505186264,51.96593848477817,0.0,4.905136513890047,0.0,17.07,0.0,4.794537184071822,0.0,5.41499046939678,12.204066569290948,24.3473504593456,37.656489601381885,0.0,23.52376989878223,37.265225580370945,0.0,0.0,3.9713258219954644,15.325965022615005,0.0,7.055376892269254,2.518315216646295,8.824460350147353,4.892031369838008,2.16252532648862,0.0,0.35,23,0,1,2,2,4,1,0,1,3,0,3,0,0,0,0,5,5.344700000000004,99.18900000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,1,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,CC12CCC3=C(C1=CCC2=O)CSC4=C3SCC5=CC=CC=C54 -277,11.823977455575129,11.823977455575129,0.21968348450491293,-0.3546192103384562,0.6593229030148011,261.32500000000005,242.17299999999997,261.147726848,102,0,0.22903500429859372,-0.5040521142639058,0.5040521142639058,0.22903500429859372,1.5263157894736843,2.3157894736842106,3.0526315789473686,16.264498331660008,10.05211437206081,2.1571547863033596,-2.183786803303372,2.282415926335512,-2.188735919020516,5.773995005473469,0.4703919364373803,2.420677004759216,2.3369598566828325,579.5255487237733,13.828062645816686,10.94088384466122,10.94088384466122,9.130228955335799,6.431620132739995,6.431620132739995,4.70746218049647,4.70746218049647,3.1269465939558923,3.1269465939558923,2.136834251475362,2.136834251475362,-2.0100000000000002,20977.586923243365,13.422332087402022,5.75332910114826,2.8755389964956715,111.35738949148667,21.140961996956428,0.0,5.749511833283905,5.428790391900541,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,38.44287098837844,18.305051469222647,16.944765761229018,5.106527394840706,5.687386274683562,0.0,4.9839785209472085,5.733667477162185,25.807221274690605,11.861545009918906,34.61927235297027,0.0,17.00689131982936,16.479246473069058,5.687386274683562,5.749511833283905,0.0,22.677103150848453,0.0,0.0,19.765380445542643,29.19048196106973,0.0,11.257379486545457,0.0,91.14,0.0,9.901064578912528,0.0,17.220143054332407,17.802135892458033,18.52902952053558,6.06636706846161,18.3295777085363,6.923737199690624,10.30076712495354,5.733667477162185,0.0,0.0,14.874593952173768,13.002729355631141,7.063663132302203,-0.2355325386327367,5.130925880376638,3.6256949955908286,2.7045918892248255,0.0,0.35714285714285715,19,5,5,1,1,2,0,0,0,4,4,5,5,0,0,0,2,1.7245999999999997,76.72260000000001,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,2,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC(CCCN)NC1=C2C(=CC=CN2)C(=O)C(=C1)O -278,12.493473662230425,12.493473662230425,0.018807371714117505,-1.09678798654448,0.7868689684150587,314.34100000000007,296.197,314.12665705599994,120,0,0.32246947342165405,-0.4799304464581853,0.4799304464581853,0.32246947342165405,1.0869565217391304,1.7391304347826086,2.347826086956522,16.366726728631367,10.069328680814097,2.1590402409105653,-2.0754991358152655,2.1410111404517607,-2.3058007284778888,6.077160821967496,-0.13739426669004234,2.861693259906966,2.121665223290426,744.4539020805012,16.98276318419594,12.997487239902357,12.997487239902357,10.87991785310972,7.126670794387664,7.126670794387664,5.311322725207831,5.311322725207831,3.550617392942819,3.550617392942819,2.212982771592392,2.212982771592392,-2.8900000000000006,137384.17002161362,16.47999129999836,6.9131515352596775,4.062363649592517,133.29088626988224,14.990415646638391,6.544756405912575,0.0,11.690424675716445,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,29.828919765543436,19.056471336613843,18.305051469222647,12.114749617774471,19.490138947056174,17.659729963668294,0.0,9.883888251797686,7.04767198267719,13.344558822616634,6.544756405912575,58.91296138386057,0.0,0.0,5.316788604006331,0.0,0.0,0.0,33.878113412212926,23.057567973746842,6.923737199690624,27.309296157162738,36.39820241076966,0.0,0.0,0.0,88.4,18.421241423215932,14.383611552215466,0.0,12.204066569290948,16.95130748139392,5.563451491696996,0.0,35.88023990431498,19.056471336613843,5.316788604006331,5.106527394840706,1.6552952569916854,0.0,34.609241727702816,10.838353910016899,2.7788319832958184,-1.6175018599292577,10.643303378771384,0.018807371714117505,1.530778964618701,1.709555933484505,0.23529411764705882,23,2,6,0,0,0,1,1,2,4,2,6,6,0,0,0,2,1.30782,84.37400000000004,1,0,0,0,0,1,0,0,1,1,3,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)NCC(=O)O -279,13.15654068189106,13.15654068189106,0.04005632191148045,-0.4638952291328733,0.5964354438094874,396.44300000000015,372.25100000000015,396.1685218679999,152,0,0.22527998273718905,-0.5070119814969407,0.5070119814969407,0.22527998273718905,1.0689655172413792,1.6551724137931034,2.206896551724138,16.467054237905877,9.821112712257731,2.3574934045500444,-2.232889966377222,2.4216690551636177,-2.284420533194398,6.314886151688684,-0.11606629524967822,2.7306856645771314,2.0331193347693812,979.4081838571226,21.12902755413791,16.74259882354969,16.74259882354969,13.921452615420643,9.569502458537702,9.569502458537702,6.751844024376619,6.751844024376619,5.1746468263446985,5.1746468263446985,3.5366529968036042,3.5366529968036042,-3.19,2998216.400507082,20.5418500830299,8.445247185440671,3.7322865180093268,168.83412845164347,20.06008868349756,11.49902366656781,11.566489892729878,5.907179729351506,0.0,0.0,14.383611552215466,0.0,0.0,0.0,38.112942673227685,13.08951281182515,30.158848080694185,23.924086799355088,24.227001900856223,23.161055896764946,0.0,4.899909730850478,0.0,20.268296022307258,32.06085536302159,52.58564130909603,0.0,11.49902366656781,10.05365155780638,5.687386274683562,11.49902366656781,0.0,54.22417350678782,4.794537184071822,0.0,52.11117635723888,30.33183534230805,0.0,0.0,0.0,95.94000000000001,11.566489892729878,19.490138947056174,0.0,51.76821726031687,6.544756405912575,13.08951281182515,13.176164609739143,24.26546827384644,13.847474399381248,10.216698334856808,4.736862953800049,5.2839620338876285,0.0,40.76338624924258,13.135554579499384,0.41069630025257853,-1.4412528648333107,7.672939756808457,0.2214364449483499,6.2491167386675,1.3708274281934996,0.3181818181818182,29,2,7,1,0,1,2,0,2,6,2,7,7,0,0,0,3,2.8466000000000014,109.00050000000006,0,0,0,0,0,0,0,1,0,0,3,3,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,2,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(CC)CCC(=O)NC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3C2=O)O)OC -280,12.439077853363568,12.439077853363568,0.11675925925925967,-0.5460185185185185,0.7504647707478506,225.291,210.17099999999996,225.1153641,86,0,0.1723696045456236,-0.29319942831022255,0.29319942831022255,0.1723696045456236,1.0588235294117647,1.7647058823529411,2.3529411764705883,16.139547369042763,9.786051630691096,2.299754291774794,-2.2276263997555814,2.2624913600681835,-2.2870383409787682,6.029727088976276,0.0908256796823885,2.396581886028139,2.3719369599397124,502.95973345849484,12.303118619434356,10.051614308670455,10.051614308670455,8.121027033568035,5.625222463105505,5.625222463105505,4.561849948547944,4.561849948547944,2.9868577210355105,2.9868577210355105,1.8139323443241828,1.8139323443241828,-1.9599999999999995,8781.076030407103,11.523205950211755,4.497356770833335,2.2553825968393677,101.32943586413772,0.0,0.0,5.783244946364939,0.0,0.0,0.0,9.77851570501903,0.0,0.0,0.0,36.39820241076966,25.477292959539852,17.957138634923147,5.41499046939678,4.794537184071822,5.783244946364939,0.0,4.9839785209472085,0.0,19.26246486877803,0.0,65.98515960585141,0.0,0.0,0.0,0.0,0.0,0.0,10.767223467312148,5.41499046939678,0.0,29.76891456684706,54.85825662245742,0.0,0.0,0.0,29.96,5.41499046939678,4.794537184071822,0.0,5.783244946364939,0.0,11.126902983393991,0.0,12.393687143226153,56.31204387861251,4.9839785209472085,0.0,0.0,0.0,16.513883377425046,0.0,1.1300982615268333,0.11675925925925967,13.163756456286219,3.4656878306878305,3.859814814814815,0.0,0.2,17,0,2,0,0,0,1,1,2,2,0,2,3,0,0,0,2,3.2421000000000015,68.03550000000004,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C1=CN=CC=C1)C(=O)C2=CC=CC=C2 -281,12.347538895187705,12.347538895187705,0.060620503744948984,-3.9048996913580254,0.1782953543534254,503.47000000000025,477.26200000000034,503.11273704199994,182,0,0.35624689100344736,-0.5079666252286738,0.5079666252286738,0.35624689100344736,1.2727272727272727,1.8181818181818181,2.242424242424242,32.16690870519724,9.9543604771848,2.638195809848268,-2.4338482095875387,2.523384559125203,-2.706287568533454,8.013166989418366,-0.16071036061311514,3.3999081381392644,3.233124592926706e-07,998.7275544133323,24.87795069858134,17.983624276868813,19.694548048796452,15.146590158285049,9.93236289224517,12.493561854664502,8.474464016727831,11.932492860378908,5.517906754537929,8.294022889620953,3.748794650408759,6.271676211938171,-2.15,11499414.098200565,25.47258918704781,8.895000711569223,5.180741358795102,193.17467183055385,40.6871067610054,29.248907133696527,5.845054792290216,11.814359458703011,0.0,13.565067614739736,14.154122653074971,4.794537184071822,0.0,11.761884949391115,12.13273413692322,38.46739722769209,4.747022453217559,6.103966387748303,43.6854007861332,37.14131202283386,0.0,10.216698334856808,5.733667477162185,60.96665053274056,0.0,29.828919765543436,0.0,5.749511833283905,11.050456081168516,0.0,5.749511833283905,19.357647276179,76.83705057721245,23.68552279094684,0.0,32.37650391991683,24.26546827384644,0.0,0.0,0.0,203.01999999999998,59.47089961936313,29.1617146268282,0.0,11.853478221032208,5.563451491696996,0.0,40.92726295408803,20.771211599071872,0.0,10.05365155780638,15.520490682667134,14.043407774534668,1.3530174446832093,54.09796363688194,20.864004624308485,6.4092400741160676,-2.7550987473756363,3.205759785982548,-0.25385802469135843,5.162685345140321,-3.9048996913580254,0.5263157894736842,33,7,12,0,3,3,1,0,1,8,6,14,5,0,3,3,4,-0.06739999999999952,117.07280000000003,1,0,0,0,0,0,0,1,1,1,3,2,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC1C(O1)P(=O)(O)O.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C -282,11.409765423642693,11.409765423642693,0.10335196776394451,-4.275964014999684,0.4004993493124007,387.255,372.135,385.99359006000003,118,0,0.2946355328014858,-0.38277343333059133,0.38277343333059133,0.2946355328014858,1.0909090909090908,1.7727272727272727,2.4545454545454546,79.91872982804267,10.092937283410885,2.140669001002488,-2.1139514747886574,2.279618085692837,-2.289156578846546,9.091567573991057,-0.11788486689379013,2.4935339001332086,2.2322986606742723,792.529460848556,16.164925939000156,11.543593189062037,13.946086309104468,10.430870218218029,6.490111095037084,9.051643331584128,4.542269706609639,6.492963245766602,3.0439709534640396,4.465066133553256,2.1065627449215913,3.011253440976244,-1.6400000000000001,74451.93519017735,16.72576470423207,7.0802268431001885,3.9642257977247826,136.33026619176044,10.633577208012662,4.895483475517775,0.0,5.907179729351506,10.118126859033554,0.0,9.347287057762186,0.0,8.417796984328938,0.0,40.19541217179579,12.13273413692322,29.549347515438306,5.330089647061427,17.76508404209112,48.41508518994756,0.0,5.316788604006331,0.0,4.895483475517775,23.73639106289291,36.39820241076966,0.0,0.0,10.633577208012662,5.687386274683562,0.0,15.929943897949348,37.29732904625738,14.912664043105377,0.0,0.0,41.293685886287435,0.0,10.772448428929591,0.0,95.5,10.118126859033554,17.76508404209112,0.0,16.132752851930707,23.86196124075474,5.687386274683562,6.06636706846161,24.26546827384644,6.06636706846161,26.56352110596201,0.0,32.09966097614522,3.057851844786386,10.986446882025435,7.21900891603453,0.7324918509070295,-0.10335196776394451,9.846587427390098,0.0,0.9372680854749307,-4.275964014999684,0.21428571428571427,22,3,6,0,0,0,2,0,2,4,3,8,6,0,0,0,2,2.009499999999999,89.05600000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCNC(=O)CBr -283,11.850020156210633,11.850020156210633,0.0033314436885869547,-0.5287654320987658,0.5768492423942932,307.52,302.48,305.93657506000005,94,0,0.20621700704277904,-0.2875238079597794,0.2875238079597794,0.20621700704277904,1.1111111111111112,1.7777777777777777,2.388888888888889,35.49792796931384,10.025353018221905,2.271571447301312,-2.136915402527077,2.317912398537333,-2.1607771751054288,6.686838956294767,-0.27583798397577536,2.6540461850206616,2.5921671974416656,585.1753247594348,13.4472292782632,8.563046899060256,10.83083373711562,8.396754605515326,4.573942055564588,5.707835474592271,3.3664513115246986,4.5973359599189845,2.1960215657229845,2.8886155649011727,1.4644502748878054,2.1457299245325627,-1.1099999999999999,11115.145422866532,13.324679228788067,4.872273828571176,2.359919834034345,116.47667706170375,0.0,16.5649454509267,0.0,5.783244946364939,0.0,0.0,15.209043233626403,4.992404732635669,0.0,5.22652571908022,34.802819670697545,12.152040213667762,11.108306458947478,10.605390882182864,15.209043233626403,45.75693144187752,0.0,5.22652571908022,4.992404732635669,0.0,0.0,45.259816180909766,0.0,0.0,0.0,0.0,0.0,34.802819670697545,26.59514353981477,4.794537184071822,0.0,0.0,50.252220913545436,0.0,0.0,0.0,73.13000000000001,5.783244946364939,4.794537184071822,0.0,37.42914840430338,0.0,0.0,18.228060320501644,0.0,0.0,4.992404732635669,45.21732572025213,0.0,17.16285572562358,15.6816868228773,18.01864197530864,-0.127469135802468,-0.5287654320987658,0.0,3.7930500440917108,0.0,0.0,0.0,18,2,5,1,1,2,0,0,0,5,2,8,1,0,0,0,2,2.6838000000000006,66.68799999999999,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,2,0,0,2,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=C(C=C(C(=O)C1=C2C(=CC(=N2)Cl)N(O)O)Cl)Cl -284,12.564472552910054,12.564472552910054,0.026373771730914264,-4.249048563869993,0.7239894808991518,227.22899999999996,215.13299999999995,227.092184044,86,0,0.4159200031294197,-0.32658166798454574,0.4159200031294197,0.32658166798454574,1.0625,1.6875,2.3125,19.413171896868334,9.902162070334722,2.4445868924424166,-2.161703587496645,2.524932526552034,-2.21910543537616,5.463648255349596,-0.13719415704795393,2.707212884349969,2.091054142295109,438.3802802538549,11.499635521070493,8.589558865728158,8.589558865728158,7.482181813234283,5.448827431343778,5.448827431343778,4.709142056425294,4.709142056425294,3.930964022411642,3.930964022411642,3.159983541024064,3.159983541024064,-1.0300000000000002,6627.257140888724,10.14497375694013,3.003941187049968,1.2236788824944393,91.44589040460957,5.733667477162185,0.0,0.0,0.0,0.0,6.176298517443475,0.0,0.0,13.171245143024459,0.0,6.06636706846161,47.93709245849201,6.041840829147961,5.563451491696996,13.171245143024459,0.0,0.0,0.0,5.733667477162185,36.895594684766245,0.0,34.88945568047582,0.0,0.0,5.733667477162185,13.171245143024459,0.0,0.0,6.041840829147961,6.176298517443475,0.0,41.36780981326579,18.19910120538483,0.0,0.0,0.0,26.02,11.73975000914047,13.171245143024459,0.0,17.877652921470748,0.0,23.96854622924601,12.13273413692322,6.06636706846161,0.0,0.0,5.733667477162185,37.69341765873016,0.0,0.0,0.0,7.333090041572184,0.42091080876795095,4.1028784013605435,-2.300296910430839,0.0,0.0,0.5,16,2,1,2,0,2,1,0,1,1,1,4,0,1,0,1,3,3.0073000000000008,54.13540000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,1,0,5,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2C(C1C3=C2C=C(C=C3)C(F)(F)F)N -285,10.12096917800891,10.12096917800891,0.3343459467120181,-0.6663100808943851,0.5244517207030996,417.6340000000002,374.2900000000002,417.32429423599996,170,0,0.08113023624950191,-0.39266957014162285,0.39266957014162285,0.08113023624950191,1.2666666666666666,2.0,2.7,16.286306018132972,9.608636650399726,2.500585881654368,-2.4421962458438418,2.5890464421532173,-2.4126225266292707,5.383218077435179,0.07021188757613586,2.9955985298588597,1.7009505519736978,688.8825025147938,22.10408352775558,19.45416048269273,19.45416048269273,14.009674365106644,11.890435797605567,11.890435797605567,11.084592985116666,11.084592985116666,8.012907273965412,8.012907273965412,6.427237864918636,6.427237864918636,-0.9400000000000002,3363116.531093124,23.717452559468846,9.27768035272131,5.268533304649004,182.70906477080035,20.63637078852845,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.151554826716776,93.23207821086939,12.965578028838586,17.808983586480295,15.319582184522117,0.0,0.0,5.316788604006331,23.168708607880962,90.44968374572487,13.08951281182515,35.45028948747406,0.0,0.0,5.316788604006331,0.0,0.0,0.0,46.21807858282755,0.0,23.168708607880962,72.64070015924457,35.45028948747406,0.0,0.0,0.0,72.72,17.808983586480295,15.319582184522117,0.0,0.0,42.55510825964555,24.111787088977117,31.256391021773304,0.0,13.847474399381248,37.89523890065384,0.0,0.0,0.0,0.0,33.5993878054838,2.9773295404696647,1.9041250880836462,0.0,10.488321446516679,14.197502786112873,0.0,0.7692307692307693,30,4,4,3,0,3,0,0,0,4,4,4,6,3,0,3,3,4.124000000000004,123.05710000000009,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CNCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C -286,12.901471700817504,12.901471700817504,0.043882800500446795,-1.0820373107550803,0.04574757619278023,910.4849999999991,806.6609999999998,909.7455256360001,372,0,0.3265675350354284,-0.4796945499781607,0.4796945499781607,0.3265675350354284,0.4126984126984127,0.7142857142857143,1.0476190476190477,32.1664954963855,10.043158608037272,2.2263815809113523,-2.194646196867299,2.175430140523666,-2.42482434716957,7.989215596425689,-0.15741121578867762,3.266317803183592,4.585982992281946,1026.1505838212468,46.112333893278546,41.779457320520855,42.59595390144858,30.832136217943596,27.284154989242193,28.438855527621445,18.768597736126925,19.843512693257452,12.426202272941898,13.602725150949734,8.255095623058951,9.279949099410244,-1.77,18410680592453.723,61.23,49.659411827331844,46.558280586626935,393.4215679112076,19.897041906447136,18.75268918140918,0.0,5.907179729351506,0.0,17.90791586385555,14.383611552215466,4.794537184071822,11.761884949391115,0.0,251.92079002440835,19.26246486877803,30.768172082271608,0.0,33.758402038728086,35.576980542598164,0.0,5.316788604006331,0.0,302.5915269788605,18.112589178006495,0.0,0.0,0.0,5.316788604006331,0.0,0.0,11.761884949391115,59.18001938295051,28.651874643887382,0.0,290.44571976196426,0.0,0.0,0.0,0.0,118.99999999999999,18.115112504848113,24.284676131127995,0.0,35.9583794832617,19.26246486877803,57.787394606334104,204.38653363717148,0.0,0.0,26.088000203078202,9.473725907600098,11.413398192454519,1.3024264714262506,50.32532900573632,12.575465098776233,0.0,-1.4945608003294628,-1.0372974539644455,48.35864797072397,6.723258181843285,0.0,0.9259259259259259,63,2,8,0,0,0,0,0,0,7,2,9,51,0,0,0,0,16.18789999999996,268.66649999999896,1,0,0,0,0,0,0,0,1,1,4,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,33,0,CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)O -287,3.8874222222222223,3.8874222222222223,0.7100925925925926,0.7100925925925926,0.600643214987683,487.808,484.784,487.749190096,60,0,0.16156623062723238,-0.15945854220900285,0.16156623062723238,0.15945854220900285,1.3636363636363635,2.090909090909091,2.5454545454545454,126.92263667535579,10.65023982821655,1.9893513155075397,-1.959634550265627,2.2524630350306634,-2.0170952979581047,14.209991898749552,0.5805363754113019,2.3932748533488946,2.645768135252574,250.31070385156352,8.267584713501616,5.207204851403686,11.679699724932654,5.198377302757663,2.6031256456182743,5.8393730823827585,1.631561437635137,7.155333134919104,0.8767532436868912,5.123531654990533,0.44487169078787664,1.0911184576076265,1.0,394.8903508025676,10.083333333333334,4.888888888888889,3.48046875,104.60557734929678,0.0,0.0,6.3273200747645415,0.0,0.0,0.0,0.0,0.0,4.796506222499014,10.197363616602075,0.0,72.98599697685904,3.5798353094376676,8.131322494718644,0.0,67.77261188120417,0.0,20.20725493475596,0.0,6.544756405912575,0.0,11.493721473008279,0.0,0.0,0.0,0.0,0.0,67.77261188120417,20.20725493475596,6.544756405912575,0.0,0.0,11.493721473008279,0.0,0.0,0.0,43.6,0.0,0.0,0.0,0.0,6.544756405912575,0.0,11.493721473008279,4.796506222499014,0.0,83.18336059346112,0.0,2.4582407407407407,6.794290702947846,1.5546592592592592,11.24154984882842,0.0,0.0,0.0,1.4345001889644746,0.7100925925925926,0.0,0.25,11,0,4,0,0,0,0,1,1,4,0,7,2,0,0,0,1,2.1471999999999998,66.90299999999999,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,C1=NN(N=N1)CC(=C(I)I)I -288,12.05636236125169,12.05636236125169,0.267843004588213,-3.5673630695115057,0.7061964359049446,413.5430000000001,386.32700000000017,413.17731272399993,154,0,0.28451242551532957,-0.49351941982034914,0.49351941982034914,0.28451242551532957,1.0344827586206897,1.8620689655172413,2.7241379310344827,32.233203992982794,10.100579561105798,2.2737636430322015,-2.2603838004769234,2.243820064629393,-2.2855684670142162,7.903882701031461,0.22018529755549693,2.9935258919355574,1.2370700268460662,982.3019393199644,20.106237238868708,16.510183537051304,17.32668011797903,14.116122967884975,10.24094529544965,11.68100862425029,7.524124364505399,9.096657635624217,5.267153865897391,6.6018954141046535,3.8115596387485717,5.006323110884547,-2.3799999999999994,5578962.360178892,19.915728336557457,8.96501603833776,4.971475375989826,172.20559562406214,10.05365155780638,16.48061509455895,0.0,0.0,10.023291153407584,0.0,4.899909730850478,0.0,8.417796984328938,4.397710993081425,30.686289896772447,62.180897446146616,18.652964303522147,6.606881964512918,13.154659938128987,15.858910939164854,0.0,10.216698334856808,4.397710993081425,37.123526373134396,26.241151182250643,59.65783953108687,0.0,5.749511833283905,10.05365155780638,0.0,5.749511833283905,0.0,45.39447768318733,16.56804755932016,0.0,36.81018947509803,57.82413101629208,0.0,0.0,0.0,71.0,10.023291153407584,8.417796984328938,0.0,4.895483475517775,24.550709647879756,18.71508986212249,37.91542917230018,18.19910120538483,18.19910120538483,26.747143464861452,4.736862953800049,33.85057790587027,0.0,2.768584666683626,3.12940517457438,1.9198907934130702,1.300711742152975,15.182350575613698,4.67631659515372,4.489525616049769,-3.5673630695115057,0.4090909090909091,29,1,6,0,2,2,2,0,2,5,1,7,7,0,1,1,4,3.1801000000000013,113.84950000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NS(=O)(=O)C4=CC=CC=C43 -289,11.313080803308978,11.313080803308978,0.042437676427575344,-1.0440017947287064,0.24536918466083607,280.712,263.57599999999996,280.093832704,104,0,0.3399486755958617,-0.4800864475637081,0.4800864475637081,0.3399486755958617,1.4444444444444444,2.111111111111111,2.611111111111111,35.495663178132766,10.121051219265155,2.127582707625479,-2.1246772291377,1.9874311364613526,-2.3754368517823776,6.17642127136241,-0.13822084734053616,2.3419427739187535,3.6792935859840137,289.7412006482066,13.966255326250886,9.84169135639923,10.597620302417683,8.523274467653719,5.455335228713422,5.989857712538271,3.566215847362554,3.9441803203717813,2.1646383801909614,2.3336692311366654,1.1588074957072707,1.3189158157819674,-1.4100000000000001,6660.485249024935,16.59,9.602800787990097,7.021426165958035,109.39378667745724,16.156983476009223,6.041840829147961,0.0,0.0,0.0,12.000419800289922,4.794537184071822,4.794537184071822,5.008912523954532,16.5080051342208,0.0,19.26246486877803,12.424759850882914,11.830641126875284,14.69560176298435,23.601359690522436,0.0,10.325701127960862,11.019552198124893,25.30430569792599,18.96951625679549,4.907065243988282,0.0,0.0,11.050456081168516,4.794537184071822,0.0,11.600939890232516,47.1272168050286,4.794537184071822,4.907065243988282,19.26246486877803,5.2858847209627084,0.0,0.0,0.0,125.09,18.042260629437884,14.496139612131927,0.0,12.424759850882914,30.816133798645136,0.0,0.0,0.0,0.0,10.60267332496904,22.441134762235407,0.0,5.377304795624103,31.987613380052956,14.204883971157766,5.3017192110238645,-0.9263181399995968,-1.5015988164473013,1.472809018154587,0.3613643582114001,0.0,0.7777777777777778,18,4,8,0,0,0,0,0,0,5,3,9,9,0,0,0,0,0.5003999999999997,66.08190000000002,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,2,1,1,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,C(CCNC(=O)N(CCCl)N=O)CC(C(=O)O)N -290,11.790870653817082,11.790870653817082,0.0,-5.166666666666666,0.08929237453651805,611.8530000000003,589.6770000000002,610.0083165839998,204,0,2.0,-0.7587686166726576,2.0,0.7587686166726576,1.1842105263157894,1.7894736842105263,2.263157894736842,,,,,,,,,3.130355596986933,6.472843642618073e-07,1215.7238770561255,28.336134335324456,19.621822387248002,23.40544680116395,17.24281982046656,9.845344513540596,11.178677846873931,6.840392257276986,7.656888838204714,4.31424725634694,4.31424725634694,2.5546576723851264,2.5546576723851264,-3.0866233766233773,53380326.210507736,34.913376623376614,16.00303500924387,10.722264443710765,227.72418140590196,49.21839002402506,11.853478221032208,6.103966387748303,11.518329743312352,0.0,31.416579474775002,18.385754026223353,9.589074368143644,0.0,0.0,0.0,19.056471336613843,40.116434279882824,31.07802538008421,86.70323027536892,22.337611157553305,0.0,9.967957041894417,0.0,32.34543390421307,6.606881964512918,64.62587706501424,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,88.88384345856151,57.35899650121866,6.923737199690624,27.178819654011267,42.2415945950748,0.0,0.0,0.0,280.02,52.67075564087517,24.90865655266576,0.0,44.00469615287804,16.82083097824245,0.0,30.723264851762448,6.923737199690624,0.0,14.704819995694466,37.57974187003183,43.54252078609222,0.0,30.55229977639204,54.83364757787106,1.352997448979593,-3.515027924750145,2.9198754409171075,1.1781340159392995,0.3855528785588309,-5.166666666666666,0.3,38,6,16,0,1,1,0,2,2,16,6,18,6,0,0,0,3,-1.9736799999999985,115.23890000000002,0,5,5,0,0,2,0,1,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,CC1=NC=C(C(=C1O)CO)CO.C1=CC(=CN=C1)C(=O)OC2=C(C(=O)OC2C(CO)O)O.[O-]S(=O)(=O)[O-].[Zn+2] -291,12.576030801209374,12.576030801209374,0.03628516795454084,-4.75791215793786,0.13776506054430504,453.4550000000001,434.3030000000001,453.06241918800004,162,0,0.34982515893881916,-0.4796719629067068,0.4796719629067068,0.34982515893881916,1.3448275862068966,1.9310344827586208,2.3448275862068964,32.24514119531342,10.118675497120552,2.334347410513208,-2.214437994376171,2.1511971195453397,-2.5513405696047915,7.833372777933522,-0.16084504981442826,2.9611996598730745,3.217432576812952,924.8595134778981,22.56854962182284,15.3114553779692,16.94444853982465,13.13655345715298,7.63102210103747,9.950738241093003,6.0885905351483665,8.1641064422218,3.2473033922906063,4.590838388721785,1.7128668894543388,2.8665419954845786,-2.82,850027.1683648654,24.218197097020628,9.119026000717032,7.256334810109067,168.18040411908729,26.10109945458656,11.735768823996422,10.843243482610035,5.601050810983688,5.907179729351506,22.242775451927333,9.347287057762186,14.573052889090853,13.139891848781026,11.336785877934737,5.15571272675054,20.771211599071872,5.380062770465915,6.041840829147961,42.40480178365281,50.32998454182361,0.0,15.022861989405627,5.15571272675054,38.455944068351485,5.733667477162185,11.073990765314376,0.0,0.0,15.772550945620605,5.131558479839333,0.0,11.336785877934737,69.40978794595343,29.525365011975733,0.0,26.465139593920334,10.535775497216456,0.0,0.0,0.0,230.6,51.54637265332914,27.907935931385108,0.0,10.825486474687793,0.0,32.107997477006606,5.380062770465915,4.722094864452088,5.316788604006331,10.139691247697748,20.23053332942989,32.22443612466485,0.9220773735343538,43.818573802897056,25.143424266709367,2.933743558788427,-4.201861656986791,-3.303079714138742,0.0,3.3872650691360104,-4.75791215793786,0.46153846153846156,29,7,14,0,0,0,0,1,1,10,6,16,10,0,0,0,1,-1.3404999999999978,99.57600000000004,2,0,0,1,0,1,0,0,2,2,3,1,0,0,0,2,2,1,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,CC(C(C(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C1=CSC(=N1)N)NS(=O)(=O)O -292,11.47551599111867,11.47551599111867,0.030071780255311875,-3.7467562804442767,0.7812214851477084,272.282,260.186,272.046692484,98,0,0.41433438736015565,-0.44147413394115487,0.44147413394115487,0.41433438736015565,1.3888888888888888,2.0,2.4444444444444446,32.23311593337714,10.255879769224466,2.3127266385061542,-2.1236667844658927,2.2225064180857883,-2.249665481578025,7.88760018003241,0.09629477136098846,2.6957232611229216,2.2306581015108646,554.1357005534107,13.336498814253964,9.313983820830083,10.13048040175781,8.414033465812421,5.134643203327438,6.680962681249,3.8378570723371843,5.399280129804771,2.5546419206827435,3.4838731540943106,1.643218442340963,2.1586582683148157,-1.6399999999999997,12044.491530697214,12.807556754231348,4.558366955957087,2.4476557149863787,103.81514176493198,9.843390348640755,6.103966387748303,0.0,10.023291153407584,0.0,6.093240070938415,4.899909730850478,18.3513079060087,0.0,0.0,0.0,24.26546827384644,5.687386274683562,18.04712184594327,23.05572451704151,21.80391749902956,0.0,0.0,5.138973737607942,10.999449863266078,18.051548101275973,24.26546827384644,0.0,0.0,10.038883468458419,10.481923458755384,0.0,0.0,38.87316920828185,14.760154107207633,0.0,0.0,29.160951749364216,0.0,0.0,0.0,109.93,22.220497612094302,13.212334168400758,0.0,18.04712184594327,5.687386274683562,0.0,29.165378004696915,0.0,0.0,0.0,14.982364086248696,27.004380333930072,0.0,12.758740696124129,13.864647614440635,0.4892129629629631,0.0,5.537652116402116,-1.1316451325900734,-0.026232310825565097,-3.7467562804442767,0.3,18,3,7,0,1,1,1,0,1,5,2,8,3,0,1,1,2,-0.3484999999999997,62.51600000000003,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,C1C(OC(=O)N1C2=CC=C(C=C2)S(=O)(=O)N)CO -293,11.923429705215419,11.923429705215419,0.19449074074074058,-1.3112499999999998,0.7461833430049434,205.25700000000003,190.13699999999994,205.11027872,80,0,0.2584179489708062,-0.37526237500562115,0.37526237500562115,0.2584179489708062,1.3333333333333333,2.0,2.6666666666666665,16.303534541794697,9.850072236435324,2.415607892785796,-2.3602483319078145,2.3121405158420387,-2.4920485263534253,5.863712310664407,-0.15621636047777773,2.270618096908631,2.3696362486137175,363.1446856226894,10.88890505706126,8.810747170971553,8.810747170971553,7.143682402887073,5.1790160953649185,5.1790160953649185,4.056560674663082,4.056560674663082,2.983953562647242,2.983953562647242,2.0779693048168855,2.0779693048168855,-1.35,3069.8756670204693,10.177437710398491,3.6629127575484435,1.6320758767976022,89.33081417479055,10.006437125691184,0.0,5.601050810983688,0.0,5.907179729351506,0.0,4.794537184071822,0.0,0.0,0.0,30.33183534230805,18.405094737549014,13.592428388589765,0.0,9.901064578912528,5.907179729351506,0.0,4.899909730850478,0.0,18.442694056835705,13.592428388589765,35.89528683400505,0.0,0.0,0.0,0.0,0.0,0.0,29.506045243632457,10.39558799505551,0.0,18.405094737549014,30.33183534230805,0.0,0.0,0.0,40.540000000000006,5.601050810983688,9.901064578912528,0.0,5.907179729351506,11.984273114623004,12.965578028838586,0.0,24.080315850450887,18.19910120538483,0.0,0.0,0.0,0.0,13.517179705215419,10.390324074074073,-0.6153703703703699,-0.19449074074074058,9.169022817460318,1.3549811035525319,0.7301358182161755,1.7315509259259259,0.4166666666666667,15,1,3,0,1,1,1,0,1,2,1,3,1,0,1,1,2,1.1263999999999998,57.20980000000004,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCCC(C1=O)(C2=CC=CC=C2)O -294,12.870034337439186,12.870034337439186,0.0010416666666663854,-0.6881157711110399,0.4176213195126334,454.3870000000003,436.2430000000003,454.08999677599985,170,0,0.30765728629871836,-0.45552413765086974,0.45552413765086974,0.30765728629871836,0.6666666666666666,1.2424242424242424,1.8484848484848484,16.573408278084937,10.096166121804377,2.1817924195911074,-2.1176269463458253,2.3557741376576025,-2.0913249651908377,5.891714391074032,-0.13424120490505337,2.6655667958123526,2.198869329714271,1349.3396998380304,24.283728092517162,18.04658451977639,18.04658451977639,15.527784898650562,9.531946857760436,9.531946857760436,6.805535809782018,6.805535809782018,4.018875025358184,4.018875025358184,2.9659422632880945,2.9659422632880945,-4.47,11640234.319398208,23.198536389920662,9.34728341057074,5.615001415522,186.1563070147245,23.364602752253543,28.22851544154929,16.92781405846835,0.0,0.0,23.877221151807397,23.97268592035911,0.0,0.0,0.0,0.0,18.19910120538483,51.45750149584431,0.0,42.54275148854083,34.84646550791443,0.0,0.0,0.0,27.694948798762496,0.0,46.621529986742026,0.0,34.32174624370706,24.376242207100738,0.0,22.99804733313562,0.0,23.877221151807397,19.178148736287287,0.0,27.694948798762496,45.60989053189483,0.0,22.292943266678478,0.0,135.41000000000003,29.306011543707932,23.97268592035911,0.0,39.7275391081171,5.563451491696996,12.990104268152233,51.103046941379915,0.0,0.0,0.0,23.364602752253543,26.098149519714344,0.0,58.50597087546235,-0.04019014333363158,-0.25587941966910166,-2.7385847974773956,7.895053133929778,0.0,4.70214749804032,0.0,0.17391304347826086,33,0,10,0,0,0,2,1,3,10,0,10,5,0,0,0,3,3.161200000000001,113.15600000000005,0,0,0,0,0,0,0,0,0,0,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)OC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C -295,11.35139266817838,11.35139266817838,0.010416666666666963,-0.09143518518518534,0.7235545821470806,193.24599999999995,178.12599999999998,193.11027872,76,0,0.1576281346291702,-0.3644558286343008,0.3644558286343008,0.1576281346291702,1.2857142857142858,1.8571428571428572,2.2857142857142856,16.14012417324092,9.855708827579047,2.250256202552373,-2.231700598897876,2.261095681349291,-2.2534409493490024,6.006094715876532,-0.11410199372815527,2.0178037626775502,3.077308758393299,350.29903228994385,10.878315177510851,8.971197119306979,8.971197119306979,6.447264862732147,4.640299098032741,4.640299098032741,3.6167523426339327,3.6167523426339327,2.5335230888581277,2.5335230888581277,1.8444844537052665,1.8444844537052665,-1.3800000000000001,970.5636098479017,10.699239302694137,3.780034888510211,1.7616307166604168,83.87654133759345,5.316788604006331,0.0,11.566489892729878,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,6.923737199690624,20.771211599071872,28.96110930917621,0.0,9.589074368143644,11.566489892729878,0.0,5.316788604006331,5.917906046161393,27.694948798762496,0.0,23.043203263014817,0.0,0.0,5.316788604006331,0.0,0.0,0.0,11.566489892729878,9.589074368143644,5.917906046161393,27.694948798762496,23.043203263014817,0.0,0.0,0.0,46.17,0.0,9.589074368143644,0.0,17.48439593889127,11.146209060138535,5.697039313055833,13.847474399381248,6.199954889820448,13.847474399381248,5.316788604006331,0.0,0.0,0.0,22.59325207860922,2.9511574074074076,2.2162037037037043,-0.058472222222221815,0.0,1.6892592592592592,6.775266439909297,0.0,0.45454545454545453,14,1,3,0,1,1,0,0,0,3,1,3,2,0,0,0,1,1.5616,54.444700000000026,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C(=CNC(=C1C(=O)C)C)C(=O)C -296,5.130217545351474,5.130217545351474,0.5650056689342402,0.5650056689342402,0.5972860668571741,148.20499999999998,136.10899999999998,148.088815004,58,0,0.08126847711336534,-0.37311817762872346,0.37311817762872346,0.08126847711336534,1.2727272727272727,2.0,2.6363636363636362,16.57892578385463,10.09711626947913,2.2068338172264887,-1.9592132147244454,2.1572125118058407,-1.893701730876448,5.1431735714330165,0.39655158225623616,2.859923242340534,1.8511911397161591,213.57420335781512,7.518661569058181,6.493670249161262,6.493670249161262,5.449489742783179,4.105110969034288,4.105110969034288,2.979615495509782,2.979615495509782,2.0001815664615803,2.0001815664615803,1.2070395906345128,1.2070395906345128,-0.8200000000000001,983.8135953651437,6.863561560542881,3.0548987926736837,2.0537521286069143,66.99888565306105,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.33183534230805,18.405094737549014,0.0,12.71084835226122,4.736862953800049,0.0,0.0,0.0,0.0,18.94560963360032,6.606881964512918,35.89528683400505,0.0,0.0,0.0,0.0,0.0,0.0,12.71084835226122,11.157684576726059,0.0,11.984273114623004,30.33183534230805,0.0,0.0,0.0,12.53,0.0,0.0,0.0,0.0,6.103966387748303,13.027703587438928,11.984273114623004,0.0,0.0,30.33183534230805,4.736862953800049,5.130217545351474,0.0,0.0,0.0,1.4194444444444447,0.0,10.563553004535148,2.9077834467120183,0.9790015589569162,0.0,0.4,11,0,1,0,1,1,1,0,1,1,0,1,3,0,1,1,2,2.018,44.50300000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(O1)CCC2=CC=CC=C2 -297,10.61239559712774,10.61239559712774,0.4959259259259261,-0.790413832199546,0.7441980915833475,187.19799999999995,178.12599999999998,187.063328528,70,0,0.4094841118558626,-0.40983954428513075,0.40983954428513075,0.4094841118558626,1.0714285714285714,1.7857142857142858,2.5714285714285716,16.547211032953523,10.112623782414579,2.024758253764364,-2.0391420747128666,2.2426493632775926,-2.1577679767133877,5.89461919829188,0.21119454412067223,2.175248503006303,2.58753091711869,474.1761553969985,9.966255326250884,7.435298734444734,7.435298734444734,6.770856947829096,4.222414775336526,4.222414775336526,2.8983823081685305,2.8983823081685305,1.9601812142367605,1.9601812142367605,1.3930634058839404,1.3930634058839404,-2.03,1975.1256407297233,8.563029760273544,3.3767646287372557,1.5204006759398658,81.09296779219214,10.470530430962235,5.749511833283905,0.0,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,36.39820241076966,11.452591282926406,5.386224214464796,0.0,9.53140013787187,16.865688499868007,0.0,0.0,5.733667477162185,0.0,0.0,42.46456947923127,0.0,5.749511833283905,10.470530430962235,4.794537184071822,5.749511833283905,0.0,6.093240070938415,0.0,0.0,0.0,42.46456947923127,0.0,10.772448428929591,0.0,52.32,6.093240070938415,4.794537184071822,0.0,0.0,5.749511833283905,10.772448428929591,0.0,6.06636706846161,36.39820241076966,0.0,10.470530430962235,4.866342592592592,0.0,10.61239559712774,1.9028240740740745,4.954347127739985,0.4959259259259261,13.125245181405896,-0.790413832199546,0.0,0.0,0.0,14,2,3,0,0,0,2,0,2,2,1,3,1,0,0,0,2,2.2972999999999995,54.15940000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=CC=C2OC(=O)N -298,11.865592403628117,11.865592403628117,0.16293225623582774,-0.5830498866213147,0.7718585710245832,260.24499999999995,248.14899999999994,260.06847348400004,98,0,0.34700314005855026,-0.49647970933433694,0.49647970933433694,0.34700314005855026,1.105263157894737,1.894736842105263,2.5789473684210527,16.477682333310085,10.05538994492838,2.2821081215573655,-2.100276709918513,2.3631412525573356,-2.112743789012644,6.05043194881773,0.09914130175971736,2.7971329977972283,2.4650728473919985,741.5652262865016,13.568549621822843,10.610155553071664,10.610155553071664,9.151397005390978,5.903048771885115,5.903048771885115,4.369043169327633,4.369043169327633,3.3863539181308577,3.3863539181308577,2.517365186606512,2.517365186606512,-2.3,32085.912617732007,11.771520489576481,4.118798334324807,1.6161625413401046,108.28689855279633,13.890876844653445,22.645495299907047,5.783244946364939,0.0,0.0,5.625586319077987,4.794537184071822,4.794537184071822,0.0,0.0,0.0,11.984273114623004,18.55355575984923,19.605819297019863,18.685414028725265,16.752489302471975,0.0,0.0,0.0,12.841643245852019,14.219595082555067,33.67976062346702,0.0,11.49902366656781,15.099312226678085,0.0,11.49902366656781,0.0,20.002840028920005,6.4208216229260096,0.0,22.342261790391824,21.34442225804839,0.0,10.969244356107037,0.0,65.74000000000001,5.625586319077987,9.589074368143644,0.0,11.346696438061935,35.30991126852687,5.563451491696996,14.219595082555067,12.13273413692322,0.0,0.0,13.890876844653445,15.67669634983623,0.0,23.592854150919624,0.684027777777778,0.6821074263038558,0.920689431636853,3.3410071806500374,0.8822873362307889,0.0,3.053663679978164,0.2857142857142857,19,0,5,1,0,1,1,1,2,5,0,5,2,0,0,0,3,1.9390999999999998,68.23950000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC2=C(C3=C(C(=O)CC3)C(=O)O2)C(=C1)OC -299,2.5955555555555554,2.5955555555555554,1.19875,1.19875,0.4915019558255512,196.29799999999997,176.13799999999998,196.16879663999998,80,0,0.05191946423520986,-0.29952258049753827,0.29952258049753827,0.05191946423520986,0.7142857142857143,1.2142857142857142,1.6428571428571428,15.45558140040658,10.52374213025253,2.259490833868114,-2.226858969042049,2.1072924803707553,-2.3661500798045263,4.788695110902265,0.16298094318870304,2.920495644049957,1.3920173375300386,182.29867917997393,9.38046888862398,8.859922193865309,8.859922193865309,6.898979485566357,5.794733192202055,5.794733192202055,4.754978667474197,4.754978667474197,3.1519592233341247,3.1519592233341247,1.753252397791723,1.753252397791723,-0.16,5578.146680135418,9.094017447199265,3.7736634061908787,2.916788900964725,86.04557127762482,0.0,0.0,0.0,0.0,0.0,0.0,19.599638923401912,0.0,0.0,0.0,0.0,0.0,52.358051247300594,13.337382377798285,0.0,0.0,0.0,19.599638923401912,0.0,0.0,65.69543362509887,0.0,0.0,0.0,0.0,0.0,0.0,0.0,85.29507254850081,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.27,0.0,0.0,0.0,0.0,0.0,0.0,65.69543362509887,0.0,0.0,19.599638923401912,0.0,0.0,0.0,10.118299319727893,0.0,0.0,0.0,0.0,0.0,12.88170068027211,0.0,1.0,14,0,4,0,3,3,0,0,0,4,0,4,7,0,3,3,3,-0.8497999999999979,56.02600000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CN1CCN(CN2CC2)CN3CC3 -300,10.976990268329555,10.976990268329555,0.2586507936507938,-0.9481046863189719,0.5686305319060692,219.24399999999994,206.13999999999996,219.100776656,84,0,0.3373327290073079,-0.4775830724393467,0.4775830724393467,0.3373327290073079,1.4375,2.1875,2.8125,16.36564079904609,10.064008688639602,2.1204951828662635,-2.031813278567706,2.2178780100619995,-2.319786917649106,6.024824696740127,0.06986089973402027,2.6016108901459254,2.567600916083452,531.0092387418979,11.706742302257041,8.60402055147775,8.60402055147775,7.592224152875015,4.927566495751632,4.927566495751632,3.7151785548349445,3.7151785548349445,2.4871717886055076,2.4871717886055076,1.8134846216607583,1.8134846216607583,-1.85,5200.6201694017045,10.660625319957738,3.9566792697032858,1.7776607951419436,92.0525916617015,21.557840870112287,0.0,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,12.13273413692322,11.629818560158606,18.003889409003882,17.245927821447786,9.901064578912528,16.872230220032904,0.0,4.9839785209472085,11.46733495432437,12.586597235060538,0.0,35.5228477603919,0.0,0.0,11.46733495432437,0.0,0.0,0.0,22.22558681587429,6.4208216229260096,0.0,15.921440167465814,24.395944776997908,0.0,10.902924932081056,0.0,105.13,12.135080900086376,4.794537184071822,0.0,5.563451491696996,11.937522340542271,10.949675706161791,0.0,18.3295777085363,6.06636706846161,4.9839785209472085,16.573862349165076,0.0,0.0,13.928518046107332,9.866450932224742,12.853175862937768,-0.9481046863189719,5.133407974300831,1.8332185374149657,0.0,0.0,0.18181818181818182,16,6,5,0,0,0,1,1,2,3,4,5,3,0,0,0,2,0.6520999999999999,61.12480000000001,0,0,0,0,1,1,1,0,1,1,1,0,0,0,0,0,1,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C(=C1)C(=O)O)NC=C2CC(N)N -301,2.391520691609977,2.391520691609977,1.0142204540240185,1.0142204540240185,0.16705885870570672,428.5340000000001,408.37400000000025,428.15650064,156,0,-0.0013220407622643667,-0.06193924192711542,0.06193924192711542,0.0013220407622643667,0.29411764705882354,0.7058823529411765,1.1764705882352942,14.278560823530302,9.770827992999505,2.2478515439392424,-2.260139274614496,2.4977224926065795,-2.034895452061109,6.358799974642444,1.1991335829863718,2.8962313134868394,1.5096162652230438,1837.0604936207021,21.965526368391867,18.65181786940711,18.65181786940711,16.865305980755142,12.211648510844187,12.211648510844187,10.033708457575177,10.033708457575177,8.451171209518263,8.451171209518263,7.059207957093103,7.059207957093103,-4.1599999999999975,268313136.3259832,17.333532353874556,5.845137825946525,1.9337372919583673,196.96949646043615,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.06187309538579,100.43904889514634,0.0,0.0,0.0,43.089793715718365,0.0,0.0,0.0,12.841643245852019,0.0,119.3156790621738,0.0,22.253805966787983,0.0,0.0,0.0,0.0,0.0,12.841643245852019,0.0,22.253805966787983,97.06187309538579,0.0,65.34359968250635,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,87.59740564929433,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,11.369324016898872,11.352793010948469,0.0,36.91610873077129,2.028440908048037,0.0,0.0,0.058823529411764705,34,0,0,2,0,2,7,0,7,0,0,0,0,0,0,0,9,8.879600000000002,144.13599999999977,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(CC8=CC=CC=C87)C=C5)C9=CC=CC=C91 -302,1.5625,1.5625,0.9722222222222222,0.9722222222222222,0.41871326624868555,82.146,72.06599999999999,82.07825032,34,0,-0.029704510657299964,-0.05224850372080606,0.05224850372080606,0.029704510657299964,0.8333333333333334,1.5,1.5,14.516651646745059,9.821100209592677,2.4642840193896585,-2.2321924262128934,2.599508836497791,-2.0968428797676015,4.983921746329159,0.2887703510596824,2.020727779800787,2.089636664340894,64.10749561002055,4.035533905932738,4.035533905932738,4.035533905932738,2.914213562373095,2.914213562373095,2.914213562373095,2.8535533905932735,2.8535533905932735,2.371320343559642,2.371320343559642,1.3535533905932737,1.3535533905932737,0.0,44.45601115561731,3.061224489795918,0.6611570247933884,0.21301775147928995,38.552299292754135,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,31.09827696110082,0.0,0.0,0.0,0.0,0.0,0.0,5.41499046939678,32.10410811463005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41499046939678,32.10410811463005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41499046939678,6.4208216229260096,25.683286491704038,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.9722222222222222,0.0,0.0,7.777777777777778,0.0,0.0,1.0,6,0,0,2,0,2,0,0,0,0,0,0,0,2,0,2,2,1.9505000000000001,25.517999999999986,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2(C1)CC2 -303,2.3754320987654323,2.3754320987654323,1.4271044343663393,-2.1517901234567898,0.3751753747001575,332.47800000000007,316.3500000000001,332.102127042,116,0,0.18160984523933632,-0.062300252560452206,0.18160984523933632,0.062300252560452206,0.32,0.56,0.84,28.332464701799406,10.068819284791351,2.5290558082257455,-2.2704608340557497,2.346910294461015,-2.7026423093945624,7.239070676480996,1.70745249242366,3.158379271000617,1.8857456009720972,968.3513559871444,16.432510652501772,13.737604307034017,14.737604307034017,12.42068686209016,8.809401076758503,10.809401076758503,6.932335127930841,10.587035666310086,5.904628944266156,10.880696687691326,5.050462277599486,10.664421732556255,-2.9031168831168817,2063407.0782959552,13.394574927947883,4.587583543844652,1.439943855820825,147.9720106760077,0.0,0.0,8.073872300533118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.06187309538579,43.00070854953782,0.0,0.0,0.0,28.82077488328295,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,22.253805966787983,20.746902582749833,0.0,0.0,0.0,8.073872300533118,0.0,0.0,0.0,97.06187309538579,0.0,22.253805966787983,0.0,0.0,8.073872300533118,0.0,0.0,0.0,0.0,0.0,22.253805966787983,20.746902582749833,0.0,97.06187309538579,0.0,0.0,0.0,0.0,6.198518518518519,5.708417737465357,0.0,36.27263164525069,0.0,0.0,-2.1517901234567898,0.0,25,0,0,0,2,2,4,0,4,0,0,1,0,0,0,0,6,3.024800000000001,108.04600000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C3=CC=CC=C3[Si]24C5=CC=CC=C5C6=CC=CC=C46 -304,1.599537037037037,1.599537037037037,0.9722222222222223,0.9722222222222223,0.46298719118228016,122.211,108.09899999999998,122.109550448,50,0,-0.0240451368294064,-0.049622434166544604,0.049622434166544604,0.0240451368294064,0.7777777777777778,1.2222222222222223,1.4444444444444444,14.652010076266231,9.945638534227914,2.6034431809619476,-2.0983513647151195,2.704508996849006,-2.040874504254809,5.104408335655546,0.37972818294063215,2.5270595865227516,2.0308272854942913,122.11730005192324,5.897341225498538,5.897341225498536,5.897341225498536,4.417450212231626,4.417450212231626,4.417450212231626,4.281710636090996,4.281710636090996,4.1806355118105945,4.1806355118105945,3.537410384538704,3.537410384538704,0.0,343.68010376709424,4.760330578512397,1.2098765432098766,0.3950617283950617,56.641294482414715,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.77573229927562,0.0,0.0,0.0,0.0,0.0,0.0,17.250802561719567,38.524929737556064,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.250802561719567,38.524929737556064,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41499046939678,11.835812092322787,38.524929737556064,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.9722222222222223,2.393518518518518,0.0,9.550925925925926,0.0,0.0,1.0,9,0,0,3,0,3,0,0,0,0,0,0,0,3,0,3,3,2.5866000000000007,37.114999999999995,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2CCC1C23CC3 -305,2.1753703703703704,2.1753703703703704,0.5243055555555556,0.5243055555555556,0.6184639971642121,224.44099999999995,212.345,223.982184384,64,0,0.1531610639197607,-0.12264583804197507,0.1531610639197607,0.12264583804197507,0.6363636363636364,1.0,1.3636363636363635,32.31682065423154,10.570467334406114,2.359652761863553,-2.3685261861696576,2.5934710555262654,-2.2091037500455584,8.477424084701614,1.0914377568940627,2.070462019119334,1.9432067804518804,104.8924883462801,7.571067811865477,6.375633848974738,9.641620172685643,5.414213562373095,3.9711971193069777,7.913591357920931,2.600953631303899,9.388647331538602,1.6927053408400359,9.320756709639392,1.156526264792571,8.676685575564258,1.4,530.0382768945495,8.974738249053242,4.072611969877132,2.1995458118612983,85.4096815086117,0.0,0.0,2.7431184046798998,0.0,0.0,0.0,0.0,0.0,0.0,47.04753979756446,0.0,35.85305767283918,0.0,0.0,0.0,47.04753979756446,0.0,0.0,0.0,15.584761650531918,23.011414426987155,0.0,0.0,0.0,0.0,0.0,0.0,47.04753979756446,25.754532831667056,0.0,0.0,12.841643245852019,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.7431184046798998,0.0,35.85305767283918,0.0,0.0,47.04753979756446,0.0,0.5243055555555556,8.70148148148148,0.0,0.0,0.0,5.527777777777778,0.0,2.8297685185185184,0.0,0.0,1.0,11,0,0,0,2,2,0,0,0,4,0,4,0,0,2,2,2,3.337900000000002,61.797000000000025,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,C1CSC2(SC1)SCCCS2 -306,2.339945200302343,2.339945200302343,1.3077064285054907,1.3077064285054907,0.15076642842494764,476.5780000000002,456.41800000000035,476.15650064,172,0,-9.293878990225386e-05,-0.061606688329597405,0.061606688329597405,9.293878990225386e-05,0.18421052631578946,0.4473684210526316,0.7368421052631579,14.260597155134386,9.788563069012303,2.2388315967195793,-2.2332111012363622,2.5294059846413792,-1.944946389321488,6.526644631104199,1.7918411262964826,2.978754530791044,1.767818492410912,2249.3100097465963,24.53444046914421,20.54700538379252,20.54700538379252,18.89897948556635,13.380768281804425,13.380768281804425,10.75968539712046,10.75968539712046,9.068232484747867,9.068232484747867,7.761252757269486,7.761252757269486,-4.939999999999997,2520489708.104033,19.20840696973212,6.485049162519923,2.0481528509476536,217.52443366538486,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,121.32734136923226,96.95203586036628,0.0,0.0,0.0,96.95203586036628,0.0,0.0,0.0,0.0,0.0,121.32734136923226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,121.32734136923226,0.0,96.95203586036628,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,96.95203586036628,0.0,0.0,121.32734136923226,0.0,0.0,0.0,0.0,24.511200208988814,0.0,0.0,45.48879979101119,0.0,0.0,0.0,0.0,38,0,0,0,0,0,10,0,10,0,0,0,0,0,0,0,10,10.940999999999985,166.36799999999974,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C3=C4C(=C5C=CC=CC5=C6C4=C2C7=CC=CC8=C7C6=CC=C8)C9=CC=CC1=C9C3=CC=C1 -307,2.5041666666666664,2.5041666666666664,1.3422201751070801,1.3422201751070801,0.15916708047374545,450.54000000000025,432.3960000000003,450.140850576,162,0,-9.294609023050589e-05,-0.06160705595175111,0.06160705595175111,9.294609023050589e-05,0.19444444444444445,0.4722222222222222,0.8611111111111112,14.264639025529712,9.783825721020035,2.2421366471786373,-2.238730028604237,2.53178727962887,-1.9513558731229579,6.51873641475021,1.795355745211782,2.9530227876721136,1.7574846991073914,2341.825454085641,23.12022690677112,19.39230484541327,19.39230484541327,17.898979485566358,12.714101615137757,12.714101615137757,10.372256477210952,10.372256477210952,8.865882215558239,8.865882215558239,7.59453239501799,7.59453239501799,-4.679999999999997,954683445.7519866,17.710837585034017,5.751338303520333,1.7682399425676303,205.5034585455205,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,103.12824016384741,103.0184029288279,0.0,0.0,0.0,96.95203586036628,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,96.95203586036628,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,96.95203586036628,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,24.837714264718237,0.0,0.0,41.16228573528177,0.0,0.0,0.0,0.0,36,0,0,0,0,0,10,0,10,0,0,0,0,0,0,0,10,10.378799999999988,157.5539999999998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C3=C4C(=CC=C3)C5=C6C(=CC=C5)C7=CC=CC8=C7C9=C(C=C2C4=C69)C1=CC=CC=C81 -308,2.393469387755102,2.393469387755102,1.3119548747975878,1.3119548747975878,0.1834390791686475,376.4580000000001,360.33000000000015,376.125200512,136,0,-0.0013868603407728196,-0.061628639208853093,0.061628639208853093,0.0013868603407728196,0.26666666666666666,0.7,1.2,14.202090475258085,9.84215555265943,2.1739936098485604,-2.186131385250006,2.458727230548207,-1.9044093978477523,6.397479438427502,1.7908839560665122,2.795235318989886,1.759487776944671,1794.3577057218847,19.396612267639522,16.23760430703402,16.23760430703402,14.865305980755146,10.535468820183675,10.535468820183675,8.567235307390593,8.567235307390593,7.048432125828366,7.048432125828366,5.843820309056574,5.843820309056574,-3.8999999999999977,28640568.07778736,15.00831591533484,4.980962549670119,1.6568728652947005,172.1611046019145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,72.79640482153933,99.67260727635356,0.0,0.0,0.0,75.40713900250712,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,75.40713900250712,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,75.40713900250712,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,19.012557641105627,0.0,0.0,36.320775692227706,0.0,0.0,0.0,0.0,30,0,0,0,0,0,8,0,8,0,0,0,0,0,0,0,8,8.634599999999999,131.35599999999997,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C3=C4C(=CC2=C1)C=C5C=CC6=C7C5=C4C(=CC7=CC8=CC=CC=C68)C=C3 -309,2.361640684051398,2.361640684051398,1.3073970507185906,1.3073970507185906,0.16713738838021722,426.51800000000014,408.37400000000025,426.140850576,154,0,-0.0014092049349365171,-0.06162863921924343,0.06162863921924343,0.0014092049349365171,0.23529411764705882,0.5882352941176471,1.0294117647058822,14.210989460095563,9.836271432839574,2.1834293976734673,-2.191403329159542,2.468957154531802,-1.9088803793177047,6.415804238582359,1.7914279655409258,2.8961491909766877,1.6038324321230242,2082.4807084653444,21.96552636839187,18.39230484541327,18.39230484541327,16.865305980755146,11.952135486850343,11.952135486850343,9.689243775318735,9.689243775318735,8.09009879249503,8.09009879249503,6.702705669642073,6.702705669642073,-4.419999999999997,268300419.51175675,17.10838705492855,5.732860565464527,1.888373068773858,194.84276913364968,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.06187309538579,98.31232156835992,0.0,0.0,0.0,86.1795874314367,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,86.1795874314367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,86.1795874314367,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,21.660350265969647,0.0,0.0,41.00631640069702,0.0,0.0,0.0,0.0,34,0,0,0,0,0,9,0,9,0,0,0,0,0,0,0,9,9.78779999999999,148.86199999999977,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C6C=CC7=CC8=CC=CC=C8C9=C7C6=C5C=C9)C=C3 -310,2.3665524481397497,2.3665524481397497,1.3774979528848577,1.3774979528848577,0.137212754462111,522.6060000000002,504.46200000000044,522.140850576,186,0,-4.759516543930459e-05,-0.06098871132824586,0.06098871132824586,4.759516543930459e-05,0.14285714285714285,0.2619047619047619,0.38095238095238093,14.320199238385106,9.733714303996653,2.3013113414592063,-2.285102341295197,2.593280752451863,-1.9946961361627569,6.605415881420331,1.8086849136910381,3.0552870072761813,1.644980755971768,2515.0242619207074,26.584328521908873,22.392304845413268,22.392304845413268,20.898979485566343,14.964101615137759,14.964101615137759,12.618802153516999,12.618802153516999,11.127776749732561,11.127776749732561,9.87328945162477,9.87328945162477,-5.459999999999996,35817374009.259254,19.588620204406244,5.932498033723636,1.7145281752530284,237.48552678113273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,109.19460723230902,129.26938114715503,0.0,0.0,0.0,129.26938114715503,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,129.26938114715503,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,129.26938114715503,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,33.948614575459814,0.0,0.0,42.051385424540186,0.0,0.0,0.0,0.0,42,0,0,0,0,0,13,0,13,0,0,0,0,0,0,0,13,12.151799999999987,183.62999999999977,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C3C=CC=C4C3=C5C6=C2C(=C1)C7=C8C6=C9C1=C(C8=CC=C7)C=CC=C1C1=CC=CC2=C1C9=C5C1=C4C=CC=C21 -311,2.341198034769463,2.341198034769463,1.307977135298564,1.307977135298564,0.19125642189648584,352.43600000000004,336.3080000000001,352.125200512,128,0,-0.0007856883233823916,-0.061628633577718306,0.061628633577718306,0.0007856883233823916,0.2857142857142857,0.6785714285714286,1.1785714285714286,14.193404292850168,9.848983970827742,2.1668319035000048,-2.1779102167250874,2.4536380342187227,-1.8945982335805,6.416682710300687,1.7854254669153433,2.7522242636771517,2.0202373524543873,1573.7442969559254,18.241911729260273,15.237604307034017,15.237604307034017,13.89897948556636,9.79743494847109,9.79743494847109,7.752776749732571,7.752776749732571,6.315811135467755,6.315811135467755,5.21264164615837,5.21264164615837,-3.639999999999998,8828474.90405302,14.42179860123837,4.993946120938839,1.6614429808001245,161.50041519004373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.92913895846256,76.76742471050076,0.0,0.0,0.0,64.63469057357754,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,64.63469057357754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.63469057357754,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,16.20814058956916,0.0,0.0,35.79185941043084,0.0,0.0,0.0,0.0,28,0,0,0,0,0,7,0,7,0,0,0,0,0,0,0,7,8.043600000000003,122.66400000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C5=C6C4=CC=CC6=CC7=CC=CC=C75 -312,2.399505385487528,2.399505385487528,1.3051803036029228,1.3051803036029228,0.1757037973241856,400.48000000000013,384.3520000000002,400.125200512,144,0,-0.0007404545745514449,-0.061629346961355386,0.061629346961355386,0.0007404545745514449,0.25,0.59375,1.0,14.23902196906566,9.8062863603253,2.2145614404971155,-2.2183619463612665,2.502438551190953,-1.9332911684321565,6.476708198077985,1.7943923783880238,2.8559545154350423,1.7677304087461676,2011.0031420619143,20.55131280601877,17.237604307034015,17.237604307034015,15.865305980755148,11.285468820183677,11.285468820183677,9.310326660002692,9.310326660002692,7.846046059582193,7.846046059582193,6.51869579039257,6.51869579039257,-4.1599999999999975,99142153.39207903,15.613427535076536,5.004772727272728,1.599508482803255,182.82179401378528,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.92913895846256,98.31232156835993,0.0,0.0,0.0,86.1795874314367,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,86.1795874314367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,86.1795874314367,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,22.00083106107457,0.0,0.0,36.6658356055921,0.0,0.0,0.0,0.0,32,0,0,0,0,0,9,0,9,0,0,0,0,0,0,0,9,9.225599999999995,140.04799999999986,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C=C3C4=C5C6=C(C=CC7=C6C8=C(C=C7)C=CC9=C8C5=C(C3=CC2=C1)C=C9)C=C4 -313,2.3496296296296295,2.3496296296296295,1.345013122532964,1.345013122532964,0.1834390791686475,376.4580000000001,360.33000000000015,376.125200512,136,0,-0.0007408606471323736,-0.06160705597274026,0.06160705597274026,0.0007408606471323736,0.2,0.4666666666666667,0.8333333333333334,14.227998484928955,9.816147943552902,2.203357728516739,-2.2087125775873058,2.491740333149914,-1.9232994519048345,6.467093678495236,1.7909440281557532,2.826547933064441,1.9080012113899527,1795.1077057218847,19.396612267639522,16.23760430703402,16.23760430703402,14.915816237971969,10.553418012614797,10.553418012614797,8.458118550994051,8.458118550994051,7.139244289341335,7.139244289341335,6.017698613035285,6.017698613035285,-3.8999999999999977,31638613.79681312,15.00831591533484,4.980962549670119,1.5495451976754415,172.1611046019145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.06187309538579,75.40713900250712,0.0,0.0,0.0,75.40713900250712,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,75.40713900250712,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,75.40713900250712,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,19.22753359368439,0.0,0.0,36.105799739648944,0.0,0.0,0.0,0.0,30,0,0,0,0,0,8,0,8,0,0,0,0,0,0,0,8,8.634599999999999,131.356,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C3=C4C5=C(C2=C1)C=CC=C5C6=CC=CC7=C6C4=C(C=C3)C8=CC=CC=C78 -314,2.4055990173847315,2.4055990173847315,1.3127474384815656,1.3127474384815656,0.1834390791686475,376.4580000000001,360.33000000000015,376.125200512,136,0,-0.0007631124227331519,-0.06162863642700671,0.06162863642700671,0.0007631124227331519,0.26666666666666666,0.8,1.5666666666666667,14.221230261776252,9.82281795259794,2.195778650419402,-2.202849419682342,2.4833026401347422,-1.9183408300899096,6.4508889114076675,1.790873939421018,2.818747604824376,1.8757505415498732,1932.3577057218836,19.396612267639522,16.23760430703402,16.23760430703402,14.898979485566361,10.54743494847109,10.54743494847109,8.493339361894916,8.493339361894916,7.118642351819049,7.118642351819049,5.9380867962634944,5.9380867962634944,-3.8999999999999977,30748432.272121318,15.00831591533484,4.980962549670119,1.5841321949591094,172.1611046019145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,90.99550602692418,81.47350607096872,0.0,0.0,0.0,75.40713900250712,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,75.40713900250712,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,75.40713900250712,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,19.15460637650122,0.0,0.0,36.178726956832115,0.0,0.0,0.0,0.0,30,0,0,0,0,0,8,0,8,0,0,0,0,0,0,0,8,8.634599999999999,131.35599999999997,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C3=C4C(=CC2=C1)C5=CC=CC6=C5C7=C(C=CC(=C47)C=C3)C8=CC=CC=C68 -315,2.3722222222222222,2.3722222222222222,1.3060745289596303,1.3060745289596303,0.16713738838021722,426.51800000000014,408.37400000000025,426.140850576,154,0,-0.0007846696569005359,-0.06162863921924343,0.06162863921924343,0.0007846696569005359,0.23529411764705882,0.7352941176470589,1.6470588235294117,14.224512397336909,9.822545348969348,2.1988809791478747,-2.20321624308156,2.486256953420634,-1.9187871914483172,6.452777096631977,1.7915732201131795,2.9018198985589243,1.7056103994493907,2266.2307084653435,21.965526368391867,18.39230484541327,18.39230484541327,16.882142733160748,11.958118550994051,11.958118550994051,9.657014496489724,9.657014496489724,8.096544648260835,8.096544648260835,6.77339658578312,6.77339658578312,-4.419999999999997,274506405.1929955,17.10838705492855,5.732860565464527,1.851734958484438,194.84276913364965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,103.12824016384741,92.2459544998983,0.0,0.0,0.0,86.1795874314367,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,86.1795874314367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,86.1795874314367,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,21.742670831953845,0.0,0.0,40.92399583471283,0.0,0.0,0.0,0.0,34,0,0,0,0,0,9,0,9,0,0,0,0,0,0,0,9,9.78779999999999,148.86199999999977,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C6C=CC7=C8C6=C5C9=CC=CC=C9C8=CC=C7)C=C3 -316,2.383796296296296,2.383796296296296,1.3060745289596303,1.3060745289596303,0.16713738838021722,426.51800000000014,408.37400000000025,426.140850576,154,0,-0.000784669656872145,-0.06162863921924343,0.06162863921924343,0.000784669656872145,0.23529411764705882,0.7352941176470589,1.6470588235294117,14.22456574997544,9.822492357172138,2.1989419267126302,-2.203261386393663,2.486320533901211,-1.9188273134448128,6.452855247913503,1.79157273496428,2.901496556624016,1.7058694622841506,2266.2307084653435,21.965526368391867,18.392304845413268,18.392304845413268,16.882142733160748,11.958118550994051,11.958118550994051,9.657014496489724,9.657014496489724,8.096544648260835,8.096544648260835,6.773396585783122,6.773396585783122,-4.419999999999997,274430972.1566844,17.10838705492855,5.732860565464527,1.851734958484438,194.84276913364965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,103.12824016384741,92.2459544998983,0.0,0.0,0.0,86.1795874314367,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,86.1795874314367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,86.1795874314367,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,21.74267083195384,0.0,0.0,40.923995834712834,0.0,0.0,0.0,0.0,34,0,0,0,0,0,9,0,9,0,0,0,0,0,0,0,9,9.78779999999999,148.8619999999998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C6C=CC7=C8C6=C(C(=C54)C=C3)C9=CC=CC=C9C8=CC=C7 -317,2.34198790627362,2.34198790627362,1.3131868706823615,1.3131868706823615,0.16713738838021722,426.51800000000014,408.37400000000025,426.140850576,154,0,-0.0013439053771030181,-0.06101065725566787,0.06101065725566787,0.0013439053771030181,0.20588235294117646,0.4411764705882353,0.8235294117647058,14.22994971248014,9.817464436706654,2.20532024101596,-2.2073142417208453,2.493807773246433,-1.921797169910264,6.470774036830168,1.793142691612943,2.8958431119567485,1.7756879110780155,2091.4807084653444,21.965526368391867,18.392304845413268,18.392304845413268,16.898979485566358,11.964101615137757,11.964101615137757,9.624785217660712,9.624785217660712,8.096010262525645,8.096010262525645,6.885255579912197,6.885255579912197,-4.419999999999997,275888316.9473234,17.10838705492855,5.732860565464527,1.8161528714388295,194.8427691336497,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,109.19460723230902,86.1795874314367,0.0,0.0,0.0,86.1795874314367,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,86.1795874314367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,86.1795874314367,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,21.800522561386565,0.0,0.0,40.86614410528011,0.0,0.0,0.0,0.0,34,0,0,0,0,0,9,0,9,0,0,0,0,0,0,0,9,9.787799999999992,148.86199999999977,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C3C(=C1)C4=C5C(=CC=C4)C6=C7C(=C5C3=CC=C2)C=CC=C7C8=CC=CC9=C8C6=CC=C9 -318,2.3669444444444445,2.3669444444444445,1.2958475056689345,1.2958475056689345,0.20049590860806274,328.41400000000004,312.28600000000006,328.125200512,120,0,-0.002013576977697178,-0.06162934696131712,0.06162934696131712,0.002013576977697178,0.3076923076923077,0.8461538461538461,1.5769230769230769,14.144581848602229,9.89608225083907,2.113637518592971,-2.1351366748094143,2.3969071522336463,-1.8557990348237459,6.321994733047955,1.778725712966239,2.7190798858287826,2.026660411479295,1442.6328647108776,17.087211190881025,14.237604307034017,14.237604307034017,12.898979485566361,9.04743494847109,9.04743494847109,6.999785217660716,6.999785217660716,5.591630355587514,5.591630355587514,4.408982645940136,4.408982645940136,-3.379999999999998,2681243.889217475,13.859789404250613,5.060647887181274,1.788452500959618,150.839725778173,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.92913895846256,65.99497628157118,0.0,0.0,0.0,53.86224214464796,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,97.06187309538579,0.0,53.86224214464796,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.86224214464796,0.0,0.0,97.06187309538579,0.0,0.0,0.0,0.0,13.253782018980434,0.0,0.0,35.41288464768623,0.0,0.0,0.0,0.0,26,0,0,0,0,0,6,0,6,0,0,0,0,0,0,0,6,7.452600000000004,113.97200000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=CC3=C2C4=CC5=CC=CC=C5C=C4C6=CC=CC=C36 -319,2.426496651129588,2.426496651129588,1.29166197891209,1.29166197891209,0.1585116413965499,452.5560000000002,432.3960000000003,452.15650064,164,0,-0.001990984949921202,-0.061629349742713495,0.061629349742713495,0.001990984949921202,0.2222222222222222,0.5555555555555556,0.9722222222222222,14.195477401174571,9.851589223039037,2.166671187693895,-2.177186951688116,2.4512869563616895,-1.8955346358633305,6.3877725729745745,1.786759351822653,2.9314167918992244,1.5735880592374458,2185.1925495206488,23.379739930764963,19.54700538379252,19.54700538379252,17.831632475943927,12.606836025229596,12.606836025229596,10.1455111598244,10.1455111598244,8.263674106549596,8.263674106549596,6.684098086834354,6.684098086834354,-4.679999999999997,689536816.2002516,18.623149471845384,6.500927407399134,2.290657202541923,206.86374425351408,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.92913895846256,122.57778984220637,0.0,0.0,0.0,86.1795874314367,0.0,0.0,0.0,0.0,0.0,121.32734136923226,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,121.32734136923226,0.0,86.1795874314367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,86.1795874314367,0.0,0.0,121.32734136923226,0.0,0.0,0.0,0.0,21.258422373620505,0.0,0.0,45.40824429304615,0.0,0.0,0.0,0.0,36,0,0,0,0,0,9,0,9,0,0,0,0,0,0,0,9,10.349999999999987,157.67599999999973,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C=C3C4=C5C(=CC=C4)C6=CC7=CC8=CC=CC=C8C=C7C9=C6C(=CC=C9)C5=CC3=CC2=C1 -320,2.1782407407407405,2.1782407407407405,1.300925925925926,1.300925925925926,0.48789907806936944,178.23399999999998,168.15399999999997,178.07825032,66,0,-0.0038857301658272838,-0.06162898992395949,0.06162898992395949,0.0038857301658272838,0.42857142857142855,0.7857142857142857,1.2142857142857142,14.018077727327867,10.181330266954458,1.9778410328442582,-1.8520576472768222,2.251890272657643,-1.5684313892922481,6.0985983593087365,1.8828704484978491,2.3679434185695256,2.7455900548759833,543.5090985891403,9.380468888623982,7.77350269189626,7.77350269189626,6.949489742783179,4.8153841409022125,4.8153841409022125,3.510825762703941,3.510825762703941,2.633831407989372,2.633831407989372,1.9831195790392586,1.9831195790392586,-1.8199999999999994,3012.0240284204365,7.571439103526888,2.8450836230123144,1.0075406225733212,82.7947321829674,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.6636706846161,21.544896857859182,0.0,0.0,0.0,21.544896857859182,0.0,0.0,0.0,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.6636706846161,0.0,21.544896857859182,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.544896857859182,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,5.2938888888888895,0.0,0.0,21.37277777777778,0.0,0.0,0.0,0.0,14,0,0,0,0,0,3,0,3,0,0,0,0,0,0,0,3,3.993000000000003,61.45400000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C=CC3=C2C(=C1)C=CC=C3 -321,2.25,2.25,1.2800925925925928,1.2800925925925928,0.4528444157621537,141.17299999999997,134.117,141.057849224,52,0,0.04626272663991518,-0.31050144919679545,0.31050144919679545,0.04626272663991518,0.6363636363636364,1.0909090909090908,1.6363636363636365,14.893246425287153,10.339467854754501,1.98990527766445,-1.925132830392164,2.177441517246363,-1.7770650766804037,5.734264308665255,1.349113712682457,2.6032267353336147,2.8274821356241207,441.608375462201,7.2591485450643365,5.98866547982734,5.98866547982734,5.449489742783178,3.7362045341521486,3.7362045341521486,2.8024569555963277,2.8024569555963277,2.1582772903276095,2.1582772903276095,1.647905076022412,1.647905076022412,-1.4999999999999996,937.1616247201013,5.189981096408317,1.5612244897959184,0.5113919544321822,64.21025292658013,4.400694606261793,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.06636706846161,36.39820241076966,16.550102152848787,0.0,0.0,16.550102152848787,0.0,4.400694606261793,0.0,0.0,0.0,42.46456947923127,0.0,0.0,0.0,0.0,0.0,0.0,4.400694606261793,0.0,0.0,0.0,42.46456947923127,0.0,16.550102152848787,0.0,4.41,0.0,0.0,0.0,0.0,0.0,0.0,16.550102152848787,0.0,0.0,46.86526408549307,0.0,2.25,0.0,0.0,0.0,3.847777777777778,0.0,14.902222222222223,0.0,0.0,0.0,0.0,11,0,1,0,0,0,0,3,3,1,0,1,0,0,0,0,3,2.5303000000000004,46.08900000000001,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=CC=C3N2C(=C1)C=C3 -322,2.426933631477282,2.426933631477282,1.281700455439078,1.281700455439078,0.1355980866286486,528.6540000000002,504.46200000000044,528.187800768,192,0,-0.009233395844148576,-0.0616293497741078,0.0616293497741078,0.009233395844148576,0.16666666666666666,0.3333333333333333,0.5,14.169937019856416,9.880665459399744,2.137311282043611,-2.1516290064291894,2.4178496221307246,-1.87359311441552,6.308738791841955,1.7845475758753668,3.0298334149789445,1.4316231034027003,2255.0897721367423,27.3628675938904,22.856406460551025,22.856406460551025,20.747448713915883,14.660254037844393,14.660254037844393,11.83290376865475,11.83290376865475,9.394122784958112,9.394122784958112,7.313086796263496,7.313086796263496,-5.459999999999996,15174311265.497456,22.25447417984624,8.057623810454466,3.123109198493816,241.56638390511367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,72.79640482153933,169.74844068190558,0.0,0.0,0.0,96.95203586036628,0.0,0.0,0.0,0.0,0.0,145.59280964307868,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,145.59280964307868,0.0,96.95203586036628,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,96.95203586036628,0.0,0.0,145.59280964307868,0.0,0.0,0.0,0.0,23.288650095356726,0.0,0.0,54.71134990464328,0.0,0.0,0.0,0.0,42,0,0,0,0,0,10,0,10,0,0,0,0,0,0,0,10,12.065399999999984,183.99599999999967,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C=C3C=C4C(=CC3=CC2=C1)C5=CC6=CC7=CC=CC=C7C=C6C=C5C8=CC9=CC1=CC=CC=C1C=C9C=C48 -323,5.121611866969009,5.121611866969009,0.9413279478458052,0.9413279478458052,0.24314905482884153,330.39000000000004,316.278,330.115698448,120,0,0.09792883347521496,-0.2437967933532778,0.2437967933532778,0.09792883347521496,0.38461538461538464,0.9230769230769231,1.6153846153846154,14.81019450603157,9.989170076607714,2.123209268165513,-2.105741312806827,2.3451736214439287,-1.9174912245542515,6.240266877630226,1.4305661073751217,2.7260164401371534,1.949881393092021,1482.0698598717286,17.08721119088102,13.977330959654681,13.977330959654681,12.89897948556636,8.787161601091752,8.787161601091752,6.666418947994023,6.666418947994023,5.213998733491981,5.213998733491981,4.014026020167781,4.014026020167781,-3.5199999999999987,2713550.3669564063,13.735086668827826,4.992581527232489,1.758433042120826,149.279021740066,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.967957041894417,0.0,0.0,78.86277189000094,22.225039711856,16.158672643394386,22.066802870465047,0.0,54.38414815725382,0.0,9.967957041894417,0.0,0.0,0.0,84.92913895846256,0.0,0.0,0.0,0.0,0.0,0.0,9.967957041894417,0.0,0.0,0.0,84.92913895846256,0.0,54.38414815725382,0.0,25.78,0.0,0.0,0.0,0.0,0.0,38.22547551385943,16.158672643394386,0.0,0.0,84.92913895846256,9.967957041894417,0.0,0.0,10.165205971277398,7.108521405475772,3.859169028722601,0.0,29.533770261190895,0.0,0.0,0.0,0.0,26,0,2,0,0,0,5,1,6,2,0,2,0,0,0,0,6,6.242600000000003,109.56200000000004,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=CC3=C2N=C4C5=CC=CC=C5C6=CC=CC=C6C4=N3 -324,2.3290740740740743,2.3290740740740743,0.08207037037037035,0.08207037037037035,0.6057291678185295,229.73599999999996,223.688,231.953174592,44,0,,,,,1.0,1.8888888888888888,2.7777777777777777,,,,,,,,,2.3327430273186147,2.9546597902851044,278.54542122074673,6.104448006685085,4.872349905601618,7.202714402663586,4.4663264951887856,2.88918514274522,5.399803960964878,1.9584266445180731,4.6632425041595615,1.3616201795100742,3.9242739381512246,0.9061770331846327,3.1625140362632305,-0.2503896103896106,254.268989977729,5.528075055574257,2.171918132614925,0.913160849336217,63.73878798662035,0.0,0.0,0.0,0.0,0.0,63.63337913950999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.21930606013232,0.0,0.0,0.0,0.0,0.0,34.414073079377665,0.0,0.0,0.0,0.0,0.0,0.0,20.430986962594716,0.0,0.0,0.0,34.414073079377665,0.0,8.7883190975376,0.0,0.0,0.0,0.0,0.0,20.430986962594716,0.0,0.0,5.386224214464796,3.4020948830728046,0.0,34.414073079377665,0.0,3.9150925925925932,0.08207037037037035,0.0,1.4443518518518519,0.0,0.0,10.871818518518518,0.0,0.0,0.0,0.0,9,0,0,0,0,0,1,1,2,0,0,1,0,0,0,0,2,1.8967999999999996,40.88800000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=C[Te]2 -325,3.7205555555555554,3.7205555555555554,0.7754629629629631,0.7754629629629631,0.4957398109244892,120.11499999999998,116.083,120.04359612799999,44,0,0.17869741064001013,-0.20070158682272615,0.20070158682272615,0.17869741064001013,1.3333333333333333,2.3333333333333335,3.2222222222222223,15.506625774569276,10.485454454932766,1.8835009816173676,-1.8180334201871242,1.910469913969713,-1.8262924529210405,5.3255955988566726,0.823167222304294,2.3327430273186147,2.9546597902851044,282.93578074630994,6.104448006685086,4.598255458758335,4.598255458758335,4.4663264951887856,2.5940876198419325,2.5940876198419325,1.6822918712850534,1.6822918712850534,1.1019418131313778,1.1019418131313778,0.6892696318492243,0.6892696318492243,-1.4499999999999997,254.268989977729,4.430954823706441,1.51238826108956,0.5607939330652084,51.11386816276305,0.0,0.0,5.647177220767728,0.0,0.0,0.0,0.0,4.5153978936156225,0.0,5.098681808301038,6.06636706846161,22.559504328232954,6.196843571613076,0.0,0.0,5.647177220767728,0.0,20.040849893226394,0.0,0.0,0.0,24.395944776997908,0.0,0.0,0.0,0.0,0.0,0.0,20.040849893226394,0.0,0.0,0.0,24.395944776997908,0.0,5.647177220767728,0.0,43.08,0.0,0.0,0.0,0.0,0.0,5.647177220767728,0.0,10.712241465228699,18.19910120538483,15.525451999610773,0.0,1.6111111111111112,0.0,0.0,10.859074074074073,0.7754629629629631,0.0,5.620092592592593,1.800925925925926,0.0,0.0,0.0,9,0,4,0,0,0,0,2,2,4,0,4,0,0,0,0,2,0.12429999999999986,30.781999999999996,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,C1=CC2=NN=NN2C=C1 -326,1.5601851851851851,1.5601851851851851,1.1840277777777777,1.1840277777777777,0.4493363057408926,110.2,96.08799999999998,110.109550448,46,0,-0.038574097054288714,-0.053021664448221546,0.053021664448221546,0.038574097054288714,0.625,1.125,1.375,14.3707312720589,9.656681380315893,2.3147860293190146,-2.399287618414002,2.4388473247265643,-2.280125633768562,4.830565759559948,0.11531493299958968,1.7241624844621197,1.9218146146471318,74.03910001730775,5.397341225498538,5.397341225498536,5.397341225498536,3.966326495188786,3.9663264951887856,3.9663264951887856,3.3819666303374882,3.3819666303374882,2.9747448713915885,2.9747448713915885,2.2112033724286837,2.2112033724286837,0.0,84.48396173864387,4.839506172839506,1.75,0.5859375,51.282183521547346,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.683286491704038,24.677455338174802,0.0,0.0,0.0,0.0,0.0,0.0,11.835812092322787,38.524929737556064,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.835812092322787,38.524929737556064,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.677455338174802,25.683286491704038,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.3680555555555554,0.0,9.29861111111111,0.0,0.0,1.0,8,0,0,2,0,2,0,0,0,0,0,0,0,2,0,2,2,2.5866000000000007,34.68199999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC2CCC2C1 -327,1.6203703703703705,1.6203703703703705,1.1944444444444442,1.1944444444444442,0.462670394315191,122.21099999999998,108.09899999999998,122.109550448,50,0,-0.035182572248845606,-0.04989814566770759,0.04989814566770759,0.035182572248845606,0.6666666666666666,1.1111111111111112,1.4444444444444444,14.577326171838918,9.709527137905745,2.5258859239810096,-2.344066299530491,2.6164227282296184,-2.242952248122033,5.0231777294237006,0.16066021145521237,2.6765135548587704,1.9341422393413161,114.97373660251155,5.844934982691241,5.844934982691241,5.844934982691241,4.449489742783179,4.449489742783179,4.449489742783179,4.238271330588271,4.238271330588271,3.9186387270046534,3.9186387270046534,3.3210568349387475,3.3210568349387475,0.0,460.36033143570853,4.760330578512397,1.356401384083045,0.5,56.641294482414715,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.77573229927562,0.0,0.0,0.0,0.0,0.0,0.0,23.671624184645573,32.10410811463005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.671624184645573,32.10410811463005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.671624184645573,32.10410811463005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.856481481481481,0.0,7.976851851851852,0.0,0.0,1.0,9,0,0,4,0,4,0,0,0,0,0,0,0,4,0,4,4,2.442500000000001,37.044999999999995,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2CCC1C3C2C3 -328,3.5277777777777777,3.5277777777777777,0.9212962962962962,0.9212962962962962,0.47328573387331613,97.161,86.073,97.08914935199999,40,0,0.007076175578561643,-0.3112295849879038,0.3112295849879038,0.007076175578561643,0.8571428571428571,1.2857142857142858,1.4285714285714286,15.011009706722325,10.011999999999995,2.2910467635858383,-2.0209627026655346,2.2638397851631087,-2.1729583742137755,4.901771919770867,0.5762453944233777,2.21611004477072,2.1190715162660227,62.24920506009684,4.690234444311989,4.483127663125441,4.483127663125441,3.4494897427831783,3.2103434310450782,3.2103434310450782,2.71521405516327,2.71521405516327,2.198584704241717,2.198584704241717,1.760079655385844,1.760079655385844,-0.04,97.50884196991169,3.9018954066816494,1.2206425488837975,0.47958522508025386,44.10216147636218,5.316788604006331,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.683286491704038,12.083681658295921,0.0,0.0,0.0,0.0,5.316788604006331,0.0,37.76696814999996,0.0,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,12.083681658295921,0.0,0.0,25.683286491704038,0.0,0.0,0.0,0.0,12.03,0.0,0.0,0.0,0.0,0.0,12.083681658295921,25.683286491704038,0.0,0.0,5.316788604006331,0.0,0.0,0.0,0.0,3.5277777777777777,0.0,0.0,1.8425925925925923,5.796296296296297,0.0,0.0,1.0,7,1,1,0,2,2,0,0,0,1,1,1,0,0,2,2,2,0.9008,29.179699999999986,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2CCC1N2 -329,5.092592592592593,5.092592592592593,0.2556584362139913,-0.8688271604938267,0.4392491467490581,120.04399999999998,115.00399999999999,119.99763065,40,0,0.33278742749365614,-0.3093954146009257,0.33278742749365614,0.3093954146009257,1.2857142857142858,2.0,2.142857142857143,31.172498897717784,10.418260280398291,2.356134736987657,-2.0183069925952615,2.512483866270954,-2.120491911875292,7.418061647403282,0.17946810858818102,2.21611004477072,2.1190715162660227,68.24920506009684,4.690234444311989,3.663522298454268,4.557949489454184,3.4494897427831783,2.177271668018034,3.2727167830283665,1.5425567440975658,2.716986629769739,0.9668122281437214,2.156866636664224,0.6167960110115406,1.7541629881696847,0.31000000000000005,97.50884196991169,4.21477162770559,1.3908913029712446,0.5724065992076225,42.55780479333989,13.571241485135452,6.103966387748303,0.0,0.0,0.0,8.60239248137637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.213763929025836,13.571241485135452,8.60239248137637,0.0,0.0,0.0,6.103966387748303,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,8.60239248137637,19.31773031677414,13.571241485135452,0.0,0.0,0.0,0.0,0.0,0.0,27.69,8.60239248137637,0.0,0.0,6.103966387748303,0.0,13.213763929025836,0.0,0.0,0.0,0.0,13.571241485135452,15.037037037037038,0.0,0.0,0.0,0.0,0.0,0.0,0.2556584362139913,1.4835390946502058,-0.8688271604938267,1.0,7,0,3,0,2,2,0,0,0,3,0,4,0,0,2,2,2,0.6588999999999999,23.696999999999992,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C2COP(O1)O2 -330,2.2314814814814814,2.2314814814814814,1.0879629629629628,1.0879629629629628,0.4641621185311171,114.213,104.13299999999998,114.05032132,40,0,0.005058648228835821,-0.155164763990798,0.155164763990798,0.005058648228835821,0.8571428571428571,1.2857142857142858,1.4285714285714286,32.1667709694353,10.011999999999992,2.308431672266482,-2.0242793866316138,2.448658822338236,-1.9806765190896882,8.005592471107102,0.5762453944233762,2.21611004477072,2.1190715162660227,62.24920506009684,4.690234444311989,4.391375953589304,5.20787253451703,3.4494897427831783,3.104397682646484,4.047206724228547,2.534800237723498,4.140299098032741,2.0061346145118413,3.7187440150134066,1.5765762363135702,3.2095693981690228,0.35,97.50884196991169,4.250713542973931,1.4108783403520346,0.5835101798006531,48.67540931811938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,0.0,0.0,25.683286491704038,10.499876059964349,0.0,0.0,11.761884949391115,0.0,0.0,0.0,36.18316255166839,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,10.499876059964349,0.0,0.0,25.683286491704038,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.499876059964349,25.683286491704038,0.0,0.0,11.761884949391115,0.0,0.0,2.2314814814814814,0.0,2.1759259259259256,0.0,0.0,0.0,6.092592592592593,0.0,0.0,1.0,7,0,0,0,2,2,0,0,0,1,0,1,0,0,2,2,2,2.0444,33.63499999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1CC2CCC1S2 -331,5.152777777777779,5.152777777777779,0.06134259259259278,-0.06134259259259278,0.4379826093860859,116.11599999999999,108.05199999999999,116.047344116,46,0,0.193977389385502,-0.31765017321962885,0.31765017321962885,0.193977389385502,1.0,1.625,2.125,17.28539421487684,10.177634712762215,2.3111371712855893,-2.119338790169316,2.2648985537682367,-2.168369745215235,4.592797742372199,-0.2898524761714282,2.1231991154262255,2.0345296110789395,79.67457204070747,5.397341225498537,4.500765753330483,4.500765753330483,3.9494897427831783,2.925972289176456,2.925972289176456,2.118553269397271,2.118553269397271,1.45341975127123,1.45341975127123,1.0220707967982667,1.0220707967982667,-0.12,133.76154427185222,4.730174498823146,1.6854280175492293,0.632428026361429,47.45728818261646,4.736862953800049,0.0,12.580053458670426,0.0,0.0,0.0,0.0,9.775141906512223,0.0,0.0,0.0,6.4208216229260096,12.841643245852019,0.0,14.512004860312274,0.0,0.0,0.0,0.0,31.842518327448456,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.580053458670426,14.512004860312274,0.0,19.26246486877803,0.0,0.0,0.0,0.0,27.69,0.0,0.0,0.0,12.580053458670426,0.0,19.26246486877803,0.0,0.0,0.0,0.0,14.512004860312274,5.152777777777779,0.0,9.50925925925926,0.0,0.0,0.0,0.0,3.0046296296296293,0.0,0.0,1.0,8,0,3,0,2,2,0,0,0,3,0,3,0,0,2,2,2,0.8009,24.681999999999988,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2OC(C1)OO2 -332,2.517361111111111,2.517361111111111,1.25,1.25,0.43380985778601105,112.176,100.07999999999998,112.10004838399999,46,0,0.050675226007302766,-0.2891694292496631,0.2891694292496631,0.050675226007302766,0.75,1.375,1.875,15.385342088235184,10.339598430553044,2.2221206400343014,-2.2291365462254973,2.10369324854609,-2.332188661109207,4.753844356335,0.19061633922234392,2.1231991154262255,2.0345296110789395,78.52932501298082,5.397341225498537,5.1370678781192005,5.1370678781192005,3.9494897427831783,3.3973665961010275,3.3973665961010275,2.7310427243303717,2.7310427243303717,2.0811388300841887,2.0811388300841887,1.5900592087924477,1.5900592087924477,-0.08,133.76154427185222,4.7665885097226965,1.706856447907752,0.6437455886263826,50.07196663316087,0.0,0.0,0.0,0.0,0.0,0.0,9.799819461700956,0.0,0.0,0.0,0.0,6.4208216229260096,26.1790256236503,6.6686911888991425,0.0,0.0,0.0,9.799819461700956,0.0,6.4208216229260096,32.84771681254944,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.6475362742504,0.0,0.0,6.4208216229260096,0.0,0.0,0.0,0.0,6.48,0.0,0.0,0.0,0.0,0.0,0.0,39.26853843547545,0.0,0.0,9.799819461700956,0.0,0.0,0.0,5.034722222222222,0.0,0.0,0.0,0.0,1.3888888888888888,6.576388888888889,0.0,1.0,8,0,2,0,2,2,0,0,0,2,0,2,0,0,2,2,2,-0.034800000000000164,32.62999999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CN2CCN(C1)C2 -333,1.5,1.5,1.5,1.5,0.4903272089280697,182.35099999999997,156.14299999999997,182.203450832,78,0,-0.0533059727891157,-0.0533059727891157,0.0533059727891157,0.0533059727891157,0.15384615384615385,0.23076923076923078,0.3076923076923077,14.021000000000011,10.070058248782738,1.9566940272108853,-1.994247724006369,2.1540999999999966,-1.7968417512172534,4.513000000000001,0.5620582487827465,2.176334395452921,2.011904761904762,48.105716335834195,9.192388155425121,9.19238815542512,9.19238815542512,6.5,6.499999999999999,6.499999999999999,4.596194077712557,4.596194077712557,3.2499999999999996,3.2499999999999996,2.2980970388562785,2.2980970388562785,0.0,1138.2228888218776,11.076923076923077,8.591715976331361,7.100591715976331,84.11272524705964,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,83.47068109803816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,83.47068109803816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,83.47068109803816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,83.47068109803816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.5,0.0,0.0,1.0,13,0,0,1,0,1,0,0,0,0,0,0,0,1,0,1,1,5.071300000000004,60.02100000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCCCCCCCCCCC1 -334,1.5,1.5,1.5,1.5,0.43422172249887564,252.4859999999999,216.19799999999995,252.28170115199998,108,0,-0.0533059727891157,-0.0533059727891157,0.0533059727891157,0.0533059727891157,0.1111111111111111,0.16666666666666666,0.2222222222222222,14.02599999999999,10.012,1.9616940272108871,-2.052305972789125,2.1591000000000014,-1.8549000000000013,4.5179999999999945,0.5039999999999994,2.3892184207348484,2.0,75.05865002596161,12.72792206135786,12.727922061357859,12.727922061357859,9.0,8.999999999999998,8.999999999999998,6.363961030678927,6.363961030678927,4.499999999999999,4.499999999999999,3.1819805153394634,3.1819805153394634,0.0,13809.682471847424,16.055555555555557,13.432098765432098,11.11111111111111,115.9374358190427,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,115.57478921266822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,115.57478921266822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,115.57478921266822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,115.57478921266822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,0.0,0.0,1.0,18,0,0,1,0,1,0,0,0,0,0,0,0,1,0,1,1,7.021800000000007,83.10600000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCCCCCCCCCCCCCCCC1 -335,9.75,9.75,2.0,-2.5,0.4653379480384111,216.05299999999994,205.97299999999996,216.02848885910004,78,0,,,,,0.46153846153846156,0.5384615384615384,0.6153846153846154,,,,,,,,,2.853628292638795,1.7399999919e-07,164.53494668635346,9.778174593052025,7.029431637914713,8.590984450723543,6.414213562373096,3.7112978063425612,4.891720778281293,1.9959294687273248,2.219008441985729,1.1111111111111118,1.1111111111111118,0.6415002990995845,0.6415002990995845,-0.7257142857142855,1423.9605180267588,12.274285714285712,11.274285714285714,11.274285714285712,87.2189567969657,60.6636706846161,0.0,0.0,0.0,0.0,26.40867870755558,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.40867870755558,0.0,0.0,0.0,0.0,0.0,0.0,60.6636706846161,0.0,0.0,0.0,6.183743535414415,0.0,0.0,0.0,20.224935172141166,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,20.224935172141166,6.183743535414415,0.0,0.0,0.0,0.0,0.0,0.0,60.6636706846161,0.0,0.0,19.5,-2.5,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,13,0,0,0,0,0,2,0,2,0,0,3,0,0,0,0,2,3.648900000000002,46.28600000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1[CH-][CH-][CH-][CH-]1.F[Ti]F -336,11.817546296296296,11.817546296296296,0.26374999999999993,-3.8508873456790127,0.5781272026210458,162.53799999999998,156.48999999999998,162.005927152,56,0,0.40043633354085695,-0.3174730200579425,0.40043633354085695,0.3174730200579425,1.6666666666666667,2.111111111111111,2.2222222222222223,35.495779226311434,10.661188352082254,2.3914718579098464,-2.1379967382851817,2.247237566695427,-2.285892641035109,6.196167534136423,-0.2534642481565062,1.6503097444942738,3.7020861454013385,85.88193312083789,7.49156383156272,4.704563232876945,5.460492178895399,4.0040358447538855,2.3029814490893163,2.739417229561301,1.2955101438368577,1.6786852538413148,0.5908241461546754,0.8448684465606148,0.2554363572862008,0.318430436121072,0.03999999999999995,59.41115080179386,9.040000000000001,3.2693635790800246,2.9097957175282927,55.747495036186635,4.736862953800049,0.0,0.0,0.0,5.630857217554624,6.108589509681485,0.0,4.39041504767482,8.78083009534964,0.0,11.600939890232516,6.923737199690624,0.0,6.606881964512918,17.908108096824506,11.600939890232516,0.0,0.0,0.0,18.663183926926735,6.606881964512918,0.0,0.0,0.0,0.0,13.171245143024459,0.0,11.600939890232516,18.346328691749026,4.736862953800049,0.0,6.923737199690624,0.0,0.0,0.0,0.0,9.23,11.739446727236109,13.171245143024459,0.0,6.606881964512918,0.0,0.0,6.923737199690624,0.0,0.0,16.337802844032566,0.0,38.84223765432098,4.406527777777777,0.0,0.0,-2.7662500000000003,0.0,0.0,-3.8508873456790127,1.0628163580246914,0.0,1.0,9,0,1,0,0,0,0,0,0,1,0,5,3,0,0,0,0,2.1501,27.321999999999992,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(C(F)Cl)(F)F -337,2.377702664399093,2.377702664399093,1.346271101033006,1.346271101033006,0.15916708047374545,450.54000000000013,432.3960000000003,450.140850576,162,0,-0.0007178227016311592,-0.06160705595154629,0.06160705595154629,0.0007178227016311592,0.16666666666666666,0.3333333333333333,0.5,14.266145360091643,9.782021907506754,2.2438201827578923,-2.2403642608113414,2.533507293444134,-1.9529620838808228,6.522430943796948,1.7947820372604022,2.955689310788458,1.7449557495020853,2025.3152867691444,23.120226906771116,19.39230484541327,19.39230484541327,17.898979485566354,12.714101615137757,12.714101615137757,10.368802153517006,10.368802153517006,8.888247111984047,8.888247111984047,7.571259813876269,7.571259813876269,-4.679999999999997,964078699.9180539,17.710837585034017,5.751338303520333,1.7682399425676303,205.5034585455204,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,109.19460723230902,96.95203586036628,0.0,0.0,0.0,96.95203586036628,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,96.95203586036628,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,96.95203586036628,0.0,0.0,109.19460723230902,0.0,0.0,0.0,0.0,24.846109851347958,0.0,0.0,41.15389014865205,0.0,0.0,0.0,0.0,36,0,0,0,0,0,10,0,10,0,0,0,0,0,0,0,10,10.378799999999988,157.55399999999977,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C3=C4C5=C(C2=C1)C=CC6=C5C7=C(C=CC8=C7C4=C(C=C3)C9=CC=CC=C89)C1=CC=CC=C61 -338,3.5478040211084942,3.5478040211084942,1.1977855649708105,1.1977855649708105,0.2971215328078139,317.39099999999996,302.271,317.12044948000005,116,0,0.04708847087661485,-0.35449191344009845,0.35449191344009845,0.04708847087661485,0.44,1.12,1.96,14.69121948333048,9.970858327271593,2.0886778336051175,-2.0642628939962147,2.3487716989065026,-1.797995483482731,6.220206317379259,1.5515108339181,3.0352158397778344,1.8349376380382763,1436.6223382217465,16.380104409694475,13.582903768654765,13.582903768654765,12.365305980755146,8.624785217660715,8.624785217660715,6.778560172795779,6.778560172795779,5.307175326232888,5.307175326232888,4.115108127276128,4.115108127276128,-3.3199999999999985,1783262.1510496323,13.025328834832957,4.610471078429567,1.7795007228352817,144.04888619918728,4.9839785209472085,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.53093654769288,68.71554769755843,21.805849864162113,0.0,0.0,54.123195150950885,0.0,4.9839785209472085,0.0,0.0,0.0,84.92913895846256,0.0,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,84.92913895846256,0.0,54.123195150950885,0.0,15.79,0.0,0.0,0.0,0.0,0.0,0.0,54.123195150950885,0.0,0.0,89.91311747940976,0.0,0.0,0.0,3.5478040211084942,10.404175424927141,2.400414428244515,0.0,30.814272792386518,0.0,0.0,0.0,0.0,25,1,1,0,0,0,5,1,6,0,1,1,0,0,0,0,6,6.780700000000004,108.32270000000001,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C=C3C=C4C(=CC3=CC2=C1)C=CC5=C4C6=CC=CC=C6N5 -339,3.5478040211084942,3.5478040211084942,1.197314432200796,1.197314432200796,0.2971215328078139,317.39099999999996,302.271,317.12044948000005,116,0,0.047080736738920104,-0.3544924462469206,0.3544924462469206,0.047080736738920104,0.4,0.96,1.72,14.690419097821508,9.983945286023628,2.067600929482567,-2.05609691736808,2.3240955683509026,-1.7924407633169528,6.1390644608829925,1.5547572362959954,2.999394092982853,1.7601948172573392,1430.6223382217463,16.380104409694475,13.582903768654765,13.582903768654765,12.348469228349538,8.618802153517008,8.618802153517008,6.814243775318739,6.814243775318739,5.283119065016652,5.283119065016652,4.042075762703938,4.042075762703938,-3.3199999999999985,1712429.0725362354,13.025328834832957,4.610471078429567,1.8367341576362182,144.04888619918728,4.9839785209472085,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.46456947923127,74.78191476602005,21.805849864162113,0.0,0.0,54.12319515095089,0.0,4.9839785209472085,0.0,0.0,0.0,84.92913895846256,0.0,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,84.92913895846256,0.0,54.12319515095089,0.0,15.79,0.0,0.0,0.0,0.0,0.0,0.0,54.12319515095089,0.0,0.0,89.91311747940976,0.0,0.0,0.0,3.5478040211084942,10.332160962117223,2.399943295474501,0.0,30.88675838796645,0.0,0.0,0.0,0.0,25,1,1,0,0,0,5,1,6,0,1,1,0,0,0,0,6,6.780700000000003,108.32270000000001,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C=C3C=C4C=C5C(=CC4=CC3=CC2=C1)C6=CC=CC=C6N5 -340,13.037154903628117,13.037154903628117,0.006203703703704155,-0.740691609977324,0.7567519448804012,240.22999999999996,227.12599999999995,240.079787116,92,0,0.33860327845100757,-0.46237240226689724,0.46237240226689724,0.33860327845100757,1.0588235294117647,1.588235294117647,2.1176470588235294,19.142143986527113,10.0800056954745,2.192053957320883,-2.076137601627233,2.1393083304100076,-2.139703905404001,6.026461330741665,0.04781697179449945,2.290732593043561,3.114844004739886,428.5138472098505,12.836498814253964,9.657222004806654,9.657222004806654,8.095754112725151,5.235076520707645,5.235076520707645,3.1308460876379938,3.1308460876379938,1.9723056352377117,1.9723056352377117,1.2810444352319732,1.2810444352319732,-1.9100000000000001,5513.793351455852,13.15626905235255,5.981779674392064,3.271615613841982,98.33672586790414,9.473725907600098,5.817220841045895,0.0,0.0,0.0,11.938610575903699,0.0,13.979489415818463,0.0,0.0,0.0,32.046575604766076,0.0,24.340666912419827,23.45321532341856,11.938610575903699,0.0,0.0,0.0,13.847474399381248,13.213763929025836,35.14322502982472,0.0,0.0,0.0,4.39041504767482,0.0,0.0,25.152374504929536,9.473725907600098,5.817220841045895,34.56345175091888,18.19910120538483,0.0,0.0,0.0,52.60000000000001,17.755831416949594,13.979489415818463,0.0,24.340666912419827,0.0,12.13273413692322,6.06636706846161,13.847474399381248,0.0,0.0,9.473725907600098,22.543270266439908,0.0,23.06283163265306,0.0,-0.11388888888888826,-2.0215669879062714,3.262704081632653,0.0,3.599983229402872,0.0,0.3333333333333333,17,0,4,0,0,0,1,0,1,4,0,5,4,0,0,0,1,2.1791,58.31300000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)C1=C(C=C(C=C1)F)C(=O)OCC -341,13.170352943646595,13.170352943646595,0.2359953703703701,-0.9154908877131096,0.5497543396227174,254.18599999999998,248.13799999999995,254.046711072,92,0,0.1531095979417162,-0.2068969627327559,0.2068969627327559,0.1531095979417162,0.6111111111111112,1.0,1.3333333333333333,19.14821642829315,10.275417977246661,2.04524804269079,-1.9692336968917183,2.236244139900903,-1.800296147758572,5.412995933948671,0.5801013340804085,2.298332940091744,2.29772210560589,557.5215601128243,13.120955864630137,8.87038669817458,8.87038669817458,8.5585506480638,4.879210284943584,4.879210284943584,3.3914669984941703,3.3914669984941703,2.0849254394020234,2.0849254394020234,1.2324696380928388,1.2324696380928388,-2.2399999999999993,11227.356412348168,12.223086904266893,4.950286705438222,2.708582194788389,99.59741678175504,0.0,23.009214231458913,11.63444168209179,0.0,0.0,0.0,0.0,17.56166019069928,0.0,10.228500251258795,0.0,24.26546827384644,12.13273413692322,0.0,17.56166019069928,11.374772549367124,0.0,0.0,10.228500251258795,0.0,0.0,59.667085774953236,0.0,0.0,0.0,28.936432740066408,0.0,0.0,0.0,0.0,23.26888336418358,0.0,46.62670266202846,0.0,0.0,0.0,24.72,23.26888336418358,17.56166019069928,0.0,11.374772549367124,12.13273413692322,24.26546827384644,0.0,0.0,0.0,10.228500251258795,0.0,51.55135857562084,0.0,0.0,6.85702947845805,-0.4719907407407402,-3.3320692920061603,5.395671978668011,0.0,0.0,0.0,0.0,18,0,2,0,0,0,2,0,2,2,0,6,2,0,0,0,2,4.658400000000001,56.89200000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1F)F)N=NC2=C(C=C(C=C2)F)F -342,10.354166666666666,10.354166666666666,2.8125,-5.5,0.2668863553274283,121.00800000000002,121.00800000000002,120.9950901,44,0,0.5155843658042825,-0.1515773564264176,0.5155843658042825,0.1515773564264176,1.0,1.1428571428571428,1.1428571428571428,19.461728615646674,11.22871105102948,2.387989545343807,-2.01043629083493,2.2022670580574055,-2.2170125988156766,4.251489928670481,-0.3889598937386387,1.3143204867061786,3.5411969650799016,53.5907190016011,6.077350269189626,2.8370359605460944,2.8370359605460944,2.9433756729740645,1.1286152091552266,1.1286152091552266,0.7007504981499664,0.7007504981499664,0.1916629694999819,0.1916629694999819,0.0,0.0,-0.39,17.086166327180322,6.61,1.6082679567960443,2.32301247771836,35.19731785374414,0.0,5.344158002484223,0.0,0.0,0.0,6.30023330043004,0.0,0.0,13.171245143024459,0.0,8.962546229466872,0.0,0.0,0.0,22.13379137249133,0.0,0.0,5.344158002484223,0.0,6.30023330043004,0.0,0.0,0.0,0.0,0.0,22.13379137249133,0.0,0.0,11.644391302914263,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.24,11.644391302914263,22.13379137249133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.56249999999999,0.0,0.0,-2.8125,0.0,0.0,0.0,-5.5,0.0,0.0,1.0,7,0,1,0,0,0,0,0,0,1,0,6,0,0,0,0,0,1.5772,10.110000000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(N(F)F)(F)(F)F -343,12.404124149659864,12.404124149659864,0.09499999999999997,-0.48534722222222193,0.7593259656565853,240.30200000000002,224.17399999999995,240.115029752,92,0,0.3173105787601943,-0.46528188718143293,0.46528188718143293,0.3173105787601943,1.1666666666666667,1.7777777777777777,2.3333333333333335,16.534717541539493,9.914314513689032,2.6898035604016166,-2.157985125607563,2.6270708167741224,-2.264175736927632,5.897292540172446,-0.14639719459492248,3.1001054065733817,2.041275998635854,495.1583149682914,12.58757566981053,10.37445632320016,10.37445632320016,8.813732374408074,6.392064077957808,6.392064077957808,4.776879725144136,4.776879725144136,3.942006487225477,3.942006487225477,3.092498878407405,3.092498878407405,-1.8299999999999996,31497.070930785558,11.271230384229662,4.126159428584511,1.3820832325587533,106.96502322158673,4.736862953800049,5.41499046939678,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,54.635915769643574,12.487188691387619,11.835812092322787,6.606881964512918,9.53140013787187,5.969305287951849,0.0,0.0,11.835812092322787,12.338727669087405,6.606881964512918,60.19936726134057,0.0,0.0,0.0,0.0,0.0,0.0,12.576187252464766,14.94639060726865,11.835812092322787,12.487188691387619,54.635915769643574,0.0,0.0,0.0,26.3,5.41499046939678,4.794537184071822,0.0,17.805117380274638,6.606881964512918,5.563451491696996,0.0,0.0,49.407612755666435,12.152040213667762,4.736862953800049,5.308806689342404,0.0,12.404124149659864,0.0,0.5791435185185192,0.41231481481481436,9.982187972411186,8.27712112622827,2.2863017290249434,0.0,0.3125,18,0,2,2,0,2,1,0,1,2,0,2,3,1,0,1,3,2.8595000000000015,70.01300000000003,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,1,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)C1(C2C1C=CC=C2)C3=CC=CC=C3 -344,12.263425925925926,12.263425925925926,0.1485416666666668,-4.716087962962964,0.5795422845328131,270.00399999999996,266.97999999999996,268.92992509600003,76,0,0.4225379443337152,-0.25829596293791446,0.4225379443337152,0.25829596293791446,1.3571428571428572,1.9285714285714286,2.357142857142857,79.91873103451107,10.155976419582688,2.376572280169824,-2.064976723566017,2.368056323812953,-2.0815636169111498,9.103000277752544,-0.3876141460207519,2.0143750535018903,3.3771158134046155,377.6879236408014,10.930721420318147,6.50761887603347,8.093615415148173,6.320385770685808,3.3327179871511294,4.125716256708481,2.4163398573018724,3.3320153860935617,1.4606967449744568,1.9539483836914964,0.8945212963054537,1.2556065567629342,-1.1099999999999999,854.0950226848015,10.967579519006982,3.5642490939988947,2.2229461377237953,84.81347477081343,0.0,5.563451491696996,0.0,0.0,5.687386274683562,6.176298517443475,10.114318268765572,0.0,13.171245143024459,0.0,15.929943897949348,12.13273413692322,10.539086584294024,4.923311048817671,18.09455619184213,21.61733017263291,0.0,0.0,0.0,6.176298517443475,0.0,38.34959048167981,0.0,0.0,0.0,18.858631417708022,0.0,15.929943897949348,4.923311048817671,6.176298517443475,10.114318268765572,5.563451491696996,22.671820721217244,0.0,0.0,0.0,43.14,22.350447332641703,23.285563411790033,0.0,4.472719515832414,6.06636706846161,6.06636706846161,6.06636706846161,0.0,0.0,15.929943897949348,0.0,36.93881944444445,2.815280612244898,9.209720804988663,10.269975434618292,-2.196689814814815,0.0,2.6789814814814816,-4.716087962962964,0.0,0.0,0.14285714285714285,14,0,3,0,0,0,1,0,1,2,0,7,1,0,0,0,1,3.376100000000001,45.79839999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1Br)C(F)(F)F)[N+](=O)[O-] -345,12.363148148148149,12.363148148148149,0.0966666666666669,-0.48225308641975295,0.5176652627994291,164.994,161.97,163.959583676,48,0,0.14276671911884584,-0.20530463607043398,0.20530463607043398,0.14276671911884584,1.2222222222222223,1.8888888888888888,2.3333333333333335,35.49678646086454,10.345233971306515,1.9632401049511885,-1.908135778431941,2.174575491681278,-1.7291521339051685,6.325294766174579,0.6281547610551095,1.7965675742516067,3.1716780304409156,222.2978870500104,6.85337115112852,4.365944226596559,5.8778021186334675,4.198377302757662,2.304980581226426,3.0609095272448803,1.558430718868818,2.4020666260814085,0.8816474954669951,1.4232702724710438,0.4704998499972052,0.7468362577270599,-0.2700000000000001,104.20091930659319,6.84454753722795,2.544565286435565,1.5661448638068185,62.20347097618655,0.0,5.817220841045895,0.0,0.0,0.0,0.0,0.0,4.39041504767482,0.0,0.0,23.20187978046503,18.19910120538483,5.022633313741326,5.022633313741326,4.39041504767482,23.20187978046503,0.0,0.0,0.0,0.0,0.0,34.06158867391338,0.0,0.0,0.0,4.39041504767482,0.0,23.20187978046503,0.0,0.0,5.817220841045895,0.0,18.19910120538483,10.045266627482652,0.0,0.0,0.0,5.817220841045895,4.39041504767482,0.0,5.022633313741326,5.022633313741326,0.0,18.19910120538483,0.0,0.0,0.0,23.20187978046503,12.363148148148149,10.765308641975306,0.0,0.454907407407408,0.0,-0.48225308641975295,4.121111111111111,0.0,0.0,0.0,0.0,9,0,0,0,0,0,1,0,1,0,0,3,0,0,0,0,1,3.1325000000000003,36.42,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1Cl)F)Cl -346,11.802050736961451,11.802050736961451,0.13696759259259284,-4.842374929138322,0.7459480737549072,203.16299999999995,195.09899999999996,203.055798536,76,0,0.4710324244785467,-0.3182583205379965,0.4710324244785467,0.3182583205379965,1.2142857142857142,1.7142857142857142,2.142857142857143,19.41335798581633,10.203756314949429,2.380559398447166,-2.06987613286768,2.177070922557498,-2.2934904445250033,5.943471487190251,-0.1669186063772175,2.0698545203401886,2.70545776892642,328.90545779319825,10.767584713501616,7.351542786250047,7.351542786250047,6.392865415757243,3.8424380597916903,3.8424380597916903,2.817908618059006,2.817908618059006,1.5668996395818358,1.5668996395818358,0.8388572216111322,0.8388572216111322,-1.52,976.971333600569,10.560128205128207,3.691990030171849,2.757871479170181,78.7342199551173,5.316788604006331,0.0,0.0,0.0,0.0,12.08347824679498,4.794537184071822,0.0,13.171245143024459,0.0,17.696185628620217,19.056471336613843,5.687386274683562,0.0,17.96578232709628,11.594566004035068,0.0,0.0,0.0,13.100035717134098,5.316788604006331,29.828919765543436,0.0,0.0,5.316788604006331,18.858631417708022,0.0,0.0,12.08347824679498,4.794537184071822,6.923737199690624,5.563451491696996,24.26546827384644,0.0,0.0,0.0,29.1,12.08347824679498,17.96578232709628,0.0,5.687386274683562,0.0,5.563451491696996,12.13273413692322,24.373259940620173,0.0,0.0,0.0,35.40615221088436,0.0,10.482801870748299,1.7451388888888888,1.0490117157974304,-1.957080498866213,6.065398715041573,-4.842374929138322,1.800952026643991,0.0,0.2222222222222222,14,1,2,0,0,0,1,0,1,1,1,5,1,0,0,0,1,2.49582,45.86370000000001,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,3,0,1,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC=C(C=C1)NC(=O)C(F)(F)F -347,11.74537037037037,11.74537037037037,1.590277777777777,-2.458333333333333,0.6996868340626794,235.834,234.826,233.832731692,42,0,0.3637098498508185,-0.4775405844088384,0.4775405844088384,0.3637098498508185,1.7142857142857142,1.8571428571428572,1.8571428571428572,79.93446039865087,10.789751669400786,2.301818464217356,-1.982840476309255,2.2657020186559342,-2.1623323926371865,9.253272029558472,-0.13968936669235532,1.3143204867061786,3.7911184170869663,86.18080946738405,6.077350269189626,2.989355304991503,6.161348383220911,2.943375672974064,1.2446776524957515,2.8306741916104556,0.8029116334511175,4.052503106252274,0.24250065068084636,0.9208804459224254,0.0,0.0,0.35999999999999993,17.086166327180322,7.36,2.0856191102344956,2.988930817610063,55.960579608674884,5.106527394840706,0.0,0.0,0.0,0.0,9.456601154968364,0.0,9.184952231746642,0.0,0.0,0.0,31.859887795898697,0.0,0.0,14.291479626587348,37.82919308385055,0.0,0.0,0.0,3.487295867016514,0.0,0.0,0.0,0.0,0.0,4.39041504767482,0.0,31.859887795898697,14.56312854980907,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,37.3,9.456601154968364,9.184952231746642,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.859887795898697,5.106527394840706,9.287037037037038,4.386574074074074,9.552083333333334,7.78125,0.0,-1.590277777777777,0.0,0.0,0.0,0.0,0.5,7,1,2,0,0,0,0,0,0,1,1,5,1,0,0,0,0,1.4841000000000002,29.328799999999998,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(=O)(C(F)(Br)Br)O -348,11.081574074074075,11.081574074074075,0.383240740740741,-3.8633333333333333,0.36653864275094616,227.926,226.91799999999998,227.905910912,44,0,0.35504713637529384,-0.20257737591482985,0.35504713637529384,0.20257737591482985,1.2857142857142858,1.4285714285714286,1.4285714285714286,126.91270567810018,10.764247683815563,2.359134855395102,-2.027060648953501,2.289041867978639,-2.1571971316215808,14.109846507942045,-0.042110589801514046,1.3143204867061786,3.541196965079901,55.20035947603792,6.077350269189626,2.9671726342357623,5.124670925412083,2.943375672974064,1.2920576245806386,2.3708067701688,0.8423090497599275,2.280582863996098,0.24743582965269678,0.7182405549409525,0.0,0.0,0.45,17.086166327180322,7.45,2.1453052826068704,3.0701550387596903,51.028172874974736,0.0,0.0,0.0,0.0,0.0,10.354704692322168,0.0,8.78083009534964,8.78083009534964,0.0,0.0,0.0,22.590870627068057,0.0,17.56166019069928,22.590870627068057,0.0,0.0,0.0,10.354704692322168,0.0,0.0,0.0,0.0,0.0,17.56166019069928,0.0,22.590870627068057,10.354704692322168,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.354704692322168,17.56166019069928,0.0,0.0,22.590870627068057,0.0,0.0,0.0,0.0,0.0,0.0,39.86814814814815,0.383240740740741,0.0,0.0,0.0,0.0,0.0,-3.548055555555556,0.0,0.0,1.0,7,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,2.2793,24.971,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(F)(F)I)(F)F -349,12.23875,12.23875,1.2012500000000004,-7.45326530612245,0.6717647372013249,354.0369999999999,354.0369999999999,353.97255970000003,128,0,0.4623882717493203,-0.24493515326912219,0.4623882717493203,0.24493515326912219,0.38095238095238093,0.5714285714285714,0.7142857142857143,19.439909920272886,10.243681185301805,2.8179222043441685,-2.33288888437887,2.53429526195979,-2.6100185964041844,4.9032271955648135,-0.5145982271008241,2.107220752134782,5.648904552655637,337.905921013109,17.707106781186546,8.699750912593041,8.699750912593041,8.707106781186548,4.053999601528452,4.053999601528452,3.279918760599319,3.279918760599319,1.6994721507033648,1.6994721507033648,0.61918431553333,0.61918431553333,-1.0200000000000005,6252.123971583897,19.98,4.739726313272058,3.2585746287693826,103.99500247028675,0.0,0.0,0.0,0.0,0.0,36.41483439043907,0.0,4.736862953800049,61.46581066744749,0.0,0.0,0.0,0.0,0.0,66.20267362124754,0.0,0.0,0.0,0.0,36.41483439043907,0.0,0.0,0.0,0.0,0.0,61.46581066744749,0.0,0.0,36.41483439043907,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,9.23,36.41483439043907,61.46581066744749,0.0,0.0,0.0,0.0,4.736862953800049,0.0,0.0,0.0,0.0,167.23286352040816,0.0,0.0,0.0,0.0,-14.9065306122449,0.0,-29.326332908163266,0.0,0.0,1.0,21,0,1,0,0,0,0,0,0,1,0,15,4,0,0,0,0,4.5838,32.983000000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(OC(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F -350,10.51388888888889,10.51388888888889,1.0277777777777777,-2.560185185185185,0.48017709055434443,82.04899999999999,78.017,82.023021188,32,0,0.26080596330791833,-0.3904449746090942,0.3904449746090942,0.26080596330791833,1.6,1.8,1.8,19.279803522155213,10.793145569386159,1.9232390669354036,-1.8106287872837064,1.841268753962773,-1.9378906701549996,4.224330756854949,0.06996498762882057,1.3787834934861756,2.5395388613593908,21.609640474436812,4.284457050376173,2.4875995918945857,2.4875995918945857,2.270055610029662,1.1609118369526856,1.1609118369526856,0.5736594956434714,0.5736594956434714,0.13801311186847084,0.13801311186847084,0.0,0.0,-0.18000000000000002,9.65148445440323,4.820000000000001,2.0817801047120423,3.8200000000000016,28.22949770027464,5.106527394840706,6.606881964512918,0.0,0.0,6.425444744859191,0.0,0.0,8.78083009534964,0.0,0.0,0.0,0.0,0.0,0.0,13.887357490190345,0.0,0.0,0.0,0.0,6.425444744859191,6.606881964512918,0.0,0.0,0.0,0.0,8.78083009534964,0.0,0.0,18.138854104212815,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.23,13.032326709372109,8.78083009534964,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.106527394840706,21.02777777777778,0.0,0.0,7.393518518518519,0.0,0.0,0.0,-2.560185185185185,-1.0277777777777777,0.0,1.0,5,1,1,0,0,0,0,0,0,1,1,3,1,0,0,0,0,0.24380000000000007,13.089800000000002,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(F)F)O -351,11.68912037037037,11.68912037037037,0.0985416666666663,-4.874236111111111,0.4652967630762173,226.16599999999997,226.16599999999997,225.93456132,70,0,0.4273338068367329,-0.16519814090612228,0.4273338068367329,0.16519814090612228,0.6666666666666666,0.9166666666666666,1.0,32.91685426976237,10.38275295029382,2.469888321908402,-2.1459052650772734,2.489303412832131,-2.1485056934757325,7.718086464913727,-0.15733495161263983,1.4604174018241411,2.9589295672129032,234.29841203467387,9.568914100752346,5.084283418983089,6.717276580838539,5.2271801834506855,2.4588083761582116,4.608638290419269,1.820433095215799,3.970263009476859,0.9294904523160239,3.5965246474342307,0.4769553081023359,2.4643392790639287,-0.24000000000000005,154.80424459335896,9.845034013605442,2.6250526971430443,1.73781416017909,69.81512222152263,0.0,9.754294387402599,0.0,0.0,0.0,12.35259703488695,0.0,0.0,26.34249028604892,0.0,20.680859074730126,0.0,0.0,0.0,26.34249028604892,20.680859074730126,0.0,0.0,0.0,12.35259703488695,0.0,9.754294387402599,0.0,0.0,0.0,26.34249028604892,0.0,20.680859074730126,0.0,12.35259703488695,0.0,9.754294387402599,0.0,0.0,0.0,0.0,0.0,22.106891422289547,26.34249028604892,0.0,20.680859074730126,0.0,0.0,0.0,0.0,0.0,0.0,0.0,70.13472222222222,0.0,-3.083333333333334,0.0,0.0,0.0,0.0,-9.74847222222222,0.0,0.19708333333333283,0.5,12,0,0,0,0,0,0,1,1,2,0,8,0,0,0,0,1,3.8472,32.2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1(=C(SS1)C(F)(F)F)C(F)(F)F -352,12.952407407407406,12.952407407407406,0.11907407407407389,-0.7957407407407409,0.5667074342502194,174.16499999999996,165.09299999999996,174.065634948,66,0,0.13437852795398408,-0.20619599356020574,0.20619599356020574,0.13437852795398408,0.5833333333333334,0.75,0.9166666666666666,19.14889351232589,10.055832805485332,2.1590478262485733,-2.0681215978252,2.2220325224060304,-2.008441745634311,5.325771280264753,0.5117594660709723,2.0815718239857546,3.6035674514745475,224.03842773602705,9.464101615137753,7.133893419027681,7.133893419027681,5.464101615137754,3.5669467095138403,3.5669467095138403,2.8169467095138403,2.8169467095138403,1.9754200642707607,1.9754200642707607,1.1328081059498887,1.1328081059498887,-0.9900000000000002,416.3143647971509,9.100826521344233,2.8085039059570387,1.0918339285623222,69.0228356714655,0.0,17.451662523137685,0.0,0.0,0.0,0.0,0.0,13.171245143024459,0.0,0.0,0.0,20.771211599071872,16.690354475090988,0.0,13.171245143024459,0.0,0.0,0.0,0.0,20.771211599071872,0.0,34.14201699822867,0.0,0.0,0.0,13.171245143024459,0.0,0.0,0.0,0.0,38.22287412220956,16.690354475090988,0.0,0.0,0.0,0.0,0.0,17.451662523137685,13.171245143024459,0.0,16.690354475090988,0.0,0.0,20.771211599071872,0.0,0.0,0.0,0.0,38.85722222222222,0.0,0.0,0.0,-0.3572222222222219,-2.3872222222222215,0.0,0.0,3.887222222222222,0.0,0.3333333333333333,12,0,0,0,0,0,1,0,1,0,0,3,0,0,0,0,1,3.029160000000002,40.527000000000015,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C(=C(C(=C1F)C)F)C)F -353,11.69064814814815,11.69064814814815,0.4535751028806585,-2.8307613168724277,0.5455232660543241,141.101,131.021,141.05189238999998,50,0,0.34508088030352735,-0.22981511323743742,0.34508088030352735,0.22981511323743742,1.25,1.625,1.625,31.196533002857148,10.663006692439302,2.1145423784680224,-2.1278050301279667,2.4173875907389317,-2.1234680442058163,7.43111805034426,0.4494761749226235,1.6856161633204378,3.3548772347438,56.0,6.568914100752346,5.064569699391464,5.95899689039138,3.718744015013406,2.584730796298178,3.660854200080991,1.3539784879619583,2.3498108043185666,0.9438653015045162,1.9371687135136333,0.43741579127991836,0.8650337783397972,0.25,47.19725257297226,8.25,4.160927456382002,2.53099173553719,49.72555816523055,0.0,0.0,0.0,0.0,0.0,8.693730095525575,0.0,4.6704161899212995,8.393811265688951,0.0,13.847474399381248,0.0,13.08951281182515,0.0,8.393811265688951,8.693730095525575,0.0,4.6704161899212995,0.0,13.847474399381248,13.08951281182515,0.0,0.0,0.0,0.0,8.393811265688951,0.0,8.693730095525575,17.75992900174645,0.0,0.0,13.847474399381248,0.0,0.0,0.0,0.0,3.24,8.693730095525575,8.393811265688951,0.0,0.0,13.08951281182515,4.6704161899212995,0.0,13.847474399381248,0.0,0.0,0.0,24.529444444444447,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.3753909465020575,-2.8307613168724277,1.0,8,0,1,0,0,0,0,0,0,1,0,4,3,0,0,0,0,2.4941000000000004,32.05699999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(CC)P(F)F -354,11.971874527588813,11.971874527588813,0.4472222222222222,-4.2845946712018135,0.5068790564317063,176.141,169.085,176.056132884,66,0,0.4159120745650927,-0.3241507336720259,0.4159120745650927,0.3241507336720259,1.0833333333333333,1.5833333333333333,1.9166666666666667,19.413168478610668,10.17987770500092,2.2927567324477307,-2.0609782976424835,2.2898887253219247,-2.0800905024699343,5.432038642131086,-0.13711734269840573,2.031264688559135,2.9253054988786795,252.34915282664105,9.19023444431199,6.020644764975811,6.020644764975811,5.537023368100676,3.1769890491545723,3.1769890491545723,2.219446905529668,2.219446905529668,1.378893681480406,1.378893681480406,0.7554351488772046,0.7554351488772046,-1.2300000000000002,430.6281139745366,8.86285051067781,3.0215540250646478,1.8826756506795614,67.15284034352801,5.425791397110385,0.0,0.0,0.0,0.0,6.176298517443475,5.842670270266239,0.0,13.171245143024459,0.0,0.0,24.26546827384644,5.687386274683562,5.563451491696996,13.171245143024459,5.687386274683562,0.0,0.0,5.842670270266239,6.176298517443475,5.425791397110385,29.828919765543436,0.0,0.0,11.268461667376624,18.858631417708022,0.0,0.0,0.0,6.176298517443475,0.0,5.563451491696996,24.26546827384644,0.0,0.0,0.0,38.05,11.73975000914047,13.171245143024459,0.0,0.0,5.687386274683562,12.13273413692322,12.13273413692322,0.0,0.0,5.425791397110385,5.842670270266239,35.91562358276644,0.0,0.0,0.0,2.0063208616780046,4.977696523053666,4.468287037037037,-4.2845946712018135,0.0,0.0,0.14285714285714285,12,3,2,0,0,0,1,0,1,2,2,5,1,0,0,0,1,1.9909999999999999,39.2541,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,3,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1C(F)(F)F)NN +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-] +244,6.211339758125472,6.211339758125472,0.6261823623439782,-1.2203132086167796,0.08870060810148186,690.1390000000004,638.7310000000001,690.265930482,186,0,,,,,0.5806451612903226,0.8387096774193549,1.032258064516129,,,,,,,,,2.786044026057963,0.0,296.3973943248735,23.744429919302902,21.47364671946364,29.377661844309344,15.055833735058739,12.865145746408507,27.49731565706428,8.46142704513511,17.559869399272596,5.876769631389449,6.956438758923082,3.304929016496185,4.526139717949951,1.825064935064935,3277056.425210418,34.9893754490781,28.06506878325127,23.342546060943658,215.29191587983345,13.571241485135452,0.0,0.0,0.0,0.0,47.20593681281713,0.0,0.0,0.0,0.0,99.32981780447784,37.016183007262214,0.0,19.820645893538753,35.67611186600323,25.10106643194935,0.0,0.0,17.75371813848418,118.59228267325587,19.820645893538753,0.0,0.0,0.0,0.0,0.0,0.0,25.10106643194935,19.820645893538753,35.67611186600323,17.75371813848418,118.59228267325587,0.0,0.0,0.0,0.0,27.69,30.70726286224415,0.0,0.0,0.0,17.75371813848418,19.820645893538753,77.04985947511214,0.0,0.0,41.54242319814374,30.06991543570843,18.634019274376417,-1.1388888888888886,0.0,0.0,0.0,1.878547087031935,0.0,14.870612098770605,15.911208822511895,8.751909013605442,1.0,31,0,3,0,0,0,0,0,0,3,0,7,21,0,0,0,0,10.288799999999993,136.4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(CC)COP(OCC(CC)CCCC)OCC(CC)CCCC.Cl[Hg]Cl +245,8.94625070861678,8.94625070861678,0.0,0.0,0.37705478627408756,293.235,267.02699999999993,292.13204805199996,108,0,0.1020072628208892,-1.0,1.0,0.1020072628208892,0.8823529411764706,1.3529411764705883,1.7058823529411764,35.45400147198517,10.322348738970648,2.1986668731528267,-2.343263941524767,2.0092061192169144,-2.9960038554389734,5.853009936387479,-0.9091675635345637,2.1632191780020573,-9.799997455500689e-07,158.48643645273023,11.734204518682008,10.679134990465263,12.251560517411445,7.075827365456816,5.42424931913462,5.42424931913462,4.264420403083935,4.264420403083935,2.782945052817246,2.782945052817246,1.5128990204491952,1.5128990204491952,0.37999999999999995,1447.1936300833763,22.550687924234126,12.82705698519918,11.213266018769506,116.44225664608798,32.209646203396716,13.08951281182515,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,12.407033161179976,0.0,7.04767198267719,13.08951281182515,33.41307428212852,32.209646203396716,12.407033161179976,0.0,4.899909730850478,0.0,0.0,66.639771888456,0.0,0.0,0.0,12.407033161179976,0.0,0.0,12.407033161179976,91.34229466152324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,63.93000000000001,0.0,0.0,0.0,44.6347122158987,24.11730007543235,13.08951281182515,0.0,0.0,18.99525369620486,0.0,15.319582184522117,0.6694132653061224,0.0,2.04687358276644,26.63857426303855,0.0,0.0,0.0,0.0,4.161332199546486,3.9838066893424036,1.0,17,3,5,0,0,0,0,0,0,4,3,7,9,0,0,0,0,-4.232499999999994,66.78780000000005,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CN(CC[N+](C)(CCO)CCO)CCO.Cl.[Cl-] +246,10.427048814130796,10.427048814130796,0.03182197184429314,-0.2774921527252878,0.6145484399349637,285.431,258.2149999999999,285.209264484,114,0,0.06204065681782656,-0.39244227356160566,0.39244227356160566,0.06204065681782656,1.2380952380952381,2.0,2.7142857142857144,16.26735168675112,9.658656974438195,2.454449513866985,-2.5071632895145264,2.4148031509299885,-2.6123013430210222,5.1712100390993845,0.0027753335961543456,2.474849726104389,2.0749396846285904,437.46315662768785,15.131545744180547,12.85262651050627,12.85262651050627,10.215473923590006,8.236979605892635,8.236979605892635,6.497124452363792,6.497124452363792,5.115932997149034,5.115932997149034,4.154688382841121,4.154688382841121,-1.22,58653.938508674015,16.155722195306993,7.692980266114348,3.9089134193258808,128.94949046724835,10.423315998847038,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.767134110096162,18.417276048615534,51.02177146731596,23.919493750618706,6.103966387748303,5.106527394840706,0.0,0.0,5.316788604006331,5.917906046161393,75.4721270756137,0.0,12.152040213667762,0.0,24.687568428951806,5.316788604006331,0.0,0.0,0.0,22.791259864120313,0.0,30.605474475113198,57.787394606334104,12.152040213667762,0.0,0.0,0.0,32.26,0.0,5.106527394840706,0.0,17.560797686293043,6.041840829147961,44.94575136048208,12.841643245852019,6.076020106833881,6.076020106833881,17.15765724171762,12.846699791240518,0.0,0.0,0.0,14.295731731742286,0.03182197184429314,5.426803350970017,0.5269775132275131,23.968665432215893,0.0,0.0,0.6842105263157895,21,2,2,1,1,2,0,0,0,2,2,2,4,1,1,2,2,3.0212000000000017,87.51050000000004,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,C#CCCCC1CCCC2(N1)CCCC(C2C=CC#C)O +247,12.34814767573696,12.34814767573696,0.04327160493827131,-0.9662037037037039,0.5943065442998181,268.382,248.22199999999998,268.12454888,100,0,0.26383507825752145,-0.30429470846471024,0.30429470846471024,0.26383507825752145,1.4444444444444444,2.111111111111111,2.6666666666666665,32.1169538362052,9.695117081296345,2.613684381810522,-2.3567962603324717,2.535466611126001,-2.554454658187124,7.965213247476849,-0.14667057602173555,2.5018303806699014,2.4085673666475587,421.2143067613828,13.499635521070495,11.064294923056163,11.958722114056078,8.439630032094305,6.576304477194149,7.023518072694106,5.537883597383267,5.9614903951332465,4.680810563048795,4.892613961923785,3.75819699188701,3.9505670668296555,-0.8400000000000002,10342.566793689371,13.588399542005474,4.683542419938017,1.7101117996320157,113.03018962648778,5.316788604006331,5.41499046939678,5.167651769578048,5.907179729351506,5.907179729351506,0.0,9.589074368143644,0.0,4.992404732635669,12.628789148012991,33.61285484492389,24.174539761410188,0.0,0.0,9.589074368143644,29.61080037629405,0.0,5.316788604006331,28.16111334051663,40.0336764678499,0.0,0.0,0.0,0.0,5.316788604006331,0.0,0.0,12.628789148012991,16.98201122828106,9.589074368143644,23.16870860788096,40.0336764678499,4.992404732635669,0.0,0.0,0.0,58.53,5.41499046939678,9.589074368143644,0.0,28.817823320603843,5.917906046161393,19.26246486877803,0.0,0.0,13.847474399381248,29.861719684345616,0.0,0.0,3.976075479059937,28.534507905013857,2.739748309817754,-0.9662037037037039,-0.01000913328294295,0.0,3.0610679292293046,6.137035436088015,0.0,0.7692307692307693,18,1,4,1,1,2,0,0,0,2,2,5,2,1,0,1,2,2.0072,73.34670000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC1CC(C2(C1C)C(=O)NC(=NC2=O)S)C +248,11.867222222222223,11.867222222222223,0.013333333333333641,-1.0338194444444446,0.5683021989771806,210.23299999999998,196.12099999999998,210.100442308,82,0,0.3276324569331819,-0.2768040118160327,0.3276324569331819,0.2768040118160327,1.0,1.4,1.8,16.19785219459233,9.705317246815552,2.5943471508534226,-2.3652988270256925,2.4826432083607237,-2.6472328025524834,6.192707967440746,-0.14895965205330267,2.407583168413152,2.4428582775465495,318.5766636881138,11.21517847069432,8.793658972143936,8.793658972143936,6.99094162711056,5.160919824192399,5.160919824192399,4.485834781322929,4.485834781322929,3.7928898366716703,3.7928898366716703,2.883642944767277,2.883642944767277,-1.39,2556.8533248547674,10.138830590094921,3.0492115201115975,1.1194427990332725,87.59635841768794,0.0,5.41499046939678,0.0,11.814359458703011,0.0,6.031114512338072,20.222651576156306,4.794537184071822,0.0,0.0,13.847474399381248,24.677455338174802,0.0,0.0,14.383611552215466,17.845473971041084,0.0,10.633577208012662,17.250802561719567,26.689117645233267,0.0,0.0,0.0,0.0,10.633577208012662,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,17.250802561719567,26.689117645233267,0.0,0.0,0.0,0.0,75.27000000000001,23.26046444043786,14.383611552215466,0.0,11.835812092322787,0.0,12.841643245852019,0.0,0.0,13.847474399381248,10.633577208012662,0.0,0.0,0.0,34.707830687830686,4.3869444444444445,-1.0338194444444446,-0.899351851851852,-0.7065509259259259,1.6868990929705214,3.774714663643235,0.0,0.7,15,2,5,1,1,2,0,0,0,3,2,5,0,1,1,2,2,0.40479999999999994,51.676400000000015,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,CC1CCC(C12C(=O)NC(=O)NC2=O)C +249,11.942777777777778,11.942777777777778,0.0,-0.9938194444444446,0.38446763670677825,248.283,235.179,248.05954293599999,82,0,1.0,-0.8608652295360506,1.0,0.8608652295360506,1.3125,1.8125,2.25,,,,,,,,,2.407583168413152,1.2799995554001587e-06,371.0153191549729,11.21517847069432,9.727051468179948,12.621478659179862,6.99094162711056,5.074829667710363,5.522043263210321,4.382374272194078,4.782374272194079,3.698183337259592,3.898183337259592,2.767313746497339,2.9489634045901125,0.15999999999999992,2556.8533248547674,14.221881188118813,4.801804059741028,1.7759209122162214,122.32693486041424,5.106527394840706,0.0,5.167651769578048,0.0,5.907179729351506,29.557286032607934,4.794537184071822,4.992404732635669,4.992404732635669,12.628789148012991,13.847474399381248,30.57520068253241,0.0,5.41499046939678,39.45835061152046,29.601365991300156,0.0,0.0,27.235612026990907,26.689117645233267,0.0,0.0,0.0,0.0,34.66381342744864,0.0,0.0,12.628789148012991,16.972576843287165,4.794537184071822,17.250802561719567,26.689117645233267,9.984809465271338,0.0,0.0,0.0,64.85,5.41499046939678,9.901064578912528,0.0,58.36567496821789,0.0,12.841643245852019,0.0,0.0,13.847474399381248,22.61359861328433,0.0,0.0,3.856724615772235,19.39006172839506,11.930671296296296,-0.9938194444444446,-0.6547530864197537,0.0,1.76109410430839,3.8489096749811034,0.0,0.7,16,0,4,1,1,2,0,0,0,3,1,6,0,1,0,1,2,-2.372399999999998,58.85800000000003,0,0,0,0,0,0,0,0,0,0,1,1,0,0,2,2,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CCC(C12C(=NC(=NC2=O)S)[O-])C.[Na+] +250,12.383526077097505,12.383526077097505,0.0,-1.106550925925926,0.4739504584199025,288.323,267.1549999999999,288.144986812,106,0,1.0,-0.8457018058733037,1.0,0.8457018058733037,1.4,2.05,2.55,,,,,,,,,2.6116063832175174,1.9999988800006536e-06,438.13495307776645,14.206742302257043,12.732436399206616,14.732436399206616,8.97763483455509,7.094826627136886,7.094826627136886,5.723553509273703,5.723553509273703,4.971229622438476,4.971229622438476,3.9851441626013484,3.9851441626013484,-0.3900000000000001,18270.79825698975,17.66099439061703,6.5824606305476765,2.4413732087717706,141.44769845239063,10.423315998847038,5.41499046939678,0.0,5.907179729351506,5.907179729351506,29.557286032607934,9.589074368143644,4.992404732635669,0.0,0.0,33.61285484492389,30.595361384336194,0.0,6.021680127344178,44.25288779559229,17.83603958604719,0.0,5.316788604006331,28.161113340516632,46.454498090775914,0.0,0.0,0.0,0.0,39.98060203145497,0.0,0.0,0.0,17.83603958604719,9.589074368143644,23.168708607880962,46.454498090775914,4.992404732635669,0.0,0.0,0.0,81.59,23.25103005544397,14.69560176298435,0.0,41.39309812493072,5.917906046161393,25.683286491704038,0.0,0.0,13.847474399381248,17.232930536332624,0.0,0.0,0.0,28.24175736961451,13.467314972285212,-1.106550925925926,-0.6690721844293271,-0.8166463529856383,3.5553595049130764,6.077837616528093,0.0,0.7857142857142857,20,1,5,1,1,2,0,0,0,3,1,6,3,1,0,1,2,-2.168199999999996,68.97770000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC1CC(C(C12C(=O)NC(=NC2=O)[O-])C)CC.[Na+] +251,12.534637188208617,12.534637188208617,0.04790123456790085,-0.9554398148148149,0.6166390135297692,282.40900000000005,260.23299999999995,282.140198944,106,0,0.2638460925498817,-0.3042945462561614,0.3042945462561614,0.2638460925498817,1.4210526315789473,2.1052631578947367,2.6315789473684212,32.11695389764287,9.679034878042762,2.6228432729871463,-2.3690284571223823,2.549758533762669,-2.55917640667792,7.965214154145661,-0.14733910746016568,2.6116063832175174,2.472956309612132,435.16190143761077,14.206742302257043,11.771401704242711,12.665828895242626,8.97763483455509,7.114309279654934,7.561522875154891,5.742007742615199,6.165614540365178,4.980456739109225,5.192260137984214,3.9935246755434655,4.185894750486111,-0.8400000000000002,18270.79825698975,14.566640487096901,5.270174036252378,2.022355761657215,119.39513174088438,5.316788604006331,5.41499046939678,5.167651769578048,5.907179729351506,5.907179729351506,0.0,9.589074368143644,0.0,4.992404732635669,12.628789148012991,33.61285484492389,30.595361384336194,0.0,0.0,9.589074368143644,29.61080037629405,0.0,5.316788604006331,28.161113340516632,46.454498090775914,0.0,0.0,0.0,0.0,5.316788604006331,0.0,0.0,12.628789148012991,16.98201122828106,9.589074368143644,23.168708607880962,46.454498090775914,4.992404732635669,0.0,0.0,0.0,58.53,5.41499046939678,9.589074368143644,0.0,28.817823320603843,5.917906046161393,25.683286491704038,0.0,0.0,6.923737199690624,36.785456884036236,0.0,0.0,4.009883384423729,28.963732678256484,2.7880982300327544,-0.9554398148148149,0.09012408667170535,0.0,3.8276100718065003,6.2482135858458605,0.0,0.7857142857142857,19,1,4,1,1,2,0,0,0,2,2,5,3,1,0,1,2,2.3973000000000004,77.96370000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC1CC(C(C12C(=O)NC(=NC2=O)S)C)CC +252,11.89829081632653,11.89829081632653,0.0,-1.0748148148148147,0.39074463038003754,246.242,231.12199999999999,246.09803662,88,0,1.0,-0.8457018076145444,1.0,0.8457018076145444,1.5294117647058822,2.176470588235294,2.6470588235294117,,,,,,,,,2.537650753572284,1.4449993956502619e-06,382.9128330979285,11.922285251880869,10.447979348830442,12.447979348830442,7.502072976033668,5.619264768615466,5.619264768615466,4.76273301351026,4.76273301351026,3.926518924129441,3.926518924129441,2.892338606021904,2.892338606021904,-0.3900000000000001,4430.738215737208,14.670204695966284,5.08023939576024,2.157345462977809,122.35287210920083,10.423315998847038,5.41499046939678,0.0,5.907179729351506,5.907179729351506,29.557286032607934,9.589074368143644,4.992404732635669,0.0,0.0,20.268296022307258,24.677455338174806,0.0,6.021680127344178,44.25288779559229,17.83603958604719,0.0,5.316788604006331,22.243207294355237,33.10993926815928,0.0,0.0,0.0,0.0,39.98060203145497,0.0,0.0,0.0,17.83603958604719,9.589074368143644,17.250802561719567,33.10993926815928,4.992404732635669,0.0,0.0,0.0,81.59,23.25103005544397,14.69560176298435,0.0,35.475192078769325,12.338727669087403,12.841643245852019,0.0,0.0,13.847474399381248,10.309193336642,0.0,0.0,0.0,27.138795351473924,13.11437602355757,-1.0748148148148147,-0.6800444066515499,-0.8261356764928187,2.311587537792895,3.932902651801461,0.0,0.7272727272727273,17,1,5,1,1,2,0,0,0,3,1,6,1,1,0,1,2,-3.1943999999999972,55.19670000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1CC(C2(C1)C(=O)NC(=NC2=O)[O-])C.[Na+] +253,12.026111111111112,12.026111111111112,0.008750000000000258,-1.0251388888888893,0.6466151786832142,224.26,208.13199999999998,224.116092372,88,0,0.3276324592789464,-0.276803850913032,0.3276324592789464,0.276803850913032,1.1875,1.75,2.25,16.19786976449339,9.689418677279493,2.602885884598818,-2.37616777563049,2.4991721272005534,-2.6499138887414717,6.193030180661426,-0.14957209891101805,2.5316254923735695,2.4389419965366184,344.2411758789739,11.922285251880869,9.500765753330484,9.500765753330484,7.528946429571345,5.698924626653184,5.698924626653184,4.68995892655486,4.68995892655486,4.067771601303743,4.067771601303743,3.2008002040807906,3.2008002040807906,-1.39,4541.736133318183,11.106076489676086,3.573263728467217,1.2016358014894324,93.96130053208456,0.0,5.41499046939678,0.0,11.814359458703011,0.0,6.031114512338072,20.222651576156306,4.794537184071822,0.0,0.0,20.268296022307258,24.677455338174802,0.0,0.0,14.383611552215466,17.845473971041084,0.0,10.633577208012662,17.250802561719567,33.10993926815928,0.0,0.0,0.0,0.0,10.633577208012662,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,17.250802561719567,33.10993926815928,0.0,0.0,0.0,0.0,75.27000000000001,23.26046444043786,14.383611552215466,0.0,11.835812092322787,0.0,19.26246486877803,0.0,0.0,13.847474399381248,10.633577208012662,0.0,0.0,0.0,35.11393754724112,4.454722222222222,-1.0251388888888893,-0.8080092592592594,-0.6994647581254723,2.4996078987150416,3.8810119047619045,0.0,0.7272727272727273,16,2,5,1,1,2,0,0,0,3,2,5,1,1,1,2,2,0.7948999999999998,56.29340000000002,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,CCC1CCC(C12C(=O)NC(=O)NC2=O)C +254,11.795694444444443,11.795694444444443,0.0,-1.0390277777777777,0.37703632374014606,232.215,219.111,232.082386556,82,0,1.0,-0.8457018076145899,1.0,0.8457018076145899,1.5625,2.25,2.8125,,,,,,,,,2.5866364712351593,1.2799995344001748e-06,355.97330475398604,11.05204176387779,9.577735860827364,11.577735860827364,7.108226125916316,5.225417918498113,5.225417918498113,4.144985584054531,4.144985584054531,3.5237933538733563,3.5237933538733563,2.7365945695195575,2.7365945695195575,-0.3900000000000001,3212.602497274068,13.674061499039079,4.854835200556265,1.8066960695731968,115.98792999480422,10.423315998847038,5.41499046939678,0.0,5.907179729351506,5.907179729351506,29.557286032607934,9.589074368143644,4.992404732635669,0.0,0.0,19.765380445542643,18.75954929201341,0.0,6.021680127344178,44.25288779559229,17.83603958604719,0.0,5.316788604006331,16.325301248193842,32.60702369139466,0.0,0.0,0.0,0.0,39.98060203145497,0.0,0.0,0.0,17.83603958604719,9.589074368143644,11.332896515558172,32.60702369139466,4.992404732635669,0.0,0.0,0.0,81.59,23.25103005544397,14.69560176298435,0.0,35.475192078769325,6.4208216229260096,19.26246486877803,0.0,0.0,6.923737199690624,10.309193336642,0.0,0.0,0.0,26.91263888888889,13.04087821239607,-1.0390277777777777,-0.9589814814814812,-0.8218721655328796,2.996598639455782,1.9530990173847316,0.0,0.7,16,1,5,1,1,2,0,0,0,3,1,6,1,1,0,1,2,-3.440399999999997,50.649700000000024,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1CCCC12C(=O)NC(=NC2=O)[O-].[Na+] +255,11.97310941043084,11.97310941043084,0.07462962962962938,-0.9815509259259256,0.7249684228569753,238.28699999999998,220.14299999999997,238.131742436,94,0,0.32763217106355264,-0.2768128799832695,0.32763217106355264,0.2768128799832695,1.1764705882352942,1.7647058823529411,2.235294117647059,16.197933802878637,9.500471263608885,2.6369250560583026,-2.5319855349869513,2.5517973400887586,-2.701011946952206,6.195636533965277,-0.1648006847052939,2.235583284583271,2.257228202121905,357.947030894285,12.629392033067417,10.207872534517032,10.207872534517032,8.05691453090006,6.2268927279819,6.2268927279819,4.976345404086379,4.976345404086379,4.174725017533785,4.174725017533785,3.256852687053443,3.256852687053443,-1.39,5351.98638329235,12.077139146064711,4.126171826793669,1.5584066251743016,100.32624264648118,0.0,5.41499046939678,0.0,11.814359458703011,0.0,6.031114512338072,20.222651576156306,4.794537184071822,0.0,0.0,26.689117645233267,24.677455338174806,0.0,0.0,14.383611552215466,17.845473971041084,0.0,10.633577208012662,17.250802561719567,39.53076089108528,0.0,0.0,0.0,0.0,10.633577208012662,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,17.250802561719567,39.53076089108528,0.0,0.0,0.0,0.0,75.27000000000001,23.26046444043786,14.383611552215466,0.0,5.917906046161393,12.338727669087403,19.26246486877803,0.0,0.0,6.923737199690624,17.557314407703288,0.0,0.0,0.0,35.0096269526329,4.451371882086168,-0.9815509259259256,-0.32495181405895635,-0.6936833900226758,3.338290343915344,4.117563618039808,0.0,0.75,17,2,5,1,1,2,0,0,0,3,2,5,3,1,1,2,2,1.1849999999999998,60.910400000000024,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,CCCC1C(CC12C(=O)NC(=O)NC2=O)CC +256,12.02,12.02,0.02375000000000016,-1.0494444444444446,0.5973485434423932,224.26,208.13199999999998,224.116092372,88,0,0.32763245693314863,-0.2768040118260332,0.32763245693314863,0.2768040118260332,1.0,1.4375,1.875,16.19781761668127,9.592350958122692,2.5769353063427145,-2.4534951073648372,2.4609718628665145,-2.6710787227636787,6.191492975767249,-0.1547271313966509,2.153059727935393,2.431365831257707,332.2411758789739,11.922285251880869,9.500765753330484,9.500765753330484,7.49094162711056,5.6609198241923995,5.6609198241923995,4.839388171916203,4.839388171916203,4.0344714604688665,4.0344714604688665,3.113866510660829,3.113866510660829,-1.39,3604.2219845638483,11.106076489676086,3.573263728467217,1.2681775718889934,93.96130053208456,0.0,5.41499046939678,0.0,11.814359458703011,0.0,6.031114512338072,20.222651576156306,4.794537184071822,0.0,0.0,20.268296022307258,24.677455338174802,0.0,0.0,14.383611552215466,17.845473971041084,0.0,10.633577208012662,17.250802561719567,33.10993926815928,0.0,0.0,0.0,0.0,10.633577208012662,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,17.250802561719567,33.10993926815928,0.0,0.0,0.0,0.0,75.27000000000001,23.26046444043786,14.383611552215466,0.0,11.835812092322787,0.0,19.26246486877803,0.0,0.0,13.847474399381248,10.633577208012662,0.0,0.0,0.0,35.09932374338624,4.4425,-1.0494444444444446,-0.9068518518518514,-0.7031495653817081,2.7195741213151927,3.814714663643235,0.0,0.7272727272727273,16,2,5,1,1,2,0,0,0,3,2,5,0,1,1,2,2,0.7948999999999998,56.29340000000002,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,CC1CCCC(C12C(=O)NC(=O)NC2=O)C +257,5.680833333333333,5.680833333333333,0.4085648148148149,-0.4085648148148149,0.5543134028831777,125.21499999999999,110.09499999999998,125.12044947999999,52,0,0.07468369013882202,-0.3153834767732044,0.3153834767732044,0.07468369013882202,1.6666666666666667,2.111111111111111,2.2222222222222223,14.695543625863689,9.929117378132588,2.1471562493987184,-2.186419167614442,2.108182342390492,-2.348932059968698,5.076494282504436,0.4517245657723464,1.6319667147428165,3.7597162383419147,117.01955000865387,7.491563831562721,6.4391575887554255,6.4391575887554255,3.97716239121621,3.2438524886260147,3.2438524886260147,3.1597754956607518,3.1597754956607518,1.162018611756224,1.162018611756224,0.9070002611901894,0.9070002611901894,-0.48,55.48686830125576,8.52,2.888561060590727,4.051914893617021,57.632961917477786,5.733667477162185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.423349895620259,19.767908718236892,19.262464868778025,0.0,5.538925252383345,0.0,0.0,0.0,0.0,11.651573523323577,32.730958474381225,0.0,0.0,0.0,12.343784214475903,5.733667477162185,0.0,0.0,0.0,5.538925252383345,0.0,18.261690260637295,27.19203322199788,0.0,0.0,0.0,0.0,26.02,5.538925252383345,0.0,0.0,0.0,5.917906046161393,6.4208216229260096,0.0,0.0,6.923737199690624,19.767908718236892,12.157017372782445,0.0,0.0,0.0,0.0,5.272268518518518,3.130092592592592,0.0,6.071944444444444,6.109027777777778,0.0,0.75,9,2,1,0,0,0,0,0,0,1,1,1,2,0,0,0,0,1.3831,40.8804,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,CC(C)CC(C)(C#C)N +258,5.723242630385488,5.723242630385488,0.0,0.0,0.6899952006242668,177.71900000000002,157.55899999999997,177.12842732,68,0,0.0013070085951017152,-0.32797695956030076,0.32797695956030076,0.0013070085951017152,1.2727272727272727,1.8181818181818181,2.272727272727273,35.45300047125192,9.852062005327312,2.134578556197526,-2.2218874502955126,2.2608776405540927,-2.204355268492483,5.853008119414014,0.3227563978673736,1.8810140578490522,9.999997590000595e-07,87.56352280933721,7.397341225498538,7.382939785152027,8.199436366079754,4.787693700234703,4.543676764378412,4.543676764378412,3.7170219893421135,3.7170219893421135,2.4298632286083928,2.4298632286083928,1.9486253498372055,1.9486253498372055,0.24999999999999997,195.6254620163014,11.25,5.8443356934610575,4.649000416493128,76.14594073903534,5.733667477162185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.407033161179976,32.10410811463005,19.262464868778025,6.041840829147961,0.0,0.0,12.407033161179976,0.0,0.0,11.651573523323577,51.49050776639466,0.0,0.0,0.0,0.0,5.733667477162185,0.0,0.0,12.407033161179976,6.041840829147961,0.0,5.917906046161393,45.448666937246685,0.0,0.0,0.0,0.0,26.02,0.0,0.0,0.0,12.407033161179976,6.041840829147961,5.917906046161393,38.524929737556064,0.0,0.0,6.923737199690624,5.733667477162185,0.0,0.0,0.0,0.0,5.723242630385488,0.9525462962962962,0.4195370370370368,8.451692176870749,2.1196485260770976,0.0,1.0,11,2,1,1,0,1,0,0,0,1,1,2,2,1,0,1,1,2.725800000000001,52.08940000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CC1CCCCC1)N.Cl +259,9.229821428571428,9.229821428571428,0.028397581254724358,-0.028397581254724358,0.6338845997730457,157.257,138.10499999999996,157.146664228,66,0,0.0540051824919087,-0.3931310120075554,0.3931310120075554,0.0540051824919087,1.3636363636363635,1.9090909090909092,2.3636363636363638,16.26583921070485,9.83761771568307,2.191292013717276,-2.257946917464111,2.265792615648919,-2.2426757446585306,4.732317398186166,0.10486674001890171,1.9291266251851134,2.1712966618489173,106.13036060964237,8.267584713501616,7.292148578191201,7.292148578191201,5.1815405503520555,4.6183722350532985,4.6183722350532985,3.8875355930168434,3.8875355930168434,2.5213954516888872,2.5213954516888872,1.9063387977400703,1.9063387977400703,-0.08,285.51074052739676,9.011575091575093,4.073454881754524,3.211319857312723,68.7870812386819,10.84019487200289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.94575136048206,6.041840829147961,6.103966387748303,5.106527394840706,0.0,0.0,0.0,11.651573523323577,51.173652531216945,0.0,0.0,0.0,0.0,5.733667477162185,0.0,0.0,0.0,17.25233461173697,0.0,5.917906046161393,39.02784531432067,0.0,0.0,0.0,0.0,46.25,0.0,5.106527394840706,0.0,6.103966387748303,6.041840829147961,25.18037091493942,12.841643245852019,0.0,0.0,6.923737199690624,5.733667477162185,0.0,0.0,0.0,9.229821428571428,5.6953939909297056,0.776296296296296,0.32892857142857124,5.409009826152683,2.0605498866213154,0.0,1.0,11,3,2,1,0,1,0,0,0,2,2,2,2,1,0,1,1,1.2748,46.231200000000015,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CC1CCC(CC1)O)N +260,10.583842120181405,10.583842120181405,0.4681712962962963,-0.6974074074074068,0.6423374199283921,169.224,154.10399999999998,169.11027872,68,0,0.40486644075642947,-0.43885633841268173,0.43885633841268173,0.40486644075642947,1.4166666666666667,2.0,2.4166666666666665,16.565019712072687,9.846778484057726,2.3136249324343736,-2.3246750487987593,2.3174367601360424,-2.3648861352960653,5.650980295534071,0.026190657485020277,2.0484490301472014,2.5931525216794276,182.96755675238097,9.02709773749546,7.2138378064262625,7.2138378064262625,5.684269172402758,4.305077776535831,4.305077776535831,3.250656538613001,3.250656538613001,2.375769893103269,2.375769893103269,1.698427142860974,1.698427142860974,-0.99,491.62776723532835,9.100826521344233,3.6068017768301037,1.9979342683575478,72.5783117838523,10.470530430962235,5.601050810983688,0.0,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,12.999757306524508,31.75930659853792,0.0,0.0,9.53140013787187,6.093240070938415,0.0,0.0,5.733667477162185,37.70515892561373,0.0,12.654955790432378,0.0,0.0,5.733667477162185,4.794537184071822,0.0,0.0,11.694290881922104,4.736862953800049,0.0,32.10410811463005,12.654955790432378,0.0,0.0,0.0,52.32,11.694290881922104,4.794537184071822,0.0,0.0,0.0,25.683286491704038,6.4208216229260096,6.076020106833881,0.0,6.578935683598497,10.470530430962235,5.04875,0.0,10.583842120181405,0.0,4.506946334089191,0.0,0.0,6.100322656840516,3.6768055555555557,0.0,0.6666666666666666,12,2,3,1,0,1,0,0,0,2,1,3,2,1,0,1,1,1.9706,46.68140000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CC1(CCCCC1)OC(=O)N +261,10.945000944822372,10.945000944822372,0.0,-1.1092283950617283,0.48673801820469387,433.8090000000001,419.6970000000001,435.0496212079999,85,0,1.0,-0.4115095219374226,1.0,0.4115095219374226,1.3529411764705883,1.8823529411764706,2.2941176470588234,,,,,,,,,2.258933209184649,0.0,320.5072864486912,11.259148545064338,9.926482404314708,17.42421244612359,7.147065707741406,4.879225923315198,8.76670811701126,3.460505955268332,5.70494484626863,2.3274609878450963,4.918262533954403,1.4436643511959562,2.3599526914974374,0.5450649350649348,2322.183339041819,19.87498688886184,10.465966053437658,6.886472600375289,138.99070438276536,5.476191835881363,0.0,0.0,0.0,0.0,134.923349557641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,76.16267964543633,5.969305287951849,0.0,0.0,0.0,22.372269626129114,0.0,35.89528683400505,0.0,0.0,34.66381342744864,0.0,0.0,0.0,22.655990906422222,30.91614698726561,0.0,17.9021791607844,30.33183534230805,3.9295755692934082,0.0,0.0,91.86,17.991177721861547,15.007591973753234,0.0,41.454299491415306,31.685061294890783,3.9295755692934082,0.0,24.26546827384644,6.06636706846161,0.0,0.0,0.746640447845805,0.49384262758601394,10.945000944822372,20.4410440287226,0.7067901234567904,-1.799274691358025,8.931707022829707,-0.24352828168304375,0.0,0.0,0.36363636363636365,17,3,4,0,0,0,1,0,1,3,1,6,5,0,0,0,1,-3.584499999999997,53.234600000000036,1,1,1,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C(CC(C[Hg])O)C(=O)[O-].O.[Na+] +262,6.718870307382213,6.718870307382213,0.024155328798185494,-0.9545212112622825,0.7303579511320123,399.9180000000001,373.71000000000015,399.160121372,148,0,0.22643552114601992,-0.4883819615084262,0.4883819615084262,0.22643552114601992,1.0,1.8214285714285714,2.6785714285714284,35.4956917853839,9.933659309003831,2.4892045515441086,-2.303759368576884,2.4793468064089113,-2.3619282243456525,6.302492055735748,-0.14436685601107963,2.8852403608678614,1.502271886015568,849.4911222113633,18.976480726871788,16.032686124096713,16.788615070115167,13.743950052726552,10.298524612259277,10.676489085268503,7.9685707448932455,8.405006525365229,6.016949651401278,6.252046754189017,4.645337024607243,4.817440048560112,-1.5899999999999994,4216444.099526519,18.439319566710836,7.676772623586251,3.327017616346244,170.8891027089417,19.110498592250625,12.356393797796823,0.0,5.7871111525705965,0.0,0.0,0.0,0.0,0.0,0.0,48.708051409930974,49.693708754758994,17.130841211350898,18.274299843958214,14.210588861400147,11.600939890232516,0.0,4.899909730850478,0.0,44.18124599653585,26.241151182250643,64.17755726806358,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,11.600939890232516,37.24502730084942,21.867719024683613,0.0,42.37364096679502,42.46456947923127,5.022633313741326,0.0,0.0,30.930000000000003,5.7871111525705965,0.0,0.0,6.103966387748303,18.23639724276716,42.07413552611261,25.683286491704038,0.0,30.33183534230805,17.032643867773697,25.811528751632665,19.275445811053224,6.353909006563376,2.525829379076734,0.6567354100858793,2.9749485071806507,-0.18042629860586157,13.927692603935089,5.232259876083378,4.261383482405308,0.0,0.4782608695652174,28,0,4,0,3,3,2,0,2,4,0,5,2,0,2,2,5,4.724900000000005,108.73900000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,4,0,0,0,0,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCCN(CC1)CC2COC3(O2)C4=CC=CC=C4COC5=C3C=C(C=C5)Cl +263,10.315555555555555,10.315555555555555,0.03341458805744457,-2.7384259259259256,0.39139438662896636,563.9870000000004,533.7470000000004,563.1558238399999,210,0,0.3364194912829884,-0.4883819615084262,0.4883819615084262,0.3364194912829884,1.0,1.6666666666666667,2.3076923076923075,35.49569241100236,9.933677090768903,2.4913136440273216,-2.2998837222674884,2.4798791780855223,-2.422098826187925,6.302549510658116,-0.16989886658599065,3.509697137356691,2.3261536924220548e-07,1214.798517403118,28.208531534440667,21.046285377488125,21.80221432350658,18.52033016457339,12.469537801328075,12.847502274337302,9.739231560640258,10.175667341112243,6.802386676776745,7.037483779564484,5.005860956366195,5.177963980319064,-3.2199999999999998,420224742.3046172,28.779542253268264,11.88758931989316,6.507861088351419,229.01620362897265,39.536608171613445,12.356393797796823,5.601050810983688,5.7871111525705965,0.0,17.90791586385555,9.589074368143644,4.794537184071822,0.0,0.0,35.866408164078955,49.693708754758994,17.130841211350898,31.115943089810234,49.020309992978426,29.50885575408806,0.0,4.899909730850478,0.0,49.78229680751954,26.241151182250643,64.17755726806358,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,11.600939890232516,81.18010355505149,36.25133057689908,0.0,42.37364096679502,42.46456947923127,5.022633313741326,0.0,0.0,163.06,42.13772107326185,14.383611552215466,0.0,6.103966387748303,18.23639724276716,42.07413552611261,12.841643245852019,0.0,30.33183534230805,17.032643867773697,46.23763833099548,19.09825530675233,6.317643574464611,32.94808089079253,34.46496981817418,0.22495879524649443,-5.194836020828084,13.869010326616447,0.2883116041539555,4.261383482405308,0.0,0.4444444444444444,39,4,11,0,3,3,2,0,2,8,4,12,7,0,2,2,5,2.6961999999999997,136.5962000000001,3,1,0,0,0,0,0,0,3,3,3,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,4,0,0,0,0,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCN(C1)CC2COC3(O2)C4=CC=CC=C4COC5=C3C=C(C=C5)Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O +264,6.684825207860922,6.684825207860922,0.02471560846560883,-0.9782538501511722,0.8119740736026368,383.44400000000024,358.2440000000001,383.17327290000003,148,0,0.22652000883424606,-0.49674933636485313,0.49674933636485313,0.22652000883424606,1.1071428571428572,1.9642857142857142,2.8214285714285716,16.746852958688727,9.931438569282584,2.4909225090478366,-2.314808473242796,2.482000096828653,-2.4182251838764226,5.5085577517873165,-0.14558115095673824,3.115942361260696,1.5355856784899582,850.5707986183805,18.976480726871785,16.057004669642115,16.057004669642115,13.781954855187335,9.799265080640081,9.799265080640081,7.388338133607403,7.388338133607403,5.667091861658813,5.667091861658813,4.244185338838033,4.244185338838033,-2.1199999999999997,5457685.219673115,17.943362777302873,7.368613596873546,3.0634905695517847,164.4479848266772,23.684314769000245,18.105905631080727,0.0,5.7871111525705965,0.0,0.0,4.899909730850478,0.0,0.0,0.0,24.26546827384644,23.762552697081826,25.197720709434723,38.597861314261586,23.684314769000245,0.0,0.0,4.899909730850478,0.0,18.49795950483182,46.56471265255401,59.15492395432226,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,0.0,57.56858877115278,26.60458197848366,0.0,16.690354475090988,42.46456947923127,0.0,0.0,0.0,49.39,5.7871111525705965,0.0,0.0,6.103966387748303,13.213763929025836,61.03741128842235,0.0,7.109797541277533,30.33183534230805,17.0326438677737,23.684314769000245,30.177240624861632,0.0,2.377123960695389,0.0,2.9420809187872683,0.5439293957622326,13.99409728338841,-0.02471560846560883,5.2427251351642585,1.664184956473085,0.45454545454545453,28,0,6,0,3,3,2,0,2,6,0,6,3,0,2,2,5,2.5363000000000007,102.63200000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,4,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC2=C(C=C1)OCC3=CC=CC=C3C24OCC(O4)CN5CCOCC5 +265,10.315555555555555,10.315555555555555,0.03546957671957629,-2.7384259259259256,0.3714127682168134,559.5680000000006,526.3040000000003,559.2053608759999,216,0,0.3364194912829884,-0.49674933636485313,0.49674933636485313,0.3364194912829884,1.025,1.7,2.325,16.746937880183697,9.931456064774842,2.4926863491367492,-2.3009434988835715,2.4829790935803393,-2.4220988562616896,5.875754879164484,-0.16989888994750343,3.550065675608928,2.432991280165905e-07,1226.5116005246946,28.91563831562721,22.076569194942763,22.076569194942763,19.058334967034174,12.892928000519255,12.892928000519255,9.960840076031715,9.960840076031715,7.047507332621249,7.047507332621249,5.139722647203487,5.139722647203487,-3.7100000000000004,725389406.7801862,29.2769767139959,12.212329626469671,6.36133783986495,230.1914247459945,44.273471125413494,18.105905631080727,5.601050810983688,5.7871111525705965,0.0,17.90791586385555,9.589074368143644,4.794537184071822,0.0,0.0,24.26546827384644,49.693708754758994,12.10820789760957,38.22574063108777,53.757172946778475,17.90791586385555,0.0,4.899909730850478,0.0,49.78229680751954,33.35094872352818,59.15492395432226,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,0.0,88.28990109632903,36.25133057689908,0.0,42.37364096679502,42.46456947923127,0.0,0.0,0.0,172.29,42.13772107326185,14.383611552215466,0.0,6.103966387748303,13.213763929025836,47.82364735939652,12.841643245852019,7.109797541277533,30.33183534230805,17.0326438677737,39.37356139456301,24.712374665928508,0.0,32.955625472411185,33.81098922902494,0.2672558159066103,-4.406318394641807,14.08212069936637,0.2935231584726523,4.278035324080148,1.6730606961180554,0.4642857142857143,40,4,12,0,3,3,2,0,2,9,4,12,8,0,2,2,5,2.0513999999999997,138.1382000000001,3,1,0,0,0,0,0,0,3,3,3,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,4,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC2=C(C=C1)OCC3=CC=CC=C3C24OCC(O4)CN5CCCC5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O +266,6.761695956160242,6.761695956160242,0.13177059712773942,-0.7320038501511714,0.8210286056289632,349.47400000000016,322.2580000000001,349.20417910400005,136,0,0.22286684985681426,-0.339372669391405,0.339372669391405,0.22286684985681426,0.8461538461538461,1.4615384615384615,2.1153846153846154,16.74560576366354,9.930715004036866,2.477905769701054,-2.3210154579217552,2.452001617701985,-2.383569836038363,5.460790984852768,-0.1448140069467149,3.0604878838225344,1.5077256300964477,733.7822153031739,17.399130457682162,15.323823629813248,15.323823629813248,12.8501032026092,10.05961288399823,10.05961288399823,7.843007912679687,7.843007912679687,6.123205372979295,6.123205372979295,4.848653166637067,4.848653166637067,-1.6799999999999997,2219025.1030928316,16.49051294327939,6.804501292769394,2.788341260404281,155.47229125255313,14.373635638450576,0.0,0.0,5.7871111525705965,0.0,0.0,0.0,0.0,0.0,0.0,54.95175817061889,49.89970228692319,17.671659389306566,12.71084835226122,9.473725907600098,0.0,0.0,4.899909730850478,0.0,43.995185654948955,26.241151182250643,70.78474251448087,0.0,0.0,0.0,0.0,0.0,0.0,37.24502730084942,28.102480306022713,0.0,41.51627083556601,48.53093654769288,0.0,0.0,0.0,21.700000000000003,5.7871111525705965,0.0,0.0,6.103966387748303,6.606881964512918,19.386399651764595,54.60578364739116,0.0,0.0,53.430846278543356,9.473725907600098,13.281337868480726,0.0,2.5466841458805747,0.0,5.09891975308642,-0.7320038501511714,17.32586822538933,6.196137986817774,4.033055870496347,0.0,0.4782608695652174,26,0,3,1,2,3,2,0,2,3,0,3,2,0,2,2,5,3.8876000000000035,102.18800000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,4,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCN(CC1)CC2COC3(O2)C4=CC=CC=C4CCC5=CC=CC=C35 +267,9.099537037037036,9.099537037037036,0.06315948601662846,-1.8240740740740737,0.6444871186815088,427.4970000000002,398.2650000000002,427.19948764799994,166,0,0.4143587214951982,-0.4728148209556821,0.4728148209556821,0.4143587214951982,1.032258064516129,1.5483870967741935,2.032258064516129,16.7455951274301,9.930787104400485,2.4742456901869634,-2.3059611026032845,2.4493377532616196,-2.3637553958005504,6.271110445900379,-0.15927825636582726,3.1574446328408934,4.014999384594348e-07,868.2904699376038,22.432510652501772,17.836456950684365,17.836456950684365,14.869046372613347,10.55132533793966,10.55132533793966,7.8095888463502146,7.8095888463502146,5.701998079695871,5.701998079695871,3.906282743271831,3.906282743271831,-2.74,9420804.402114717,22.934327670870957,10.044822453190282,5.124501013426442,181.5504358918924,25.00356930128784,0.0,0.0,5.7871111525705965,0.0,11.938610575903699,0.0,9.589074368143644,0.0,0.0,55.4546737473835,37.31310505186264,23.713500218454527,12.71084835226122,29.275855065425148,11.938610575903699,0.0,5.316788604006331,0.0,51.04285763762614,13.151638370425493,70.78474251448087,0.0,0.0,5.316788604006331,0.0,0.0,0.0,47.449110952906864,37.691554674166355,0.0,42.52210198909524,48.53093654769288,0.0,0.0,0.0,105.09,17.725721728474298,0.0,0.0,6.103966387748303,12.648722793660879,25.807221274690605,22.253805966787983,0.0,0.0,67.69519955108046,29.275855065425148,13.063719057067273,0.0,18.199074074074073,18.337184114386496,5.0004174540186455,-4.406594505857898,17.648547857031804,3.2291030030775696,5.8452156128687065,0.0,0.4166666666666667,31,3,7,1,1,2,2,0,2,5,3,7,4,0,1,1,4,2.9454000000000002,114.92430000000009,2,0,0,0,0,0,0,0,2,2,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,4,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)NCC1COC2(O1)C3=CC=CC=C3CCC4=CC=CC=C24.C(=O)(C(=O)O)O +268,6.569768518518519,6.569768518518519,0.0872335600907026,-0.7456712962962961,0.8511615223718867,309.409,286.22499999999997,309.17287897600005,120,0,0.2228668466899412,-0.3393726731242732,0.3393726731242732,0.2228668466899412,0.9565217391304348,1.5217391304347827,2.0869565217391304,16.745577554468152,9.93079239669683,2.4749332946067186,-2.3070872331623677,2.45023200002363,-2.3320823499008854,5.460632021479535,-0.14384019217329402,2.911087918444964,1.844679581860317,662.7927909474491,15.863596551749426,13.78828972388051,13.78828972388051,11.188307160060726,8.321584542964471,8.321584542964471,6.743982879683607,6.743982879683607,4.78147155685173,4.78147155685173,3.825965140453602,3.825965140453602,-1.6799999999999997,304802.54941286147,14.883582063711911,5.749714335616837,2.491375398628997,137.38329606289258,14.373635638450576,0.0,0.0,5.7871111525705965,0.0,0.0,0.0,0.0,0.0,0.0,48.53093654769288,38.06389019460039,17.671659389306566,12.71084835226122,9.473725907600098,0.0,0.0,4.899909730850478,0.0,24.73272078617092,27.246982335779872,70.78474251448087,0.0,0.0,0.0,0.0,0.0,0.0,38.25085845437865,28.102480306022713,0.0,22.253805966787983,48.53093654769288,0.0,0.0,0.0,21.700000000000003,5.7871111525705965,0.0,0.0,6.103966387748303,6.606881964512918,19.386399651764595,22.253805966787983,0.0,0.0,67.52619024389774,9.473725907600098,12.94875,0.0,2.1543230347694635,0.0,5.000757747543463,-0.7456712962962961,17.11054185563114,2.1427968316956405,1.4929884731670446,4.145513353489544,0.4,23,0,3,1,1,2,2,0,2,3,0,3,2,0,1,1,4,2.963300000000001,90.45100000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,4,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)CC1COC2(O1)C3=CC=CC=C3CCC4=CC=CC=C24 +269,4.328912037037037,4.328912037037037,0.13888888888888884,0.13888888888888884,0.6529291062013316,180.295,160.135,180.16264864,74,0,0.06780725082319755,-0.2817420683037802,0.2817420683037802,0.06780725082319755,1.0,1.5384615384615385,1.7692307692307692,15.12663272385046,9.878937104580148,2.215281032947309,-2.159536969551536,2.254520253130523,-2.1221183126384693,5.20486175779576,0.5633466635524551,2.277349325911618,3.0087893633292624,255.27430283400295,10.276020881938896,9.524563864689584,9.524563864689584,5.710343431045078,4.7745638646895845,4.7745638646895845,5.666859910688175,5.666859910688175,2.1542962169783726,2.1542962169783726,1.090142548913757,1.090142548913757,-0.79,569.3373314779045,10.291900081900083,2.8610435577353184,2.328049691500012,80.74820200503535,0.0,0.0,0.0,0.0,0.0,0.0,5.098681808301038,0.0,5.098681808301038,0.0,41.54242319814374,6.06636706846161,16.52390893364202,5.693927994848461,0.0,0.0,0.0,10.197363616602075,0.0,52.372404136937305,0.0,17.454223058158533,0.0,0.0,0.0,0.0,0.0,0.0,10.197363616602075,10.82998093879356,0.0,52.930279187840654,6.06636706846161,0.0,0.0,0.0,28.68,0.0,0.0,0.0,10.82998093879356,0.0,5.693927994848461,5.693927994848461,0.0,0.0,57.806153883207415,0.0,0.0,0.0,0.0,7.431157407407408,2.6445370370370376,0.0,2.1666666666666665,0.0,13.090972222222224,0.0,0.7272727272727273,13,1,2,0,0,0,0,1,1,1,1,2,0,0,0,0,1,3.0047000000000015,55.98770000000004,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C)C1=CC(=NN1)C(C)(C)C +270,2.3628703703703704,2.3628703703703704,0.3317824074074073,0.3317824074074073,0.5204707385362275,192.34599999999998,168.15399999999997,192.187800768,80,0,-0.0009694144775199041,-0.0723582867875991,0.0723582867875991,0.0009694144775199041,0.6428571428571429,0.8571428571428571,1.0,14.578454094637573,9.451078237662749,2.543175085870092,-2.584597636549908,2.647610798003104,-2.4852029367852286,5.561064315190214,0.1332333600438773,1.965266091994401,3.388866393782726,279.94747320502313,11.309401076758503,11.0,11.0,6.136751345948129,5.5,5.5,6.0,6.0,4.0625,4.0625,2.9375,2.9375,-0.52,615.1282867942475,11.554183976261127,2.983336051705174,1.1951775097672845,89.09846129708768,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.84115785890103,49.67113879769458,0.0,0.0,0.0,0.0,0.0,0.0,10.82998093879356,55.38989759752498,0.0,22.29241812027707,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.82998093879356,55.38989759752498,22.29241812027707,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.82998093879356,0.0,11.146209060138535,11.146209060138535,0.0,55.38989759752498,0.0,0.0,0.0,0.0,0.0,6.789537037037037,0.0,0.0,0.0,18.37712962962963,0.0,0.7142857142857143,14,0,0,1,0,1,0,0,0,0,0,0,0,1,0,1,1,4.7252000000000045,64.31000000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=C1C(=C(C)C)C(C1(C)C)(C)C)C +271,5.620057319223986,5.620057319223986,0.8211219240782734,0.8211219240782734,0.711695642878401,183.254,170.14999999999998,183.104799416,70,0,0.03136797941459678,-0.3987285599838353,0.3987285599838353,0.03136797941459678,0.7142857142857143,1.2857142857142858,1.9285714285714286,14.533612221052023,10.051510217759773,1.939402748657909,-2.012099346023352,2.1049448524041505,-1.8866009647806268,5.40060159418731,1.1940579472789594,2.2313130946307376,2.1551108512342876,389.34055657608906,9.803118619434356,7.980609473082808,7.980609473082808,6.843336592900531,4.727832723350239,4.727832723350239,3.4039568787473216,3.4039568787473216,2.23079214879316,2.23079214879316,1.4670524678704038,1.4670524678704038,-1.7599999999999996,2284.8646089018753,8.821411268608355,3.9654429078224163,2.13413988657845,84.19333013697033,5.733667477162185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.46456947923127,29.680458743243218,5.687386274683562,0.0,0.0,5.687386274683562,0.0,0.0,0.0,6.4208216229260096,5.733667477162185,65.72420659954848,0.0,0.0,5.733667477162185,5.687386274683562,0.0,0.0,0.0,6.4208216229260096,0.0,11.126902983393991,54.59730361615449,0.0,0.0,0.0,26.02,0.0,0.0,0.0,0.0,0.0,12.10820789760957,11.126902983393991,0.0,18.19910120538483,36.39820241076966,5.733667477162185,0.0,0.0,0.0,0.0,9.068652788275806,0.0,18.45801387839086,0.9733333333333334,0.0,0.0,0.07692307692307693,14,2,1,0,0,0,2,0,2,1,1,1,2,0,0,0,2,2.8596000000000004,60.102400000000024,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)CC2=CC=C(C=C2)N +272,6.739399092970523,6.739399092970523,0.46408231502477526,-3.8699650415721853,0.1184786847161611,693.5730000000002,663.3330000000001,693.13474557,240,0,0.46038960008031915,-0.4133586523172843,0.46038960008031915,0.4133586523172843,0.22916666666666666,0.375,0.5208333333333334,31.27702731153798,10.345592677535544,2.484125820070851,-2.32664253194349,2.781799501306453,-2.107839605410165,7.786287352222281,0.4427663465937431,3.102947141116289,1.55280914680962,1710.2271503325471,32.54126608141309,25.45327939147171,28.136560964471457,23.59110991546882,14.984291601539683,19.575181831560336,10.166096744479225,16.351628822215794,6.483369315363993,14.600714240077627,4.469170656266154,13.535140022511627,-5.189999999999999,112996096962.24394,31.41144732903711,14.288218438115976,7.84302498633322,279.0496351276867,27.142482970270905,34.49707099970343,0.0,0.0,0.0,22.977048214354788,0.0,0.0,0.0,0.0,122.7410815784712,72.79640482153933,0.0,0.0,27.142482970270905,22.977048214354788,0.0,0.0,13.546474346162164,0.0,0.0,181.9910120538483,0.0,34.49707099970343,27.142482970270905,0.0,34.49707099970343,22.977048214354788,0.0,0.0,0.0,0.0,195.53748640001044,0.0,0.0,0.0,92.46000000000002,22.977048214354788,0.0,0.0,0.0,34.49707099970343,0.0,0.0,72.79640482153933,109.19460723230902,0.0,40.68895731643307,55.95311177248677,0.0,0.0,0.0,0.0,2.7844938901486533,55.288956128747806,0.0,0.0,-11.609895124716553,0.0,48,0,9,0,1,1,6,0,6,9,0,12,12,0,0,0,7,12.31259999999998,190.46399999999952,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)OP2(=NP(=NP(=N2)(OC3=CC=CC=C3)OC4=CC=CC=C4)(OC5=CC=CC=C5)OC6=CC=CC=C6)OC7=CC=CC=C7 +273,2.4583333333333335,2.4583333333333335,0.625,-1.3125,0.4955836443727305,174.831,156.68699999999998,176.062028376,50,0,,,,,0.875,1.0,1.0,,,,,,,,,1.253297578463043,4.020391543176799,59.36806555425064,7.0,7.0,9.098076211353316,3.25,3.25,10.593266739736606,4.5,17.088457268119896,2.25,11.691342951089922,0.0,0.0,0.5428571428571427,21.30605883387173,8.542857142857143,2.052474672861657,2.2073843758163743,56.03147038198473,0.0,0.0,0.0,0.0,0.0,55.553441267439354,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.266054825344272,0.0,0.0,0.0,42.287386442095084,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.266054825344272,0.0,0.0,20.771211599071872,0.0,21.516174843023215,0.0,0.0,0.0,13.266054825344272,0.0,0.0,0.0,4.247483663035419,0.0,0.0,0.0,0.0,38.03990277905966,0.0,0.625,-1.3125,0.0,0.0,0.0,7.375,0.0,0.0,7.0625,0.0,1.0,8,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,3.1247000000000016,43.061000000000014,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C)[Ge](C)(C)C +274,9.443194444444444,9.443194444444444,0.5173611111111112,-0.5173611111111112,0.5748209860692031,128.21499999999997,112.08699999999997,128.120115132,54,0,0.06533925078378545,-0.3898605070777275,0.3898605070777275,0.06533925078378545,1.6666666666666667,2.2222222222222223,2.5555555555555554,16.282032168472213,9.969416197596255,2.1503167405045973,-2.192663784834068,2.152892460532256,-2.2152450916070867,4.812776423073513,0.05337374617677407,1.6423714487439025,3.551560016594506,84.56842503028855,7.328427124746191,6.352990989435774,6.352990989435774,4.121320343559642,3.4543169410508003,3.4543169410508003,2.739740624780109,2.739740624780109,1.3726664669158986,1.3726664669158986,0.9515915291377545,0.9515915291377545,-0.3,64.0524865010122,8.699999999999998,3.6736422574131145,4.219480519480518,57.398476548617566,5.106527394840706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.578935683598497,19.420578929450514,19.765380445542643,0.0,5.601050810983688,5.106527394840706,0.0,0.0,0.0,0.0,38.710990079142974,0.0,12.654955790432378,0.0,0.0,0.0,0.0,0.0,0.0,10.707578205824394,0.0,0.0,33.10993926815928,12.654955790432378,0.0,0.0,0.0,20.23,5.601050810983688,5.106527394840706,0.0,0.0,6.4208216229260096,12.841643245852019,0.0,6.076020106833881,6.923737199690624,13.502672883289122,0.0,0.0,0.0,0.0,9.443194444444444,-0.5173611111111112,0.0,0.0,4.343611111111111,7.480555555555555,0.0,0.75,9,1,1,0,0,0,0,0,0,1,1,1,4,0,0,0,0,2.1136000000000004,40.345800000000004,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(C)(CC=C)O +275,10.992685185185184,10.992685185185184,0.4042592592592589,-2.2299794238683126,0.6096694862718283,194.21099999999998,175.05899999999997,194.10718109799998,74,0,0.31865821293191027,-0.31037002178949036,0.31865821293191027,0.31037002178949036,1.0,1.3333333333333333,1.5833333333333333,31.13961596258783,10.248286650668959,2.023168011435504,-2.080554892120503,2.246906451282179,-1.9995067809543663,7.328267899979942,0.19174009884928594,1.9646366734110168,3.341876587166002,120.26466250649041,9.560477932315068,8.293658972143936,9.293658972143936,5.519744507803582,4.31562036257165,5.540365233963239,3.65970216816285,4.737052437352476,1.0690355937288494,1.8737734478532146,0.5110827634879545,1.5332482904638631,0.15,302.55404770529657,12.15,6.642865300929608,8.248522167487685,75.39898162447153,9.047494323423635,0.0,0.0,0.0,0.0,8.254871228598537,4.565048284931329,0.0,0.0,0.0,27.694948798762496,11.835812092322787,0.0,13.213763929025836,13.612542608354964,8.254871228598537,0.0,0.0,11.835812092322787,27.694948798762496,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,8.254871228598537,13.213763929025836,13.612542608354964,11.835812092322787,27.694948798762496,0.0,0.0,0.0,0.0,35.53,8.254871228598537,4.565048284931329,0.0,0.0,25.04957602134862,0.0,0.0,0.0,27.694948798762496,0.0,9.047494323423635,20.948425925925925,0.0,0.0,0.0,0.0,0.808518518518518,0.0,0.0,9.06562757201646,-2.2299794238683126,1.0,12,0,3,0,0,0,0,0,0,3,0,4,6,0,0,0,0,2.721300000000001,50.58150000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)COP(=O)OCC(C)C +276,11.037923831569664,11.037923831569664,0.27040816326530637,-0.49541808390022646,0.3538502231180631,216.27699999999993,196.11699999999996,216.13615912,88,0,0.31664492054383747,-0.46525119318556063,0.46525119318556063,0.31664492054383747,0.8666666666666667,1.2666666666666666,1.6,16.550416430532078,10.339342199523543,2.106212070784864,-2.0410130537602758,1.9556913535579175,-2.1441014444612985,5.906198183586846,-0.15415649760841824,2.1820941682394612,3.446938378091589,169.02694288582546,11.518661569058182,9.582740630161286,9.582740630161286,7.201907262607799,5.515167193676994,5.515167193676994,3.324823837398153,3.324823837398153,1.8105564710377944,1.8105564710377944,0.8805968053366828,0.8805968053366828,-1.06,1695.4871687220614,13.939999999999998,9.493303870451143,9.249119010819165,90.93880683089692,9.473725907600098,6.4208216229260096,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,26.689117645233267,12.841643245852019,0.0,13.213763929025836,19.06280027574374,11.938610575903699,0.0,0.0,0.0,45.95158251401129,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.152374504929536,19.06280027574374,0.0,45.95158251401129,0.0,0.0,0.0,0.0,52.60000000000001,11.938610575903699,9.589074368143644,0.0,6.4208216229260096,13.213763929025836,25.683286491704038,0.0,0.0,13.847474399381248,0.0,9.473725907600098,9.639225245653817,0.0,22.075847663139328,0.0,0.0,-0.9908361678004529,0.0,3.322545722375267,4.786550869965373,0.0,0.8181818181818182,15,0,4,0,0,0,0,0,0,4,0,4,8,0,0,0,0,2.0631,56.35100000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,CCCCOC(=O)CC(=O)OCCCC +277,3.8472222222222223,3.8472222222222223,0.9131944444444444,0.9131944444444444,0.41031255694903107,71.123,62.05099999999999,71.073499288,30,0,0.03564357880386812,-0.2981173910915566,0.2981173910915566,0.03564357880386812,1.8,2.4,2.4,14.666341163906072,10.754685400135815,1.5052023051187156,-1.676129835097852,1.565755601866546,-1.6240715351854156,5.524615264019704,1.1377811129897868,1.4056390622295665,2.622415807990217,30.62919048309069,4.121320343559642,3.731670645876131,3.731670645876131,2.414213562373095,1.8588837061401726,1.8588837061401726,0.7570008415990543,0.7570008415990543,0.3651483716701107,0.3651483716701107,0.18257418583505536,0.18257418583505536,-0.33,11.245112497836532,4.67,3.67,3.67,32.729399856879496,0.0,0.0,0.0,0.0,0.0,0.0,4.992404732635669,0.0,0.0,0.0,0.0,20.062074978916563,6.544756405912575,0.0,0.0,6.2146005795353165,0.0,0.0,4.992404732635669,13.847474399381248,6.544756405912575,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.75935698544789,0.0,0.0,13.847474399381248,4.992404732635669,0.0,0.0,0.0,12.36,0.0,0.0,0.0,0.0,0.0,6.544756405912575,0.0,6.2146005795353165,13.847474399381248,4.992404732635669,0.0,0.0,0.0,3.8472222222222223,0.0,0.0,0.0,0.0,1.8055555555555556,4.847222222222221,0.0,0.75,5,0,1,0,0,0,0,0,0,1,0,1,1,0,0,0,0,1.097,24.706999999999987,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN=CC +278,8.051481481481481,8.051481481481481,0.6111111111111114,0.6111111111111114,0.31257486803918433,92.10099999999997,88.06899999999999,92.037448128,34,0,0.3148612034376897,-0.3607787465142081,0.3607787465142081,0.3148612034376897,1.2857142857142858,1.8571428571428572,2.142857142857143,14.847291436661257,10.427935394229564,1.964859457584279,-1.587304980173014,1.890498783029162,-1.8028395427899755,6.018945921651838,-0.0013013607400537315,2.139132575078347,2.99820151075883,156.51917573667438,5.112884175122364,3.703828267758419,3.703828267758419,3.431851652578137,2.000957066939605,2.000957066939605,1.243099069206912,1.243099069206912,0.760552542908773,0.760552542908773,0.4305107410268317,0.4305107410268317,-1.1399999999999997,66.31310982742876,4.030648464163822,1.5387308009417848,0.6434625021851875,41.396248927664075,5.531128998785252,0.0,0.0,0.0,0.0,5.711685002770702,0.0,0.0,4.789866254258734,0.0,12.152040213667762,0.0,12.152040213667762,0.0,4.789866254258734,5.711685002770702,0.0,0.0,0.0,0.0,0.0,29.835209426120773,0.0,0.0,0.0,0.0,0.0,0.0,10.501551257029437,0.0,0.0,0.0,24.304080427335524,0.0,5.531128998785252,0.0,36.400000000000006,0.0,0.0,0.0,0.0,5.711685002770702,0.0,0.0,12.152040213667762,12.152040213667762,4.789866254258734,5.531128998785252,0.0,0.0,2.9305555555555554,0.0,8.662592592592592,0.0,0.0,7.073518518518519,0.0,0.0,0.0,7,0,2,1,0,1,0,0,0,0,0,2,0,0,0,0,1,0.7831999999999999,26.90639999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=[N+]=[N-])C=C1 +279,11.115833333333333,11.115833333333333,0.0017361111111111605,-0.0017361111111111605,0.4857732625491786,126.199,112.08699999999997,126.104465068,52,0,0.13797908798457326,-0.2991106586604007,0.2991106586604007,0.13797908798457326,1.3333333333333333,2.0,2.3333333333333335,16.139372363547015,9.763899908123392,2.2877061036382473,-2.265155956984451,2.308390242153415,-2.268001520799865,5.840676168281749,-0.1287781668999583,1.7681861547982791,2.598255794165744,124.5293250129808,6.905777393935816,6.236675415210053,6.236675415210053,4.1278270848415755,3.6612309264184786,3.6612309264184786,3.5141665928797403,3.5141665928797403,2.2104617826831476,2.2104617826831476,1.3303066011432332,1.3303066011432332,-0.33,95.48205235910707,6.785340253748558,2.1256600088831354,1.31954575105863,56.449536775120336,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,20.268296022307258,12.841643245852019,11.83581209232279,0.0,4.794537184071822,5.783244946364939,0.0,0.0,5.41499046939678,39.53076089108528,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,5.41499046939678,39.53076089108528,0.0,0.0,0.0,0.0,17.07,0.0,4.794537184071822,0.0,5.41499046939678,5.783244946364939,19.26246486877803,6.4208216229260096,0.0,0.0,13.847474399381248,0.0,0.0,0.0,11.115833333333333,0.0,-0.0017361111111111605,0.4525462962962965,0.0,4.249837962962962,4.100185185185185,0.0,0.875,9,0,1,1,0,1,0,0,0,1,0,1,0,1,0,1,1,2.1557000000000004,37.25599999999999,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CCCCC1=O)C +280,3.9955092592592596,3.9955092592592596,1.1521296296296295,1.1521296296296295,0.5061403767927674,130.18999999999997,120.10999999999997,130.07825032,50,0,-0.019808577499726213,-0.0952126151892555,0.0952126151892555,0.019808577499726213,1.1,1.9,2.7,14.159734929046886,10.102331968476014,2.112667268708911,-1.9500926729837338,2.2914263336477942,-1.7615564296963813,5.699034692912622,1.0826811925728228,2.340584889374277,2.6100618752317595,271.1217287664019,6.974691494688164,5.930721420318147,5.930721420318147,4.877010097711744,3.6380104409694476,3.6380104409694476,2.760700445807146,2.760700445807146,2.0943799714076765,2.0943799714076765,1.503448571524463,1.503448571524463,-1.04,367.4718276317615,5.7228909211141765,1.9786123266639852,0.6877412807776534,61.19573739136991,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.844403957444936,29.541650759315274,0.0,0.0,0.0,5.573104530069267,0.0,0.0,0.0,12.841643245852019,0.0,41.97130694083893,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,0.0,17.54772460632,30.844403957444936,0.0,5.573104530069267,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,23.12082913638927,0.0,0.0,30.844403957444936,0.0,0.0,0.0,0.0,0.0,4.144074074074075,0.0,8.518796296296298,2.34162037037037,3.9955092592592596,0.0,0.2,10,0,0,1,0,1,1,0,1,0,0,0,0,0,0,0,2,2.646000000000001,43.797000000000025,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=C1CCC2=CC=CC=C12 +281,10.503202003023432,10.503202003023432,0.4270370370370371,0.4270370370370371,0.5998938641121129,160.17199999999997,152.10799999999998,160.052429496,60,0,0.18513967352967686,-0.4529859408126367,0.4529859408126367,0.18513967352967686,1.3333333333333333,2.0833333333333335,2.75,16.344204002962538,10.15002890969665,2.0668613888009384,-1.8452668532318257,2.2257254139276883,-1.7555897733251136,5.886770279919574,0.10969067331548744,2.4396119200744644,2.8681502049809797,426.33124189897717,8.55204176387779,6.703247926875856,6.703247926875856,5.825698502695488,3.759975954643818,3.759975954643818,2.705323390423881,2.705323390423881,1.9876184021351015,1.9876184021351015,1.305625809034314,1.305625809034314,-1.57,934.3713653885198,7.099295165750825,2.482514050089481,0.8477359973287909,69.79880324414599,4.417150937053347,5.583020141642242,12.046407942003999,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,18.19910120538483,12.990104268152233,10.949675706161791,0.0,9.211688121125169,17.255404879236593,0.0,0.0,0.0,6.923737199690624,0.0,35.589167184417875,0.0,0.0,0.0,0.0,0.0,0.0,6.286160523129555,0.0,6.923737199690624,16.118236094643258,28.682619210899787,0.0,10.969244356107037,0.0,30.21,0.0,4.794537184071822,0.0,0.0,5.760247418874442,22.81885637093359,0.0,0.0,31.18920547353706,0.0,4.417150937053347,5.279907407407407,0.0,10.503202003023432,1.0135185185185187,1.692314814814815,0.4270370370370371,7.620825774754347,0.7453703703703702,1.8844907407407407,0.0,0.1,12,0,2,0,0,0,1,1,2,2,0,2,1,0,0,0,2,2.55372,46.33850000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(OC2=CC=CC=C12)C=O +282,5.032475670823885,5.032475670823885,0.8507435752078611,0.8507435752078611,0.5214824315119572,178.23499999999999,164.12299999999996,178.110613068,70,0,0.11851298216625514,-0.496765866368805,0.496765866368805,0.11851298216625514,1.2307692307692308,1.8461538461538463,2.3076923076923075,16.465260543263703,10.289991669513018,1.8971042433916825,-2.0233036486192657,2.1633615169730103,-2.063703481523962,5.6038873747950335,0.4146093019409174,2.1536132174589144,2.692155879074392,277.48114931490306,9.681798275874712,8.189426827411909,8.189426827411909,6.219545352812841,4.068171408985931,4.068171408985931,2.906206169080394,2.906206169080394,1.5101694016046723,1.5101694016046723,0.8504239624098902,0.8504239624098902,-1.51,895.9030984629084,9.577032201914708,4.499571342364573,3.15128754635011,78.65987296265376,9.636772684650527,5.749511833283905,0.0,0.0,0.0,0.0,0.0,4.992404732635669,0.0,0.0,0.0,24.26546827384644,14.09534396535438,19.13571917848298,4.736862953800049,12.025921637205446,0.0,4.899909730850478,4.992404732635669,0.0,21.20514150663191,24.26546827384644,0.0,5.749511833283905,4.736862953800049,5.687386274683562,5.749511833283905,0.0,32.44358660000428,0.0,0.0,0.0,29.257873006482107,0.0,0.0,0.0,24.83,0.0,0.0,0.0,0.0,0.0,11.436898107967467,0.0,13.448332903799418,43.2607219700513,4.992404732635669,4.736862953800049,5.032475670823885,0.0,6.119606717687075,0.0,0.9254629629629633,0.8507435752078611,7.613425925925926,1.7656840513983372,0.0,5.525934429327286,0.3,13,0,3,0,0,0,1,0,1,2,0,3,3,0,0,0,1,1.9165999999999999,54.83300000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)C=NC1=CC=C(C=C1)OC +283,11.402962962962963,11.402962962962963,0.28125000000000044,-0.4710648148148151,0.6318952009384265,192.17,184.10599999999997,192.042258736,72,0,0.3467990427517041,-0.4275303467845858,0.4275303467845858,0.3467990427517041,1.0714285714285714,1.7857142857142858,2.5,16.407593285953705,10.168873995810385,2.0753245045532545,-1.9807765752026811,2.1229598980125637,-2.0648165934638403,5.777888285700963,0.47791518620473583,1.9927829684645861,3.095637243830672,603.5285998372752,10.292528739883947,7.787693700234705,7.787693700234705,6.575387400469407,4.129445409770841,4.129445409770841,3.1322062341487107,3.1322062341487107,1.9778104885923475,1.9778104885923475,1.4066770287360861,1.4066770287360861,-1.8399999999999999,1359.0779844928477,8.744806127068301,2.834461451247165,1.2456876993144985,78.77562972813101,8.834301874106695,16.72949177498148,0.0,0.0,0.0,11.251172638155975,0.0,9.589074368143644,0.0,0.0,0.0,19.410925891078243,12.13273413692322,0.0,8.834301874106695,10.969244356107037,0.0,0.0,0.0,13.847474399381248,0.0,44.296680053794276,0.0,0.0,11.251172638155975,0.0,0.0,0.0,0.0,0.0,13.847474399381248,11.323698910571437,30.556110379173557,0.0,10.969244356107037,0.0,60.42,11.251172638155975,9.589074368143644,0.0,5.583020141642242,16.709923125036234,0.0,12.13273413692322,13.847474399381248,0.0,0.0,8.834301874106695,9.782043650793652,0.0,22.430506424792142,0.328888888888889,-0.07407407407407351,0.4270833333333337,2.8052777777777775,0.0,3.300273998488284,0.0,0.2,14,0,4,0,0,0,0,2,2,4,0,4,0,0,0,0,2,1.3630399999999998,50.494000000000014,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC(=O)OC2=C1C(=O)OC(=C2)C +284,9.257081601158983,9.257081601158983,0.6788917233560093,0.6788917233560093,0.6096470139598735,248.32899999999998,232.20099999999994,248.131348512,94,0,0.0997664880034242,-0.37766090985541145,0.37766090985541145,0.0997664880034242,1.0,1.631578947368421,2.1578947368421053,15.055713727045022,10.0382231642011,2.001579111760344,-2.1146636023916594,2.1894813672494973,-2.0740004236054626,5.891636554624838,1.1313843482669113,2.458705098115218,2.3135984985688247,601.9603665097706,13.664925939000156,11.167929882896178,11.167929882896178,9.202708600407234,6.151041863258377,6.151041863258377,4.521800918632058,4.521800918632058,2.925734872001672,2.925734872001672,1.8332251012269576,1.8332251012269576,-2.53,24626.390262722023,12.914821755112781,5.880323198586016,3.2319544655501344,113.77601821703189,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.261891554738487,0.0,42.46456947923127,29.335657227151092,19.782730240037942,11.642325842861542,0.0,17.33651091158671,5.261891554738487,0.0,0.0,0.0,18.99525369620486,65.72420659954848,0.0,6.069221312792274,4.899909730850478,5.687386274683562,0.0,0.0,14.09534396535438,0.0,11.33111286753076,11.126902983393991,54.59730361615449,0.0,11.64912463690315,0.0,27.03,0.0,5.261891554738487,0.0,0.0,5.573104530069267,16.814289258077554,0.0,0.0,74.76866768834276,10.96913104364275,0.0,0.0,0.0,2.051482505039053,9.257081601158983,3.806723146048544,0.0,20.121003900016795,1.9114814814814816,0.0,4.018894032921811,0.11764705882352941,19,0,2,0,0,0,2,0,2,2,0,2,3,0,0,0,2,3.8167800000000023,80.69500000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)C1=CC=C(C=C1)C=C(C#N)C2=CC=CC=C2 +285,11.84461892164273,11.84461892164273,0.24730347694633448,-0.32142437221802256,0.8557753883512953,269.3,254.17999999999995,269.10519334,102,0,0.41437681310572244,-0.4896567957263099,0.4896567957263099,0.41437681310572244,1.05,1.7,2.4,16.591975745446902,10.25568560995054,2.3210721535947596,-2.124047433575694,2.212536268705064,-2.2598360023482593,5.891478989695362,0.10488637663219864,2.8817257940976306,1.5984951991935248,570.790560643992,13.7862462825598,10.93702499035053,10.93702499035053,9.826499840494924,6.538054978176564,6.538054978176564,4.575978390507177,4.575978390507177,3.1210444925206033,3.1210444925206033,2.1330098990510002,2.1330098990510002,-2.4899999999999993,71881.7682079713,12.539082327374338,5.651337098190459,2.7419321517513784,117.0908808588791,9.473725907600098,12.356393797796823,6.103966387748303,0.0,0.0,6.093240070938415,4.899909730850478,4.794537184071822,0.0,0.0,36.39820241076966,24.26546827384644,5.687386274683562,6.544756405912575,14.268263091671919,11.780626345621977,0.0,0.0,0.0,6.103966387748303,18.051548101275973,60.6636706846161,0.0,5.749511833283905,9.636772684650527,10.481923458755384,5.749511833283905,0.0,25.34884482911221,4.736862953800049,0.0,0.0,60.6636706846161,0.0,0.0,0.0,38.769999999999996,0.0,4.794537184071822,0.0,12.197206458686718,13.151638370425493,11.436898107967467,0.0,4.899909730850478,60.6636706846161,0.0,9.473725907600098,10.930642243008315,0.0,13.468646699420509,0.0,0.8469547325102883,0.7793611950953223,19.00664763899387,-0.568727849164357,0.8698086734693878,0.0,0.1875,20,0,4,0,1,1,2,0,2,3,0,4,4,0,1,1,3,3.0908000000000015,75.99400000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(OC(=O)N1C2=CC=CC=C2)COC3=CC=CC=C3 +286,11.806074420508946,11.806074420508946,0.30524659863945547,-0.30524659863945547,0.896925472786981,272.30400000000003,256.176,272.116092372,104,0,0.3231784951688985,-0.4967658883302847,0.4967658883302847,0.3231784951688985,0.75,1.1,1.4,16.467564388375546,10.26863156551055,2.026605119668496,-2.0841929765244953,2.168434103507213,-2.187347909727209,5.9926575840241885,0.2618555300666705,2.4850128213081915,1.9321531648813268,513.1774267055373,14.372032720186704,11.343547024908597,11.343547024908597,9.707039898056804,6.071603426715358,6.071603426715358,4.036127225676452,4.036127225676452,2.695774280563887,2.695774280563887,1.642142722974334,1.642142722974334,-2.6899999999999995,39203.56226895803,13.734988538612722,6.468959389389861,3.6494113746151258,117.07166059502444,20.10730311561276,11.49902366656781,0.0,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,0.0,48.53093654769288,11.374772549367124,14.219595082555067,14.268263091671919,17.405887061705197,0.0,0.0,0.0,0.0,24.853172290567727,48.53093654769288,0.0,11.49902366656781,20.10730311561276,16.169309733438947,11.49902366656781,0.0,20.250709594893138,0.0,0.0,0.0,48.53093654769288,0.0,0.0,0.0,59.59,0.0,4.794537184071822,0.0,6.031114512338072,11.374772549367124,11.49902366656781,0.0,62.75053163024795,0.0,10.633577208012662,9.473725907600098,10.102883839511726,0.0,11.806074420508946,5.466906336608718,1.3829845888972878,1.4835417893507032,13.898838414204576,0.0,0.0,3.19210394425138,0.13333333333333333,20,2,5,0,0,0,2,0,2,3,2,5,4,0,0,0,2,3.347800000000001,78.62940000000003,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,COC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC +287,11.904156341042231,11.904156341042231,0.16912733843537375,0.16912733843537375,0.7657356027064983,294.394,272.21799999999996,294.161979944,114,0,0.13299955854403117,-0.4967451014630252,0.4967451014630252,0.13299955854403117,1.1818181818181819,2.0454545454545454,2.8636363636363638,16.465291309137132,9.579912872647565,2.433419048599516,-2.453823721150879,2.5331995991119496,-2.3682716764484324,5.887075932748991,-0.12400585620023165,2.5213551881769054,1.8537972052596698,761.6364499925199,15.319626477379408,13.316132101998221,13.316132101998221,10.604303494593362,8.218579567783129,8.218579567783129,7.181152462461992,7.181152462461992,5.850414538666967,5.850414538666967,4.641520286563657,4.641520286563657,-1.8299999999999998,146415.0957774329,13.80695967338296,4.837655632569116,1.968130284983821,131.02589381769045,4.736862953800049,11.532756779648844,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,25.122838405075452,64.627446933583,12.841643245852019,7.109797541277533,9.53140013787187,16.55569337529453,0.0,0.0,5.41499046939678,44.94575136048208,7.109797541277533,41.45873832570204,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,12.893042487642472,11.21535880699783,5.41499046939678,49.651832720950054,30.33183534230805,0.0,10.772448428929591,0.0,26.3,0.0,4.794537184071822,0.0,5.41499046939678,11.701150992526333,37.853619947913955,21.899351412323583,7.109797541277533,0.0,37.255572541998674,4.736862953800049,5.342576480508028,0.0,11.904156341042231,2.6165174897119345,3.1514364843159486,1.9069796858200991,10.894937904174014,4.739016600850114,2.315362391870328,1.7123499550406325,0.45,22,0,2,2,0,2,2,0,2,2,0,2,1,1,0,1,4,4.637500000000005,88.52700000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,5,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12CCC3=C(C1CCC(=O)C2)C=CC4=C3C=CC(=C4)OC +288,3.8584259259259257,3.8584259259259257,1.0707114512471654,-3.46079620181406,0.32914362900766314,451.1570000000001,430.9970000000003,452.05869534,128,0,,,,,0.4074074074074074,0.7407407407407407,1.1111111111111112,,,,,,,,,2.7720407404739356,2.0258868828434777,947.3153464566753,18.36575026286255,15.047005383792522,17.901107350042206,13.39381340855248,9.142734410091837,14.85093834259121,6.464101615137757,16.40222967160139,4.788531946368625,16.484859319033177,3.468369878138844,14.434401989452653,-2.7612987012987,2962757.143418542,17.642505431218567,8.287845450715796,3.6983913292670665,164.949147808553,0.0,0.0,0.0,0.0,0.0,165.8626341426899,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.115051736630747,0.0,0.0,0.0,0.0,0.0,126.89079286092927,0.0,9.85678954512993,10.73811719734691,0.0,0.0,0.0,18.376934539283834,0.0,9.85678954512993,5.563451491696996,121.32734136923226,0.0,0.0,0.0,0.0,18.376934539283834,0.0,0.0,0.0,0.0,5.563451491696996,10.73811719734691,0.0,6.06636706846161,125.11776384590058,0.0,8.004623488284203,-3.46079620181406,0.0,0.0,1.0707114512471654,3.5243622448979592,42.93776568405139,0.0,0.0,0.0,0.0,27,0,0,0,0,0,4,0,4,0,0,1,3,0,0,0,4,3.7477000000000027,117.302,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C#C[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 +289,3.25,3.25,0.0,0.0,0.4572119860883868,212.58799999999997,202.50799999999998,211.98612495928,60,0,0.0,-0.7477103805602838,0.7477103805602838,0.0,0.7777777777777778,0.8888888888888888,1.0,,,,,,,,,2.1706810820057196,0.0,71.46561350073505,6.2426406871192865,5.194542943527688,6.749143870897821,3.914213562373095,2.483163247594393,2.483163247594393,1.2509255832441895,1.2509255832441895,0.5555555555555559,0.5555555555555559,0.3207501495497923,0.3207501495497923,0.012337662337662203,84.65656219822307,11.766039473083636,10.899288730902132,11.528301597060544,71.30083934135531,50.60013136461531,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.422824311005073,0.0,20.422824311005073,0.0,0.0,0.0,0.0,0.0,0.0,50.60013136461531,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.422824311005073,20.268296022307258,0.0,30.33183534230805,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.422824311005073,0.0,0.0,6.4208216229260096,0.0,30.33183534230805,13.847474399381248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,1.5,6.5,0.0,0.0,9,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,2.26187,37.04900000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[CH2-][CH-][CH2-].[CH-]1[CH-][CH-][CH-][CH-]1.[Pd] +290,3.25,3.25,1.5,1.5,0.3519756237193877,41.07299999999999,36.033,41.04077089973,20,0,-0.5368181574851468,-0.6733513027755766,0.6733513027755766,0.5368181574851468,1.3333333333333333,1.3333333333333333,1.3333333333333333,13.425713650761436,10.597286349238559,0.8112997430924258,-2.020469203353149,1.4960036507614396,-1.3324236507614402,4.657713650761444,1.8292863492385618,0.9182958340544894,1.6329931618554523,0.0,2.7071067811865475,1.9915638315627207,1.9915638315627207,1.4142135623730951,0.816496580927726,0.816496580927726,0.28867513459481287,0.28867513459481287,0.0,0.0,0.0,0.0,0.0,2.7548875021634682,3.0,2.0,0.0,21.469135256622767,20.268296022307258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.268296022307258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.268296022307258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,0.0,0.0,13.847474399381248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,6.5,0.0,0.0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.85887,15.014000000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[CH2-][CH-][CH2-] +291,2.0,2.0,0.0,0.0,0.6466758573602075,305.27799999999996,291.166,305.07873018728003,64,0,0.0,-0.7477103805602838,0.7477103805602838,0.0,0.4444444444444444,0.5555555555555556,0.6666666666666666,,,,,,,,,1.760495029766198,-3.1249999687500004e-08,61.04450265124172,3.5355339059327378,6.202979111964968,8.475187167057086,2.5,1.6666666666666672,1.6666666666666672,0.9622504486493767,0.9622504486493767,0.5555555555555559,0.5555555555555559,0.3207501495497923,0.3207501495497923,0.03831168831168841,22.886435386960574,23.006308342779498,15.686706500444512,11.545847947731028,73.92132345512356,52.611793671673766,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,52.611793671673766,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,22.279958329365716,0.0,30.33183534230805,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.345225390736836,0.0,0.0,0.0,0.0,30.33183534230805,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,9,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,2.753870000000001,41.277000000000015,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[CH3-].[CH3-].[CH3-].[CH-]1[CH-][CH-][CH-][CH-]1.[Pt] +292,2.0,2.0,0.0,0.0,0.6552188969022904,317.4049999999999,306.31699999999995,318.0473142511001,68,1,,,,,0.2727272727272727,0.36363636363636365,0.45454545454545453,,,,,,,,,2.6676810660422654,1.666666655555555e-07,144.11482213265847,7.071067811865477,6.181750982360122,9.115158967856829,5.0,3.3333333333333344,3.3333333333333344,1.9245008972987534,1.9245008972987534,1.1111111111111118,1.1111111111111118,0.6415002990995845,0.6415002990995845,-0.6376623376623376,450.83810016114285,10.36233766233766,7.469148593118629,5.789581385461535,81.2526196442973,60.6636706846161,0.0,0.0,0.0,0.0,20.422824311005073,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.422824311005073,0.0,0.0,0.0,0.0,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.422824311005073,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.422824311005073,0.0,0.0,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,11,0,0,0,0,0,2,0,2,0,0,1,0,0,0,0,2,2.5408000000000013,45.46500000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1[CH-][CH-][CH-][CH-]1.[ReH] +293,0.0,0.0,0.0,0.0,0.4895203479740448,187.215,186.207,187.963578132,8,1,,,,,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.4082482904638631,3.34165627596057,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6623376623376622,0.0,1.6623376623376622,0.17214158390628992,2.701553348612173,21.147744044975223,0.0,0.0,0.0,0.0,0.0,20.422824311005073,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.422824311005073,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.422824311005073,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.422824311005073,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-0.2702,1.395,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[ReH] +294,2.0,2.0,0.0,0.0,0.6543334998382166,316.046,303.95,316.05031738310004,68,0,,,,,0.2727272727272727,0.36363636363636365,0.45454545454545453,,,,,,,,,2.6676810660422654,1.666666655555555e-07,144.11482213265847,7.071067811865477,6.273502691896259,9.866179077832484,5.0,3.3333333333333344,3.3333333333333344,1.9245008972987534,1.9245008972987534,1.1111111111111118,1.1111111111111118,0.6415002990995845,0.6415002990995845,-0.6116883116883114,450.83810016114285,10.388311688311688,7.494827112298409,5.814373384258569,81.86144145100708,60.6636706846161,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,11,0,0,0,0,0,2,0,2,0,0,1,0,0,0,0,2,2.2731000000000012,46.860000000000035,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1[CH-][CH-][CH-][CH-]1.[WH2] +295,2.0833333333333335,2.0833333333333335,1.3425925925925928,1.3425925925925928,0.41516551364145576,79.122,72.06599999999999,79.05751812355001,36,0,-0.22832505924931878,-0.7475448337174977,0.7475448337174977,0.22832505924931878,1.1666666666666667,1.6666666666666667,1.8333333333333333,13.795892308941932,10.39756288981383,1.1122438438808147,-2.2833074966929647,1.9294061305426424,-1.4785685882913537,5.125887757328303,1.551595423410299,1.8638263900908159,3.049648321313926,103.59873053015828,4.405777393935816,3.809401076758503,3.809401076758503,2.893846850117352,2.077350269189626,2.077350269189626,1.4622504486493766,1.4622504486493766,0.8293446239041953,0.8293446239041953,0.4702278675076533,0.4702278675076533,-0.65,33.548875021634686,3.536915887850467,1.2106857213714424,0.45881021762043506,37.78585767396137,29.828919765543436,0.0,0.0,0.0,0.0,0.0,0.0,6.923737199690624,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.923737199690624,0.0,29.828919765543436,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.923737199690624,5.563451491696996,24.26546827384644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.563451491696996,0.0,12.13273413692322,19.056471336613843,0.0,0.0,0.0,0.0,0.0,1.3425925925925928,0.0,8.24074074074074,0.0,2.0833333333333335,0.0,0.16666666666666666,6,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,1.71392,26.77199999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[C-]1[CH-][CH-][CH-][CH-]1 +296,10.791203703703705,10.791203703703705,0.0,-0.2911111111111109,0.5710233139454098,324.29599999999994,308.16799999999995,324.05194945092006,122,0,0.11156513486654854,-0.7253952111969854,0.7253952111969854,0.11156513486654854,0.6666666666666666,0.9523809523809523,1.1904761904761905,,,,,,,,,2.5522544481260714,3.6363635626446296e-07,264.6521016148651,14.794682450997078,11.814744144215576,13.089746676812059,9.685070510202191,5.95436036690137,5.95436036690137,3.7152140551632713,3.7152140551632713,2.389773469386909,2.389773469386909,1.3841734924767728,1.3841734924767728,-0.787532467532468,34343.135853984415,20.21246753246753,11.827095649676494,7.686587351657171,138.63119924133747,85.517754229183,11.938610575903699,0.0,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,0.0,0.0,17.36106511960754,14.219595082555067,36.423865395351285,11.938610575903699,0.0,0.0,0.0,0.0,14.219595082555067,76.0440283215829,0.0,0.0,0.0,0.0,0.0,0.0,26.158205658458762,36.423865395351285,76.0440283215829,0.0,0.0,0.0,0.0,0.0,52.6,0.0,9.589074368143644,0.0,29.29967569551124,11.835812092322787,0.0,14.219595082555067,51.36657298340809,12.841643245852019,9.473725907600098,0.0,8.994629629629628,0.0,21.58240740740741,0.0,0.0,0.5937037037037047,0.0,17.755185185185184,0.0,2.7407407407407405,0.125,21,0,4,2,0,2,0,0,0,4,0,5,2,2,0,2,2,1.5353799999999995,73.51800000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC(=O)[C-]1[CH-][CH-][CH-][CH-][CH-]1.COC(=O)[C-]1[CH-][CH-][CH-][CH-][CH-]1.[Cr] +297,5.455246913580246,5.455246913580246,0.0,0.0,0.4710790442157674,220.48,211.408,219.9797012671,74,0,0.0,-0.7477103805602838,0.7477103805602838,0.0,0.6666666666666666,1.0,1.1666666666666667,,,,,,,,,2.5747475670233415,1.8857142702244898e-07,227.96948949769296,7.9413112998685556,6.427670286309134,8.28778381544564,5.393846850117352,3.432999172360907,3.8109636453701343,2.06536851834512,2.5018042988171048,1.1775550037961602,1.4295313191356451,0.6712672240729011,0.8167458175635628,-0.49051948051948036,581.8929501472752,11.509480519480519,7.174363735476736,5.198181574856069,88.37223985832821,71.22087682012832,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,17.068678152405656,11.600939890232516,0.0,0.0,0.0,0.0,0.0,59.619936929895815,0.0,0.0,0.0,0.0,0.0,11.600939890232516,0.0,17.068678152405656,0.0,0.0,54.59730361615449,5.022633313741326,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,5.022633313741326,0.0,0.0,54.59730361615449,0.0,11.600939890232516,0.0,5.455246913580246,0.0,0.8148148148148151,0.0,0.0,17.507716049382715,0.0,0.0,0.0,0.0,12,0,0,0,0,0,2,0,2,0,0,2,0,0,0,0,2,3.4619000000000018,49.08000000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1[CH-][CH-][C-]([CH-]1)Cl.[Fe] +298,2.1875,2.1875,0.0,0.0,0.5631226020053918,292.38599999999997,268.19399999999996,292.13489122692005,114,0,0.0,-0.7210559492840677,0.7210559492840677,0.0,0.3684210526315789,0.47368421052631576,0.5789473684210527,,,,,,,,,2.1205660501093497,3.2399999433000014e-07,151.69107274677427,13.706742302257043,12.872349905601618,14.147352438198102,8.363081100704113,6.464101615137756,6.464101615137756,5.330127018922195,5.330127018922195,2.7320508075688785,2.7320508075688785,2.4047005383792524,2.4047005383792524,0.5324675324675323,6183.5706021188635,19.532467532467532,9.465354175793623,8.416395575936715,132.81094881102933,74.03236601452443,0.0,0.0,0.0,0.0,0.0,0.0,41.54242319814374,0.0,0.0,0.0,0.0,17.36106511960754,0.0,17.36106511960754,0.0,0.0,0.0,0.0,41.54242319814374,0.0,74.03236601452443,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,74.03236601452443,41.54242319814374,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,35.507436276968356,0.0,0.0,80.0673529356998,0.0,0.0,0.0,0.0,0.0,0.0,8.125000000000002,0.0,13.125,12.75,0.0,0.3333333333333333,19,0,0,2,0,2,0,0,0,0,0,1,0,2,0,2,2,4.789580000000005,79.30200000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[C-]1[CH-][C-]([CH-][C-]([CH-]1)C)C.C[C-]1[CH-][C-]([CH-][C-]([CH-]1)C)C.[Cr] +299,3.2708333333333335,3.2708333333333335,0.8958333333333334,-0.8958333333333334,0.47555579605908466,366.701,359.645,363.7604757235501,61,0,,,,,1.1,1.4,1.5,,,,,,,,,2.1546218773380383,1.79999997675e-07,145.28146746597204,7.983127663125442,5.4432944957861835,11.762836925939128,4.625897657686229,2.644296978703467,14.22377831556253,1.6765361629350908,25.31736156829441,0.8293446239041953,0.8293446239041953,0.4702278675076533,0.4702278675076533,1.5042857142857144,155.13277516833875,11.504285714285713,7.1694555196462,9.504285714285714,86.74137814749899,29.828919765543436,0.0,0.0,0.0,0.0,51.073375127723956,0.0,6.923737199690624,0.0,0.0,0.0,0.0,0.0,0.0,11.58745027998661,39.485924847737344,0.0,0.0,0.0,6.923737199690624,0.0,29.828919765543436,0.0,0.0,0.0,0.0,0.0,39.485924847737344,0.0,11.58745027998661,6.923737199690624,5.563451491696996,24.26546827384644,0.0,0.0,0.0,0.0,11.58745027998661,0.0,0.0,0.0,0.0,0.0,5.563451491696996,0.0,12.13273413692322,58.54239618435119,0.0,0.0,8.916666666666668,0.0,0.0,1.3425925925925928,0.0,8.24074074074074,0.0,2.0833333333333335,0.0,0.16666666666666666,10,0,0,0,0,0,1,0,1,0,0,4,0,0,0,0,1,4.248220000000002,53.55300000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[C-]1[CH-][CH-][CH-][CH-]1.[Ti](Br)(Br)Br +300,4.972222222222221,4.972222222222221,1.3425925925925928,-1.9166666666666665,0.4723552377442071,233.348,226.292,231.91202246355002,61,0,,,,,1.1,1.4,1.5,,,,,,,,,2.1546218773380383,1.79999997675e-07,145.28146746597204,7.983127663125442,5.4432944957861835,9.272634146650379,4.625897657686229,2.644296978703467,9.090093771455441,1.6765361629350908,9.413954155197722,0.8293446239041953,0.8293446239041953,0.4702278675076533,0.4702278675076533,0.9342857142857144,155.13277516833875,10.934285714285714,6.632472903367403,8.934285714285712,78.91601328100607,29.828919765543436,0.0,0.0,0.0,0.0,42.60358376808631,0.0,6.923737199690624,0.0,0.0,0.0,0.0,0.0,0.0,14.688716589235955,27.914867178850358,0.0,0.0,0.0,6.923737199690624,0.0,29.828919765543436,0.0,0.0,0.0,0.0,0.0,27.914867178850358,0.0,14.688716589235955,6.923737199690624,5.563451491696996,24.26546827384644,0.0,0.0,0.0,0.0,14.688716589235955,0.0,0.0,0.0,0.0,0.0,5.563451491696996,0.0,12.13273413692322,19.056471336613843,27.914867178850358,0.0,-1.9166666666666665,0.0,0.0,1.3425925925925928,0.0,8.24074074074074,0.0,2.0833333333333335,14.916666666666664,0.16666666666666666,10,0,0,0,0,0,1,0,1,0,0,4,0,0,0,0,1,3.7799200000000015,44.33100000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[C-]1[CH-][CH-][CH-][CH-]1.Cl[Ti](Cl)Cl +301,2.1203703703703702,2.1203703703703702,0.0,0.0,0.302458336997123,370.054,351.90999999999997,370.0216971742,134,0,0.0,-0.9445204551371323,0.9445204551371323,0.0,0.2727272727272727,0.45454545454545453,0.6363636363636364,,,,,,,,,3.3468125922638983,3.160294088052985e-07,504.50737458809874,13.882622599737113,12.099411626599814,14.307780792835917,9.966326495188785,6.7380338717125845,6.7380338717125845,4.27165152540788,4.27165152540788,2.769800358919502,2.769800358919502,1.774406123844766,1.774406123844766,-1.5610389610389597,95016.00949437208,20.43896103896104,13.126243416257063,8.022115153259396,153.76363834946022,120.32151021570301,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.13735630481131,0.0,34.13735630481131,0.0,0.0,0.0,0.0,0.0,0.0,109.19460723230902,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,34.13735630481131,0.0,0.0,109.19460723230902,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,34.13735630481131,0.0,0.0,11.126902983393991,0.0,60.6636706846161,48.53093654769288,0.0,0.0,0.0,0.0,0.0,2.6203703703703707,0.0,36.71296296296296,0.0,0.0,0.0,0.0,22,0,0,0,0,0,4,0,4,0,0,2,1,0,0,0,4,5.597400000000004,87.13400000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1[CH-][CH-][C-]([CH-]1)[C-]2[CH-][CH-][CH-][CH-]2.[Fe].[Fe] +302,0.0,0.0,0.0,0.0,0.3568123515465113,97.956,95.94,99.921058264,8,0,,,,,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.5,2.958039891549808,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6883116883116884,0.0,1.6883116883116884,0.14114187699093347,2.4996324430286685,21.756565851685,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-0.5379,2.79,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[MoH2] +303,3.28125,3.28125,1.1550925925925928,1.1550925925925928,0.48913825074202505,143.99099999999999,139.959,142.95238012755001,36,0,-0.3601707186887905,-0.7470093330083397,0.7470093330083397,0.3601707186887905,1.1666666666666667,1.6666666666666667,1.8333333333333333,79.91873090173947,10.68470767690008,1.1161676112648056,-2.2633337754665517,2.06153011879712,-1.3487264580523672,9.103005737852149,1.8933134404200096,1.8638263900908159,3.049648321313926,107.4988650600484,4.405777393935816,3.1873655497677307,4.773362088882434,2.893846850117352,1.7663325056942398,2.559330775251592,1.1031180696957432,2.0187935984874326,0.6219994482406043,1.150664961278839,0.35051707452310876,0.6557422507870053,-0.17000000000000004,33.548875021634686,4.001526586620926,1.5188093824291677,0.6575522038033053,45.28846316520612,44.668131687628204,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,0.0,0.0,0.0,0.0,0.0,28.738187789678854,0.0,0.0,0.0,0.0,0.0,15.929943897949348,0.0,0.0,0.0,0.0,28.738187789678854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.472719515832414,0.0,0.0,24.26546827384644,15.929943897949348,0.0,1.1550925925925928,3.28125,0.0,0.0,0.0,0.0,7.980324074074074,0.0,0.0,0.0,0.0,6,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,2.168,29.734999999999996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[CH-]1[CH-][CH-][C-]([CH-]1)Br +304,5.455246913580246,5.455246913580246,0.0,0.0,0.4903097764091778,254.92499999999998,246.861,253.9407289151,80,0,0.0,-0.746790200294102,0.746790200294102,0.0,0.6153846153846154,0.8461538461538461,0.9230769230769231,,,,,,,,,2.6342075800664855,2.057142839510204e-07,252.3338964472772,8.811554787871634,6.728284490128735,9.344326965283697,5.787693700234703,3.5326650113884797,4.288593957406934,2.2062361393914864,3.0791077003354554,1.2439988964812085,1.7479515271601787,0.7010341490462175,0.991991336027541,-0.20051948051948076,832.4095953010094,12.79948051948052,7.226751860892434,5.9503638143836355,98.6755060852099,81.77808295564057,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,17.068678152405656,23.20187978046503,0.0,0.0,0.0,0.0,0.0,58.57620317517553,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,17.068678152405656,0.0,0.0,48.53093654769288,10.045266627482652,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,10.045266627482652,0.0,0.0,48.53093654769288,0.0,23.20187978046503,0.0,10.910493827160492,0.0,1.6296296296296302,0.0,0.0,15.015432098765434,0.0,0.0,0.0,0.0,13,0,0,0,0,0,2,0,2,0,0,3,0,0,0,0,2,4.115300000000001,54.090000000000025,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[CH-]1[CH-][CH-][C-]([CH-]1)Cl.[CH-]1[CH-][CH-][C-]([CH-]1)Cl.[Fe] +305,2.1018518518518516,2.1018518518518516,0.0,0.0,0.4573045230528687,278.22299999999996,264.111,277.9941157471,92,0,0.0,-0.7470164379706115,0.7470164379706115,0.0,0.6666666666666666,0.9333333333333333,1.0666666666666667,,,,,,,,,2.9162258406805237,2.449999972e-07,277.0223096937867,10.22576835024473,8.788852125038007,11.526029870011511,6.863703305156274,4.379445409770842,6.828935152554019,2.6494531701743966,4.408758792684186,1.7355926289086645,3.2227327244425448,0.984855922795142,1.8434566572743136,-0.08051948051948066,2732.503612717651,14.919480519480521,9.167593472296971,6.1586688530199964,111.04507791097028,81.84567339751067,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.511538367022808,0.0,17.068678152405656,0.0,17.068678152405656,23.52376989878223,0.0,0.0,0.0,9.79096695103555,12.511538367022808,48.53093654769288,0.0,0.0,0.0,0.0,0.0,23.52376989878223,12.511538367022808,17.068678152405656,0.0,0.0,58.321903498728425,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,9.79096695103555,23.52376989878223,24.26546827384644,36.777006640869246,0.0,0.0,3.5509259259259256,2.6944444444444446,0.0,0.0,0.0,16.59722222222222,4.157407407407407,0.0,0.0,0.16666666666666666,15,0,0,0,0,0,2,0,2,2,0,3,2,0,0,0,2,4.2523000000000035,67.63200000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,CS[C-]1[CH-][CH-][CH-][CH-]1.CS[C-]1[CH-][CH-][CH-][CH-]1.[Fe] +306,2.1018518518518516,2.1018518518518516,1.3472222222222223,1.3472222222222223,0.3949203753105062,111.18899999999996,104.13299999999998,111.02958912355001,42,0,-0.05033538929361241,-0.7470164379706115,0.7470164379706115,0.05033538929361241,1.2857142857142858,1.8571428571428572,2.142857142857143,32.166406666637855,10.67089753586116,1.2933757110449775,-2.34057361923122,2.121783720395078,-1.497973893422185,7.982136733202714,1.5909457889337715,2.139132575078347,2.762608341443769,118.73595983423269,5.112884175122364,4.217649367222366,5.034145948150092,3.431851652578137,2.189722704885421,3.41446757627701,1.3247265850871983,2.2043793963420932,0.8677963144543321,1.6113663622212728,0.49242796139757095,0.9217283286371568,-0.30000000000000004,66.31310982742876,4.849253731343284,2.123680215888008,1.0309552120491483,47.90896769932661,40.922836698755326,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.255769183511404,0.0,0.0,0.0,0.0,11.761884949391115,0.0,0.0,0.0,4.895483475517775,6.255769183511404,24.26546827384644,0.0,0.0,0.0,0.0,0.0,11.761884949391115,6.255769183511404,0.0,0.0,0.0,29.160951749364212,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.895483475517775,11.761884949391115,12.13273413692322,18.388503320434623,0.0,0.0,1.7754629629629628,1.3472222222222223,0.0,0.0,0.0,8.29861111111111,2.0787037037037037,0.0,0.0,0.16666666666666666,7,0,0,0,0,0,1,0,1,1,0,1,1,0,0,0,1,2.1273999999999997,33.816,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CS[C-]1[CH-][CH-][CH-][CH-]1 +307,3.2325,3.2325,0.1449999999999999,-0.1449999999999999,0.5899143332952673,381.222,371.14199999999994,377.8251147191,78,0,,,,,0.46153846153846156,0.5384615384615384,0.6153846153846154,,,,,,,,,2.853628292638795,1.7399999919e-07,164.53494668635346,9.778174593052025,7.029431637914713,12.65946460769393,6.414213562373096,3.7112978063425612,14.952283371955584,1.9959294687273248,13.334083336133725,1.1111111111111118,1.1111111111111118,0.6415002990995845,0.6415002990995845,0.5431168831168831,1423.9605180267588,13.543116883116882,12.543116883116884,12.543116883116886,102.55492238234308,60.6636706846161,0.0,0.0,0.0,0.0,42.974222742836666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.53693607447802,24.437286668358645,0.0,0.0,0.0,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,0.0,24.437286668358645,0.0,18.53693607447802,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.53693607447802,0.0,0.0,0.0,0.0,60.6636706846161,24.437286668358645,0.0,0.0,6.32,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,13,0,0,0,0,0,2,0,2,0,0,3,0,0,0,0,2,4.499700000000002,61.92400000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1[CH-][CH-][CH-][CH-]1.Br[Zr]Br +308,2.4450000000000003,2.4450000000000003,0.17000000000000004,0.17000000000000004,0.38692992663110665,475.222,465.14199999999994,473.79738651910003,78,0,,,,,0.46153846153846156,0.5384615384615384,0.6153846153846154,,,,,,,,,2.853628292638795,1.7399999919e-07,164.53494668635346,9.778174593052025,7.029431637914713,13.802468111817166,6.414213562373096,3.7112978063425612,18.33333333333333,1.9959294687273248,20.94047162869037,1.1111111111111118,1.1111111111111118,0.6415002990995845,0.6415002990995845,1.043116883116883,1423.9605180267588,14.043116883116882,13.043116883116884,13.043116883116884,109.79607730729296,60.6636706846161,0.0,0.0,0.0,0.0,50.94357560568539,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.854596303309842,36.08897930237555,0.0,0.0,0.0,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,0.0,36.08897930237555,0.0,14.854596303309842,0.0,0.0,60.6636706846161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.854596303309842,0.0,0.0,0.0,0.0,60.6636706846161,36.08897930237555,0.0,0.0,5.0600000000000005,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,13,0,0,0,0,0,2,0,2,0,0,3,0,0,0,0,2,4.579900000000002,72.11000000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1[CH-][CH-][CH-][CH-]1.[Zr](I)I +309,5.731785084404131,5.731785084404131,0.6080864197530866,-0.6080864197530866,0.5663561313910326,170.71499999999997,159.62699999999995,170.031854562,54,0,0.06468331780747252,-0.08434466161027891,0.08434466161027891,0.06468331780747252,1.1,1.6,2.0,35.49569094230889,10.362040122104494,1.9723556270601503,-2.01030824808711,2.034644456546183,-2.2095995042395797,6.702732538848065,1.7385985951393672,1.8845053612018057,2.893762783606678,203.0025054923936,7.560477932315068,6.264715818957357,8.175345303355064,4.698377302757663,3.453725114524597,6.718440933481953,2.7062517619485775,6.118755285845734,1.5366717601927027,3.506881588325271,0.8476805040005463,1.9359191103196651,-0.27311688311688315,180.91251467537336,7.829690973005525,3.2167975826574455,1.8556165388488215,68.44221543935215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.01442238020537,12.13273413692322,5.022633313741326,8.796736650091386,0.0,25.58440218601136,0.0,0.0,0.0,13.094022707362173,0.0,29.288101587587764,0.0,0.0,5.186725645687458,0.0,0.0,11.600939890232516,8.796736650091386,0.0,0.0,0.0,24.26546827384644,18.1166560211035,0.0,0.0,0.0,8.796736650091386,0.0,0.0,0.0,0.0,5.022633313741326,5.186725645687458,0.0,12.13273413692322,25.226756844285394,11.600939890232516,0.0,5.731785084404131,0.0,2.3081481481481485,0.0,0.0,8.172839506172838,0.0,4.6175359032501895,-0.6080864197530866,0.25,10,0,0,0,0,0,1,0,1,0,0,2,1,0,0,0,1,2.0336999999999996,49.96300000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[SiH](C)C1=CC=C(C=C1)Cl +310,12.207592592592594,12.207592592592594,0.058888888888888546,-0.7253086419753083,0.4964301396058506,148.539,145.515,147.989134216,48,0,0.14419691151499353,-0.20689791646857378,0.20689791646857378,0.14419691151499353,1.2222222222222223,1.8888888888888888,2.3333333333333335,35.49569113153104,10.332536592124109,1.974359004514876,-1.8980932511922721,2.133529418088681,-1.7724812130420917,6.302168176706195,0.5834205615353859,1.7965675742516067,3.1716780304409156,222.2978870500104,6.85337115112852,4.365944226596559,5.121873172615014,4.198377302757662,2.304980581226426,2.6829450542356534,1.558430718868818,1.965630845609424,0.8816474954669951,1.188173169683305,0.4704998499972052,0.5880484013910744,-0.6300000000000001,104.20091930659319,6.4894743130227,2.3132651927761256,1.388918171783639,56.065740152231115,0.0,11.63444168209179,0.0,0.0,0.0,0.0,0.0,8.78083009534964,0.0,0.0,11.600939890232516,12.13273413692322,6.06636706846161,5.022633313741326,8.78083009534964,11.600939890232516,0.0,0.0,0.0,0.0,0.0,34.85617620121795,0.0,0.0,0.0,8.78083009534964,0.0,11.600939890232516,0.0,0.0,11.63444168209179,0.0,18.19910120538483,5.022633313741326,0.0,0.0,0.0,11.63444168209179,8.78083009534964,0.0,5.022633313741326,0.0,12.13273413692322,6.06636706846161,0.0,0.0,0.0,11.600939890232516,24.256450617283953,5.23898148148148,0.0,-0.058888888888888546,0.0,-1.3392901234567898,3.013858024691358,0.0,0.0,0.0,0.0,9,0,0,0,0,0,1,0,1,0,0,3,0,0,0,0,1,2.6182000000000007,31.368,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1F)F)Cl +311,12.502662037037037,12.502662037037037,0.24594907407407396,-0.24594907407407396,0.622459862249161,253.89599999999996,250.87199999999996,251.858552516,48,0,0.13799719774009186,-0.205718531564671,0.205718531564671,0.13799719774009186,1.2222222222222223,1.8888888888888888,2.3333333333333335,79.919761251617,10.353654003037947,1.9556724592286048,-1.9149839105905064,2.1860161460629084,-1.735933350842306,9.105487552420609,0.6200349432151545,1.7965675742516067,3.1716780304409156,222.2978870500104,6.85337115112852,4.365944226596559,7.537937304825967,4.198377302757662,2.304980581226426,3.89097712034113,1.558430718868818,3.328443146835028,0.8816474954669951,2.018013359426311,0.4704998499972052,1.0502746933860438,0.10999999999999993,104.20091930659319,7.219769484083424,2.7955789995506364,1.7615618299886946,69.33203373370591,0.0,5.817220841045895,0.0,0.0,0.0,0.0,0.0,4.39041504767482,0.0,0.0,15.929943897949348,34.12904510333418,4.472719515832414,4.472719515832414,4.39041504767482,31.859887795898697,0.0,0.0,0.0,0.0,0.0,32.961761078095556,0.0,0.0,0.0,4.39041504767482,0.0,31.859887795898697,0.0,0.0,5.817220841045895,0.0,27.144540237049657,0.0,0.0,0.0,0.0,0.0,4.39041504767482,0.0,5.817220841045895,4.472719515832414,4.472719515832414,6.06636706846161,12.13273413692322,0.0,31.859887795898697,0.0,13.74701388888889,6.168912037037037,0.0,0.0,0.0,-0.24594907407407396,4.830023148148149,0.0,0.0,0.0,0.0,9,0,0,0,0,0,1,0,1,0,0,3,0,0,0,0,1,3.3507000000000007,41.80000000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1Br)F)Br +312,11.741396447467878,11.741396447467878,0.04263888888888867,-0.3510071806500381,0.7528290992262124,226.31999999999996,204.14399999999998,226.168127944,92,0,0.24273753117437938,-0.3425107439385441,0.3425107439385441,0.24273753117437938,0.875,1.1875,1.4375,16.164972544248577,9.963606876236613,2.3321960855696386,-2.307228182887315,2.1215814019824917,-2.616300982882732,5.963672699401084,-0.1370703461940169,2.114622277178135,2.562970683622349,246.19232562657191,12.292528739883947,10.540111220059325,10.540111220059325,7.396754605515326,6.005343067457072,6.005343067457072,5.381446611365348,5.381446611365348,2.68017258116062,2.68017258116062,1.950458521084494,1.950458521084494,-1.06,2438.1594855863896,13.006934404283802,5.323263592982722,3.505549490768153,97.17055169996661,10.633577208012662,12.083681658295921,0.0,11.814359458703011,0.0,0.0,9.589074368143644,0.0,0.0,0.0,27.694948798762496,24.677455338174802,0.0,0.0,9.589074368143644,11.814359458703011,0.0,10.633577208012662,11.835812092322787,52.620273702910424,0.0,0.0,0.0,0.0,10.633577208012662,0.0,0.0,0.0,23.898041116998932,9.589074368143644,11.835812092322787,40.53659204461451,0.0,0.0,0.0,0.0,58.2,0.0,9.589074368143644,0.0,23.898041116998932,24.677455338174802,0.0,0.0,0.0,27.694948798762496,10.633577208012662,0.0,0.0,0.0,23.482792894935752,5.603888888888889,0.0,0.716016208952717,-0.7020143613000762,1.4007379062736205,8.165245128915764,0.0,0.8333333333333334,16,2,4,0,1,1,0,0,0,2,2,4,4,0,1,1,1,1.0617999999999994,62.77140000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CC1C(=O)NC(C(=O)N1)CC(C)C +313,7.4096064814814815,7.4096064814814815,1.1100113378684808,-3.0728327349458313,0.4286523718281877,470.74900000000014,444.54100000000034,470.118974282,160,0,0.3894647134834489,-0.4088335193982764,0.4088335193982764,0.3894647134834489,0.375,0.625,0.875,28.529767739936567,10.358248090714692,2.624050109778282,-2.5128931677572157,2.3054745624834867,-2.826720074469176,7.106425625031375,0.2573174840570568,2.849770748597235,1.8162254763003192,998.1314298694376,22.072857044049094,18.271750255184113,21.271750255184113,15.5420072056498,10.867479281483428,17.316969024266605,8.40328099484111,18.428158138093686,5.6818121650939775,18.58743676739247,4.392188384341357,20.13761821259527,-2.5893506493506484,28087340.498174347,21.266552888714926,8.399921443620121,3.749311448345051,192.5503074110545,12.345441295315357,0.0,0.0,0.0,0.0,25.682742614597878,0.0,0.0,0.0,0.0,121.32734136923226,33.84092529011201,0.0,0.0,12.345441295315357,46.42964519734772,0.0,0.0,0.0,13.094022707362173,0.0,121.32734136923226,0.0,0.0,20.746902582749833,0.0,0.0,0.0,25.682742614597878,12.345441295315357,0.0,0.0,121.32734136923226,13.094022707362173,0.0,0.0,27.69,25.682742614597878,0.0,0.0,0.0,0.0,20.746902582749833,0.0,0.0,24.26546827384644,110.15589580274798,12.345441295315357,21.409319255479968,0.0,0.0,4.440045351473923,0.0,0.0,41.841125283446715,0.0,4.299166666666666,-8.739656557067274,0.07692307692307693,32,0,3,0,1,1,4,0,4,3,0,6,4,0,1,1,5,3.264800000000002,136.54899999999986,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[Si]1(O[Si](O[Si](O1)(C2=CC=CC=C2)C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C +314,3.361111111111111,3.361111111111111,1.6388888888888888,1.6388888888888888,0.3963339686814092,54.09199999999999,48.044,54.046950192,22,0,-0.07008230826610218,-0.0990867373646055,0.0990867373646055,0.07008230826610218,1.0,1.25,1.25,13.37805378572964,10.645579751400382,1.290908900087874,-1.4417114184529805,1.5221537857296414,-1.2103202485996194,4.880053785729641,2.1475797514003796,1.370950594454669,2.7320508075688776,21.019550008653873,3.414213562373095,2.5689141007523464,2.5689141007523464,1.914213562373095,1.1498299142610593,1.1498299142610593,0.4714045207910318,0.4714045207910318,0.16666666666666666,0.16666666666666666,0.0,0.0,-0.52,6.854752972273345,3.48,2.48,1.48,26.454871306650865,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.309911580864757,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.309911580864757,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.309911580864757,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.152040213667762,0.0,13.157871367196995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.2777777777777777,6.722222222222222,0.0,0.0,4,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1.3584,20.393999999999995,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CC=C +315,10.704722222222223,10.704722222222223,0.23087962962963005,0.23087962962963005,0.530240264478204,126.19899999999998,112.08699999999997,126.104465068,52,0,0.15485747659315774,-0.2948785997667813,0.2948785997667813,0.15485747659315774,1.3333333333333333,1.8888888888888888,2.2222222222222223,16.137462999762423,10.151133802866823,1.905175219831992,-1.9061091654456137,1.9788747893407002,-1.886769898613127,5.89369271154848,-0.11387920898506819,1.8747757815208292,3.793598780216478,122.5293250129808,7.276020881938894,6.399812122026583,6.399812122026583,4.201907262607799,3.4027947579811997,3.4027947579811997,2.1641098616310686,2.1641098616310686,1.3135265259827604,1.3135265259827604,0.47894723326214605,0.47894723326214605,-0.5900000000000001,84.36491016843732,8.41,4.304693905251237,3.949811066126856,56.7657648964653,0.0,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,19.420578929450514,19.420578929450514,6.4208216229260096,0.0,4.794537184071822,5.783244946364939,0.0,0.0,0.0,33.61285484492389,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,0.0,33.61285484492389,11.64912463690315,0.0,0.0,0.0,17.07,0.0,4.794537184071822,0.0,5.783244946364939,6.4208216229260096,6.4208216229260096,5.573104530069267,6.076020106833881,13.847474399381248,6.923737199690624,0.0,0.0,0.0,10.704722222222223,0.0,1.1683796296296298,0.23087962962963005,0.0,3.3225000000000002,5.906851851851852,0.0,0.625,9,0,1,0,0,0,0,0,0,1,0,1,3,0,0,0,0,2.3218000000000005,39.346000000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=CC(=O)CC)C +316,10.075,10.075,0.5,0.5,0.3287844222313391,96.08899999999998,92.05699999999999,96.032362748,36,0,0.2093941207253204,-0.5944395048478255,0.5944395048478255,0.2093941207253204,1.4285714285714286,2.2857142857142856,2.5714285714285716,16.48961688971093,10.608247111553812,1.76407590450893,-1.8385913040426805,1.6641503200395489,-2.282768716310023,4.76236164944691,-0.6687681037727775,1.6856161633204378,3.0214653097240864,139.6171446997415,5.112884175122364,3.6120765582222822,3.6120765582222822,3.393846850117352,1.898971965329378,1.898971965329378,1.1010415975672916,1.1010415975672916,0.5912422183000071,0.5912422183000071,0.31569384192779715,0.31569384192779715,-1.12,47.19725257297226,4.050068027210885,1.5520524607896162,0.8551216873985937,40.79739638806403,5.20725302477729,0.0,0.0,6.196843571613076,0.0,0.0,0.0,0.0,0.0,0.0,4.845110929260056,6.06636706846161,11.165048876762647,6.196843571613076,4.845110929260056,0.0,0.0,5.098681808301038,0.0,0.0,0.0,29.733674304926666,0.0,0.0,4.845110929260056,0.0,0.0,0.0,5.098681808301038,0.0,5.20725302477729,0.0,24.526421280149375,0.0,0.0,0.0,39.83,0.0,5.20725302477729,0.0,0.0,4.845110929260056,0.0,12.393687143226153,12.13273413692322,0.0,5.098681808301038,0.0,0.0,0.0,0.5,13.415277777777778,0.0,0.0,3.313888888888889,2.770833333333333,0.0,0.0,0.0,7,0,3,0,0,0,0,1,1,2,0,3,0,0,0,0,1,-0.28500000000000014,23.196999999999996,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=[N+](N=C1)[O-] +317,2.3935185185185186,2.3935185185185186,0.8032407407407407,0.8032407407407407,0.4551795439182434,110.19999999999999,96.08799999999998,110.109550448,46,0,-0.026012755157252137,-0.0850607288405761,0.0850607288405761,0.026012755157252137,1.5,2.25,2.5,14.11998698549538,10.03754695363355,2.058859834184581,-2.0226263605866937,2.2320021889106565,-1.8749816024420214,5.08727989770424,0.7256501323702644,2.1159680315697544,2.4458303915261936,98.60593781761291,5.983127663125442,5.776020881938894,5.776020881938894,3.8045304526403108,3.493852488626014,3.493852488626014,2.8259681659297997,2.8259681659297997,1.8176838637131483,1.8176838637131483,1.2200831640194567,1.2200831640194567,-0.26,93.1025933890692,5.869198966408269,2.340807862747661,1.1180468774382823,51.59841164289232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.496599036284394,25.18037091493942,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,33.10993926815928,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,33.10993926815928,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,19.26246486877803,5.573104530069267,0.0,19.92349450621513,0.0,0.0,0.0,0.0,0.0,1.6712962962962965,0.8032407407407407,0.0,6.475555555555555,4.5499074074074075,0.0,0.75,8,0,0,1,0,1,0,0,0,0,0,0,1,0,0,0,1,2.752700000000001,36.772,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)C1=CCCC1 +318,9.82236111111111,9.82236111111111,0.2539583333333333,-0.2539583333333333,0.6415091441019021,142.24200000000002,124.09799999999997,142.135765196,60,0,0.06474208264826016,-0.3898950615931841,0.3898950615931841,0.06474208264826016,1.3,1.9,2.4,16.283739103672723,9.9537821152809,2.290967760252662,-2.2051113876883672,2.3284261367463865,-2.227480198677431,4.829415110797519,0.03662274827389189,2.330854871952875,2.2187447496862025,92.90138860756123,7.449747468305834,6.896961063805792,6.896961063805792,4.76776695296637,4.491373750716348,4.491373750716348,3.5350018208050775,3.5350018208050775,2.5299538448879737,2.5299538448879737,1.7889475198092653,1.7889475198092653,-0.04,244.7397615550519,8.060401606425705,3.3800579180003054,1.9786123266639852,63.44719054166921,5.106527394840706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.60702369139466,19.26246486877803,0.0,5.601050810983688,5.106527394840706,0.0,0.0,0.0,0.0,57.47053937115639,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.707578205824394,0.0,0.0,51.8694885601727,0.0,0.0,0.0,0.0,20.23,0.0,5.106527394840706,0.0,5.601050810983688,0.0,19.26246486877803,25.683286491704038,0.0,0.0,6.923737199690624,0.0,0.0,0.0,0.0,9.82236111111111,-0.2539583333333333,0.0,0.0,8.002716836734693,2.1788803854875285,0.0,1.0,10,1,1,1,0,1,0,0,0,1,1,1,3,1,0,1,1,2.4817000000000013,42.94280000000001,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC1(CCCC1)O +319,5.260416666666667,5.260416666666667,0.01965277777777774,-0.01965277777777774,0.4986998886406182,114.18799999999999,100.07599999999998,114.104465068,48,0,0.06514877983028931,-0.37182581709681894,0.37182581709681894,0.06514877983028931,1.5,2.0,2.125,16.49666189652101,10.176971174091824,2.064193923519129,-2.1696146155305085,2.0459953712748242,-2.181726859345309,4.678317178000218,0.015078227285341266,1.5920001314822056,3.239280745266341,68.94623615129038,6.621320343559644,5.899812122026585,5.899812122026585,3.5606601717798214,2.8092958607544705,2.8092958607544705,2.7120518042546804,2.7120518042546804,0.6341971654233106,0.6341971654233106,0.3089255650988791,0.3089255650988791,-0.30000000000000004,36.61600302409073,7.7,2.8759809750297274,5.699999999999999,51.352845911531816,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.578935683598497,6.076020106833881,20.771211599071872,0.0,12.207932775496605,4.736862953800049,0.0,0.0,0.0,0.0,26.37226241005556,6.606881964512918,12.654955790432378,0.0,0.0,0.0,0.0,0.0,0.0,12.207932775496605,4.736862953800049,0.0,20.771211599071872,12.654955790432378,0.0,0.0,0.0,9.23,0.0,0.0,0.0,5.601050810983688,6.606881964512918,0.0,0.0,6.076020106833881,20.771211599071872,6.578935683598497,4.736862953800049,5.260416666666667,0.0,0.0,0.0,-0.01965277777777774,0.0,0.0,1.7552083333333333,10.254027777777777,0.0,0.7142857142857143,8,0,1,0,0,0,0,0,0,1,0,1,2,0,0,0,0,1.9874999999999998,35.901999999999994,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C)OCC=C +320,11.92361111111111,11.92361111111111,0.45370370370370394,-0.45370370370370394,0.4239333762753164,88.12500000000001,79.053,88.068828508,36,0,0.1001186498909136,-0.24749553558353313,0.24749553558353313,0.1001186498909136,1.1666666666666667,1.6666666666666667,1.8333333333333333,19.1441673670736,10.34618344552997,2.1093430633873527,-1.8628738455859535,2.193883117695245,-1.849288801684449,4.631891931080947,0.3426364351551694,1.8638263900908159,2.184105569636068,37.20310343869659,4.405777393935816,3.783741866945043,3.783741866945043,2.893846850117352,2.5347144711637184,2.5347144711637184,1.8817388848951697,1.8817388848951697,1.2847144711637184,1.2847144711637184,0.875991186449124,0.875991186449124,-0.07,33.548875021634686,4.098634064080945,1.5854974606922656,0.7025242530437334,37.35872373481299,0.0,6.1716753955102925,0.0,0.0,0.0,0.0,0.0,4.39041504767482,0.0,0.0,12.841643245852019,12.841643245852019,0.0,0.0,4.39041504767482,0.0,0.0,0.0,0.0,31.85496188721433,0.0,0.0,0.0,0.0,0.0,4.39041504767482,0.0,0.0,6.1716753955102925,0.0,0.0,25.683286491704038,0.0,0.0,0.0,0.0,0.0,6.1716753955102925,4.39041504767482,0.0,0.0,0.0,25.683286491704038,0.0,0.0,0.0,0.0,0.0,11.92361111111111,0.0,0.0,0.0,0.0,0.0,0.0,3.4097222222222223,0.0,0.0,1.0,6,0,0,1,0,1,0,0,0,0,0,1,0,1,0,1,1,1.8985,23.363999999999994,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC(C1)F +321,11.11062106324011,11.11062106324011,0.09628086419753035,-3.8109490740740735,0.7489348919546488,236.676,227.60399999999998,235.991007448,78,0,0.26462186440630797,-0.49671732194555895,0.49671732194555895,0.26462186440630797,1.2142857142857142,1.8571428571428572,2.2857142857142856,35.73294336538868,10.302868601130477,2.167859256686501,-2.0658034506261655,2.2975153035569416,-1.9647887670959965,8.134259541236805,0.3924268751722997,2.1520405326294796,3.369655359402541,426.96746167780566,10.767584713501616,7.65125673289742,9.223682259843601,6.485711773084421,3.6545395716315308,5.963881328458796,2.454637539440478,4.98899870309552,1.6334720716138822,2.9765794442133564,0.9745405132172348,1.9848970841644855,-0.9400000000000002,1106.1488337715525,11.136569678407351,4.06080157761044,2.3000648030714888,86.82084566916804,9.473725907600098,16.394507142085583,0.0,0.0,9.050820825821477,0.0,0.0,8.417796984328938,0.0,0.0,0.0,12.13273413692322,16.7487563283511,14.219595082555067,17.891522891929036,19.733210085710965,0.0,0.0,0.0,4.895483475517775,14.219595082555067,18.19910120538483,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,10.682389259889488,22.637392066884004,9.050820825821477,0.0,0.0,23.094584680902603,0.0,0.0,0.0,52.6,9.050820825821477,8.417796984328938,0.0,10.644995308801679,5.749511833283905,0.0,26.352329219478285,6.06636706846161,0.0,0.0,20.156115167489588,31.94426445578231,0.0,-0.09628086419753035,0.0,0.0,0.6026157407407413,4.374668209876543,0.0,0.0,4.202510235575712,0.25,14,0,4,0,0,0,1,0,1,4,0,6,3,0,0,0,1,1.6313,52.58480000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC(=C(C=C1)OC)S(=O)(=O)Cl +322,4.279953703703703,4.279953703703703,0.7395833333333334,0.7395833333333334,0.3435447163463621,166.043,162.011,164.924782228,34,0,0.058937808191241906,-0.2316581267250618,0.2316581267250618,0.058937808191241906,1.8333333333333333,2.5,2.6666666666666665,79.9187295678182,10.809045959056698,1.6624827103948228,-1.7107954229107392,1.757776684826885,-1.7349155420671545,9.089028656852811,1.173380644778649,1.6143308351592656,2.8560067452242195,67.19344939991072,4.82842712474619,3.1476399213461432,5.550133041388573,2.914213562373095,1.5112199509111728,3.0409371491214383,0.661990010180539,1.6375624655729464,0.26086854678463134,0.7446075990122001,0.08790125919518965,0.3565081557897114,0.27999999999999997,20.986300857070454,6.28,5.280000000000001,4.280000000000001,50.59078559532912,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.992404732635669,0.0,0.0,15.929943897949348,12.217873443046695,5.330089647061427,11.706018258038123,0.0,33.30907919312159,0.0,0.0,4.992404732635669,0.0,11.874846052974002,0.0,0.0,0.0,0.0,0.0,0.0,28.147817340996042,17.03610790509955,0.0,0.0,0.0,4.992404732635669,0.0,0.0,0.0,12.36,0.0,0.0,0.0,0.0,0.0,11.874846052974002,0.0,0.0,0.0,38.30148392575726,0.0,0.0,7.4502546296296295,3.6082175925925926,3.118611111111111,0.0,0.0,0.0,0.0,0.7395833333333334,0.0,0.6666666666666666,6,0,1,0,0,0,0,0,0,2,0,3,2,0,0,0,0,1.4841,33.687000000000005,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(CBr)N=C=S +323,2.263888888888889,2.263888888888889,1.3252314814814814,1.3252314814814814,0.37908242774858664,68.11900000000001,60.05499999999999,68.062600256,28,0,-0.028825190340154027,-0.08528149797804957,0.08528149797804957,0.028825190340154027,1.8,2.2,2.2,14.006479174999166,10.018343754964526,1.9415413123002636,-2.047154383016999,2.1446954830730283,-1.843465940973624,5.074270890893526,0.874935275472068,1.2987949406953987,2.511032397353282,60.438561897747256,3.698670612749268,3.4915638315627207,3.4915638315627207,2.393846850117352,2.0504768156519493,2.0504768156519493,1.5891519502467626,1.5891519502467626,1.0314744144215573,1.0314744144215573,0.4330127018922193,0.4330127018922193,-0.26,10.39035952556319,2.950970464135022,0.8522145467348156,0.3436737121975501,32.5035852997025,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.64912463690315,19.765380445542643,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.765380445542643,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.765380445542643,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,5.573104530069267,0.0,12.999757306524504,0.0,0.0,0.0,0.0,0.0,1.5601851851851853,0.0,0.0,4.936342592592593,2.170138888888889,0.0,0.6,5,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1.7265,22.990999999999993,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CCC1 +324,9.597222222222221,9.597222222222221,0.25,0.25,0.38731082023466445,45.016000000000005,45.016000000000005,45.00147722,16,0,0.2728959075351112,-0.15911673069812343,0.2728959075351112,0.15911673069812343,2.0,2.0,2.0,19.139601765152065,11.727312224722198,1.2460833139705458,-1.097551530461112,1.3406022511271751,-1.0166057877963974,4.326912711303584,0.7506687556743173,0.9182958340544894,2.475534205527556,26.264662506490403,2.7071067811865475,1.3251780685091852,1.3251780685091852,1.4142135623730951,0.4125890342545926,0.4125890342545926,0.08451542547285165,0.08451542547285165,0.0,0.0,0.0,0.0,-0.5800000000000001,2.7548875021634682,2.42,1.4199999999999997,1.42,17.297366112224502,0.0,0.0,0.0,0.0,6.322990662141173,0.0,0.0,0.0,5.261891554738487,4.39041504767482,0.0,0.0,0.0,0.0,4.39041504767482,0.0,5.261891554738487,0.0,0.0,0.0,0.0,0.0,0.0,6.322990662141173,0.0,4.39041504767482,0.0,0.0,0.0,0.0,11.58488221687966,0.0,0.0,0.0,0.0,0.0,23.79,0.0,4.39041504767482,0.0,6.322990662141173,0.0,0.0,0.0,0.0,0.0,0.0,5.261891554738487,9.597222222222221,0.0,0.0,6.652777777777778,0.0,0.0,0.0,0.25,0.0,0.0,0.0,3,0,1,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0.43698000000000004,6.721,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(#N)F +325,11.61438177122701,11.61438177122701,0.14169985355253223,0.14169985355253223,0.7756231088047146,221.34399999999994,198.15999999999997,221.177964356,90,0,0.15745272359104104,-0.385493740654583,0.385493740654583,0.15745272359104104,1.1875,1.875,2.5,16.137768636033133,9.783150221340133,2.279777805083288,-2.3239486709330754,2.3289254990205914,-2.34696264805369,5.912592578169694,-0.11660073360758547,2.151480957059649,1.9528468164273056,297.8572023351798,11.596011838247808,10.512696297148949,10.512696297148949,7.550443374087078,6.550859692317192,6.550859692317192,6.132927204142377,6.132927204142377,3.6516978183987847,3.6516978183987847,2.9479351432348757,2.9479351432348757,-0.79,3829.6361035661753,11.68829973729288,4.603089638634643,3.098763659358965,98.49361745939456,5.316788604006331,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,33.10993926815928,24.67745533817481,24.235721871963687,0.0,4.794537184071822,5.783244946364939,0.0,5.316788604006331,5.41499046939678,64.83506658901129,0.0,11.773059419889714,0.0,0.0,5.316788604006331,0.0,0.0,0.0,11.8250857755129,4.794537184071822,5.41499046939678,58.79322575986332,11.773059419889714,0.0,0.0,0.0,29.1,0.0,4.794537184071822,0.0,11.198235415761719,12.462662452073971,6.4208216229260096,37.801147427685876,0.0,6.076020106833881,19.16426300338758,0.0,0.0,0.0,11.61438177122701,3.5840972222222227,1.3159128165154954,0.2866291099773244,0.6126851851851852,10.14095596340388,4.362004598135551,0.0,0.7857142857142857,16,1,2,2,0,2,0,0,0,2,1,2,2,1,0,1,2,3.181700000000002,66.11370000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CC(=CC(=O)C1)NC2CCCCC2)C +326,2.207175925925926,2.207175925925926,1.3530092592592593,1.3530092592592593,0.3925134126271643,82.146,72.06599999999999,82.07825032,34,0,-0.02831009583829161,-0.07406924989241509,0.07406924989241509,0.02831009583829161,1.0,1.3333333333333333,1.3333333333333333,14.109604146537544,9.91594004252372,2.046596108582816,-2.1474955483434552,2.248055027381028,-1.9456317708033528,5.188654511694656,0.7999679157399091,1.6143308351592656,2.6550459358271263,76.2114326716684,4.568914100752346,4.414213562373095,4.414213562373095,2.8045304526403108,2.457106781186547,2.457106781186547,2.060660171779821,2.060660171779821,1.6035533905932735,1.6035533905932735,0.6249999999999999,0.6249999999999999,-0.26,20.986300857070454,3.914216027874565,1.106724756124432,0.36757829804837444,38.868527414099105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.146209060138535,26.689117645233267,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.689117645233267,0.0,11.146209060138535,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.689117645233267,11.146209060138535,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,11.146209060138535,0.0,13.847474399381248,0.0,0.0,0.0,0.0,0.0,3.2129629629629632,0.0,0.0,2.7060185185185186,4.414351851851852,0.0,0.6666666666666666,6,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,2.1166,27.607999999999986,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(CC1)C +327,12.32236111111111,12.32236111111111,0.06770833333333326,0.06770833333333326,0.6457739271261387,207.31699999999995,186.14899999999994,207.162314292,84,0,0.22779943350814105,-0.34834134006187434,0.34834134006187434,0.22779943350814105,1.0,1.4,1.7333333333333334,16.15392230213255,9.490475478031355,2.543817900941785,-2.5579475027089638,2.5989926912346553,-2.5273873359556993,5.823909347244395,-0.15444767444445592,2.136752856217189,1.8962791634176914,259.6268658196604,10.629392033067417,9.830153380651986,9.830153380651986,7.088954061451614,6.307052919936416,6.307052919936416,6.397465269533969,6.397465269533969,4.898095184460548,4.898095184460548,4.8469185586532655,4.8469185586532655,-0.53,3173.0779914825257,9.6786887568389,2.989459127803479,1.3323640466387672,92.0224187102483,4.899909730850478,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,56.27864787604024,14.09534396535438,5.41499046939678,4.794537184071822,5.907179729351506,0.0,4.899909730850478,23.16870860788096,38.524929737556064,14.09534396535438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.902433425556364,4.794537184071822,23.16870860788096,38.524929737556064,0.0,0.0,0.0,0.0,20.310000000000002,0.0,4.794537184071822,0.0,5.41499046939678,5.907179729351506,17.75371813848418,38.524929737556064,0.0,18.99525369620486,0.0,0.0,0.0,0.0,14.148888888888887,0.0,0.06770833333333326,3.043564814814814,0.0,7.821344954648526,0.0,3.8351596749811034,0.9230769230769231,15,0,2,4,0,4,0,0,0,1,0,2,1,4,0,4,4,2.2910000000000004,59.29900000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)C(=O)C12CC3CC(C1)CC(C3)C2 +328,11.820592876039305,11.820592876039305,0.30721466364323535,-5.633917233560091,0.4181705899202107,236.11099999999993,230.06299999999993,236.027198752,88,0,0.42107662783684885,-0.46281813289137,0.46281813289137,0.42107662783684885,1.1333333333333333,1.5333333333333334,1.8,19.424284441059207,10.208086246731103,2.509140284563609,-2.136361795941222,2.3786846632342207,-2.269675967590886,5.828219486808814,-0.17361034340377024,1.9611838894186406,5.053120196348314,245.63442510196953,12.276020881938894,7.368740469359261,7.368740469359261,6.586552190957389,3.61527389446253,3.61527389446253,2.305579135598558,2.305579135598558,1.1595853533356921,1.1595853533356921,0.6261543986879174,0.6261543986879174,-1.2100000000000004,768.7840846521071,13.79,4.53948480010295,4.705020691402822,80.507580429133,4.736862953800049,5.573104530069267,0.0,0.0,0.0,18.3219023228388,0.0,4.794537184071822,26.34249028604892,0.0,0.0,6.923737199690624,6.076020106833881,6.606881964512918,35.87389042392079,5.969305287951849,0.0,0.0,0.0,19.276334234577572,6.606881964512918,11.64912463690315,0.0,0.0,0.0,26.34249028604892,0.0,0.0,24.928784287351714,9.53140013787187,0.0,6.923737199690624,11.64912463690315,0.0,0.0,0.0,26.3,29.97102695974195,31.137027470120742,0.0,6.606881964512918,0.0,0.0,6.923737199690624,0.0,0.0,4.736862953800049,0.0,74.87091836734695,0.0,10.448194444444445,0.0,-2.881064814814814,-1.6785648148148151,0.0,-11.87547335600907,0.9493235071806498,0.0,0.5714285714285714,15,0,2,0,0,0,0,0,0,2,0,8,2,0,0,0,0,2.6005000000000003,36.82600000000001,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)C=C(C(F)(F)F)C(F)(F)F +329,3.5889413265306125,3.5889413265306125,1.2105555555555556,1.2105555555555556,0.5398385518982659,130.18999999999997,120.10999999999997,130.07825032,50,0,-0.025667785920036185,-0.09906547247561262,0.09906547247561262,0.025667785920036185,1.1,1.8,2.4,13.836909521599395,10.191504790984846,1.7772571570504143,-1.8684276100738895,1.994238601433116,-1.6531266361153485,5.4972923805046845,1.6607770606426484,2.029573889867405,2.7587670006154434,219.05344312420405,7.234204518682008,5.825908934703555,5.825908934703555,4.931851652578137,3.2742736942483024,3.2742736942483024,2.005502619315018,2.005502619315018,1.2243303894946158,1.2243303894946158,0.743302522765047,0.743302522765047,-1.2999999999999998,251.66716234355823,6.8149425287356316,3.6736422574131145,1.9013276268669748,61.51196551271488,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.13883134640819,5.563451491696996,0.0,0.0,0.0,6.076020106833881,0.0,0.0,0.0,0.0,0.0,54.626262731271304,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.563451491696996,49.06281123957431,0.0,6.076020106833881,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.563451491696996,6.076020106833881,30.351141419052592,18.711669820521717,0.0,0.0,0.0,0.0,0.0,1.2105555555555556,0.0,10.149577191987907,5.7175925925925934,3.5889413265306125,0.0,0.0,10,0,0,0,0,0,1,0,1,0,0,0,2,0,0,0,1,2.8858000000000006,45.67300000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CC=CC1=CC=CC=C1 +330,10.172219072814311,10.172219072814311,0.021398337112622512,-0.5140192743764169,0.2206326202540013,164.124,160.09199999999998,164.033425368,60,0,0.26894533617111643,-0.2583096365296457,0.26894533617111643,0.2583096365296457,1.4166666666666667,2.0,2.4166666666666665,16.628211025327463,10.277156246914869,2.013476324045878,-1.89802572180834,2.169001007433061,-1.847674443789646,5.432882987490952,-0.38442989651063325,2.057933877254582,2.999189730319975,318.070647433561,8.974691494688162,5.9147520396860624,5.9147520396860624,5.736382105218448,3.033729172215988,3.033729172215988,1.9629502836793626,1.9629502836793626,1.2207191671922024,1.2207191671922024,0.6926549678471083,0.6926549678471083,-2.07,535.0628080861914,8.030704934541792,3.3589286891340064,1.7085198979475102,67.21810086077157,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,5.114250125629398,17.66386313570847,22.731832058859247,4.923311048817671,4.923311048817671,11.374772549367124,0.0,0.0,5.114250125629398,0.0,0.0,44.822627188649726,0.0,0.0,0.0,11.374772549367124,0.0,0.0,4.923311048817671,0.0,10.114318268765572,0.0,29.379718399475838,0.0,10.442840646037716,0.0,91.9,4.923311048817671,10.114318268765572,0.0,5.687386274683562,5.687386274683562,0.0,24.26546827384644,0.0,0.0,10.02596177288186,5.531128998785252,0.0,0.0,12.193793146888385,13.437287100025195,8.365216049382717,0.0,5.337037037037037,0.0,0.0,0.0,0.0,12,0,6,0,0,0,1,0,1,3,0,6,2,0,0,0,1,2.536600000000001,41.90240000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1N=[N+]=[N-])[N+](=O)[O-] +331,10.182423154446964,10.182423154446964,0.0013983371126224942,-0.5001303854875285,0.4108692785176988,165.13199999999998,160.09199999999998,165.04070182009,60,0,0.30757592037021897,-0.25830962105731986,0.30757592037021897,0.25830962105731986,1.4166666666666667,2.0,2.4166666666666665,16.628212680679727,10.2751203703141,2.0432422861209476,-1.8915029159083094,2.1433094028498756,-1.8793815500210338,5.483671249308753,-0.38442844618672956,2.057933877254582,2.8691623900779675,326.396476403863,8.974691494688162,5.967538444186104,5.967538444186104,5.736382105218448,3.083729172215988,3.083729172215988,2.015787208302013,2.015787208302013,1.257222666844543,1.257222666844543,0.7154168834833055,0.7154168834833055,-2.16,535.0628080861914,7.941626016260162,3.2957506235382033,1.665560697757209,67.56462805044026,0.0,5.687386274683562,0.0,0.0,11.080237596822172,5.084975242086809,10.114318268765572,0.0,0.0,0.0,0.0,17.558525534033606,12.13273413692322,4.923311048817671,4.923311048817671,11.374772549367124,5.392851322138609,0.0,0.0,0.0,5.425791397110385,39.46476178469882,0.0,0.0,5.425791397110385,11.374772549367124,0.0,0.0,4.923311048817671,0.0,15.507169590904184,0.0,24.26546827384644,0.0,5.084975242086809,0.0,83.32,4.923311048817671,10.114318268765572,0.0,5.687386274683562,5.687386274683562,0.0,24.26546827384644,0.0,0.0,10.510766639197193,5.392851322138609,0.0,0.0,9.682292768959435,20.92120496346687,2.7191874527588817,0.0,5.510648148148148,0.0,0.0,0.0,0.0,12,1,6,0,0,0,1,0,1,4,1,6,2,0,0,0,1,1.7747799999999998,41.80310000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1N[N+]#N)[N+](=O)[O-] +332,2.0,2.0,2.0,2.0,0.3695110694427644,56.108000000000004,48.044,56.062600255999996,24,0,-0.047001923410199216,-0.09194211202026763,0.09194211202026763,0.047001923410199216,1.0,1.25,1.25,13.426490009807724,10.59739590433905,1.3387570298654332,-1.4907736866908945,1.5669320623938208,-1.262184149961119,4.680482994746869,1.6434572368202558,1.370950594454669,2.549193338482967,15.219280948873624,3.414213562373095,3.1547005383792515,3.1547005383792515,1.914213562373095,1.488033871712585,1.488033871712585,0.6666666666666669,0.6666666666666669,0.3333333333333334,0.3333333333333334,0.0,0.0,-0.26,6.854752972273345,3.7400000000000007,2.7400000000000007,1.7400000000000013,27.144474338835117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.152040213667762,13.847474399381248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.847474399381248,0.0,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.847474399381248,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.99951461304901,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.5,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.5824,20.487999999999996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC=CC +333,2.222824074074074,2.222824074074074,0.41648148148148145,0.41648148148148145,0.6132121046613574,258.36400000000003,240.21999999999994,258.140850576,98,0,0.012967357897374457,-0.062248730213656525,0.062248730213656525,0.012967357897374457,0.5,0.9,1.35,14.174004539967525,9.859257764420931,2.1360557936998923,-2.1794411255902792,2.27710408045128,-2.044102537703975,5.344340501296373,0.8050180046391128,2.551779563650304,1.9625952652145668,587.1580430709384,13.62310957574327,11.444711088220565,11.444711088220565,9.932652990377573,7.07120275781564,7.07120275781564,5.063675767692609,5.063675767692609,3.6865339046529972,3.6865339046529972,2.648641399488033,2.648641399488033,-2.339999999999999,71858.11251239256,12.681588779340341,6.2050489007581,2.970513121145395,120.27547576041827,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,90.99550602692418,23.111176098016994,5.917906046161393,0.0,0.0,0.0,0.0,0.0,0.0,12.338727669087403,0.0,107.68586050201517,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,0.0,22.60826052125238,90.99550602692418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,6.4208216229260096,16.690354475090988,0.0,0.0,90.99550602692418,0.0,0.0,0.0,0.0,0.0,4.134548374905519,0.41648148148148145,32.245729402872264,1.0365740740740739,0.0,0.0,0.1,20,0,0,0,0,0,3,0,3,0,0,0,4,0,0,0,3,5.061200000000004,84.87300000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)CC(C2=CC=CC=C2)C3=CC=CC=C3 +334,2.3194444444444446,2.3194444444444446,0.6988888888888889,0.6988888888888889,0.7121434431069852,210.31999999999996,192.17599999999996,210.140850576,82,0,-0.02498402627392225,-0.06224873616843651,0.06224873616843651,0.02498402627392225,0.6875,1.0625,1.4375,14.088741277812764,9.942892961929482,2.0374689006790954,-2.1085199646720056,2.13282596137664,-2.03026527594425,5.177524405941145,0.5771097652584194,2.3115289161242996,1.922984044254818,361.0681482751901,11.217332181807452,9.765066523458982,9.765066523458982,7.84333659290053,5.922320836349818,5.922320836349818,4.484617125293379,4.484617125293379,2.853977270004685,2.853977270004685,2.1050933071003586,2.1050933071003586,-1.5599999999999996,6213.389726542117,10.941355741093721,5.503608189808466,3.233156478277586,97.94826578314743,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,67.58740788430673,29.886452275407404,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,19.765380445542643,0.0,71.7905736680101,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,5.917906046161393,18.050640183084614,60.6636706846161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,12.841643245852019,11.126902983393991,0.0,0.0,67.58740788430673,0.0,0.0,0.0,0.0,0.0,2.8720946712018143,0.6988888888888889,21.45136904761905,2.3248696145124716,2.3194444444444446,0.0,0.25,16,0,0,0,0,0,2,0,2,0,0,0,4,0,0,0,2,4.107900000000003,69.45600000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CC1=CC=CC=C1)CC2=CC=CC=C2 +335,11.24164493575208,11.24164493575208,0.7681769652305368,-1.3210700113378686,0.7058654634289901,284.358,268.22999999999996,284.12011513199997,106,0,0.1767343627974413,-0.36944995950936665,0.36944995950936665,0.1767343627974413,0.5909090909090909,1.0,1.4545454545454546,16.283255893743487,9.86478838747931,2.2846290179008997,-2.2304407076365975,2.283813764100068,-2.247170879515016,5.470237893669012,0.14502449442975537,2.619564333026622,2.1083992630838115,741.3206258203292,15.252866087740191,12.10746763334435,12.10746763334435,10.788641693029941,7.205657605318857,7.205657605318857,5.058486407978286,5.058486407978286,3.544655630717607,3.544655630717607,2.3538202901561998,2.3538202901561998,-2.819999999999999,170166.89907340935,14.13137590382717,6.3018726525956685,2.9298901029032893,130.43387701887016,5.106527394840706,0.0,5.601050810983688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,90.70364052771225,12.13273413692322,16.690354475090988,0.0,5.106527394840706,0.0,0.0,0.0,0.0,5.601050810983688,0.0,107.68586050201517,0.0,11.840868637711289,0.0,0.0,0.0,0.0,5.106527394840706,5.601050810983688,11.840868637711289,16.690354475090988,90.99550602692418,0.0,0.0,0.0,20.23,5.601050810983688,5.106527394840706,0.0,0.0,0.0,16.690354475090988,0.0,0.0,90.99550602692418,11.840868637711289,0.0,0.0,0.0,0.0,11.24164493575208,1.0974943310657599,6.132769274376417,28.77809145880575,0.0,0.0,0.0,0.047619047619047616,22,1,1,0,0,0,3,0,3,1,1,1,2,0,0,0,3,3.9742000000000037,89.20280000000004,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O +336,12.223940854119425,12.223940854119425,0.11326388888888883,-4.384889455782313,0.6722396519614203,202.17499999999995,193.10299999999995,202.060549568,76,0,0.4159329977655332,-0.29420751646803966,0.4159329977655332,0.29420751646803966,1.3571428571428572,2.0,2.5,19.41317027328663,10.057599718631009,2.3014177074136626,-2.0676240601247704,2.2913769980515655,-2.0644842645049724,5.954861203414107,-0.13714318227230804,2.154232409366541,3.0759392949872226,341.46550185730547,10.767584713501616,7.558649567436595,7.558649567436595,6.447706970623635,4.153098231571512,4.153098231571512,2.8552933877294926,2.8552933877294926,1.8329874534682125,1.8329874534682125,1.073091018014635,1.073091018014635,-1.3200000000000003,1098.658528776936,10.758864353312303,3.817962024677998,2.3400271616115886,79.54929988590585,0.0,0.0,5.783244946364939,0.0,0.0,6.176298517443475,4.794537184071822,0.0,13.171245143024459,0.0,19.056471336613843,12.13273413692322,11.984273114623004,5.563451491696996,17.96578232709628,5.783244946364939,0.0,0.0,0.0,19.520857340060108,0.0,35.392371257240434,0.0,0.0,0.0,13.171245143024459,0.0,0.0,5.783244946364939,6.176298517443475,0.0,29.265998990082444,24.26546827384644,0.0,0.0,0.0,17.07,11.73975000914047,17.96578232709628,0.0,17.767518060987943,0.0,12.13273413692322,12.13273413692322,6.923737199690624,0.0,0.0,0.0,36.67182256235827,0.0,11.125256991685564,0.0,-0.6674768518518519,-0.2813888888888887,4.4633564814814815,-4.17525604686319,1.6136857520786092,0.0,0.3,14,0,1,0,0,0,1,0,1,1,0,4,2,0,0,0,1,3.2981000000000016,46.065500000000014,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)C1=CC(=CC=C1)C(F)(F)F +337,5.239969135802468,5.239969135802468,0.14351851851851882,-0.14351851851851882,0.44415994956797644,94.541,87.485,94.018542524,32,0,0.12752929744324285,-0.3660257617963419,0.3660257617963419,0.12752929744324285,1.8,2.0,2.0,35.49576027922066,10.8642467532622,1.8158268078313333,-1.9138880036800343,1.8863047929363062,-1.8927876915438544,6.189075163031766,0.18192304123130976,1.3787834934861756,2.5395388613593908,20.854752972273346,4.284457050376173,3.363563032662716,4.119491978681171,2.270055610029662,1.4395187102849971,1.8759544907569818,0.778709491664499,1.3933194334114336,0.32478934103299073,0.5029635023079404,0.0,0.0,0.24999999999999997,9.65148445440323,5.25,2.485294117647059,4.25,36.885946713011315,4.736862953800049,5.563148209792634,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,6.923737199690624,7.109797541277533,0.0,4.736862953800049,11.600939890232516,0.0,0.0,0.0,12.486885409483257,7.109797541277533,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,12.672945751070166,4.736862953800049,0.0,6.923737199690624,0.0,0.0,0.0,0.0,9.23,0.0,0.0,0.0,5.563148209792634,0.0,0.0,0.0,14.033534740968157,0.0,4.736862953800049,11.600939890232516,4.515432098765432,5.239969135802468,0.0,0.0,-0.14351851851851882,0.0,0.0,0.0,1.7654320987654322,1.5671296296296298,1.0,5,0,1,0,0,0,0,0,0,1,0,2,1,0,0,0,0,1.2176,22.32399999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(OC)Cl +338,4.520249433106576,4.520249433106576,0.9166666666666669,0.9166666666666669,0.4576076570284815,163.24499999999998,154.17299999999997,163.045570288,56,0,0.07708241367415496,-0.1944456668512864,0.1944456668512864,0.07708241367415496,1.3636363636363635,2.090909090909091,2.727272727272727,32.09193711132594,10.096995362404913,1.956981242171499,-1.9990270962401562,2.194850948712178,-1.7847060911572652,7.778227112529681,1.3162349128047595,1.9926950954784919,3.2644362715013733,311.3388137401482,8.267584713501616,6.587512693532699,7.4040092744604245,5.253218857624056,3.3953546765881826,3.8036029670520453,2.4221270277939224,2.6047012136289776,1.7421317908509548,1.8334188837684824,0.9059022072701547,1.0042503813983914,-0.98,320.8239103720372,8.119800399201598,3.422420003728164,1.7320313091781339,71.78033219575178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.992404732635669,0.0,12.13273413692322,43.258617894283546,0.0,10.84864812680911,0.0,23.066521569855805,0.0,0.0,4.992404732635669,13.847474399381248,0.0,29.32600418877882,0.0,0.0,0.0,5.687386274683562,0.0,12.217873443046695,5.1612618521255476,0.0,13.847474399381248,11.126902983393991,23.1915059380205,0.0,0.0,0.0,12.36,0.0,0.0,0.0,0.0,0.0,5.687386274683562,11.126902983393991,0.0,19.056471336613846,35.36164429596015,0.0,0.0,4.520249433106576,3.9318518518518517,2.3603703703703705,3.3206944444444453,0.0,5.951588246409675,0.0,4.081912320483749,0.0,0.2222222222222222,11,0,1,0,0,0,1,0,1,2,0,2,1,0,0,0,1,3.037740000000001,50.602000000000025,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C(=CC=C1)N=C=S)C +339,3.253185941043084,3.253185941043084,1.090702947845805,1.090702947845805,0.5055785610152125,188.31399999999996,168.15399999999997,188.15650064,76,0,0.008864564758566479,-0.10332290832186024,0.10332290832186024,0.008864564758566479,0.35714285714285715,0.6428571428571429,0.9285714285714286,13.93141251584616,10.102168618440045,1.8813602583782565,-1.9488827257595245,2.0443457501455407,-1.789142309344716,5.000817670100366,0.6960460856907871,2.217310877391657,2.2105263157894735,192.682550622245,9.899494936611669,9.071067811865477,9.071067811865477,7.0,5.914213562373095,5.914213562373095,3.8284271247461894,3.8284271247461894,2.457106781186547,2.457106781186547,1.560660171779821,1.560660171779821,-0.88,1873.6276913959503,11.196219512195121,8.706518441403926,6.616040303390838,88.47611814517477,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.681737275422577,12.841643245852019,25.683286491704038,25.683286491704038,0.0,0.0,0.0,0.0,0.0,0.0,64.20821622926012,0.0,0.0,0.0,23.681737275422577,0.0,0.0,0.0,0.0,0.0,0.0,23.681737275422577,64.20821622926012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.683286491704038,38.524929737556064,0.0,0.0,23.681737275422577,0.0,0.0,0.0,0.0,0.0,0.0,13.012743764172335,0.0,11.987256235827667,0.0,0.0,0.7142857142857143,14,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,3.9078000000000035,61.722000000000044,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC#CCCCCCC#CCC1 +340,3.5986026077097506,3.5986026077097506,1.1015277777777777,1.1015277777777777,0.37386133346116,96.173,84.07699999999998,96.093900384,40,0,-0.03161929323124635,-0.10307182947824979,0.10307182947824979,0.03161929323124635,1.4285714285714286,2.142857142857143,2.5714285714285716,13.74607568650787,10.279782603345511,1.6798271507120697,-1.7874776567905803,1.8836066172644845,-1.5827363160182688,4.799957902524351,1.0526997565826959,1.690933805959686,2.821786283582492,60.438561897747256,5.535533905932738,4.8533711511285205,4.8533711511285205,3.414213562373095,2.6354284739145486,2.6354284739145486,1.435060997513288,1.435060997513288,0.7731597389607807,0.7731597389607807,0.38074284172936224,0.38074284172936224,-0.52,35.509609925153406,6.48,5.48,5.480000000000001,45.54969764984068,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.578935683598497,18.228060320501644,19.765380445542643,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.765380445542643,0.0,24.806996004100142,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.765380445542643,24.806996004100142,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,0.0,0.0,12.999757306524504,18.73097589726626,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.370555555555555,5.629444444444445,0.0,0.42857142857142855,7,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,2.5287000000000006,34.24499999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CC=CCCC=C +341,3.631435185185185,3.631435185185185,0.5949074074074072,0.5949074074074072,0.4730802756958866,96.173,84.07699999999998,96.093900384,40,0,-0.023013494530897023,-0.10306159729350681,0.10306159729350681,0.023013494530897023,1.5714285714285714,2.142857142857143,2.2857142857142856,13.918748608922666,10.106916896034196,1.8617268773533575,-1.95089625099919,2.0004067334475524,-1.8159389295129122,4.809122624828532,0.7476158214691999,1.679822907155627,3.1481038949855176,62.43856189774725,5.698670612749268,4.8533711511285205,4.8533711511285205,3.308060412490447,2.5436767643784117,2.5436767643784117,1.737363539578557,1.737363539578557,0.9408206176123194,0.9408206176123194,0.35911675639654195,0.35911675639654195,-0.52,31.916635235956914,6.48,3.662481751824818,3.3066103316326534,45.54969764984068,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.157871367196995,19.075777413358384,12.338727669087403,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,13.344558822616634,0.0,25.309911580864757,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,13.344558822616634,25.309911580864757,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,6.4208216229260096,0.0,0.0,12.152040213667762,20.08160856688762,0.0,0.0,0.0,0.0,0.0,0.0,0.5949074074074072,0.0,4.886435185185185,9.35199074074074,0.0,0.42857142857142855,7,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,2.3846000000000007,34.17499999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CC=C)C=C +342,9.486224350078318,9.486224350078318,0.06567901234567897,-0.14732229496479676,0.1193284483020211,456.79600000000045,396.3160000000002,456.45424577999995,194,0,0.1037908639383696,-0.39358280576144394,0.39358280576144394,0.1037908639383696,0.46875,0.8125,1.1875,16.536984476220162,10.05428077813207,2.0722496785358513,-2.154073835054014,2.1249344684232168,-2.2441794635804646,4.552231592811334,-0.04373897612772484,2.8094260578947097,3.2574475837232453,321.52383488312324,23.37634014241295,22.22583675646754,22.22583675646754,15.846065214951233,14.648665573497613,14.648665573497613,9.821356234657804,9.821356234657804,6.5010515599351075,6.5010515599351075,4.252914309464638,4.252914309464638,-0.12,9255954.756322315,31.88,28.912383419689117,26.134872614029906,201.97895444214444,14.580253302440804,6.103966387748303,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,142.2639068579015,12.841643245852019,13.213763929025836,13.213763929025836,14.580253302440804,0.0,0.0,0.0,0.0,161.20951649150183,26.427527858051672,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.63802164064068,9.473725907600098,0.0,155.10555010375353,0.0,0.0,0.0,0.0,38.69,0.0,5.106527394840706,0.0,12.71084835226122,6.606881964512918,26.055407174877857,128.41643245852023,0.0,0.0,13.847474399381248,9.473725907600098,11.545627822196426,0.0,0.0,9.486224350078318,0.0,0.0,0.0,29.592168654630974,6.709312506427613,0.0,1.0,32,1,3,0,0,0,0,0,0,3,1,3,28,0,0,0,0,9.002500000000005,140.56679999999997,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,0,CCCCCCCCCCCCCCOCC(CO)OCCCCCCCCCCCC +343,13.193434429327286,13.193434429327286,0.30457049949609516,-1.147314814814815,0.7910557443180215,324.37600000000003,304.21600000000007,324.13615912,124,0,0.328999217888911,-0.4648404572898387,0.4648404572898387,0.328999217888911,1.0,1.6666666666666667,2.4166666666666665,16.71498051227495,9.706345366482537,2.708562724507993,-2.3213628851858976,2.6035414245594497,-2.5486009388739146,5.935275111661524,-0.16671279691336463,2.9070072610082733,2.063799695746784,856.7125079737016,17.112519696192862,14.304201558179757,14.304201558179757,11.419687635495572,8.19659453059812,8.19659453059812,6.619527577104496,6.619527577104496,4.9524324331860745,4.9524324331860745,3.9222434634547896,3.9222434634547896,-2.4899999999999993,346433.86930887797,15.062085502532627,4.757247130071593,1.6572418099515613,140.89852972223983,14.210588861400147,11.49902366656781,0.0,5.41499046939678,5.7871111525705965,5.969305287951849,4.794537184071822,0.0,0.0,0.0,29.828919765543436,38.46739722769209,18.050640183084617,6.606881964512918,19.005126045471968,5.969305287951849,0.0,0.0,0.0,38.89705042072987,6.606881964512918,58.65200837755764,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,0.0,18.363298405035362,14.94639060726865,13.847474399381248,36.10128036616923,36.39820241076966,0.0,0.0,0.0,44.760000000000005,11.202101621967376,4.794537184071822,0.0,5.969305287951849,18.105905631080727,22.253805966787983,0.0,0.0,64.09315120953215,0.0,14.210588861400147,17.79339167611489,0.0,13.193434429327286,0.0,2.6426030118837667,-0.13385156840513923,11.74547742399429,0.0,7.925611693751574,0.0,0.35,24,0,4,0,2,2,2,0,2,4,0,4,2,0,0,0,4,3.653640000000003,89.43200000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,5,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)C12C3=C(C=C(C=C3)C)OC1(OC4=C2C=C(C=C4)C)C +344,10.691459444519058,10.691459444519058,0.1846731964390691,-0.1846731964390691,0.4652296975272086,202.24999999999997,184.10599999999997,202.120509056,82,0,0.3049964265602737,-0.4656801897013952,0.4656801897013952,0.3049964265602737,0.8571428571428571,1.2142857142857142,1.5,16.537710560753133,10.32305267701724,1.9897998386327729,-2.0358193457458453,1.9438005764609978,-2.067822247394326,5.686598662571914,-0.14532505628868475,2.216651758376141,3.1381552197716123,156.96081175542733,10.811554787871634,8.875633848974738,8.875633848974738,6.701907262607799,5.015167193676994,5.015167193676994,2.8551539232880634,2.8551539232880634,1.6421248244460596,1.6421248244460596,0.780256758392009,0.780256758392009,-1.06,1119.4091379799513,12.94,8.534349380925875,7.581959097553653,84.57386471650032,9.473725907600098,0.0,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,13.847474399381248,12.841643245852019,12.841643245852019,13.213763929025836,19.06280027574374,11.938610575903699,0.0,0.0,0.0,39.53076089108528,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.152374504929533,19.06280027574374,0.0,39.53076089108528,0.0,0.0,0.0,0.0,52.6,0.0,9.589074368143644,0.0,11.938610575903699,26.055407174877857,12.841643245852019,0.0,13.847474399381248,0.0,0.0,9.473725907600098,9.690269746787603,0.0,21.382918889038116,0.0,0.0,-0.3693463928781382,0.0,2.292767703142884,4.336723387242868,0.0,0.8,14,0,4,0,0,0,0,0,0,4,0,4,7,0,0,0,0,1.673,51.73400000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,CCC(=O)OCCCCOC(=O)CC +345,4.802222222222222,4.802222222222222,1.6527777777777777,1.6527777777777777,0.37253922246462745,66.103,60.05499999999999,66.046950192,26,0,-0.016436500227297784,-0.11530662498844554,0.11530662498844554,0.016436500227297784,1.8,2.4,2.4,13.471798385885938,10.552732919589259,1.406137373387922,-1.5137689716446157,1.5793845862301374,-1.3486130678478654,5.065551259913099,1.762233281821799,1.4056390622295665,3.044400719010069,62.59772060569362,4.121320343559642,3.232050807568877,3.232050807568877,2.414213562373095,1.488033871712585,1.488033871712585,0.6666666666666669,0.6666666666666669,0.2628917115316044,0.2628917115316044,0.09622504486493767,0.09622504486493767,-0.7,11.245112497836532,4.300000000000001,3.3,3.2999999999999985,32.50864184509099,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.423349895620259,11.996454425689524,12.999757306524504,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.923737199690624,0.0,12.152040213667762,0.0,12.343784214475903,0.0,0.0,0.0,0.0,0.0,0.0,12.343784214475903,6.923737199690624,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.076020106833881,12.999757306524504,5.920434318855644,6.423349895620259,0.0,0.0,0.0,0.0,0.0,2.3368055555555554,0.0,8.274444444444445,1.88875,0.0,0.2,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.1957,23.64699999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,CC=CC#C +346,9.813985260770975,9.813985260770975,0.6087962962962965,0.6087962962962965,0.5027688999060538,198.01899999999998,193.98699999999997,196.947625848,50,0,0.24004671397938454,-0.21096796711877422,0.24004671397938454,0.21096796711877422,1.4,2.1,2.7,79.91873097140932,10.31740333586635,1.918155041472363,-1.9053834801446985,2.226133257653024,-1.6460870530765686,9.103663540585934,0.5650827687256006,1.9437420409237725,3.1443957585578266,278.68952526087224,7.397341225498537,5.042827435731551,6.628823974846256,4.842535255101096,2.667670246426129,3.4606685159834814,1.6545020462992874,2.5088389454738085,1.018547754991114,1.6891191973851478,0.5915744408230006,0.9650133090530046,-0.9199999999999999,213.81162450161497,7.190132158590309,3.299121844413455,1.529765732401874,66.72073742543881,0.0,0.0,0.0,6.079939479738863,0.0,0.0,0.0,4.794537184071822,4.992404732635669,0.0,12.13273413692322,28.06267803487257,4.472719515832414,5.687386274683562,4.794537184071822,27.697269652371773,0.0,0.0,4.992404732635669,0.0,0.0,28.738187789678854,0.0,0.0,0.0,5.687386274683562,0.0,15.929943897949348,6.079939479738863,4.794537184071822,0.0,0.0,33.730592522314524,0.0,0.0,0.0,29.43,0.0,4.794537184071822,0.0,0.0,5.687386274683562,4.472719515832414,6.079939479738863,12.13273413692322,12.13273413692322,20.922348630585017,0.0,0.804027777777778,3.2246064814814814,13.267758408919123,0.0,0.6087962962962965,0.0,7.20832955404384,1.469814814814815,0.0,0.0,0.0,10,0,2,0,0,0,1,0,1,2,0,3,1,0,0,0,1,2.4164000000000003,41.923500000000004,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C(=C1)N=C=O)Br +347,4.136120559334845,4.136120559334845,0.8389988425925927,0.8389988425925927,0.6335371707498824,340.01800000000003,331.95399999999995,337.905422456,80,0,0.08573804772727901,-0.1505767254597579,0.1505767254597579,0.08573804772727901,0.5625,0.875,1.1875,79.91976141124358,10.308788376787469,1.911272878180196,-1.9381809413144657,2.2122398725934986,-1.6569216122119201,9.104477524644327,1.2286139551842503,2.3047335910896467,2.1451719267172638,441.932139382656,11.38046888862398,8.269158290535378,11.441151368764787,7.737183443017884,4.667912478601023,6.253909017715727,3.152833559966307,4.984184617549687,1.9341925122681423,2.9915235383446106,1.13098514502296,1.6596506580611945,-0.9999999999999996,5494.484881157718,11.484375,5.365079365079365,3.25,110.67037038133279,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.228500251258795,0.0,31.859887795898697,48.53093654769288,8.945439031664828,11.374772549367124,0.0,43.23466034526582,0.0,0.0,10.228500251258795,0.0,0.0,57.47637557935771,0.0,0.0,0.0,11.374772549367124,0.0,31.859887795898697,0.0,0.0,0.0,0.0,67.7048758306165,0.0,0.0,0.0,24.72,0.0,0.0,0.0,0.0,0.0,20.320211581031952,0.0,0.0,48.53093654769288,42.088388047157494,0.0,2.074243869673163,6.743871235936982,0.0,8.27224111866969,1.6779976851851857,0.0,15.398312757201648,0.0,0.0,0.0,0.0,16,0,2,0,0,0,2,0,2,2,0,4,2,0,0,0,2,5.6270000000000024,72.46000000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1N=NC2=CC=C(C=C2)Br)Br +348,10.760755399829971,10.760755399829971,0.1137265974676136,0.1137265974676136,0.3646174895622325,264.453,232.19699999999995,264.245315644,110,0,0.15211293609133295,-0.29518094802890393,0.29518094802890393,0.15211293609133295,1.0,1.631578947368421,2.210526315789474,16.13685497665183,9.944045803844523,2.027944364526528,-2.1168875048546063,2.1847436543225585,-1.9663031165684939,5.869468661871809,-0.11218139310370756,2.2741942142852847,3.6850558130484408,296.81214397345275,14.673362107437434,13.53764032353128,13.53764032353128,8.913591357920934,7.758490150641964,7.758490150641964,6.304937254118608,6.304937254118608,3.458111462137896,3.458111462137896,2.179482290851845,2.179482290851845,-0.8500000000000001,8914.841319998315,18.15,11.016891613149518,13.383236151603496,119.72558300824714,0.0,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,64.17964283451295,44.60094984438993,0.0,0.0,4.794537184071822,5.783244946364939,0.0,0.0,11.835812092322787,73.14361573600918,0.0,23.80116485057091,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,11.835812092322787,73.14361573600918,23.80116485057091,0.0,0.0,0.0,17.07,0.0,4.794537184071822,0.0,5.783244946364939,0.0,18.256633715248796,37.67721264469932,12.999757306524504,6.076020106833881,33.770968905596376,0.0,0.0,0.0,10.760755399829971,0.0,1.3674818646594442,1.7986828143664362,0.0,13.37643998273806,10.69663993840609,0.0,0.7222222222222222,19,0,1,0,0,0,0,0,0,1,0,1,10,0,0,0,0,5.710600000000007,85.28200000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CCCC(C)CCCC(=CC=CC(=O)C)C +349,2.0833333333333335,2.0833333333333335,1.4166666666666667,1.4166666666666667,0.396049481076966,57.116,48.044,57.070425287999996,25,1,-0.033393440990614094,-0.05967289390805985,0.05967289390805985,0.033393440990614094,1.0,1.0,1.0,13.744051096243988,10.27994890375601,1.6865601825057097,-1.777626517404383,1.8460489141944978,-1.618658914194499,4.6449209468522294,1.1030790531477694,0.8112781244591328,2.3237900077244498,4.754887502163469,3.5773502691896257,3.5,3.5,1.7320508075688772,1.5,1.5,1.5,1.5,0.0,0.0,0.0,0.0,0.0,3.2451124978365313,4.0,1.3333333333333333,0.0,27.834077371019372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.771211599071872,5.917906046161393,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.771211599071872,0.0,5.917906046161393,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,20.771211599071872,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,0.0,0.0,20.771211599071872,0.0,0.0,0.0,0.0,0.0,0.0,1.4166666666666667,0.0,0.0,6.25,0.0,0.75,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.62059,20.264999999999997,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[C](C)C +350,1.5601851851851851,1.5601851851851851,1.1446759259259258,1.1446759259259258,0.5364403156308541,152.28099999999998,132.12099999999998,152.15650064,64,0,-0.038584577950667255,-0.05328536043365635,0.05328536043365635,0.038584577950667255,0.45454545454545453,0.8181818181818182,1.2727272727272727,14.308481903876162,9.791986708888684,2.251545125073198,-2.2646374991948037,2.3840445073508407,-2.1431910038951094,4.771782067753542,0.2517384126781437,2.57938194604314,1.8171455739989992,105.20671786825555,7.518661569058182,7.51866156905818,7.51866156905818,5.466326495188786,5.4663264951887856,5.4663264951887856,4.44262680211731,4.44262680211731,3.716326495188785,3.716326495188785,3.034365930643796,3.034365930643796,0.0,773.814583812942,7.638888888888889,3.6,1.7728531855955678,70.37700986473718,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,57.787394606334104,11.835812092322787,0.0,0.0,0.0,0.0,0.0,0.0,11.835812092322787,57.787394606334104,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.835812092322787,57.787394606334104,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.835812092322787,32.10410811463005,25.683286491704038,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.2931018518518513,0.0,13.873564814814815,0.0,0.0,1.0,11,0,0,2,0,2,0,0,0,0,0,0,1,2,0,2,2,3.7569000000000026,48.53300000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC(CC1)C2CCCC2 +351,2.515509259259259,2.515509259259259,0.9256727135298561,0.9256727135298561,0.6116349559022972,240.38999999999996,216.19799999999995,240.187800768,96,0,-0.013066155523940323,-0.05846511945279265,0.05846511945279265,0.013066155523940323,0.7222222222222222,1.6111111111111112,2.611111111111111,14.373928666031153,9.660806314000387,2.326251649895327,-2.386962059536793,2.46413363768445,-2.2535317919975175,5.455050696134294,0.2745837109552931,2.463622363686885,1.788219642957714,457.35126913058104,11.949382989376328,11.38046888862398,11.38046888862398,8.932652990377571,8.068097113622516,8.068097113622516,6.6678320174448285,6.6678320174448285,5.761003634955719,5.761003634955719,4.857460295645597,4.857460295645597,-0.78,32049.263329202688,11.080836437173287,4.400679412383386,1.6475716869728627,110.7932150316686,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.974377382775238,85.45619104251885,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,70.12612227542151,0.0,34.386540103711205,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.26246486877803,5.917906046161393,73.11746337343145,12.13273413692322,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.835812092322787,64.20821622926012,22.253805966787983,0.0,12.13273413692322,0.0,0.0,0.0,0.0,0.0,7.040724914965987,1.9468676776266056,4.992009637188208,14.35373110355253,0.0,0.0,0.6666666666666666,18,0,0,3,0,3,1,0,1,0,0,0,0,1,0,1,4,4.7854000000000045,76.10400000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC2C(C1)CCC3=C2C=CC4=C3CCCC4 +352,1.5810185185185186,1.5810185185185186,1.1249537037037034,1.1249537037037034,0.5561461255632418,262.48099999999994,228.20899999999995,262.266051088,110,0,-0.03289961557741964,-0.05328535479359425,0.05328535479359425,0.03289961557741964,0.3684210526315789,0.631578947368421,0.8947368421052632,14.417140872615144,9.618244688953935,2.3638402466598443,-2.435051591933507,2.468717008504817,-2.339055242856628,4.8684975037358456,0.06726847885960491,2.5083432320697017,1.6836878326608633,195.96993759735608,12.916002794556722,12.91600279455672,12.91600279455672,9.449489742783179,9.449489742783177,9.449489742783177,7.771620558255503,7.771620558255503,6.5824829046386295,6.5824829046386295,5.711901453296058,5.711901453296058,0.0,44146.84088442675,13.959183673469388,7.135802469135802,3.5555555555555554,120.29071562638083,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,96.31232434389018,23.671624184645573,0.0,0.0,0.0,0.0,0.0,0.0,23.671624184645573,96.31232434389018,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.671624184645573,96.31232434389018,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.671624184645573,19.26246486877803,77.04985947511214,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5145833333333325,0.0,23.31875,0.0,0.0,1.0,19,0,0,3,0,3,0,0,0,0,0,0,3,3,0,3,3,6.343500000000007,83.21500000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC(CC1)C(C2CCCCC2)C3CCCCC3 +353,3.7575925925925926,3.7575925925925926,1.1550925925925928,1.1550925925925928,0.4398963531042583,96.17299999999999,84.07699999999998,96.093900384,40,0,-0.03986027697412518,-0.09586040620235536,0.09586040620235536,0.03986027697412518,1.4285714285714286,1.8571428571428572,1.8571428571428572,13.875559647784954,10.15037227104613,1.8084737138746712,-1.9169209129371525,2.0173079227103465,-1.7078916317818347,5.21883936257481,1.3432622731072457,1.6457113704075785,3.8165829734656636,96.60593781761291,5.8618073195657985,5.284457050376173,5.284457050376173,3.1807392125526213,2.4695787943777123,2.4695787943777123,1.752017922376943,1.752017922376943,1.1061890371022285,1.1061890371022285,0.24639963991337221,0.24639963991337221,-0.52,27.977093296928835,6.48,2.619308032312148,2.2099270072992705,45.54969764984069,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.801164850570917,20.771211599071872,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.771211599071872,0.0,23.801164850570917,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.771211599071872,23.801164850570917,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.573104530069267,5.573104530069267,0.0,13.847474399381248,19.578692990123002,0.0,0.0,0.0,0.0,0.0,2.4328703703703707,0.0,0.0,2.0578703703703702,9.842592592592592,0.0,0.42857142857142855,7,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2.5287000000000006,34.24499999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC=C(C)C(=C)C +354,2.2405990173847314,2.2405990173847314,0.2313669217687071,0.2313669217687071,0.6423172693376745,210.32,192.17599999999996,210.140850576,82,0,-0.013184701646668028,-0.06222539489363103,0.06222539489363103,0.013184701646668028,0.625,1.125,1.625,14.169624450411455,9.86071734745578,2.1222648223295333,-2.18682463051687,2.252718565946492,-2.098457746545304,5.63116739614679,0.5901645829385213,2.2929708100720165,2.338805237624977,443.6470256300419,11.59601183824781,10.196152422706636,10.196152422706636,7.571498210711325,5.732050807568878,5.732050807568878,5.1933756729740645,5.1933756729740645,2.8580479849261624,2.8580479849261624,1.7932808995200777,1.7932808995200777,-1.5599999999999996,4696.00421902749,10.941355741093721,4.130421039587445,2.328892957765821,97.94826578314745,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,75.36851521522637,22.105344944487765,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.186202068468653,0.0,60.160755107851486,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,5.41499046939678,0.0,26.334663090768867,54.59730361615449,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,5.41499046939678,0.0,0.0,16.690354475090988,0.0,6.06636706846161,69.30214814676475,0.0,0.0,0.0,0.0,0.0,4.179274612622827,0.0,19.34892833522298,0.0,6.721797052154194,0.0,0.25,16,0,0,0,0,0,2,0,2,0,0,0,1,0,0,0,2,4.651100000000004,70.57800000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C)C1=CC=C(C=C1)C2=CC=CC=C2 +355,2.199074074074074,2.199074074074074,1.2361111111111112,1.2361111111111112,0.40017924864175936,86.15899999999999,80.11099999999999,86.019021192,28,0,0.011626677299101666,-0.15369888460779718,0.15369888460779718,0.011626677299101666,1.2,1.8,2.0,32.16649809639829,10.597395904339072,1.8423299246212668,-1.7048772710342999,2.0574309520541654,-1.5355076776494696,7.993323585545225,1.7795832521844819,1.760495029766198,2.3238508690240818,41.60964047443681,3.5355339059327378,2.9771623912162095,3.7936589721439353,2.5,1.727180183450685,2.881880721829936,1.0088619993562966,2.083776956486826,0.5948190167920578,1.4511237170428397,0.34020690871988585,1.0206207261596576,0.08999999999999997,22.886435386960574,3.2864636542239682,1.507317364067608,0.6895731064802127,36.26175321067113,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,0.0,12.152040213667762,0.0,11.505707213493578,0.0,0.0,11.761884949391115,0.0,0.0,0.0,0.0,11.505707213493578,12.152040213667762,0.0,0.0,0.0,0.0,0.0,11.761884949391115,11.505707213493578,0.0,0.0,0.0,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.505707213493578,0.0,11.761884949391115,12.152040213667762,0.0,0.0,1.9629629629629628,0.0,0.0,0.0,2.4722222222222223,0.0,4.398148148148148,0.0,0.0,0.5,5,0,0,0,1,1,0,0,0,1,0,1,0,0,0,0,1,1.2894,26.464999999999993,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1C=CCS1 +356,12.135462962962963,12.135462962962963,0.178425925925926,-0.5856916099773242,0.5472896335706596,238.19799999999995,232.14999999999995,238.026608672,86,0,0.19809585796732954,-0.2891035309796992,0.2891035309796992,0.19809585796732954,0.5555555555555556,0.9444444444444444,1.3333333333333333,16.145604225294747,10.04496105224952,2.1083021967867053,-1.9531871494650708,2.030504735119342,-2.272042814388683,5.8163314465452345,1.3100054824451843,2.384542371146624,3.021579292480128,955.3184913587962,12.861442840636293,9.097094776993208,9.097094776993208,8.609060905280623,5.304530452640312,5.304530452640312,4.015666946002167,4.015666946002167,2.9993223934628213,2.9993223934628213,2.1637523924650863,2.1637523924650863,-2.62,16300.73164915832,10.528695443753053,3.434031110454224,1.1976128029572306,99.1056721054226,0.0,0.0,21.715161567602163,0.0,0.0,0.0,19.178148736287287,0.0,0.0,0.0,24.26546827384644,12.13273413692322,10.772448428929591,10.437299951209736,0.0,10.772448428929591,0.0,0.0,0.0,0.0,0.0,87.72881266586887,0.0,0.0,21.715161567602163,0.0,0.0,0.0,0.0,0.0,10.437299951209736,0.0,55.57635114705695,0.0,10.772448428929591,0.0,68.28,21.715161567602163,19.178148736287287,0.0,21.209748380139327,0.0,12.13273413692322,12.13273413692322,12.13273413692322,0.0,0.0,0.0,0.0,0.0,47.61070956160242,-0.24277777777777687,-2.277123960695388,0.0,8.242525510204082,0.0,0.0,0.0,0.0,18,0,4,2,0,2,1,0,1,4,0,4,0,0,0,0,3,-0.11902000000000046,66.7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=O)C=CC3=O +357,5.0575,5.0575,0.15277777777777768,0.15277777777777768,0.5138619507669593,122.16699999999997,112.08699999999997,122.07316494,48,0,0.09392987696530185,-0.3732682252383395,0.3732682252383395,0.09392987696530185,1.0,1.5555555555555556,2.0,16.473450179254623,10.303516757577881,1.934618404602247,-2.004419186472746,1.9844303376285637,-1.9978445930621036,5.197356291407794,0.17758258955703146,2.133849087255043,2.5813040607113793,137.95057052383706,6.52709773749546,5.449700174791245,5.449700174791245,4.431851652578137,2.977283884192713,2.977283884192713,1.855018415480552,1.855018415480552,1.2070781450173642,1.2070781450173642,0.6969068919586894,0.6969068919586894,-0.8200000000000001,160.03868154412822,6.302249388753057,3.2539886368490754,1.8590386018272278,55.33275080803068,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.45612064100329,0.0,7.109797541277533,6.103966387748303,4.736862953800049,0.0,0.0,0.0,0.0,6.103966387748303,7.109797541277533,36.45612064100329,0.0,0.0,0.0,0.0,0.0,0.0,13.213763929025836,4.736862953800049,0.0,0.0,36.45612064100329,0.0,0.0,0.0,9.23,0.0,0.0,0.0,6.103966387748303,0.0,0.0,0.0,7.109797541277533,36.45612064100329,0.0,4.736862953800049,5.0575,0.0,0.0,0.0,0.0,0.0,0.0,12.07675925925926,0.0,1.699074074074074,0.25,9,0,1,1,0,1,0,0,0,1,0,1,1,0,0,0,1,1.6836,38.217000000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1C=CC=CC=C1 +358,2.209490740740741,2.209490740740741,1.4131944444444446,1.4131944444444446,0.5460333863602779,154.259,148.21099999999998,153.991092192,46,0,0.08670502135470985,-0.1328147125805176,0.1328147125805176,0.08670502135470985,1.3333333333333333,2.2222222222222223,3.0,32.16750098252526,10.275641164477756,1.9733683079148827,-1.7540085233614875,2.290804830179442,-1.5518983118165421,7.364020916633332,1.6085208661514532,2.3525579095799496,2.9904370671120004,316.112183017682,6.267584713501616,5.048547388496604,6.6815405503520555,4.377010097711745,2.7903364137778537,4.5496420362876435,2.0404481358001925,4.094635401093178,1.3972807527059987,3.586179825415404,0.8844710059464104,2.868192206938367,-0.3400000000000001,228.1981172292551,5.445292062634757,1.820856954826373,0.7047553042025805,61.75873630645177,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.673571755869474,0.0,29.31368130078106,5.386224214464796,4.0136156184734055,0.0,32.07341158880767,0.0,0.0,0.0,6.923737199690624,0.0,22.389944101090435,0.0,0.0,0.0,0.0,0.0,22.673571755869474,0.0,0.0,6.923737199690624,5.563451491696996,16.82649260939344,0.0,9.399839832938202,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.963291324635197,0.0,22.673571755869474,23.750229809084065,0.0,1.451388888888889,3.6657870370370365,0.0,5.791666666666668,1.4131944444444446,0.0,2.1863425925925926,0.0,2.158287037037037,0.0,0.14285714285714285,9,0,0,0,0,0,0,2,2,2,0,2,0,0,0,0,2,3.2712200000000013,44.439000000000014,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,CC1=CSC2=C1C=CS2 +359,11.293347820609725,11.293347820609725,0.0023379629629634024,0.0023379629629634024,0.606470123891996,244.39999999999992,220.20799999999994,244.149701008,94,0,0.3052775193853095,-0.46567446490864856,0.46567446490864856,0.3052775193853095,0.8125,1.4375,2.25,32.166490819031665,10.102002679200368,2.025737307921408,-2.0361721250207583,2.1261951641009293,-2.053035867431904,7.987684692326935,-0.14340102497269677,2.291064231435,2.1283550529613886,164.7714074596603,11.476845205801295,10.21002624563016,11.026522826557887,7.893846850117352,6.6278270848415755,7.782527623220826,4.411269740899469,5.636014612291056,2.865638387346411,4.020338925725662,1.8469898017925248,2.8676105279521815,-0.18000000000000005,4527.14292131556,13.883211125158029,10.004889739721554,8.028457458916613,103.51090260197554,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,11.761884949391115,0.0,25.683286491704038,37.18899370519762,6.4208216229260096,6.606881964512918,9.53140013787187,17.731190237342965,0.0,0.0,0.0,57.787394606334104,18.112589178006495,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,24.081894465958342,9.53140013787187,0.0,57.787394606334104,0.0,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,5.969305287951849,13.027703587438928,12.841643245852019,50.030636951049644,0.0,11.761884949391115,0.0,4.736862953800049,5.169873393801965,2.045261952003023,11.293347820609725,0.0,0.0,2.5274750409423037,0.0,10.339643644494835,0.6243981481481482,0.0,0.9230769230769231,16,0,2,0,1,1,0,0,0,3,0,3,0,0,1,1,1,3.7873000000000028,69.83700000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1CCCCSCCCCOC(=O)CCC1 +360,3.479166666666667,3.479166666666667,1.375,-1.375,0.5884695495081573,262.488,256.44,261.804802192,32,0,,,,,1.2,1.2,1.2,,,,,,,,,0.7219280948873623,3.0237157840738176,23.11941547876375,4.5,3.2559289460184546,8.525998235601179,2.0,1.3779644730092273,15.401193193955766,1.327357517447026,33.0293088547858,0.0,0.0,0.0,0.0,1.5028571428571427,3.6096404744368114,6.502857142857142,1.9820345526597551,29.89494030149758,48.9233269085722,0.0,0.0,0.0,0.0,0.0,49.1033977307374,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.59093694407887,0.0,0.0,0.0,11.51246078665853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.00858419359042,9.582352750488447,0.0,0.0,0.0,0.0,11.51246078665853,0.0,0.0,0.0,9.582352750488447,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.52104498024895,0.0,0.0,6.958333333333334,0.0,0.0,0.0,4.416666666666667,0.0,0.0,0.0,-1.375,1.0,5,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,2.4780000000000006,35.336000000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[Ge](C)(Br)Br +361,11.01454081632653,11.01454081632653,0.09379629629629616,-0.09379629629629616,0.6617582522855718,161.204,150.11599999999999,161.084063972,62,0,0.24752700893487753,-0.3225241791195123,0.3225241791195123,0.24752700893487753,1.3333333333333333,2.0,2.5833333333333335,16.148499078977476,10.294956178544023,1.9315293565714242,-1.9893223866697956,2.036736485451324,-2.0649628836829796,5.986100511632821,-0.1114545313483363,2.061213671178517,2.5864477468510745,277.14987048988627,8.811554787871634,6.9497001747912455,6.9497001747912455,5.825698502695489,3.8141664848726635,3.8141664848726635,2.35527617389557,2.35527617389557,1.3593678373467097,1.3593678373467097,0.8567864660621969,0.8567864660621969,-1.5699999999999998,585.3846826146989,8.525877277085332,4.337351158442225,2.580198846893159,71.91295282855094,5.316788604006331,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,24.27512131221871,25.132491443447723,5.687386274683562,0.0,4.794537184071822,11.594566004035068,0.0,0.0,0.0,6.923737199690624,5.316788604006331,42.483875555975814,0.0,0.0,5.316788604006331,5.687386274683562,0.0,0.0,5.907179729351506,4.794537184071822,0.0,6.923737199690624,42.483875555975814,0.0,0.0,0.0,29.1,0.0,4.794537184071822,0.0,5.907179729351506,0.0,5.687386274683562,6.076020106833881,6.076020106833881,37.255572541998674,5.316788604006331,0.0,0.0,0.0,11.01454081632653,2.717083333333333,0.8200000000000003,-0.09379629629629616,9.365736961451248,3.199675925925926,1.8100925925925926,0.0,0.1,12,1,2,0,0,0,1,0,1,1,1,2,2,0,0,0,1,2.2012,49.88570000000003,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC=CC(=O)NC1=CC=CC=C1 +362,12.225462962962965,12.225462962962965,1.1491666666666667,-1.8783333333333332,0.4464446298395162,185.50699999999998,185.50699999999998,184.96553956,60,0,0.2542596227373868,-0.20172986380811347,0.2542596227373868,0.20172986380811347,0.9090909090909091,1.4545454545454546,2.0,35.49569163511649,10.42216780888162,2.178661368059547,-1.9609940470030323,2.1988033935700626,-1.989823856165883,6.30257951811035,0.40154906707874294,1.9718983443825908,3.4555464838177836,274.7741587520255,8.593858127134677,4.8370359605460935,5.592964906564547,5.036581260209188,2.392124778023026,2.770089251032253,1.6353699935891264,2.0133344665983537,0.9439681463097456,1.265831832892047,0.4618118477517482,0.5870294053286134,-0.8400000000000003,256.3467847697368,8.258425196850395,2.653856210970405,1.2791766074938655,63.616458939030096,0.0,5.022633313741326,5.817220841045895,11.764918185243257,5.947697344197361,0.0,0.0,4.39041504767482,18.155223663971668,0.0,11.600939890232516,0.0,0.0,0.0,17.56166019069928,11.600939890232516,0.0,4.9839785209472085,0.0,0.0,0.0,28.55246968422784,0.0,0.0,0.0,17.56166019069928,0.0,11.600939890232516,4.9839785209472085,0.0,23.529836370486514,0.0,0.0,5.022633313741326,0.0,0.0,12.89,28.55246968422784,17.56166019069928,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,11.600939890232516,48.45969135802469,4.83574074074074,2.3532407407407407,-1.1491666666666667,0.0,-7.055061728395061,0.0,0.0,0.0,0.0,0.0,11,0,1,0,0,0,0,1,1,1,0,6,0,0,0,0,1,2.2914,29.079,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1(=C(C(=NC(=C1Cl)F)F)F)F +363,12.257962962962964,12.257962962962964,0.0937962962962966,-1.578179012345679,0.3304354543201548,184.51899999999998,183.51099999999997,183.970290592,60,0,0.1800896802913301,-0.20359058394290078,0.20359058394290078,0.1800896802913301,0.9090909090909091,1.2727272727272727,1.6363636363636365,35.495691619962805,10.295022034344687,2.1591848411777845,-1.9730535661847743,2.226544623775741,-1.9316227454743682,6.304167208356599,0.4542918136726325,1.9718983443825908,3.455546483817783,270.8740242221354,8.593858127134677,4.967172634235761,5.723101580254216,5.0365812602091875,2.522261451712694,2.900225924721921,1.7821595381466657,2.1601240111558933,1.0582235224448686,1.3900629018066253,0.544017576093546,0.7245550926401136,-0.7700000000000002,256.3467847697368,8.327751710654937,2.6952655776237338,1.304727232459033,64.39681095808359,0.0,5.022633313741326,23.26888336418358,0.0,0.0,0.0,0.0,17.56166019069928,0.0,0.0,11.600939890232516,0.0,6.06636706846161,0.0,17.56166019069928,11.600939890232516,0.0,0.0,0.0,0.0,0.0,34.35788374638652,0.0,0.0,0.0,17.56166019069928,0.0,11.600939890232516,0.0,0.0,23.26888336418358,0.0,6.06636706846161,5.022633313741326,0.0,0.0,0.0,28.291516677924907,17.56166019069928,0.0,6.06636706846161,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,48.82444444444445,4.858209876543209,0.0,-1.1643518518518519,0.0,-6.167654320987653,0.0937962962962966,0.0,0.0,0.0,0.0,11,0,0,0,0,0,1,0,1,0,0,5,0,0,0,0,1,2.8964,31.284000000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=C(C(=C(C(=C1F)F)Cl)F)F +364,2.2824074074074074,2.2824074074074074,1.2444501133786852,1.2444501133786852,0.43462111601649217,254.332,240.21999999999994,254.109550448,94,0,-0.00929994396832788,-0.06222609362921167,0.06222609362921167,0.00929994396832788,0.45,0.9,1.45,14.244319416625794,10.01180316529528,2.213638867630365,-2.02482294579283,2.440139341353954,-1.809664960300417,6.059328237183871,1.6384208067823722,2.8357254919077772,1.985800651815812,747.5320010419413,13.363596551749426,11.082903768654765,11.082903768654765,9.932652990377575,6.892734410091837,6.892734410091837,5.059863868380599,5.059863868380599,3.8352202968782616,3.8352202968782616,2.922215913364396,2.922215913364396,-2.5999999999999988,100634.2262568232,11.245444059976933,4.499773242630386,1.6953768396016062,118.58004157470478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,78.86277189000094,39.46638209538813,0.0,0.0,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,95.55312636509194,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.690354475090988,78.86277189000094,0.0,22.77602762029714,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.39036198855425,0.0,0.0,84.93879199683484,0.0,0.0,0.0,0.0,0.0,7.904698601662889,0.0,27.812893990929705,2.2824074074074074,0.0,0.0,0.0,20,0,0,1,0,1,3,0,3,0,0,0,1,0,0,0,4,5.255900000000004,85.29300000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C=C2C3=CC=CC=C3C4=CC=CC=C42 +365,4.483425925925926,4.483425925925926,0.8716232048374907,0.8716232048374907,0.5964591305372113,195.225,186.15299999999996,195.079647288,72,0,0.15369339043084543,-0.22703409753748333,0.22703409753748333,0.15369339043084543,0.9333333333333333,1.8,2.6,15.236875237192516,10.16347348122393,2.0216598187528074,-1.9173545432859047,2.1684110974617075,-1.8505742779426613,5.612992982331165,0.9359909967874203,2.7357645047389916,2.206101422811211,550.8842606293261,10.08757566981053,8.037793209206509,8.037793209206509,7.432652990377572,4.791918711123512,4.791918711123512,3.3185950557721062,3.3185950557721062,2.306283735748989,2.306283735748989,1.579003440537544,1.579003440537544,-2.16,6861.297377885391,8.173359972682558,3.2034270430775007,1.3783242183667699,87.01440725107112,0.0,0.0,5.647177220767728,0.0,0.0,0.0,0.0,9.499376414562832,5.098681808301038,0.0,30.33183534230805,12.13273413692322,11.760295063310071,11.890771566461538,0.0,5.647177220767728,0.0,14.59805822286387,0.0,0.0,0.0,54.85825662245742,0.0,11.257379486545457,0.0,0.0,0.0,0.0,14.59805822286387,0.0,0.0,0.0,54.85825662245742,0.0,16.904556707313183,0.0,30.19,0.0,0.0,0.0,0.0,0.0,16.904556707313183,0.0,10.712241465228699,48.661413050844345,10.082660329248245,0.0,1.7800925925925926,0.0,4.483425925925926,4.181533919123205,2.9385676492819353,0.0,13.92776880196523,3.6886111111111113,0.0,0.0,0.0,15,0,3,0,0,0,1,2,3,3,0,3,1,0,0,0,3,2.3963,58.42300000000002,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C2=CN3C(=N2)C=CC=N3 +366,4.225408163265306,4.225408163265306,0.8702052626606198,0.8702052626606198,0.6457369283733791,161.208,150.11999999999998,161.095297352,62,0,0.1954214996081318,-0.3542550897429352,0.3542550897429352,0.1954214996081318,1.25,2.0833333333333335,2.75,15.211210999696958,10.307929969565889,2.0246684392142367,-2.043325353020483,2.0430032579282833,-2.2550077640261326,5.939752669652539,0.9588481690673536,2.5883783341970075,2.036479851021026,279.08493892361554,8.22576835024473,6.748178503821183,6.748178503821183,5.949489742783179,4.05407155688305,4.05407155688305,2.6481295775894536,2.6481295775894536,1.7106943049944672,1.7106943049944672,1.1398375331727333,1.1398375331727333,-1.5099999999999998,1201.0075470674115,7.155959198637176,3.2579530539373915,1.5570110928371712,71.51544516223376,10.633577208012662,0.0,5.959554568743835,0.0,0.0,0.0,4.992404732635669,0.0,0.0,0.0,18.19910120538483,12.13273413692322,12.232142680596137,6.544756405912575,0.0,11.646940843427398,0.0,5.316788604006331,4.992404732635669,0.0,18.406301415831482,30.33183534230805,0.0,0.0,10.633577208012662,5.687386274683562,0.0,0.0,19.049067380568985,0.0,0.0,0.0,35.32424007494372,0.0,0.0,0.0,36.42,0.0,0.0,0.0,0.0,0.0,24.736453655252546,0.0,0.0,30.33183534230805,15.62598194064833,0.0,0.0,0.0,4.225408163265306,6.323676303854875,1.0746759259259262,0.8761111111111113,10.02360685941043,0.0,1.8098549697656843,0.0,0.2222222222222222,12,2,3,0,1,1,1,0,1,3,2,3,1,0,0,0,2,1.0576999999999996,50.36940000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CN=C(N1)NC2=CC=CC=C2 +367,5.054783950617284,5.054783950617284,1.7847222222222223,-2.087962962962963,0.3223015000479447,118.21099999999996,112.16299999999997,118.023876722,38,0,0.2864648290360077,-0.12482142687413611,0.2864648290360077,0.12482142687413611,1.0,1.25,1.25,28.331383466361608,11.327582846765225,2.161172900610853,-1.985694892574748,1.9250853708668176,-2.229024740428577,6.990297244921947,2.1192910782473846,1.8672649607197351,4.424926527303393,157.8582905499237,6.621320343559643,4.732050807568878,5.7320508075688785,3.6819805153394642,2.116025403784439,4.616025403784439,1.5580127018922194,4.674038105676659,0.866025403784439,2.598076211353317,0.12500000000000003,0.3750000000000001,-1.1031168831168832,52.28341890015258,6.896883116883117,2.267517125086456,1.1924579615941533,51.30756713516412,0.0,0.0,0.0,0.0,8.073872300533118,0.0,0.0,0.0,0.0,35.901175105399105,0.0,6.5470113536810866,0.0,0.0,0.0,8.073872300533118,0.0,0.0,0.0,6.5470113536810866,0.0,0.0,0.0,35.901175105399105,0.0,0.0,0.0,0.0,8.073872300533118,0.0,35.901175105399105,0.0,0.0,6.5470113536810866,0.0,0.0,0.0,8.073872300533118,0.0,0.0,0.0,0.0,0.0,0.0,6.5470113536810866,0.0,16.631125418538325,19.270049686860776,0.0,0.0,0.0,0.0,7.333333333333334,0.0,0.0,15.164351851851851,1.7847222222222223,-2.087962962962963,0.14285714285714285,8,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0.5822,38.117000000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,C[Si](C#C)(C#C)C#C +368,5.282222222222222,5.282222222222222,0.4042129629629627,0.4042129629629627,0.5115803158351898,116.20399999999998,100.07599999999998,116.120115132,50,0,0.05183621354826955,-0.37879804811932594,0.37879804811932594,0.05183621354826955,1.375,2.0,2.375,16.484011167887484,10.346846828102604,1.88593527192578,-2.039534734978228,1.9145777465585379,-2.0233585924780066,4.361927895575768,0.07668198284375044,1.6646727945202302,2.7158427612932585,41.65148445440323,6.405777393935816,6.106918903213131,6.106918903213131,3.770055610029662,3.3861847145561277,3.3861847145561277,2.2730989924725296,2.2730989924725296,0.9490754214217715,0.9490754214217715,0.4633731610262556,0.4633731610262556,-0.04,48.27551104108667,7.96,5.10367816091954,5.959999999999999,52.04244894371607,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.344558822616634,20.268296022307258,6.606881964512918,6.103966387748303,4.736862953800049,0.0,0.0,0.0,0.0,39.71682123267219,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.71084835226122,4.736862953800049,0.0,33.61285484492389,0.0,0.0,0.0,0.0,9.23,0.0,0.0,0.0,0.0,6.103966387748303,6.606881964512918,12.841643245852019,0.0,0.0,20.771211599071872,4.736862953800049,5.282222222222222,0.0,0.0,0.0,0.0,0.0,0.0,2.8257407407407404,7.225370370370371,0.0,1.0,8,0,1,0,0,0,0,0,0,1,0,1,4,0,0,0,0,2.2115,35.995999999999995,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CCCCOC(C)C +369,11.81423611111111,11.81423611111111,0.4756944444444444,-0.6481481481481484,0.5354926631146146,155.01,146.946,153.979340576,38,0,0.10948436892333796,-0.24658615895246852,0.24658615895246852,0.10948436892333796,1.8333333333333333,2.3333333333333335,2.3333333333333335,79.91872957080625,10.348287389332407,1.9495409273532596,-1.9244702915598093,1.982344309518839,-1.9561053039552447,9.089106745061224,0.36030742563824314,1.6500224216483543,2.754184786037662,26.72905595320056,4.99156383156272,3.7474927775811753,5.333489316695879,2.808060412490447,2.0090824942626906,3.130551402009093,1.1598334749449515,1.8073138507201327,0.6104086140268814,1.3129709574364086,0.10910894511799618,0.5669467095138407,0.41,19.800269059780252,6.41,3.5948428835489836,2.636757369614513,45.86716037958697,0.0,6.1716753955102925,0.0,0.0,0.0,0.0,0.0,4.39041504767482,0.0,0.0,22.85368109763997,6.4208216229260096,5.330089647061427,0.0,4.39041504767482,15.929943897949348,0.0,0.0,0.0,19.516234218126925,5.330089647061427,0.0,0.0,0.0,0.0,4.39041504767482,0.0,15.929943897949348,11.50176504257172,0.0,0.0,13.344558822616634,0.0,0.0,0.0,0.0,0.0,6.1716753955102925,4.39041504767482,0.0,0.0,11.750911269987437,0.0,0.0,0.0,6.923737199690624,15.929943897949348,0.0,11.81423611111111,2.9999074074074077,0.0,0.4756944444444444,0.0,0.0,0.0,-0.03182870370370394,1.8253240740740742,0.0,1.0,6,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,2.1294000000000004,28.98099999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(CBr)F +370,4.3519907407407405,4.3519907407407405,1.0534070294784579,1.0534070294784579,0.6199049022830793,157.21599999999998,146.12799999999996,157.089149352,60,0,0.07016566197946131,-0.25597843184678226,0.25597843184678226,0.07016566197946131,1.25,2.0833333333333335,2.9166666666666665,14.645189195493758,10.129112780978005,1.9314061877175035,-1.9811782529769397,2.1187443712458363,-1.8300899310790826,5.781391725127502,1.1199899132307265,2.169703195779378,2.6739964627615644,392.88117497912054,8.38890505706126,7.1184219918242615,7.1184219918242615,5.898178147766922,4.235841532251026,4.235841532251026,2.889820529868912,2.889820529868912,2.0553581728491244,2.0553581728491244,1.309959787195558,1.309959787195558,-1.37,887.4086070737657,7.288302829652313,2.9358233649301315,1.1804875622919244,72.06259986097189,0.0,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,25.122838405075452,24.117007251546223,11.583067786077873,5.516700717616262,0.0,10.902924932081056,0.0,4.9839785209472085,0.0,13.344558822616634,0.0,42.09213040561812,0.0,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,6.4208216229260096,0.0,12.487188691387619,36.52867891392113,0.0,10.902924932081056,0.0,12.89,0.0,0.0,0.0,0.0,0.0,11.937522340542271,10.949675706161791,0.0,24.395944776997908,24.04044985756105,0.0,0.0,0.0,4.3519907407407405,1.2331944444444445,2.3781481481481483,0.0,10.391870748299318,3.0001662887377174,2.1446296296296294,0.0,0.18181818181818182,12,0,1,0,0,0,1,1,2,1,0,1,1,0,0,0,2,2.797200000000001,51.12100000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CCC1=CC2=CC=CC=C2N=C1 +371,3.973115709246662,3.973115709246662,0.8043158436213993,0.8043158436213993,0.3646598752034857,224.267,212.17099999999996,224.106196384,84,0,0.15779366913285622,-0.27695246335149415,0.27695246335149415,0.15779366913285622,0.8235294117647058,1.4705882352941178,2.176470588235294,15.310981592995494,10.319983504113562,1.8386082098480239,-1.9544880545433956,2.089287433729235,-1.8590541662686366,5.573728792274182,1.2589454915976819,2.407267169027017,1.8456299191410297,491.3426163610582,11.76130225617747,9.192493747585761,9.192493747585761,8.449489742783179,5.234978580040199,5.234978580040199,3.273417514145647,3.273417514145647,2.006211721466252,2.006211721466252,1.2290587800650303,1.2290587800650303,-2.4899999999999993,12017.077707782868,11.009168399081975,6.171022514440923,3.8683447829288538,99.71553797414985,0.0,0.0,6.338535362521884,0.0,0.0,0.0,5.425791397110385,0.0,5.101407525739723,10.228500251258795,36.39820241076966,24.26546827384644,0.0,11.374772549367124,0.0,17.713307911889007,0.0,0.0,15.329907776998517,0.0,5.425791397110385,60.6636706846161,0.0,0.0,5.425791397110385,11.374772549367124,0.0,0.0,6.338535362521884,0.0,0.0,0.0,75.99357846161462,0.0,0.0,0.0,49.11,0.0,0.0,0.0,0.0,0.0,11.374772549367124,6.338535362521884,0.0,60.6636706846161,20.7556991741089,0.0,0.0,0.0,0.0,11.721877991937516,4.566346949273537,0.0,19.17010839212228,1.375,0.0,0.0,0.0,17,1,4,0,0,0,2,0,2,3,1,4,4,0,0,0,2,3.825700000000002,69.51470000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)NN=CN=NC2=CC=CC=C2 +372,3.8819444444444446,3.8819444444444446,0.6388888888888891,-0.6388888888888891,0.3018294855116304,87.89899999999999,77.81899999999999,88.06131735,30,0,,,,,1.2,1.2,1.2,,,,,,,,,0.7219280948873623,3.4720664956001186,53.0286523635302,4.5,4.154320376686505,5.048747567686421,2.0,1.6578685525167116,4.973605657550135,2.2903240845503876,6.870972253651163,0.0,0.0,0.0,0.0,0.49493506493506484,3.6096404744368114,5.494935064935065,1.3015235101802765,114.2208712764611,34.89437727317362,0.0,0.0,0.0,0.0,0.0,33.93254688120877,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.938070068511166,0.0,0.0,0.0,0.0,19.994476812697606,0.0,0.0,0.0,0.0,0.0,0.0,6.75332682015649,27.179220061052284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.75332682015649,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.179220061052284,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.923611111111111,3.8819444444444446,1.0,5,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0.7091999999999999,31.840999999999987,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,B=P(C)(C)C +373,11.403347820609724,11.403347820609724,0.006453189300411832,0.006453189300411832,0.6043218085434616,272.454,244.22999999999993,272.181001136,106,0,0.30527751938530945,-0.46567446490864856,0.46567446490864856,0.30527751938530945,0.7222222222222222,1.2777777777777777,2.0,32.16649095298916,10.07551532550378,2.024745253018444,-2.042329856681304,2.133036038759997,-2.053973790220111,7.98768587581865,-0.1434018249993283,2.373658209320554,2.113694135690367,186.67028231187493,12.891058768174391,11.624239808003257,12.440736388930983,8.893846850117352,7.6278270848415755,8.782527623220826,5.118376522086016,6.343121393477604,3.365638387346411,4.520338925725662,2.2005431923857985,3.2211639185454555,-0.18000000000000005,12271.812942187264,15.876116722783387,11.885014382013843,9.8098789471485,116.24078683076877,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,11.761884949391115,0.0,38.524929737556064,37.18899370519762,6.4208216229260096,6.606881964512918,9.53140013787187,17.731190237342965,0.0,0.0,0.0,70.62903785218613,18.112589178006495,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,24.081894465958342,9.53140013787187,0.0,70.62903785218613,0.0,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,5.969305287951849,13.027703587438928,12.841643245852019,62.87228019690167,0.0,0.0,11.761884949391115,4.736862953800049,5.219256109851348,2.0534924046779204,11.403347820609724,0.0,0.0,2.531590267279752,0.0,13.167915249433106,0.6243981481481482,0.0,0.9333333333333333,18,0,2,0,1,1,0,0,0,3,0,3,0,0,1,1,1,4.567500000000004,79.07100000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1CCCCCSCCCCOC(=O)CCCC1 +374,5.246666666666666,5.246666666666666,0.5717592592592595,0.5717592592592595,0.4949528351550349,97.12100000000002,90.065,97.06399722399999,38,0,0.14487165444771272,-0.3822260941230793,0.3822260941230793,0.14487165444771272,1.8571428571428572,2.5714285714285716,2.7142857142857144,15.266061595129285,10.671470141616632,1.819423411228253,-1.7947717061610404,1.899730860302626,-1.892726399084031,5.228476348256376,0.7719406565789226,1.8668193111659015,3.042002767407289,139.22344597582858,5.276020881938894,4.126477998568793,4.126477998568793,3.287693700234704,2.0397028855200574,2.0397028855200574,1.4142723651655669,1.4142723651655669,0.7342391892884641,0.7342391892884641,0.43303880137911166,0.43303880137911166,-0.99,46.670482779147534,4.17638935108153,1.2556292929718003,0.7074661822534565,41.74346938786716,5.733667477162185,5.817862777835028,0.0,0.0,0.0,0.0,4.681802935145185,0.0,5.098681808301038,0.0,0.0,6.06636706846161,13.244515554290267,0.0,0.0,5.817862777835028,0.0,9.780484743446223,7.04767198267719,0.0,5.733667477162185,12.263210640074686,0.0,0.0,5.733667477162185,5.817862777835028,0.0,0.0,9.780484743446223,7.04767198267719,0.0,0.0,12.263210640074686,0.0,0.0,0.0,43.84,0.0,0.0,0.0,0.0,5.817862777835028,0.0,0.0,16.94501357521987,7.04767198267719,5.098681808301038,5.733667477162185,1.662037037037037,0.0,0.0,3.8055555555555554,5.246666666666666,0.5717592592592595,1.75,1.800925925925926,0.0,1.8297222222222222,0.25,7,2,3,0,0,0,0,1,1,3,1,3,0,0,0,0,1,0.0023000000000000798,27.620399999999993,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C=CC(=N1)N +375,4.264660493827161,4.264660493827161,0.140625,0.140625,0.51525668044939,147.268,138.196,147.017641288,46,0,0.12167414694953195,-0.2649763232254161,0.2649763232254161,0.12167414694953195,1.75,2.375,2.5,32.19788009692028,10.131282259202582,2.224327717084702,-2.0859612828751826,2.274272445842846,-2.1445823393042973,8.322165861647745,0.6059455253750058,1.8246987351738497,2.668525941129588,128.39035952556318,6.198670612749268,5.009782262650327,6.720706034577969,3.6009536313038994,2.517173063669955,3.9499852188234024,2.4954869789997827,4.185708177364685,0.9528003712668391,2.640371969912882,0.5646291665846324,1.8875366670642675,0.36999999999999994,58.39035952556319,6.4894743130227,1.9543707459764244,1.4209116477885837,59.36668750651383,0.0,4.375748970412262,0.0,0.0,0.0,0.0,4.992404732635669,0.0,0.0,12.628789148012991,11.761884949391115,13.847474399381248,5.752853606746789,5.538925252383345,0.0,28.76642306781637,0.0,0.0,4.992404732635669,19.38639965176459,5.752853606746789,0.0,0.0,0.0,0.0,0.0,0.0,24.39067409740411,15.667527829542395,0.0,0.0,13.847474399381248,4.992404732635669,0.0,0.0,0.0,12.36,0.0,0.0,0.0,5.538925252383345,0.0,10.12860257715905,0.0,11.761884949391115,0.0,31.46866828002991,0.0,0.925925925925926,5.837168209876543,4.264660493827161,0.0,0.140625,1.0752314814814814,0.0,0.0,4.228611111111111,0.0,0.8,8,0,1,0,1,1,0,0,0,2,1,3,0,0,0,0,1,1.7976,42.95800000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC1(CSC(=N1)S)C +376,2.340925925925926,2.340925925925926,1.1359259259259258,1.1359259259259258,0.5347560287479479,196.29799999999997,176.13799999999998,196.16879663999998,80,0,0.14526863228785827,-0.3565722739494998,0.3565722739494998,0.14526863228785827,0.5714285714285714,0.7857142857142857,1.0,15.451429206901672,10.492345734797668,2.291946843834768,-2.268163627381321,2.2465120605981075,-2.2801259965252316,5.150181428211635,0.32876074670915606,2.6025889871401584,2.3586983987403807,210.84761307676015,10.292528739883947,9.617281506746023,9.617281506746023,6.609060905280623,5.1981926370671,5.1981926370671,4.333434573600818,4.333434573600818,3.187924860491288,3.187924860491288,2.289292222699217,2.289292222699217,-1.06,2045.6349438921645,9.493303870451143,3.2590094224732677,1.2906040904399585,86.36179939896977,19.599638923401912,11.641948192084799,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.36971355435905,0.0,0.0,0.0,0.0,19.599638923401912,0.0,0.0,54.36971355435905,11.641948192084799,0.0,0.0,0.0,0.0,0.0,0.0,73.96935247776096,0.0,0.0,0.0,11.641948192084799,0.0,0.0,0.0,12.96,0.0,0.0,0.0,0.0,0.0,26.1790256236503,11.641948192084799,0.0,0.0,47.79032685411067,0.0,0.0,0.0,9.363703703703703,0.0,0.0,2.7361111111111116,0.0,0.0,4.543703703703704,8.689814814814815,0.8,14,0,4,0,2,2,0,0,0,4,0,4,0,0,2,2,2,-0.13259999999999916,57.54600000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCN(C1=C2N(CCN2C)C)C +377,4.157932098765432,4.157932098765432,1.19587962962963,-1.19587962962963,0.6042221836464052,176.335,160.20699999999997,176.102127042,64,0,0.07755123364731178,-0.09922440254043649,0.09922440254043649,0.07755123364731178,1.0833333333333333,1.5833333333333333,2.0,28.331500935271517,10.204989140763523,2.176215379586461,-2.1898888424398595,2.2245541983883803,-2.212484033787674,6.929942580716465,1.6220895750026536,2.031264688559135,2.944341945159362,266.80562862942264,9.190234444311992,8.093858127134679,9.093858127134679,5.515855318045498,4.264236993116234,7.764236993116232,4.094578794377713,9.198132184970987,2.0275808667678885,4.126916173142523,1.0723500179759848,2.1050420884270906,-0.8231168831168831,430.6281139745366,9.266353498700875,3.275031578924716,2.0796107756561066,75.94749790467287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.748183771009536,5.563451491696996,0.0,8.073872300533118,0.0,13.270250984592847,0.0,0.0,0.0,19.64103406104326,0.0,42.47422251760354,0.0,0.0,0.0,0.0,0.0,0.0,8.073872300533118,0.0,0.0,5.563451491696996,36.91077102590655,19.64103406104326,5.196378684059729,0.0,0.0,8.073872300533118,0.0,0.0,0.0,0.0,0.0,10.759830175756726,0.0,6.06636706846161,50.485438018488196,0.0,0.0,0.0,0.0,1.336203703703704,1.3024691358024694,0.0,10.461774691358023,0.0,11.123209876543209,-1.19587962962963,0.2727272727272727,12,0,0,0,0,0,1,0,1,0,0,1,2,0,0,0,1,3.577200000000002,58.82200000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[Si](C)(C)C(=C)C1=CC=CC=C1 +378,11.491200782042231,11.491200782042231,0.0065892437221803934,0.0065892437221803934,0.43264696003671843,284.488,248.19999999999996,284.282763772,120,0,0.31428935743208836,-0.33816633924746137,0.33816633924746137,0.31428935743208836,0.6,0.95,1.35,16.161253031227265,10.11960602143613,1.980065678958322,-2.0718003815201644,2.044260942929613,-2.3600510725199437,5.731463095783032,0.2401439215471452,2.4516540013292967,3.1278562542295787,187.16668481653255,14.891058768174391,13.807743227075532,13.807743227075532,9.808060412490448,8.825444488791574,8.825444488791574,5.718211441757943,5.718211441757943,3.631774434373864,3.631774434373864,2.2769989396924233,2.2769989396924233,-0.73,24001.692673013815,19.27,16.324734537493157,15.32790387955993,125.83957132543516,10.633577208012662,0.0,0.0,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,78.05569062864136,12.841643245852019,13.08951281182515,0.0,4.794537184071822,6.031114512338072,0.0,10.633577208012662,0.0,90.89733387449338,13.08951281182515,0.0,0.0,0.0,10.633577208012662,4.794537184071822,0.0,0.0,19.120627324163223,0.0,0.0,90.89733387449338,0.0,0.0,0.0,0.0,41.13,0.0,4.794537184071822,0.0,6.031114512338072,0.0,25.93115605767717,64.20821622926012,0.0,0.0,24.48105160739391,0.0,0.0,0.0,11.491200782042231,5.869434152908179,0.0,0.0,0.0065892437221803934,15.20785405374206,6.0915884342520155,0.0,0.9411764705882353,20,2,3,0,0,0,0,0,0,1,2,3,14,0,0,0,0,5.006600000000004,88.15340000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,1,CCCCCCCCNC(=O)NCCCCCCCC +379,12.201459365783862,12.201459365783862,0.035383492903334535,0.035383492903334535,0.8840026098685096,341.4800000000001,318.296,341.156183356,126,0,0.23805106343777277,-0.3427746988215509,0.3427746988215509,0.23805106343777277,1.0833333333333333,1.7916666666666667,2.5416666666666665,32.166581018883726,10.188624132137525,2.2033637242162127,-2.2930059108756695,2.4737244523407984,-2.324579853989369,7.9938256376158145,-0.1167837100754792,2.5941825906874487,1.770182293545191,743.1418011767762,17.10408352775558,14.373695999814668,15.190192580742394,11.617723500579762,8.288634018614804,9.10513059954253,5.820873787492472,6.904650743979298,4.313085631005743,5.425122376549473,2.870342590191867,4.058849717614958,-1.9799999999999995,318939.18442947767,16.86307345876771,7.2793439346983,3.4197304046140578,147.39142262223186,10.216698334856808,0.0,0.0,5.907179729351506,0.0,0.0,9.694446914922299,0.0,0.0,0.0,37.742093485695584,43.4213481541332,22.5260252083963,17.9195289552797,4.794537184071822,34.731223502793306,0.0,4.899909730850478,0.0,23.638441350416798,36.89863953527172,42.46456947923127,0.0,0.0,10.216698334856808,17.062158824050687,0.0,11.761884949391115,37.4890306606169,4.794537184071822,0.0,13.847474399381248,52.255536430266815,0.0,0.0,0.0,35.580000000000005,0.0,4.794537184071822,0.0,5.907179729351506,6.544756405912575,23.67238256202649,16.2702560248849,11.761884949391115,6.06636706846161,72.40995685853538,0.0,0.0,1.7470331265222137,18.90126967750931,3.0174998425296042,3.2360630639869465,0.035383492903334535,14.487109432764747,0.0,6.329594871495471,2.0793798256217086,0.3157894736842105,24,1,4,0,1,1,2,0,2,4,1,5,5,0,0,0,3,4.199400000000003,101.48770000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,1,0,0,1,0,0,0,0,0,0,0,1,0,3,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(CC)CC(=O)NC1=CC2=C(C=C1)N(C3=CC=CC=C3S2)C +380,9.417268518518519,9.417268518518519,0.4189814814814812,-0.49006944444444445,0.6205856480286919,130.231,112.08699999999997,130.135765196,56,0,0.06166737788585269,-0.3901935752033223,0.3901935752033223,0.06166737788585269,1.4444444444444444,1.8888888888888888,2.0,16.282138787104522,9.892229146881993,2.1990216155243707,-2.245209617828314,2.1936281391699564,-2.2762456438148067,4.717126794766064,0.02108621731448379,1.6431060651096356,3.5887346042650643,71.12704561867442,7.49156383156272,6.9387774270626785,6.9387774270626785,3.9813804754348494,3.7049872731848286,3.7049872731848286,3.343386014448585,3.343386014448585,1.927672933931629,1.927672933931629,0.7862375589238224,0.7862375589238224,-0.04,57.508712278837244,8.960000000000003,3.2100399595076996,3.5220017538265314,58.08807958080181,5.106527394840706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.268296022307258,26.18620206846865,0.0,5.601050810983688,5.106527394840706,0.0,0.0,0.0,5.917906046161393,46.1376428555982,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.707578205824394,0.0,5.917906046161393,40.53659204461451,0.0,0.0,0.0,0.0,20.23,5.601050810983688,5.106527394840706,0.0,0.0,5.917906046161393,12.841643245852019,0.0,0.0,13.847474399381248,13.847474399381248,0.0,0.0,0.0,0.0,9.417268518518519,-0.49006944444444445,0.4189814814814812,0.0,2.2724768518518523,7.964675925925926,0.0,1.0,9,1,1,0,0,0,0,0,0,1,1,1,3,0,0,0,0,2.1935000000000007,40.369800000000005,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC(C)C(C)(C)O +381,12.910661848072563,12.910661848072563,0.20471938775510168,-1.5417283950617287,0.6881500032532415,390.78200000000004,382.71800000000013,392.030049696,72,0,,,,,0.7333333333333333,1.2,1.6,,,,,,,,,2.1719080860460815,2.217911261291296,425.1842279806418,10.673362107437432,8.08183788072201,13.57956792253089,7.237183443017884,4.727805664287612,10.225535706096496,3.436617704084245,11.159282053676963,2.186305491131884,8.780056051090218,1.5295568091381724,7.6461293154986905,-0.7649350649350652,3040.6713204645143,10.74293594322217,4.838708158221921,3.094492746391538,99.37436726382182,0.0,0.0,0.0,0.0,0.0,99.66491057801002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.35512147209655,6.144410876128789,0.0,0.0,0.0,0.0,0.0,60.165378229784665,0.0,0.0,6.144410876128789,8.78083009534964,0.0,0.0,0.0,24.57429137674691,11.63444168209179,0.0,48.53093654769288,0.0,0.0,0.0,0.0,24.57429137674691,8.78083009534964,0.0,11.63444168209179,0.0,6.144410876128789,12.13273413692322,24.26546827384644,12.13273413692322,0.0,0.0,27.961323696145122,-1.5417283950617287,0.0,0.0,0.0,-0.4094387755102036,13.267621252204586,0.0,0.0,0.0,0.0,15,0,0,0,0,0,2,0,2,0,0,3,2,0,0,0,2,1.9981,52.06800000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC(=C1)[Hg]C2=CC=CC(=C2)F)F +382,10.338433484504913,10.338433484504913,0.13486111111111132,0.13486111111111132,0.5295580819392296,126.19899999999997,112.08699999999997,126.104465068,52,0,0.15179573941109603,-0.29519325609056263,0.29519325609056263,0.15179573941109603,1.5555555555555556,2.111111111111111,2.4444444444444446,16.136848764471655,10.120190412593853,1.868623363608856,-1.9392022101121982,1.9854464084053245,-1.840594982093892,5.865861256976517,-0.1121961445843125,1.6286737757853125,3.3637791095982634,111.73604288123637,7.276020881938894,6.347405879219288,6.347405879219288,4.125897657686229,3.297329732467056,3.297329732467056,2.642568447599553,2.642568447599553,0.960046462887388,0.960046462887388,0.5061705613501126,0.5061705613501126,-0.5900000000000001,65.1469510314125,8.41,4.304693905251237,7.410000000000001,56.76576489646531,0.0,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,19.92349450621513,25.33848497561191,0.0,0.0,4.794537184071822,5.783244946364939,0.0,0.0,5.917906046161393,27.19203322199788,0.0,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,5.917906046161393,27.19203322199788,12.152040213667762,0.0,0.0,0.0,17.07,0.0,4.794537184071822,0.0,5.783244946364939,5.917906046161393,6.4208216229260096,0.0,12.999757306524504,6.076020106833881,13.847474399381248,0.0,0.0,0.0,10.338433484504913,0.0,0.0,0.7881944444444445,0.0,4.548194444444444,5.825177626606198,0.0,0.625,9,0,1,0,0,0,0,0,0,1,0,1,3,0,0,0,0,2.1776999999999997,39.276,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CC=CC(=O)C +383,2.319266581632653,2.319266581632653,1.1903122130394856,1.1903122130394856,0.3637303419235789,168.32399999999998,144.13199999999998,168.187800768,72,0,-0.035073641372928774,-0.088813500582038,0.088813500582038,0.035073641372928774,0.75,1.4166666666666667,2.0833333333333335,13.93165550512645,10.097863443069834,1.867335022600732,-1.9665303192816175,2.0654134834391207,-1.7684338409380662,4.790074572893916,0.6108697976692323,2.098390961316241,2.8584551787481796,92.2114326716684,9.071067811865477,8.811554787871634,8.811554787871634,5.914213562373096,5.564043476634154,5.564043476634154,3.4360948988160755,3.4360948988160755,2.1267131295540542,2.1267131295540542,1.3270365802494992,1.3270365802494992,-0.26,488.92509398668415,11.74,10.74,9.739999999999998,78.06401125400798,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.10362272767905,19.26246486877803,0.0,0.0,0.0,0.0,0.0,0.0,0.0,65.21404738278933,0.0,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,65.21404738278933,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.36657298340809,0.0,0.0,25.99951461304901,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.53994620108527,4.46005379891473,0.0,0.8333333333333334,12,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,4.703200000000004,57.42400000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,CCCCCCCCC=CCC +384,2.460648148148148,2.460648148148148,0.7222222222222222,0.7222222222222222,0.4655502618700328,124.227,108.09899999999998,124.12520051199999,52,0,-0.0297583009273719,-0.05937809601805815,0.05937809601805815,0.0297583009273719,0.8888888888888888,1.2222222222222223,1.3333333333333333,14.519211484362923,9.821085964558076,2.4676083907534263,-2.2283220656556706,2.567291716807129,-2.156394882156738,4.969411994827744,0.2596665090707648,2.2410475700979733,2.26432521977882,102.0,6.483127663125442,6.483127663125442,6.483127663125442,4.210343431045078,4.210343431045078,4.210343431045078,4.369914593542523,4.369914593542523,3.8315778660971693,3.8315778660971693,2.9147801937650963,2.9147801937650963,0.0,188.24799588822975,5.76,1.53125,0.5950413223140496,57.647125635943944,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.847474399381248,42.934089053423605,0.0,0.0,0.0,0.0,0.0,0.0,17.250802561719567,39.53076089108528,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.250802561719567,39.53076089108528,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.250802561719567,25.683286491704038,0.0,0.0,13.847474399381248,0.0,0.0,0.0,0.0,0.0,0.7222222222222222,2.171296296296296,0.0,6.101851851851852,4.921296296296296,0.0,1.0,9,0,0,2,0,2,0,0,0,0,0,0,0,2,0,2,2,2.832600000000001,39.229,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(C2CCC1CC2)C +385,9.540208333333332,9.540208333333332,0.049490740740741,-0.049490740740741,0.5476132153044468,155.24099999999999,138.105,155.131014164,64,0,0.057211205598096476,-0.3929960826496992,0.3929960826496992,0.057211205598096476,1.5454545454545454,2.3636363636363638,3.090909090909091,16.26652642036272,9.76421223604944,2.3774778729437287,-2.4586034409590223,2.3280345064904293,-2.576321127357979,4.9755902785933825,0.03537368490839018,1.8229222249395738,2.091107210595145,155.64172284395272,7.897341225498538,7.137448039811948,7.137448039811948,5.179251893288763,4.636973967383974,4.636973967383974,4.387799601216361,4.387799601216361,3.0764672703460874,3.0764672703460874,2.645334744768974,2.645334744768974,-0.08,326.3030782641837,7.562989054547093,2.4579065688775508,1.4218005403448992,67.99122157174801,10.423315998847038,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,32.60702369139466,11.580766081531305,6.103966387748303,5.106527394840706,0.0,0.0,5.316788604006331,0.0,56.71257778360028,0.0,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,22.791259864120313,0.0,0.0,39.02784531432067,0.0,0.0,0.0,0.0,32.26,0.0,5.106527394840706,0.0,11.642891640131648,6.041840829147961,12.841643245852019,19.26246486877803,0.0,0.0,12.240525803696954,0.0,0.0,0.0,0.0,13.139791666666666,0.2505787037037037,0.0,0.5949074074074072,5.69375,2.237638888888889,0.0,1.0,11,2,2,0,2,2,0,0,0,2,2,2,0,0,2,2,2,1.0418999999999998,44.42050000000001,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12CCCC(N1)CC(C2)O +386,2.809651596749811,2.809651596749811,1.3605626976839098,1.3605626976839098,0.14698412977426284,395.7600000000003,338.3040000000001,395.44910082399997,170,0,-0.0018737932889988436,-0.3033376133505116,0.3033376133505116,0.0018737932889988436,0.2857142857142857,0.5,0.75,15.108806011865454,10.074843383239989,2.0473106848956655,-2.2216933236218583,2.1198362094750967,-2.269790603344774,4.603155001643622,0.2536875964537803,2.706966442461813,3.7961440068855192,220.19391285655536,20.547913017666765,20.4177763439771,20.4177763439771,13.846065214951233,13.570003641610155,13.570003641610155,9.2056018171788,9.2056018171788,6.233685118855592,6.233685118855592,4.212961130059515,4.212961130059515,-0.04,1285606.0376861766,27.959999999999997,24.99709198813056,22.2512326427106,179.9875796723448,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,136.34600081174008,38.89673408651575,0.0,0.0,0.0,0.0,0.0,4.899909730850478,0.0,155.60846568051812,19.634269217737724,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.534178948588206,0.0,0.0,155.60846568051812,0.0,0.0,0.0,0.0,3.24,0.0,0.0,0.0,0.0,0.0,0.0,154.47152329918399,0.0,0.0,25.67112132992235,0.0,0.0,0.0,2.809651596749811,0.0,0.0,0.0,0.0,30.175632424516674,11.01471597873351,0.0,1.0,28,0,1,0,0,0,0,0,0,1,0,1,24,0,0,0,0,9.5402,130.4190000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,0,CCCCCCCCCN(CCCCCCCCC)CCCCCCCCC +387,3.75,3.75,1.0833333333333335,1.0833333333333335,0.38966272622332315,80.13,72.06599999999999,80.062600256,32,0,-0.010744111176863915,-0.09921450927788018,0.09921450927788018,0.010744111176863915,1.0,1.3333333333333333,1.3333333333333333,14.134283779137144,9.890974680911517,2.0786415745409257,-2.165285847913369,2.2735059584132866,-1.9698222152799258,5.256301165173055,0.8729889063184978,1.325011210824177,2.470214660304168,76.60593781761291,4.568914100752346,3.82842712474619,3.82842712474619,2.7876937002347035,2.1213203435596424,2.1213203435596424,1.8535533905932735,1.8535533905932735,0.9999999999999999,0.9999999999999999,0.6553300858899104,0.6553300858899104,-0.52,15.900134529890124,3.662481751824818,0.9696908690554494,0.38254225170865636,38.178924381914854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.30408042733553,12.841643245852019,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,0.0,24.30408042733553,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,24.30408042733553,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,11.146209060138535,0.0,0.0,13.157871367196995,0.0,0.0,0.0,0.0,0.0,2.666666666666667,0.0,0.0,2.166666666666667,7.5,0.0,0.3333333333333333,6,0,0,1,0,1,0,0,0,0,0,0,0,1,0,1,1,1.8926,27.51399999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=C1CC(=C)C1 +388,11.036017573696146,11.036017573696146,0.5359413580246913,-1.5269620811287477,0.5330293781881941,222.34999999999994,200.17399999999995,222.128965564,86,0,0.304095605855264,-0.2684883353470533,0.304095605855264,0.2684883353470533,0.8571428571428571,1.2857142857142858,1.6428571428571428,32.221518366376635,10.26309083666013,1.9917335655905957,-2.024867799987215,1.9941933097793334,-2.0427585136687,7.746979257358684,0.24155613274275947,2.1946329769810506,3.1134825987889045,125.32880045776936,10.648418081055103,9.289847411347834,10.10634399227556,6.808060412490447,5.49156383156272,6.49156383156272,3.2622882584644044,4.1419410697193,1.854898672177902,2.5731321849709863,0.9920787297896321,1.567987898905034,0.06999999999999998,1198.2696054316536,14.069999999999999,11.146511094108646,10.15285004142502,90.04308247210471,0.0,0.0,0.0,0.0,0.0,11.361316488136412,8.366170865299415,0.0,4.208898492164469,0.0,39.53076089108528,12.841643245852019,0.0,13.213763929025836,12.575069357463885,11.361316488136412,0.0,0.0,0.0,52.372404136937305,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.422662421190307,19.727487353435826,0.0,52.372404136937305,0.0,0.0,0.0,0.0,35.53,11.361316488136412,4.208898492164469,0.0,0.0,13.213763929025836,38.524929737556064,0.0,0.0,0.0,13.847474399381248,8.366170865299415,20.98452522675737,-1.5269620811287477,0.0,0.0,0.0,0.0,0.0,6.4463229647537,5.3183361118398995,0.0,1.0,14,0,3,0,0,0,0,0,0,3,0,4,10,0,0,0,0,2.9787000000000017,59.09640000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,CCCCCOS(=O)OCCCCC +389,13.888363412675737,13.888363412675737,0.012412906660295597,-1.4885064295632633,0.01924236029968663,910.9889999999997,860.5889999999997,910.37622318,346,0,0.40762133741569856,-0.45626373391426606,0.45626373391426606,0.40762133741569856,0.582089552238806,1.0298507462686568,1.492537313432836,16.569091640261014,9.773182732975307,2.5321628686311017,-2.3655543195788202,2.5640822551548816,-2.4383322718098452,5.993293188876678,-0.11853029102738495,3.610914783875846,1.1347781355058433,2522.7689653327125,47.339712799691654,36.23662305359731,36.23662305359731,32.38792480239183,21.360174650807977,21.360174650807977,15.533669097511485,15.533669097511485,10.78210095727557,10.78210095727557,7.649156347234271,7.649156347234271,-8.61,592293307166885.1,46.384627638048066,21.379152231312222,11.564823967074721,384.8285236082829,63.14927613987427,36.79646925388957,17.52015994847136,11.814359458703011,0.0,18.15578542982868,19.573883833414982,14.383611552215466,0.0,0.0,78.86277189000094,67.14202481740608,53.28737397320648,5.563451491696996,42.9201377355593,53.26402657538648,0.0,10.633577208012662,32.919479373920076,56.581782890009485,23.723090019837812,154.7080503194142,0.0,11.49902366656781,48.93868727847412,20.963846917510768,11.49902366656781,0.0,67.06244849614042,42.61447796955331,0.0,63.85853262595783,131.3121508345036,0.0,0.0,0.0,299.19000000000005,47.654877357811294,23.97268592035911,0.0,73.93782534012561,35.09544921264,11.126902983393991,0.0,84.92913895846256,36.39820241076966,31.25196388129666,41.88212172384894,23.605738193741168,0.0,75.155759789836,11.00263833658356,24.39716910660089,-1.4758281342214017,32.77883592883475,-0.6092484271453369,0.3949352057703799,0.0,0.22916666666666666,67,12,19,0,2,2,5,0,5,11,8,19,18,0,0,0,7,4.828800000000004,248.8798999999996,0,0,0,0,0,0,0,0,0,0,5,5,0,0,2,2,4,4,0,0,0,0,0,0,2,0,0,4,0,2,0,0,0,0,5,0,6,0,0,0,1,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,C1=CC=C(C=C1)COC(=O)NC(CCCN=C(N)N)C(=O)NC2=CC3=C(C=C2)C4(C5=C(O3)C=C(C=C5)NC(=O)C(CCCN=C(N)N)NC(=O)OCC6=CC=CC=C6)C7=CC=CC=C7C(=O)O4 +390,11.664588624824535,11.664588624824535,0.10105312666345334,-0.5469196922143973,0.6068783024281027,333.3480000000001,314.196,333.14370408800005,128,0,0.4341722415484788,-0.4857830376728293,0.4857830376728293,0.4341722415484788,1.375,2.0416666666666665,2.5833333333333335,16.631851374411557,10.268528983205139,2.1691703782385074,-2.1046432986594885,2.1796535629265184,-2.2650189982151425,5.917233997309661,-0.3960335235982827,2.8662130951909934,1.9230353150288026,723.9656836647989,17.689869965382485,13.72281245217651,13.72281245217651,11.363081100704113,7.189715550819856,7.189715550819856,5.4646750176582914,5.4646750176582914,3.207787367697827,3.207787367697827,2.0171027868140694,2.0171027868140694,-2.9399999999999995,211343.0887870031,17.414427757808795,7.553945001449121,4.526344012961291,138.55466880635868,25.06787955742243,18.5532373694099,5.693927994848461,5.907179729351506,0.0,5.948339280986494,4.794537184071822,4.567099647791355,0.0,0.0,4.9839785209472085,43.284123288018485,5.687386274683562,13.592428388589765,14.45471118668954,17.54290528502156,0.0,14.450987899589041,7.04767198267719,6.606881964512918,25.956888975273287,46.27055810907355,0.0,5.749511833283905,10.05365155780638,11.635725555670057,5.749511833283905,0.0,45.92157904902517,18.44909113126193,10.114318268765572,5.693927994848461,30.462311845459514,0.0,0.0,0.0,102.52999999999999,4.923311048817671,14.908855452837393,0.0,18.46240097485092,23.675582508728503,0.0,10.763943219404432,36.213049987374106,14.09534396535438,10.30076712495354,4.736862953800049,6.9569935120895625,0.0,27.371295773456183,13.51958835048537,1.259660610737,0.25729325931953273,6.898097757621567,1.410688003775125,0.45951956491926893,5.200196500929726,0.3333333333333333,24,1,9,0,0,0,1,1,2,7,1,9,7,0,0,0,2,1.4073999999999998,87.82010000000004,0,0,0,0,0,2,0,0,0,0,1,1,0,0,0,4,1,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C(=CN=C1[N+](=O)[O-])COC2=CC=C(C=C2)NC(=O)CN(C)C +391,11.495548099536263,11.495548099536263,0.2962617052994039,-1.2200267166916487,0.34476056680876144,352.37100000000015,340.27500000000015,352.0517778639999,124,0,0.32203791393207426,-0.48080564949348403,0.48080564949348403,0.32203791393207426,1.16,2.0,2.84,32.13351773101246,10.146175036847447,2.1272124735652,-2.0379968569172453,2.299170366247954,-2.1263070849844476,7.231393683505874,-0.1452443303651836,3.1170760644847064,1.6727398966365221,1112.625811584151,17.388540578131753,12.87789315224851,13.694389733176235,12.09735678832402,7.495477139905551,8.311973720833278,5.420923993566288,6.43002291609578,3.656651711779434,4.692343528205454,2.597702745654887,3.605359259729979,-3.19,805620.7771703303,15.344272319690104,6.027113866436461,2.967676706114836,145.47398302884682,9.843390348640755,12.170333456209914,4.960872922772032,0.0,0.0,11.938610575903699,13.989768974405436,4.9839785209472085,0.0,0.0,35.602254151781175,24.26546827384644,11.760295063310071,15.910548628933824,19.432464716784395,38.45289001069583,0.0,9.384673127209002,0.0,6.4208216229260096,0.0,54.727780119305955,0.0,17.00689131982936,4.736862953800049,0.0,5.749511833283905,11.336785877934737,26.429811097953404,9.589074368143644,0.0,6.4208216229260096,54.727780119305955,0.0,26.434873043402852,0.0,80.9,18.35943219882971,9.589074368143644,0.0,0.0,5.749511833283905,26.434873043402852,0.0,29.535887083319565,34.86300645172131,11.050345589408819,9.843390348640755,8.247730872315906,1.600066968081488,27.563263784713342,8.625582294014349,2.6379938009154285,-1.7279616126171649,14.953346635831547,1.2666439234117735,0.0,0.0,0.05555555555555555,25,1,6,0,0,0,2,2,4,6,1,7,4,0,0,0,4,3.5961000000000016,93.89880000000005,1,0,0,0,0,2,0,0,1,1,2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,C1=CC=C2C(=C1)N3C=C(N=C3S2)C4=CC(=CC=C4)OC(=O)CC(=O)O +392,12.588736884624781,12.588736884624781,0.14704570550034046,-0.3920617412356229,0.3497940383950233,388.41900000000015,368.2590000000001,388.1310737399999,146,0,0.3382454151241,-0.49374516166011223,0.49374516166011223,0.3382454151241,0.9310344827586207,1.7586206896551724,2.5517241379310347,16.53239803328059,9.90579346217085,2.2180841767880195,-2.1729611558216897,2.415271414818804,-2.071903595365841,6.074346699117169,0.05270361610202825,2.7203260994334046,2.0778792954022314,1221.5337504848926,20.380104409694475,16.228957706588673,16.228957706588673,14.117723500579764,9.519726715569107,9.519726715569107,6.492060201746112,6.492060201746112,4.667497476689006,4.667497476689006,3.4854170246734135,3.4854170246734135,-3.5999999999999996,4691681.135866406,18.748938702638362,7.795085066162571,3.4698681540432377,167.38594299858926,13.890876844653445,17.09277939380059,5.428790391900541,0.0,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,0.0,18.19910120538483,49.74276123338629,28.645861334782005,18.777215420722833,18.685414028725265,16.938549644058888,0.0,0.0,0.0,13.847474399381248,13.213763929025836,76.45044975228546,0.0,28.200113727249335,10.16565334570059,0.0,5.749511833283905,0.0,19.183069216977685,4.736862953800049,0.0,24.205463075150064,69.87535880574127,0.0,33.41984625007247,0.0,65.74,5.969305287951849,9.589074368143644,0.0,12.035672356413459,29.2631128500105,22.07657868955578,12.13273413692322,31.189205473537065,31.18920547353706,0.0,13.890876844653445,16.873235162905075,0.0,24.527026614709243,0.8160652872260016,3.1691259792229323,0.7313792942567297,17.547266784608954,0.0,4.502567543737728,0.0,0.16666666666666666,29,0,5,1,1,2,2,0,2,5,0,5,5,0,0,0,4,5.140200000000004,111.66750000000003,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC1=CC2=C(C=C1)C(=C3C=CC(=O)C=C3O2)C4=CC=CC=C4C(=O)OCC +393,4.05,4.05,0.8559027777777779,0.8559027777777779,0.6413718500706497,198.02299999999997,193.99099999999999,196.958859228,50,0,0.155606877042284,-0.29136269328698605,0.29136269328698605,0.155606877042284,1.4,2.3,3.1,79.91873104619063,10.689688918303203,1.9425729614539964,-1.9251797188649793,2.08413135300152,-1.8525486819668868,9.102443897544342,1.0879935013702,2.3571021521226503,2.950090305322589,354.5204153741743,6.974691494688162,5.029006336267605,6.615002875382309,4.877010097711744,2.8032817912661545,3.596280060823507,1.88543692395444,2.697914295704273,1.2705737601662834,1.857396109385534,0.8187444404175744,1.2368463086615327,-0.9000000000000001,372.42214003537873,5.852867365944515,2.0538252602987774,0.7241879334448067,65.85640708224372,0.0,4.60319601898388,5.647177220767728,0.0,0.0,0.0,9.384673127209002,4.9839785209472085,0.0,0.0,0.0,15.929943897949348,12.393687143226153,12.393687143226153,0.0,21.577121118717077,0.0,14.36865164815621,0.0,0.0,0.0,29.390570305436185,0.0,0.0,0.0,0.0,0.0,15.929943897949348,14.36865164815621,0.0,0.0,0.0,29.390570305436185,0.0,5.647177220767728,0.0,30.19,0.0,0.0,0.0,0.0,0.0,10.250373239751607,0.0,18.59053071483923,10.59753817787487,25.897900939843765,0.0,2.8287037037037037,3.3364583333333333,8.004421296296297,0.0,0.8559027777777779,0.0,0.0,7.057847222222222,0.0,0.0,0.0,10,0,3,0,0,0,0,2,2,3,0,4,0,0,0,0,2,1.4917999999999998,40.68700000000001,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CN2C(=CN=CC2=N1)Br +394,13.89981816726936,13.89981816726936,0.014091500236800947,-1.7193160800714884,0.049023788647910155,776.8449999999998,724.429,776.370469104,304,0,0.3256954700265096,-0.5079666451556014,0.5079666451556014,0.3256954700265096,0.7818181818181819,1.3454545454545455,1.8909090909090909,16.370839544035668,9.997671244222182,2.3484728926074814,-2.2721581110258375,2.141640830336313,-2.597035998942214,5.9793942869304795,-0.14238353148800534,3.5467109275994466,2.3740665429443393,1553.8223227237872,41.24154725033074,30.799603493191793,30.799603493191793,25.89006466155524,17.916982079579054,17.916982079579054,13.690311690810578,13.690311690810578,8.540670228283822,8.540670228283822,5.649498588565844,5.649498588565844,-5.790000000000002,279782666169.8511,45.367744166395184,22.43197095000003,16.40775044375607,316.824247936125,58.68764876288448,42.000556808171666,0.0,41.35025810546054,0.0,11.938610575903699,38.356297472574575,4.794537184071822,0.0,0.0,25.980208536304467,68.68377781825025,19.26246486877803,6.4208216229260096,58.47041684116851,53.288868681364235,0.0,31.900731624037984,17.385241000485763,114.30673560352912,6.544756405912575,29.828919765543436,0.0,5.749511833283905,43.36806657836236,0.0,5.749511833283905,0.0,111.40425224668671,49.5716562795724,5.917906046161393,77.19832049741235,24.26546827384644,0.0,0.0,0.0,338.53999999999996,102.89519879567854,58.47041684116851,0.0,56.22346212933943,18.405094737549014,0.0,24.26546827384644,13.847474399381248,0.0,31.900731624037984,11.46733495432437,0.0,0.0,114.1045096209975,43.365576685313265,11.200398417669833,-8.866638013766567,-2.639947074123156,-0.8693220438375151,3.8720890744132963,0.0,0.5714285714285714,55,13,20,0,1,1,1,0,1,11,11,20,24,0,1,1,2,-2.3628,193.3063999999997,2,0,0,0,0,0,0,1,2,2,9,7,0,0,0,0,6,2,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C2CCC(=O)N2 +395,9.84705002834467,9.84705002834467,0.18284580498866232,0.18284580498866232,0.6241751141859468,219.28400000000002,202.14799999999997,219.125928784,86,0,0.12223937213185654,-0.5078121509917608,0.5078121509917608,0.12223937213185654,1.1875,2.0625,2.9375,16.266755321251484,9.747033726348162,2.3234155266760057,-2.3773298761734587,2.416610173498639,-2.421514191935672,5.48580659924739,0.31362056891066475,2.2833476797584713,2.0640787725289074,416.63877545452436,11.120955864630137,9.239362173691157,9.239362173691157,7.7540201954234895,6.036201098516444,6.036201098516444,4.880690243512431,4.880690243512431,3.9345849262976915,3.9345849262976915,3.1946280485594944,3.1946280485594944,-1.22,6863.743125353964,9.96756224064916,3.6652898240594705,1.4660955629751584,95.11266530121483,15.529843393687742,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.3392189956336,12.10820789760957,0.0,10.213054789681411,0.0,0.0,5.316788604006331,0.0,37.64303336701339,6.544756405912575,23.259637120317212,0.0,11.49902366656781,5.316788604006331,0.0,11.49902366656781,0.0,22.79965202474195,6.4208216229260096,0.0,36.30727389833341,12.13273413692322,0.0,0.0,0.0,52.49,0.0,10.213054789681411,0.0,11.49902366656781,11.959746875309353,36.934124258084594,12.487188691387619,0.0,6.06636706846161,5.316788604006331,0.0,0.0,0.0,0.0,22.963561507936507,2.197870370370371,0.9138860544217691,3.8160532407407404,4.343452380952381,1.0985097789115645,0.0,0.5384615384615384,16,3,3,1,1,2,1,0,1,3,3,3,0,0,1,1,3,1.8796,61.858300000000035,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2C(CCC3=C2C=C(C=C3O)O)NC1 +396,13.38499933107617,13.38499933107617,0.03566687660550372,-1.0758589941754169,0.28115008144011144,554.8120000000004,500.3800000000004,554.397124828,224,0,0.3135408996745111,-0.4807023982394668,0.4807023982394668,0.3135408996745111,1.0,1.675,2.3,16.547229334277965,9.332131553732623,2.7084651078940154,-2.704158342801587,2.7525961179715956,-2.6621383249605834,5.8526224349744735,-0.20786314906627198,2.852719674412856,1.5921249486037115,1132.6025426081485,29.681433796945203,26.61537618435864,26.61537618435864,18.404155962889067,16.082702377738805,16.082702377738805,16.64466314862348,16.64466314862348,14.041682570935258,14.041682570935258,11.167529452058496,11.167529452058496,-1.65,320115581.91778755,29.829072607118118,9.172742460929825,3.798793416808682,241.82086939931807,9.843390348640755,17.30220180351002,0.0,0.0,0.0,11.938610575903699,14.383611552215466,0.0,0.0,0.0,73.96275943411874,91.283168576244,17.75371813848418,5.917906046161393,24.227001900856216,17.72185552226864,0.0,0.0,56.16156700102624,132.62581741422403,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,28.932349304857645,19.120474506015512,56.16156700102624,126.52185102647572,11.64912463690315,0.0,0.0,0.0,80.67,17.488262145096932,19.490138947056174,0.0,44.88006972725853,43.30234353039176,38.524929737556064,5.573104530069267,0.0,13.847474399381248,54.54218050466824,4.736862953800049,6.198952204570753,0.0,39.47994245743134,10.971756288021066,-0.1488250553010957,-0.16721744603220645,0.0,9.958025743728504,20.040699140914974,0.0,0.8571428571428571,40,1,5,5,0,5,0,0,0,4,1,5,4,4,0,4,5,8.00960000000001,156.39979999999977,1,0,0,0,0,0,0,0,1,1,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,7,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C +397,12.952254809016225,12.952254809016225,0.02607581515673907,-5.267446097828431,0.020621283879430696,954.0859999999996,872.4380000000001,953.5142921520002,372,0,0.4763743603851645,-0.46162846657350165,0.4763743603851645,0.46162846657350165,0.734375,1.234375,1.765625,31.263937356531518,10.04039195183687,2.4421831692304563,-2.226524259465958,2.6139731099870462,-2.3661150399303184,7.636023292066162,-0.1640026319230224,3.5019204433620197,1.9102249699277545,1580.5589814209989,47.220910646174666,38.516761122441295,40.30561550444112,30.572736407380685,23.95910989485852,27.136101161033302,17.213017052552363,20.705911921979645,11.50547377011868,14.73156801795846,7.800330968134974,10.570575484125785,-2.2400000000000007,23235638359397.17,57.886454192750634,33.26950369704743,25.609934942377528,380.0484269868015,49.57440889030121,30.736643905592857,12.331867558483172,0.0,0.0,33.04681342402723,18.721222300866327,13.670216838626738,4.9839785209472085,0.0,148.68472848082752,31.749653560165648,19.038486817465095,18.87275837972914,66.87054372076891,33.174932803658784,0.0,9.551078168738563,0.0,223.51241939081498,25.55431337070094,22.74749122234998,0.0,0.0,11.423410875365658,5.817862777835028,0.0,15.418459449920057,96.27848423781639,41.97725412283008,0.0,193.43755938911846,17.057747824146507,0.0,0.0,0.0,276.48999999999995,75.95645656097153,48.40699772001695,0.0,51.135734821490914,12.841643245852019,68.77531587705147,76.47142686933479,0.0,0.0,23.14208428995204,24.681119292362382,52.33056406990861,0.0,70.87605088411149,21.284533770303945,3.670128320645915,-1.2438723835213925,1.342214481331261,19.10881642029609,3.422662036407733,-10.013319821705878,0.8636363636363636,64,7,18,0,1,1,0,1,1,15,6,20,39,0,1,1,2,8.152100000000006,243.2403999999991,0,2,2,1,0,2,0,0,0,0,2,2,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,0,CCCCCCCCCCCCCCCC(=O)OC(COCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)COC(=O)CCCC(CCCCCCCCCCC)P(=O)(O)OP(=O)(O)O +398,11.427073885109598,11.427073885109598,0.012979497354496994,-1.7985640799529692,0.45494143537246745,278.257,260.11299999999994,278.100167536,110,0,0.3353354111102001,-0.4792421912432236,0.4792421912432236,0.3353354111102001,1.1578947368421053,1.736842105263158,2.210526315789474,16.723233580132234,9.988030999158788,2.480239940147775,-2.375269100863485,2.225935782300643,-2.601936492530004,5.733984929229823,-0.2860623710819103,2.2803203505006233,2.7152540826515903,341.58688682807576,14.740122497076651,10.593055940179589,10.593055940179589,8.734958562966852,5.856193371238341,5.856193371238341,4.822919617334777,4.822919617334777,2.6354984579625076,2.6354984579625076,1.660368924819282,1.660368924819282,-1.2200000000000002,9632.073160514632,15.836242969628795,6.286951762872694,3.8690433312603103,109.10991068615176,29.89983548696292,18.31189916324491,6.103966387748303,6.290026729335213,0.0,11.938610575903699,4.794537184071822,4.794537184071822,0.0,0.0,13.847474399381248,5.917906046161393,6.4208216229260096,0.0,39.488909855106556,11.938610575903699,0.0,0.0,5.917906046161393,50.974188302635675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,63.07061243559493,19.06280027574374,5.917906046161393,20.268296022307258,0.0,0.0,0.0,0.0,133.52,42.644502856232116,24.90865655266576,0.0,12.338727669087403,0.0,0.0,0.0,13.847474399381248,0.0,0.0,14.580253302440804,9.560391156462586,0.0,22.23495341500798,37.292468243470225,0.0,-2.1998564919795074,0.0,-8.606350124926516,3.551727135298564,0.0,0.8181818181818182,19,4,8,0,1,1,0,0,0,7,4,8,4,0,1,1,1,-1.5320999999999985,59.86420000000004,1,3,3,0,0,0,0,0,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CC(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O +399,10.703470533789648,10.703470533789648,0.3041071428571429,-1.2666449357520777,0.5703859687492233,242.256,232.176,242.0361278,86,0,0.35408938966500375,-0.47650815995164636,0.47650815995164636,0.35408938966500375,1.25,1.75,2.125,32.11686660383189,10.228637308123707,2.122901189196568,-2.058804849506914,2.1153279773338762,-2.1036740514013217,7.79784652299725,0.06849898194252141,2.253338423374576,3.0810736489273856,389.7200542795412,12.129392033067415,8.174265063679906,9.06869225467982,7.540912557858759,4.377157176453143,5.009612708486819,2.886989778686817,3.3342033741867754,1.7045093019794177,1.928116099729397,1.051992372898111,1.1637957717731002,-1.7599999999999998,3217.767268578895,12.310224719101122,5.358468540505962,3.1263995134827387,96.72726010951922,15.529843393687742,0.0,11.387855989696922,0.0,0.0,11.938610575903699,0.0,14.573052889090853,12.628789148012991,0.0,0.0,12.13273413692322,17.984996287342927,0.0,19.802129157825057,30.254785998600255,0.0,4.9839785209472085,0.0,0.0,17.614398616665696,23.520590126620142,0.0,0.0,5.316788604006331,5.687386274683562,0.0,12.628789148012991,39.433253899191676,0.0,0.0,20.976930357840565,12.13273413692322,0.0,0.0,0.0,99.52,11.938610575903699,9.589074368143644,0.0,11.387855989696922,17.984996287342927,0.0,12.13273413692322,0.0,0.0,22.92955627296653,10.213054789681411,0.0,3.9731079757005685,24.889266275440217,20.32702295218499,-0.20650132275132238,-1.984547430083142,2.552006172839506,0.0,0.5052009322247417,0.0,0.2222222222222222,16,3,6,0,0,0,0,1,1,5,4,7,5,0,0,0,1,0.8196999999999999,60.49830000000001,0,0,0,0,2,1,0,0,2,2,2,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=C(C=C(N=C1C(=O)O)C(=O)O)NCCS +400,11.21482433877948,11.21482433877948,0.20465845708430264,-0.8023076622995802,0.08289491172349255,742.5540000000008,720.3780000000004,742.0806138640002,274,0,0.22006191405113462,-0.5076790124052144,0.5076790124052144,0.22006191405113462,0.2777777777777778,0.5555555555555556,0.8888888888888888,16.595306235670844,9.977624716172208,2.395348802134948,-2.2874310569375127,2.6741096698537357,-2.0578411748496364,5.931339123381415,0.2962666719479095,3.077341566135095,1.2626232737536298,2379.5815353645175,38.324815497915026,26.589555580678923,26.589555580678923,25.658815191785795,15.156274007679182,15.156274007679182,11.683112929136648,11.683112929136648,7.95178715626451,7.95178715626451,5.772481237219532,5.772481237219532,-8.279999999999998,773895043135.3733,32.897205542033845,11.633162018783441,5.212701049238871,298.9172882461524,89.69950646088878,45.99609466627124,45.99609466627124,45.99609466627124,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.6636706846161,11.126902983393991,89.69950646088878,0.0,0.0,0.0,0.0,0.0,0.0,60.6636706846161,0.0,149.11518698220775,28.421177722800294,0.0,137.98828399881373,0.0,61.278328738088454,0.0,0.0,0.0,60.6636706846161,0.0,11.126902983393991,0.0,298.14,137.6161633156399,61.278328738088454,0.0,11.49902366656781,0.0,60.6636706846161,0.0,0.0,0.0,0.0,28.421177722800294,34.846531953826776,0.0,0.0,126.77951077801475,-1.0146760209287264,-13.703480219231391,9.425446841651912,0.0,0.0,0.0,0.0,54,12,18,0,2,2,6,0,6,18,12,18,5,0,0,0,8,7.201399999999985,178.06760000000003,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,4,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)O)O)O)O)O)O)O +401,12.270920866484538,12.270920866484538,0.013371912888255011,-5.771824990911806,0.11553517292283569,630.3370000000001,605.1370000000001,630.0641593699999,222,0,0.5359463754978161,-0.40384906293975825,0.5359463754978161,0.40384906293975825,1.05,1.675,2.325,31.298155916139976,10.12214323289584,2.4973770441248395,-2.2757864026164936,2.671338460766045,-2.4522540980878427,7.665161253692463,-0.021664636151685644,3.2780743542203026,1.3756609768527401,1458.3247227120623,29.620591385700624,20.281300418943662,22.964581991943405,18.467564691858144,10.967154370839651,15.453489715870644,8.504905361840741,13.063407599077093,5.488705962766614,9.707413215730755,3.87151918457427,7.390700475240788,-2.57,307647304.3681702,30.389999079888725,11.01603261895061,6.827799629796466,224.01942354758742,55.51162104767076,35.5666600490474,6.22790117073487,5.948339280986494,5.559266895052007,23.46809136939651,14.211695948536114,13.695144854793988,13.605241260194383,0.0,0.0,24.26546827384644,12.735058257360752,13.275573153412061,60.994054469203675,46.60906597758516,0.0,9.967957041894417,0.0,24.539800333979777,41.590399552114576,34.61927235297027,0.0,5.749511833283905,31.35016847278915,23.140974608188646,5.749511833283905,23.46809136939651,79.7242921099023,31.577017709553026,0.0,0.0,29.060005457918262,0.0,0.0,0.0,302.78,60.174040562941215,43.38297163680464,0.0,35.55917763037169,0.0,12.13273413692322,21.932553598624175,7.04767198267719,0.0,27.636714104565225,16.20419790812442,59.209977701408214,0.0,50.60891820615055,20.953167031709405,10.786965757673496,-0.3907006253341545,4.85215867307647,-6.167427474101733,-0.9927687445362041,-15.110290526046033,0.4117647058823529,40,10,20,0,2,2,1,1,2,16,8,23,10,0,1,1,4,-0.9752999999999981,134.77400000000003,0,2,2,2,0,2,1,0,0,0,0,0,0,0,0,3,1,2,0,0,0,1,0,0,0,0,0,0,0,4,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CN(C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC4=CC=C(C=C4)N)O)O +402,12.574052658100278,12.574052658100278,0.04956853111615023,-0.26163574997900363,0.5802113942958672,345.4390000000002,318.22300000000007,345.194008344,136,0,0.31104295123373216,-0.4434203826643029,0.4434203826643029,0.31104295123373216,1.08,1.6,2.08,16.547541307598586,9.93438283999844,2.7102165437446217,-2.1501853831974507,2.725246945206754,-2.349789275759815,6.189679256815351,-0.15650454765446864,3.3282466978059455,1.3728988630401346,674.4847143196431,18.145899891012466,15.554898252043575,15.554898252043575,11.65953772093257,9.408888744328937,9.408888744328937,9.419042403855736,9.419042403855736,6.998124981084948,6.998124981084948,5.1302702152362984,5.1302702152362984,-1.6499999999999997,591296.3083322042,16.79889442586118,5.179478538173213,2.4591058358889137,148.3181687549055,4.736862953800049,0.0,6.730816747499484,0.0,11.814359458703011,5.969305287951849,14.383611552215466,4.899909730850478,0.0,0.0,27.694948798762496,54.7699011457464,11.146209060138535,5.917906046161393,19.120474506015512,17.78366474665486,0.0,4.899909730850478,28.58369907727774,59.79905691339255,6.730816747499484,11.146209060138535,0.0,0.0,0.0,0.0,0.0,0.0,29.41439122500482,19.120474506015512,28.58369907727774,59.79905691339255,11.146209060138535,0.0,0.0,0.0,63.68,0.0,14.383611552215466,0.0,35.84737800971252,41.238654867710125,24.162374599628507,0.0,0.0,0.0,27.694948798762496,4.736862953800049,5.427417328042328,0.0,38.482836195498756,0.0,1.5422826228555404,0.026015807685180414,0.0,4.378474492716259,8.47630688653527,0.0,0.75,25,0,5,3,1,4,0,0,0,4,0,5,4,2,0,2,4,3.0448000000000013,90.95500000000004,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CC1C2C(C2(C)C)C(=O)OCN3C(=O)C4=C(C3=O)CCCC4)C +403,13.252523146442456,13.252523146442456,0.48187024964306735,-4.389573577218103,0.2506072588258758,408.4730000000001,387.3050000000001,408.14642775209,148,0,0.41598698505809945,-0.33940186183113724,0.41598698505809945,0.33940186183113724,1.0714285714285714,1.8214285714285714,2.4642857142857144,32.16658139901564,10.11680873231214,2.330401511643356,-2.3411408218011585,2.500925556068098,-2.3680039118518006,7.993833945988625,-0.8699331566061557,2.587500523825826,2.025639721599494,930.1419457037379,20.526733258565955,15.863631645688734,16.680128226616464,13.081648125274327,8.746179455186361,9.56267603611409,7.642917617545042,8.726694574031866,4.402009020045705,5.514045765589431,3.104635300081059,4.213804894080309,-2.3499999999999988,1158672.3845671096,20.385949563289508,7.5795102177130875,4.548067546380857,165.52033805272885,9.382940588545102,0.0,0.0,0.0,0.0,6.176298517443475,0.0,0.0,13.171245143024459,0.0,22.942502143482123,35.8629643410933,33.35564290181016,44.625996395008265,17.654276000719083,28.8240437734418,0.0,0.0,5.114250125629398,22.388087091405033,39.1324384907072,52.404494548504374,0.0,0.0,4.899909730850478,30.233403967075148,0.0,11.761884949391115,38.71555961755134,6.176298517443475,0.0,11.984273114623004,51.3034194874346,0.0,10.442840646037716,0.0,52.0,11.73975000914047,13.171245143024459,0.0,0.0,17.9195289552797,38.99332918071393,23.894619086314336,12.13273413692322,10.966276799312087,31.16897772091343,5.531128998785252,40.53605856857768,1.388392069790879,6.361845410531829,3.6340950330366817,9.881629171232069,0.0,9.106045524691359,-3.5687482748749435,1.4884279492903678,6.255587881057412,0.3684210526315789,28,0,5,0,1,1,2,0,2,3,0,9,5,0,0,0,3,6.346200000000005,105.33740000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,3,0,0,0,2,0,1,0,0,2,0,2,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,C[N+](C)(C)CCCN1C2=C(C=C(C=C2)N=[N+]=[N-])SC3=C1C=C(C=C3)C(F)(F)F +404,11.151527777777776,11.151527777777776,0.11814814814814789,-0.9772165532879813,0.6759781072227259,173.212,158.09199999999998,173.10519334,70,0,0.32268499113516486,-0.4799251524674608,0.4799251524674608,0.32268499113516486,1.4166666666666667,1.9166666666666667,2.25,16.367127842194538,10.117340158323806,2.121201852125414,-2.1485127641711173,2.0144362221844627,-2.320026204949593,5.805935619727392,-0.14326743158410904,1.8360924869673265,3.846641078252443,177.1417863019849,9.723614639131599,7.702487603490363,7.702487603490363,5.43042811032654,3.8889588575102794,3.8889588575102794,3.2415104115796454,3.2415104115796454,1.3810540390205241,1.3810540390205241,0.7961448293450974,0.7961448293450974,-1.06,251.54467071452373,10.94,4.744526419642195,4.709164697585968,72.17095745109272,10.006437125691184,6.544756405912575,0.0,5.907179729351506,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,13.847474399381248,5.917906046161393,13.4684936056032,0.0,14.69560176298435,11.876485017303356,0.0,4.899909730850478,5.917906046161393,20.268296022307258,13.592428388589765,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.475350531584304,9.589074368143644,5.917906046161393,20.268296022307258,0.0,0.0,0.0,0.0,57.61,5.969305287951849,9.589074368143644,0.0,18.369842181425476,6.4208216229260096,0.0,11.947581713527669,0.0,13.847474399381248,0.0,5.106527394840706,0.0,0.0,22.58212773998488,8.373015873015873,0.0,-0.8233786848072555,0.0,0.4065277777777776,3.6295313681027963,1.4988425925925926,0.75,12,1,4,0,0,0,0,0,0,2,1,4,4,0,0,0,0,0.5754999999999999,44.727800000000016,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CC(=O)N(C)CC(=O)O +405,9.839882960128495,9.839882960128495,0.009621856643637017,-0.5207414493575209,0.7632009788456354,284.444,252.18799999999993,284.246378264,118,0,0.1437693172475707,-0.3930313431776926,0.3930313431776926,0.1437693172475707,1.45,2.1,2.65,16.633687378037084,9.7188499287597,2.293948575361853,-2.336169314605368,2.3649396387133983,-2.4158063839749375,5.850292369120964,0.035743933843576534,2.2220526027434215,2.3297924132746126,331.8587987710783,15.38890505706126,13.99290992577577,13.99290992577577,9.073098743406115,7.681165391938456,7.681165391938456,8.092415580924241,8.092415580924241,3.4963325898612894,3.4963325898612894,2.8815294287230455,2.8815294287230455,-0.6100000000000001,11987.97379180076,17.441572975760703,6.900016165170849,7.246563253264823,123.51455374089846,15.26090458258367,12.71084835226122,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.926924325822412,51.36657298340806,12.08368165829592,5.711685002770702,9.94411597857734,5.711685002770702,0.0,5.316788604006331,16.488609242308712,72.44777970705341,13.151638370425493,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,35.61274240816855,4.8375885837366335,11.332896515558172,60.80488806692178,5.15571272675054,0.0,0.0,0.0,53.849999999999994,6.103966387748303,5.106527394840706,0.0,12.145807216896262,17.877652921470748,18.55332824862272,6.4208216229260096,0.0,0.0,52.01492452890061,4.8375885837366335,0.0,0.0,5.339753401360545,17.334152402473336,1.450774193439237,0.660722874791688,0.0,2.7268680179448577,13.821062443323672,0.0,0.9375,20,2,4,1,0,1,0,0,0,4,2,4,5,1,0,1,1,2.954200000000001,83.94550000000005,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CC(=NOCC(CNC(C)(C)C)O)CC(C1)(C)C +406,12.029255952380954,12.029255952380954,0.0,0.0,0.6694397083986369,321.833,305.7049999999999,321.070260812,110,0,0.21918210802412916,-0.3698367185327184,0.3698367185327184,0.21918210802412916,1.0,1.619047619047619,2.1904761904761907,35.453001259276604,10.20042058652969,2.0634658650070214,-2.019293266537925,2.1983608493194278,-2.2137192139520594,8.130007769963436,0.10841294840456557,2.4586433279656927,2.2049982990013607e-06,610.575673396301,14.372032720186704,11.229918209163982,12.862911371019434,9.647867045540842,6.057091487910412,7.042690047563901,4.145274152444358,5.093415233532583,2.573960322576188,3.549522181097609,1.6275691517433326,2.4205296870420776,-1.98,36899.319066109114,17.072576235541533,8.338718007208941,5.491424208499947,133.59615292659484,11.46733495432437,0.0,5.959554568743835,5.11527693018572,0.0,0.0,4.794537184071822,4.992404732635669,0.0,12.407033161179976,42.093720291699164,29.828919765543436,11.316305098443785,5.687386274683562,4.794537184071822,40.93113588418421,0.0,0.0,16.459739686960038,5.752853606746789,0.0,65.72420659954848,0.0,0.0,11.46733495432437,5.687386274683562,0.0,24.16891811057109,11.074831498929555,5.752853606746789,0.0,15.921440167465814,59.58970834879016,0.0,0.0,0.0,81.47,0.0,4.794537184071822,0.0,23.48186466010953,17.003691373127346,5.563451491696996,11.761884949391115,24.26546827384644,30.33183534230805,4.992404732635669,11.46733495432437,0.0,1.2782596634332744,15.936841635580363,0.03250283446712077,12.983205273580387,0.6643712406243628,16.771486018981165,0.0,0.0,0.0,0.06666666666666667,21,4,4,0,0,0,2,0,2,3,2,6,4,0,0,0,2,3.0869000000000013,91.22730000000001,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)CSC(=O)C2=CC=C(C=C2)N=C(N)N.Cl +407,13.45444043231133,13.45444043231133,0.02174763529787005,-1.7706974232594273,0.27311304145969806,522.5910000000003,484.2870000000003,522.2464974159998,206,0,0.1900439817919126,-0.3935665150904701,0.3935665150904701,0.1900439817919126,1.135135135135135,1.864864864864865,2.5675675675675675,16.705393573344114,9.45940097965717,2.677511916877694,-2.5917706821143494,2.666233823628773,-2.621797076923802,6.008114626461967,-0.2997899872919415,3.128417150389708,1.3352458048048783,1007.1458892329664,26.91348460451408,21.194225433436547,21.194225433436547,17.36888192538306,13.172584527464778,13.172584527464778,12.042121716443692,12.042121716443692,10.33624355119147,10.33624355119147,8.270871064838706,8.270871064838706,-1.5,148789822.1875572,27.081477327351386,9.30656210564269,3.913192300464442,215.134921342404,40.11289027664433,36.62379832648981,17.85651662206509,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,25.496599036284397,56.091960420620595,16.747886984954953,12.71084835226122,49.701964644787964,11.566489892729878,0.0,0.0,28.58369907727774,88.3624919930717,13.213763929025836,23.80116485057091,0.0,0.0,0.0,0.0,0.0,0.0,97.8303276698604,19.06280027574374,28.58369907727774,45.95158251401129,23.80116485057091,0.0,0.0,0.0,173.98,72.23789929324475,40.22823873718787,0.0,36.37860633070114,6.4208216229260096,18.414747775921285,0.0,12.152040213667762,12.999757306524504,6.923737199690624,9.473725907600098,10.788628329114163,0.0,25.443925378962046,62.77833207668405,-2.0992884078689764,-0.7376152715836304,0.0,-0.6026503268980841,2.6786682215904314,0.0,0.7777777777777778,37,6,10,4,1,5,0,0,0,10,6,10,5,3,1,4,5,-0.6181999999999992,127.68180000000008,0,6,5,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,5,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12CC(C3C(C1CCC2(C(=O)COC4C(C(C(C(O4)CO)O)O)O)O)CCC5=CC(=O)C=CC35C)O