diff --git "a/data.csv" "b/data.csv"
--- "a/data.csv"
+++ "b/data.csv"
@@ -1,221 +1,267 @@
 ,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
-0,4.8657407407407405,4.8657407407407405,0.0,0.0,0.2759140250382874,242.32300000000004,238.29100000000003,241.89403730799998,52,0,1.0,-0.4306623073912184,1.0,0.4306623073912184,1.0,1.2727272727272727,1.4545454545454546,,,,,,,,,1.6286737757853125,-3.199999663000036e-07,115.26046567326584,7.276020881938894,6.455455014692411,13.721441338403315,4.125897657686229,2.1009536313038994,3.733946793159352,1.236816215683037,3.7248500873956214,0.4398264056274474,0.911230926418479,0.21769770297464958,0.5510310363079828,2.58,65.1469510314125,19.199491068142265,12.580000000000002,19.12834520568786,132.80211566716332,54.43018813591942,0.0,0.0,0.0,0.0,59.11457206521587,0.0,0.0,0.0,8.393198605144809,0.0,0.0,0.0,13.213763929025836,63.851435019015916,58.08652378726418,0.0,0.0,0.0,0.0,13.213763929025836,0.0,0.0,0.0,59.11457206521587,0.0,0.0,24.43574688609339,21.606962534170645,29.994441249826032,0.0,0.0,0.0,0.0,0.0,0.0,9.23,0.0,0.0,0.0,59.11457206521587,21.606962534170645,0.0,0.0,0.0,0.0,49.69332518211937,4.736862953800049,5.673611111111111,18.240185185185183,0.0,0.0,0.0,0.0,0.0,0.0,0.5862037037037038,0.0,0.5,11,0,1,0,0,0,0,0,0,5,0,7,4,0,0,0,0,-5.240399999999999,50.74500000000001,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(=S)[S-])OCC(=S)[S-].[Na+].[Na+]
-1,11.810282816830437,11.810282816830437,0.35250283446712016,-0.3666378495842777,0.7295914292080605,254.28900000000002,240.17699999999996,254.105527688,96,0,0.3564384480886849,-0.460980266351301,0.460980266351301,0.3564384480886849,1.263157894736842,2.1052631578947367,2.9473684210526314,16.533204535778868,10.1490048112974,2.1130310299485626,-2.0163829480434172,2.2458158285046355,-2.0713666548093945,6.080846010310866,0.049825326600904586,2.8206779494268783,2.0866989743734745,746.0749029388663,13.242276208189782,10.642025353938536,10.642025353938536,9.292024997884274,6.3292115667164275,6.3292115667164275,4.4216301103574835,4.4216301103574835,3.0369541554547657,3.0369541554547657,2.130220393678398,2.130220393678398,-2.3599999999999994,39723.60756177873,11.71480336716462,4.723353623894165,2.053838354521441,109.95837637206527,9.720841474747257,5.693927994848461,0.0,0.0,0.0,5.969305287951849,0.0,9.77851570501903,0.0,0.0,25.122838405075452,18.55355575984923,16.289149146545853,18.320426253742255,9.53140013787187,27.775155152113967,0.0,9.967957041894417,0.0,13.344558822616634,6.606881964512918,42.222606908769585,0.0,0.0,0.0,0.0,0.0,0.0,22.54414429435918,4.736862953800049,0.0,23.833024001536916,36.52867891392113,0.0,21.805849864162113,0.0,54.98,0.0,4.794537184071822,0.0,5.969305287951849,12.300809959361379,28.226671487088126,0.0,12.263210640074686,31.18920547353706,9.967957041894417,4.736862953800049,5.1031344482237335,0.0,19.232140495086924,2.0819351799361723,2.316963078441253,-0.3666378495842777,9.762479185927509,2.485061572659877,2.3849238893088103,0.0,0.2,19,1,4,0,0,0,1,2,3,3,1,4,3,0,0,0,3,3.2829000000000015,74.17320000000004,0,0,0,0,0,2,1,0,0,0,1,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
-2,11.396761143629067,11.396761143629067,0.21975825669774074,-1.097037037037037,0.4164928808312877,427.4970000000001,398.2650000000002,427.19948764799994,166,0,0.3373417667481618,-0.4780723669775944,0.4780723669775944,0.3373417667481618,1.032258064516129,1.6451612903225807,2.129032258064516,16.523376045407204,10.04269058436247,2.101177438902615,-2.1735712238842337,2.118947149157849,-2.3158432583509674,5.932217980689225,-0.13125171443790073,2.767407195625539,5.1217384972685e-07,845.398076492626,23.225403871315223,17.9471874146936,17.9471874146936,14.722453108210818,9.777588869474092,9.777588869474092,6.910627844652505,6.910627844652505,4.221548239082714,4.221548239082714,2.614980775856419,2.614980775856419,-3.2899999999999996,4334866.631227844,25.74608805485385,13.84517153842275,10.883611633405165,181.9204720373035,20.26670634748779,0.0,5.783244946364939,0.0,0.0,11.938610575903699,4.794537184071822,9.589074368143644,0.0,0.0,42.46456947923127,49.60395324945834,18.662617341894418,18.777215420722833,29.333529295696927,17.72185552226864,0.0,5.316788604006331,0.0,32.41410323920353,13.65455394719011,83.43969830491325,0.0,0.0,5.316788604006331,0.0,0.0,0.0,47.631305088288116,20.7467589448697,0.0,41.436332446292354,66.74934382982225,0.0,0.0,0.0,112.92999999999999,12.073271675700152,19.49013894705617,0.0,17.794391063464747,12.10820789760957,29.69976481998776,14.033534740968157,12.13273413692322,42.46456947923127,16.977388757497003,5.106527394840706,4.685109739666329,0.0,31.059538921406848,21.40581815615272,2.5952286757801044,-1.6793454765519849,17.23420975373006,2.119004018184664,3.8718212255951254,1.375281652702808,0.2916666666666667,31,3,7,0,0,0,2,0,2,6,3,7,9,0,0,0,2,2.943600000000001,117.8088000000001,1,1,1,0,0,0,0,0,1,1,3,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CC1=CC=C(C=C1)C(=O)OC)NCC(C2=CC=CC=C2)O.CC(=O)C=CC(=O)O
-3,12.064646449246467,12.064646449246467,0.003325958469807322,-1.1618064197971447,0.2623302660896447,363.4360000000002,338.2360000000001,363.14640651999997,138,0,0.3259665653562356,-0.4800864464024029,0.4800864464024029,0.3259665653562356,1.0833333333333333,1.6666666666666667,2.0833333333333335,32.11686773727864,10.042395578801571,2.2729070990974853,-2.219156225826236,2.0379218528155145,-2.534284157242445,7.798560813126889,-0.14309995053181762,2.4835740871527268,4.471597705038937,471.42613211542664,18.861442840636293,13.689812419049648,14.584239610049563,11.094330570473556,7.514730791985506,8.147186324019183,5.708147053459244,6.073295425129354,3.3009269394754446,3.6660753111455553,1.8340209807087422,2.0911307657937908,-1.81,79901.54553187752,22.19,10.869597008139545,8.157555597150475,145.31273614718305,26.58029947485626,18.12552248744388,0.0,11.814359458703011,0.0,11.938610575903699,14.383611552215466,4.794537184071822,12.628789148012991,0.0,13.847474399381248,18.75954929201341,12.1736752296728,0.0,29.3912035259687,36.3817591826197,0.0,10.633577208012662,11.651573523323577,51.23546175560317,5.752853606746789,0.0,0.0,0.0,16.367244685174846,0.0,0.0,12.628789148012991,57.84440091847878,19.178148736287287,5.917906046161393,33.10993926815928,0.0,0.0,0.0,0.0,158.82,41.878492522050585,19.178148736287287,0.0,30.93322452168621,0.0,0.0,0.0,13.847474399381248,0.0,23.26236635602565,15.946722266843597,0.0,3.9854208390537456,45.510021405341774,22.507150057771693,5.32661512991003,-3.7238899578288995,-3.079563078071076,0.3928195193621784,3.303648306682772,0.0,0.7142857142857143,24,6,9,0,0,0,0,0,0,6,6,10,11,0,0,0,0,-0.7913999999999977,89.65040000000003,2,0,0,0,0,0,0,0,2,2,4,2,0,0,0,0,2,1,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
-4,12.495640353363568,12.495640353363568,0.24362292139077946,-2.0108371126228266,0.601448568983368,319.35699999999997,298.189,319.141972772,124,0,0.34509379509739435,-0.45979007337247013,0.45979007337247013,0.34509379509739435,1.3043478260869565,1.9130434782608696,2.4782608695652173,16.60697042975159,9.938259813211872,2.626418191032525,-2.3837054391289247,2.4769690800712976,-2.4964891745497075,5.810438614031498,-0.1806640815603087,3.3268223385352838,1.4742242333002613,590.2611068962285,16.189869965382485,12.961208693347368,12.961208693347368,11.041860550653997,8.016031165383191,8.016031165383191,6.748613219981673,6.748613219981673,5.466503496024319,5.466503496024319,4.033157484956504,4.033157484956504,-1.4699999999999998,376782.5907731521,15.080885136281623,5.274671505224205,2.2860432418037098,134.1651866509249,19.68678069728151,18.31189916324491,0.0,5.601050810983688,0.0,5.969305287951849,4.899909730850478,4.794537184071822,0.0,0.0,30.33183534230805,12.611123474374185,24.925324904147942,6.606881964512918,24.481317881353327,5.969305287951849,0.0,4.899909730850478,0.0,48.83827487837653,13.654553947190108,35.89528683400505,0.0,0.0,0.0,0.0,0.0,0.0,65.13240457721467,19.869313902655605,0.0,18.405094737549014,30.33183534230805,0.0,0.0,0.0,82.53,18.177238063448456,15.007591973753234,0.0,30.395580821540825,18.405094737549014,0.0,0.0,30.33183534230805,0.0,11.947581713527669,9.473725907600098,11.198453958367605,0.0,14.799812295288486,20.158091983707063,-1.6686334194171488,-0.7826436130007555,8.976850527885881,1.6924598671730693,-0.704674902368355,2.0802833023641556,0.5882352941176471,23,2,6,0,3,3,1,0,1,6,2,6,4,0,3,3,4,0.022099999999999898,80.53860000000003,0,2,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,5,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O
-5,10.329443342151674,10.329443342151674,0.26928162764697783,-1.0479261148904009,0.7167361385878562,339.42100000000005,318.25300000000004,339.136510532,126,0,0.16713849511282663,-0.3874830172717425,0.3874830172717425,0.16713849511282663,1.3043478260869565,2.0869565217391304,2.8260869565217392,32.16649269176679,10.136217272710255,2.4363957410653745,-2.160617189128551,2.32957031017193,-2.322928530470366,7.988435833474519,-0.028855556535407178,3.0424471413204794,1.7831050527638213,679.476532864484,16.560113453385565,13.03279386981758,13.849290450745306,10.986071002992368,7.510446463112495,8.665147001491745,6.060549510596962,7.135464467727494,3.731740263398608,5.198344304074132,2.572829120259394,3.6883690407166063,-1.4200000000000002,210509.9601551053,16.438212095902205,6.598128472848266,3.138252723096747,137.6348048339984,20.683585220643646,24.051953567877412,17.692941169337626,0.0,0.0,0.0,4.567099647791355,14.951935562841626,11.761884949391115,0.0,13.847474399381248,11.670759652908181,5.752853606746789,12.431286462512844,14.94991774348146,28.743625665610132,0.0,19.51903521063298,5.917906046161393,38.38727473336102,17.23937469065576,12.654640149529083,0.0,0.0,5.733667477162185,5.817862777835028,0.0,11.761884949391115,59.549696377052875,4.736862953800049,5.917906046161393,20.07537557011612,12.654640149529083,0.0,11.16387793838399,0.0,119.31,24.53980033397978,10.213054789681411,0.0,5.817862777835028,22.834637591292168,5.752853606746789,12.654640149529083,16.32898459718247,0.0,28.79940996222287,10.470530430962235,7.452678571428571,1.703136574074074,12.20348501010589,20.568521038044846,6.698745198296481,2.4344907656843984,0.0,-0.33550472992482483,4.274447572290563,0.0,0.6428571428571429,23,4,8,0,1,1,0,2,2,9,3,9,5,0,1,1,3,0.4168999999999999,87.82200000000005,0,2,2,1,0,4,0,0,0,0,0,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(C)CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
-6,10.835248101989277,10.835248101989277,0.17569449878016363,-1.0190406429489218,0.5216334715000567,525.0800000000002,511.9760000000001,524.893403896,116,0,0.32031551237641603,-0.5079622287383845,0.5079622287383845,0.32031551237641603,1.1818181818181819,1.7272727272727273,2.227272727272727,126.91372265247168,10.06968694230327,2.1541542827892446,-2.1308500498299803,2.331859758993428,-2.3179218687218017,14.1137181253813,-0.13799896264859463,2.444045808797488,2.2269373098449203,665.4369570809503,16.275656403009393,11.292761652649652,15.607758235002297,10.363081100704113,6.297428396615434,8.454926687791756,4.633407606566249,6.957788971341218,2.8875156964246704,4.4901038733378735,1.801007790637267,3.918309421466222,-1.0699999999999994,67074.39317663826,17.286479774700794,7.465324438055583,4.462236432990774,154.31042544179348,20.683585220643646,17.54086449571577,5.749511833283905,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,0.0,93.56421677952878,0.0,7.140364542130793,19.744454927553285,51.15104654208796,0.0,0.0,5.733667477162185,12.462662452073971,0.0,49.10201844459745,0.0,17.248535499851716,10.470530430962235,0.0,17.248535499851716,45.181741254136114,22.22420090678122,11.21535880699783,7.140364542130793,5.563451491696996,36.39820241076966,0.0,0.0,0.0,92.78,12.011146117099809,9.901064578912528,0.0,12.170333456209914,11.49902366656781,12.703816033827788,0.0,24.26546827384644,12.13273413692322,45.181741254136114,15.577057825802939,7.5604469009826145,4.283589934492316,10.835248101989277,18.158609262256654,6.413914989468984,0.46513124728164956,9.258351315359322,0.26470824816917893,0.0,0.0,0.13333333333333333,22,4,5,0,0,0,2,0,2,4,3,7,5,0,0,0,2,3.3481000000000005,99.37200000000001,1,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
-7,12.8607492260995,12.8607492260995,0.06193541614176601,-1.8607646252703283,0.3222397048613608,508.4350000000002,488.2750000000004,508.1005614599998,190,0,0.3396754389930555,-0.5078223799058899,0.5078223799058899,0.3396754389930555,0.8648648648648649,1.5675675675675675,2.324324324324324,16.708794466177523,9.774551152970252,2.536108756939492,-2.3873463775662596,2.5655315464525006,-2.6070639290423356,5.9660737796830805,-0.2706962264048508,3.16486706134485,1.4285638849720887,1435.7703605843392,26.059748974456056,18.845811758127354,18.845811758127354,17.701251616590767,11.283212543094454,11.283212543094454,8.909719871834529,8.909719871834529,6.734060726197178,6.734060726197178,5.001870963633699,5.001870963633699,-4.159999999999999,282083373.2092467,23.251287763320807,8.18132013740571,3.361297454139301,208.1960288653053,44.480088789403716,41.309946496380526,11.70501719873199,6.290026729335213,0.0,11.938610575903699,0.0,9.589074368143644,0.0,0.0,18.19910120538483,30.33183534230805,28.823088612014207,5.563451491696996,54.06916315754736,11.938610575903699,0.0,0.0,0.0,36.30694309131211,0.0,82.9174766514041,0.0,22.99804733313562,9.473725907600098,0.0,22.99804733313562,0.0,68.17713983043564,19.86931390265561,0.0,27.048343150859804,60.6636706846161,0.0,0.0,0.0,172.21,48.2455536672158,35.12171134234717,0.0,22.99804733313562,22.253805966787983,0.0,24.26546827384644,36.39820241076966,0.0,0.0,18.947451815200196,22.859423514004362,0.0,24.267288435180195,49.6405352966402,0.5361971964559318,-1.663627980607561,15.848958564030402,-8.9054416923702,0.0,0.0,0.23076923076923078,37,5,11,0,3,3,3,0,3,10,5,11,3,0,1,1,6,1.2312000000000016,121.30750000000002,1,3,3,0,0,0,0,1,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,6,0,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O
-8,12.559830422169888,12.559830422169888,0.029420115268329328,-0.029420115268329328,0.7395999357304238,339.4390000000001,314.23900000000003,339.19467704,132,0,0.31944734589712,-0.45909834471829547,0.45909834471829547,0.31944734589712,1.12,1.92,2.8,16.3416040967864,9.75519750481402,2.493164683931997,-2.54361649380969,2.471913433483427,-2.63181983019028,5.824141961964498,-0.018465987859583196,3.0261358806934973,1.5451685181877366,844.578887042534,17.181433796945207,14.994636181681566,14.994636181681566,12.088954061451616,9.322989464364719,9.322989464364719,7.9344044106724185,7.9344044106724185,6.797209842943149,6.797209842943149,5.154765201432887,5.154765201432887,-2.01,1035607.2472268093,15.261023491883773,5.242219677501723,2.0804522080059624,147.71023193813448,14.216970398754302,11.343267560516685,0.0,0.0,0.0,6.031114512338072,4.899909730850478,4.794537184071822,0.0,0.0,18.19910120538483,31.749653560165648,50.21821414163724,6.041840829147961,9.211688121125169,17.000358868445108,0.0,14.699729192551434,0.0,37.26405257323535,33.729613183092106,35.589167184417875,0.0,0.0,0.0,4.794537184071822,0.0,0.0,59.99938214036495,6.4208216229260096,0.0,36.62800460849743,28.682619210899787,0.0,10.969244356107037,0.0,39.93,0.0,4.794537184071822,0.0,11.570039764721418,6.041840829147961,56.66082326995845,10.949675706161791,0.0,29.961530495516946,23.099010936235306,4.417150937053347,6.321621315192743,0.0,18.965073661440904,1.2681314300411524,2.3572363945578236,1.1447241118669693,8.83303564400967,4.1567853993449235,2.9863142479213907,3.883744462291089,0.55,25,0,5,0,3,3,1,1,2,3,0,5,0,0,2,2,5,3.251900000000002,96.60300000000007,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,5,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,CN1CCC2(CCN3CCC4=C(C3C2)OC5=CC=CC=C45)N(C1=O)C
-9,10.909291816263543,10.909291816263543,2.3249959057697156,-5.433636188271605,0.18890144179627963,420.093,404.9730000000001,419.96237966999985,144,0,0.4695388617773517,-0.38746765779460407,0.4695388617773517,0.38746765779460407,0.5,0.75,1.0833333333333333,31.207541781304048,9.849054632954667,2.5579049425158784,-2.438769879425759,2.486114268301759,-2.6459270137858297,7.464700073752277,-0.21196121171243343,2.3241790058550835,3.231135872465709,573.7584634577821,19.0854219586974,11.280154503920432,13.963436076920178,10.517455850740289,5.777148565438366,10.368038795459027,4.65358292848696,8.22950016484708,2.79721396597263,4.351395024009251,2.0113637619611757,3.701453665639832,0.20999999999999996,46785.72338786283,22.25130524576622,7.446952315239497,6.498845478615823,132.69570192799338,44.68005180103697,36.62379832648981,0.0,0.0,0.0,23.46809136939651,13.571241485135452,13.695144854793988,0.0,0.0,0.0,0.0,0.0,0.0,71.9464381409664,23.46809136939651,0.0,0.0,0.0,36.62379832648981,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.46809136939651,81.30385012752679,27.26638633992944,0.0,0.0,0.0,0.0,0.0,0.0,260.96999999999997,60.09188969588633,29.0147270393161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.571241485135452,29.36046961651485,44.724776295806386,0.0,52.400082322023465,29.32146746661628,0.0,0.0,0.0,-14.34943216175359,0.0,-16.18022725602587,1.0,24,9,15,1,0,1,0,0,0,9,9,18,6,1,0,1,1,-3.4836000000000005,68.77170000000001,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
-10,13.072500157470396,13.072500157470396,0.07473090246878922,-1.0676459496792285,0.15223862732884064,425.49000000000024,394.2420000000002,425.23866709199996,168,0,0.32591584610911356,-0.4797121297099124,0.4797121297099124,0.32591584610911356,1.0666666666666667,1.7,2.3,16.36904054621976,10.073954239239002,2.393482483948515,-2.2938333924699363,2.2104226253389254,-2.5536664419895745,5.9369437031517736,-0.149427304821436,3.3796015354675806,2.1093771284962837,694.412738348252,22.258784066134826,16.95701697085852,16.95701697085852,14.256126613022033,10.144602209490083,10.144602209490083,7.487168207154513,7.487168207154513,5.431230837957572,5.431230837957572,3.9713125719978217,3.9713125719978217,-2.8900000000000006,4391183.867063737,23.389534040748845,10.76278501373013,5.812892988847008,174.35645091879755,37.424137892034544,18.12552248744388,5.959554568743835,17.721539188054518,0.0,5.969305287951849,19.376016284851133,4.794537184071822,0.0,0.0,0.0,38.524929737556064,19.634269217737724,6.544756405912575,24.284676131127995,29.650399044750202,0.0,15.116608065707286,22.193407164122224,56.65045222499994,26.1790256236503,0.0,0.0,0.0,22.517791035492888,0.0,0.0,0.0,88.86129401238605,19.178148736287287,0.0,38.524929737556064,4.992404732635669,0.0,0.0,0.0,197.43999999999997,35.909187234098745,24.284676131127995,0.0,31.377068732846503,45.193620926455196,0.0,9.799819461700956,0.0,0.0,10.309193336642,17.201002431486554,0.0,0.0,55.99363820124917,12.107638450777639,16.04389098587338,-2.3627665228362096,-2.526491226643194,2.752024783627868,0.8253986612846846,0.0,0.7222222222222222,30,8,12,0,2,2,0,0,0,6,5,12,9,0,2,2,2,-2.449899999999994,108.00170000000004,1,0,0,0,0,0,0,0,1,1,4,3,0,0,1,3,1,3,0,0,2,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,C1CC(N(C1)C(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)O
-11,10.862844981631056,10.862844981631056,0.09650861887965045,-0.23276250098039397,0.8227460159027483,229.23899999999998,218.15099999999998,229.085126592,86,0,0.26686465725168995,-0.3263383491682896,0.3263383491682896,0.26686465725168995,1.2941176470588236,2.0,2.5294117647058822,16.150172893084157,10.104471234424214,2.077441921402692,-2.06281872505005,2.1051471888074165,-2.139615847397276,6.401463092980195,-0.11625273441497343,2.3042191464774335,2.158105448660286,515.0572082306046,12.25071237662706,9.30478189906232,9.30478189906232,8.147867045540842,5.143484271961826,5.143484271961826,3.611942097070853,3.611942097070853,2.2165224634663234,2.2165224634663234,1.4609977800724647,1.4609977800724647,-2.3,7926.513863882371,11.193326301269828,4.692546029858353,2.8393965086526665,98.2787760077632,5.316788604006331,6.544756405912575,0.0,5.907179729351506,5.907179729351506,0.0,14.581479100779312,4.992404732635669,0.0,0.0,12.13273413692322,12.13273413692322,18.17457496607118,11.926285582306019,9.589074368143644,29.428031315692593,0.0,0.0,9.984809465271338,6.923737199690624,11.861545009918906,29.828919765543436,0.0,0.0,5.316788604006331,5.687386274683562,0.0,0.0,30.285401446921604,9.589074368143644,0.0,12.487188691387619,34.25027773911778,0.0,0.0,0.0,70.89,0.0,9.589074368143644,0.0,18.359115864615585,5.711685002770702,11.250837766380558,13.13833777922594,12.13273413692322,12.13273413692322,15.30159806927767,0.0,0.0,0.0,29.501065136479546,2.675415380658436,2.277779299991602,-0.34395126148102273,7.213181216931217,1.4575814121945074,1.552262148559046,0.0,0.16666666666666666,17,1,5,0,1,1,1,0,1,3,1,5,2,0,0,0,2,1.0451,65.6487,0,0,0,0,0,0,0,0,0,0,2,2,0,0,2,2,1,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)NC1=CC=C(C=C1)C2=NCC(=O)N=C2
-12,11.87846471283657,11.87846471283657,0.4156933946418073,-1.363531424962529,0.36302812776745697,510.2920000000001,491.14000000000016,510.05125108799996,152,0,0.25130867339238283,-0.3869409415745387,0.3869409415745387,0.25130867339238283,1.2758620689655173,2.103448275862069,2.8620689655172415,126.91270446465359,10.111018715986118,2.4706248654042837,-2.160266822514072,2.3198406149908357,-2.4084058449861994,14.111918371735705,-0.13660679622503877,3.2757438795131386,1.5975865322294664,1044.118170830366,20.543241116511005,15.358352100019511,17.51585039119583,13.99040230064194,8.8834794425849,9.962228588173062,6.572485103518799,7.818117322705607,4.72501934665553,5.3960104499816195,3.2484682504890694,3.856063891881091,-2.3499999999999996,5505365.848128239,19.944472613316115,8.179989017607255,3.774709183582858,179.02209867719472,25.583494951494117,18.535252850261145,29.31360827470219,0.0,5.907179729351506,0.0,9.361636831863176,14.951935562841626,0.0,0.0,12.13273413692322,40.28705625568827,17.16261065965516,6.3273200747645415,19.74445492755328,45.47979107263858,0.0,24.83582381463931,0.0,31.084556739892356,12.36446058668352,46.05374218613791,0.0,0.0,10.633577208012662,5.817862777835028,0.0,22.590870627068057,60.998840875587995,16.076156543784446,3.5701822710653963,11.791352662431866,36.920108423375524,0.0,11.16387793838399,0.0,134.42,30.446980063331285,15.007591973753234,0.0,0.0,23.526497122131595,9.133633762762392,24.269411779997625,0.0,18.19910120538483,54.24275046638395,4.736862953800049,8.228114228907483,2.255616874438595,24.71961721209563,26.214045591015022,1.9999493359197198,0.015225375233006488,8.070293071977993,-2.035134740643901,0.5514165600986848,1.4341898242910947,0.3333333333333333,29,4,10,0,1,1,1,2,3,9,4,11,5,0,1,1,4,0.4081999999999993,111.79900000000002,0,2,2,0,0,4,0,0,0,0,1,1,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)O)O
-13,10.32198412688787,10.32198412688787,0.08066099044454011,-0.7066290167860991,0.2813972815924836,418.6620000000002,372.29400000000015,418.3446953319999,172,0,0.12934545148785476,-0.3930016049561901,0.3930016049561901,0.12934545148785476,1.0,1.7666666666666666,2.466666666666667,17.117642761277395,9.446717856442815,2.6404645882239635,-2.6152860099141333,2.6771733461062404,-2.6126811019823837,5.248072069277582,-0.36075960711730753,3.0515763356421477,1.5499423585941916,644.0194362953911,21.7338400397525,20.069895716035887,20.069895716035887,14.166286538406762,12.866713438455806,12.866713438455806,12.474690647219699,12.474690647219699,10.605305765472655,10.605305765472655,8.790579985785724,8.790579985785724,-0.37999999999999995,5186648.337790204,22.801131517979556,8.193717331418268,3.4226810509625762,184.14612640547742,5.106527394840706,5.601050810983688,0.0,0.0,0.0,0.0,5.257235394296768,4.887570953256112,0.0,0.0,66.0331910808989,79.4473564839212,11.83581209232279,6.103966387748303,15.251333742393584,0.0,0.0,0.0,46.33741721576192,110.53191942644523,0.0,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,22.068779987869465,4.887570953256112,46.33741721576192,98.82690222771323,12.152040213667762,0.0,0.0,0.0,49.69,5.601050810983688,10.363762789137475,0.0,11.518956857145081,23.671624184645577,36.51326743049759,44.94575136048208,0.0,0.0,46.77072621212088,4.887570953256112,0.0,0.0,5.217699411145479,20.284164286740754,-0.33553751919838926,4.393876581705505,0.0,15.874371658310949,12.148758914629033,0.0,0.9259259259259259,30,2,3,4,0,4,0,0,0,3,2,3,6,3,0,3,4,6.856800000000009,121.9376000000001,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4(C3(CCC(C4)O)C)OO)C
-14,11.683516194688565,11.683516194688565,0.07699919527768762,-0.7223201204392586,0.513053033298936,354.41,332.23400000000004,354.16919056399996,136,0,0.31877941824839695,-0.48945536844291315,0.48945536844291315,0.31877941824839695,1.1153846153846154,1.8461538461538463,2.6153846153846154,16.489682171355927,10.197042368544718,2.073645567747484,-2.1394663037165738,2.1596128628896585,-2.3795292297586297,5.885838736932813,0.10633917014374042,2.6672640405154264,1.5637995719288216,731.0641338311369,18.61467340730599,14.312853588570094,14.312853588570094,12.685871848001627,8.29391973697595,8.29391973697595,5.523840946147953,5.523840946147953,3.4376886286712973,3.4376886286712973,2.1596388848789525,2.1596388848789525,-3.0799999999999996,749319.8214300798,19.247457187279785,10.716198061139869,6.807566278149764,152.15455944037677,25.793756160659747,24.529581498337397,0.0,0.0,0.0,6.031114512338072,0.0,4.794537184071822,5.261891554738487,0.0,30.33183534230805,24.26546827384644,25.32165549242129,5.563451491696996,14.637927532712576,11.718500787021634,5.261891554738487,10.633577208012662,0.0,6.103966387748303,31.557939786256977,60.160755107851486,0.0,11.818733146076179,20.687228765819043,10.481923458755384,5.749511833283905,0.0,43.48275947717772,0.0,11.33111286753076,5.563451491696996,54.59730361615449,0.0,0.0,0.0,106.41000000000001,6.103966387748303,9.901064578912528,0.0,12.63799647685099,30.947232542718623,5.687386274683562,0.0,36.39820241076966,24.268322518177104,15.950365812018994,9.998754508538536,5.459214460385859,0.0,11.683516194688565,27.350345429959596,1.15691493833378,0.4521293625419016,17.798888167136923,-0.7223201204392586,1.321311567392639,0.0,0.2631578947368421,26,4,7,0,0,0,2,0,2,5,4,7,9,0,0,0,2,1.7092799999999992,98.99190000000004,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O
-15,13.279447057021462,13.279447057021462,0.07800443152885839,-0.9787839140477128,0.06907756308913728,538.6090000000003,504.33700000000033,538.2652161880001,208,0,0.2690750388201685,-0.37367100510206,0.37367100510206,0.2690750388201685,1.0512820512820513,1.7435897435897436,2.358974358974359,16.62829335831698,10.036308925333506,2.296185464403872,-2.2287836989283916,2.1738796586433007,-2.5469055683303248,6.020124799658097,-0.3844303305834673,3.458423608786027,1.7261205307501761,1162.6302147863619,28.200095366003378,21.46831988027983,21.46831988027983,18.72325444601025,12.714265705788218,12.714265705788218,9.203058965304782,9.203058965304782,6.2196344011874976,6.2196344011874976,4.1883088109007645,4.1883088109007645,-4.5200000000000005,442475917.9771919,29.042132098337945,14.426404612823807,9.378059352315447,225.50395041053312,27.417700766343362,12.083681658295921,5.959554568743835,17.721539188054518,5.687386274683562,0.0,34.80712315762304,0.0,0.0,0.0,30.33183534230805,49.92422852623683,30.785698440445366,10.965151877965631,19.306922601033136,35.05586630616548,0.0,15.950365812018994,16.459739686960038,50.22963060207394,18.406301415831482,70.27507337661706,0.0,0.0,32.7344893703497,11.374772549367124,0.0,0.0,59.819440104885054,20.804433175141472,10.114318268765572,31.246737983401033,59.589708348790154,0.0,0.0,0.0,206.87,28.821352165816602,24.49792982098104,0.0,42.982361053691456,18.52902952053558,18.52902952053558,24.26546827384644,0.0,30.33183534230805,26.259559148660994,11.46733495432437,0.0,0.0,53.67049996589954,22.304097317380606,11.925970731353857,-1.63532142291428,12.504490794332282,2.4058132993401298,0.9911159812745314,0.0,0.38461538461538464,39,8,13,0,1,1,2,0,2,8,6,13,13,0,1,1,3,0.5512000000000028,146.66899999999995,0,0,0,0,0,0,0,0,0,0,3,3,0,0,1,2,4,2,0,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,C1CC(NC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(=O)C(CCCN=C(N)N)NC3=CC=C(C=C3)[N+](=O)[O-]
-16,10.44612496850592,10.44612496850592,1.0667208364827414,-4.969759070294785,0.24701675975382936,216.082,207.00999999999996,216.003503878,78,0,0.4715278642455331,-0.38847354788866273,0.4715278642455331,0.38847354788866273,1.3846153846153846,1.8461538461538463,2.1538461538461537,31.20446237801941,10.22265256729406,2.298336051554857,-2.156922919122758,2.3706905350133773,-2.3641674430767905,7.458496059331599,-0.1532062162294933,1.9814524504000557,4.1911374577499965,220.1839163704497,10.646264369941973,6.269833763957138,7.1642609549570535,5.775874226943092,3.013162181330139,4.543458924670361,2.0558134591626556,3.247785871282698,1.001135323962231,1.4917604569092737,0.4508860154919336,0.8475512153396246,-0.33999999999999997,382.42032292721075,12.66,4.773786210762816,5.062731118634478,72.62992413602518,25.106405390027064,6.606881964512918,18.177238063448456,0.0,0.0,7.822697123132171,9.318284345783638,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,38.98973802074204,13.605942069497111,0.0,0.0,0.0,12.393993117083514,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,49.890525417988435,13.883332630714968,0.0,0.0,0.0,0.0,0.0,0.0,144.52,32.606817151093544,9.35958546900315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5237471617118175,25.106405390027064,13.64703656462585,0.0,26.716945074326027,25.562259070294786,0.0,-1.2074537037037032,0.0,-4.543418209876543,-1.0667208364827414,-4.969759070294785,0.75,13,5,8,0,0,0,0,0,0,6,5,9,5,0,0,0,0,-2.6636000000000006,37.2355,0,3,3,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(=O)C(C(O)OP(=O)(O)O)O)O
-17,6.339629274084217,6.339629274084217,0.08259595196103064,0.08259595196103064,0.3776774993792178,526.3390000000002,498.11500000000024,524.1068076160001,176,0,0.12122931272596607,-0.3463827137730153,0.3463827137730153,0.12122931272596607,0.6363636363636364,1.0303030303030303,1.393939393939394,35.500448455546646,10.230111831168283,2.3358095901648923,-2.2907120336711513,2.4603370144549013,-2.4123423918265927,6.427371567823659,0.6938316635997628,3.2406026430258907,1.6879551977187388,1038.071139455623,23.861078361706785,19.24794155229994,22.271657336373753,15.853304267998784,11.30538191217951,12.817239804216415,7.8939890440409615,9.522789551003381,6.269521042235643,7.713821174608182,4.7981593335443655,5.4297751286060585,-1.7199999999999998,28798380.16947333,24.40601419567594,9.871928076499035,4.161916016640595,216.09427602963015,19.599638923401912,11.986749708176927,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.47977966776394,64.1124572862767,26.1790256236503,42.840078353699546,0.0,69.15330465966431,0.0,0.0,0.0,33.86072441089702,45.77866454705221,68.40503594535578,0.0,0.0,19.599638923401912,22.74954509873425,0.0,46.40375956093006,32.34480123578483,0.0,0.0,27.694948798762496,48.31450269039048,20.090533254965305,0.0,0.0,12.96,0.0,0.0,0.0,6.165775612134527,20.090533254965305,54.74954481842694,0.0,0.0,24.26546827384644,65.52264804266605,46.40375956093006,0.0,25.34666524448501,9.217613763901642,2.2959497868119803,4.38018980431679,1.1085928445452256,7.843414511651691,6.617015131155342,11.968336690910089,0.0,0.36,33,0,4,0,2,2,2,0,2,4,0,8,6,0,0,0,4,8.056500000000005,146.0149999999998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,2,0,0,0,0,0,0,2,0,0,4,0,0,0,0,2,0,2,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN1C(N(C2=CC(=C(C=C21)Cl)Cl)CC)C=CC=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC
-18,12.4051928154655,12.4051928154655,0.026141109919589844,-6.591228096967889,0.047013425289244466,996.3490000000003,966.1089999999998,995.98092624,340,0,0.4895621846777133,-0.3874194759592037,0.4895621846777133,0.3874194759592037,0.5081967213114754,0.819672131147541,1.1475409836065573,31.326751274456996,10.128372712278333,2.515091294309526,-2.2165558950868585,2.750006455120899,-2.332402164655748,7.720471412905348,-0.05029595715567517,3.860552142627422,0.9911617944111477,2410.0449404098886,45.08684671195149,29.353967979984784,34.72053112598428,28.08888503541778,15.803980344380133,24.776651034442104,12.069605509542823,21.474658877087624,7.832584140692086,17.037823973417925,5.3998968105187775,13.213635846268897,-2.680000000000001,5641952885460.156,47.79121440734207,17.366424438560962,11.16939763270821,335.58742695523546,70.72764005780215,60.31183991125141,35.38588233867525,0.0,0.0,46.93618273879303,18.181693619006346,57.294160835271235,21.553156848117933,0.0,0.0,0.0,0.0,25.868404078554917,117.25124598460735,80.89966417123108,0.0,39.038070421265964,0.0,49.07960066795955,24.681098883350206,25.309280299058166,0.0,0.0,11.46733495432437,11.635725555670057,0.0,46.93618273879303,138.66221187265924,67.46466678872963,0.0,12.45580234146974,25.309280299058166,0.0,22.327755876767977,0.0,527.0300000000001,109.22954733577842,77.17686890546565,0.0,33.96348143243804,0.0,34.44347959464088,0.0,0.0,0.0,60.504522297224824,20.94106086192447,114.26863864915713,0.0,82.20215638763212,41.774367521072655,11.60882829210088,-0.11716321242900096,0.0,-9.402711354527701,-2.426891202550372,-37.9072250804557,0.5,61,14,35,0,2,2,0,4,4,29,12,41,18,0,2,2,6,-2.2123999999999997,187.59879999999993,0,4,4,2,0,8,0,0,0,0,0,0,0,0,0,8,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,2,0,0,0,0,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N
-19,11.91755205288821,11.91755205288821,0.005539589238980902,-5.512634484381407,0.10248472916698179,669.3230000000004,643.1150000000004,669.0485688819999,238,0,0.46960797027630063,-0.393566652859701,0.46960797027630063,0.393566652859701,0.8095238095238095,1.3571428571428572,1.9285714285714286,31.207546618141635,9.988161305537043,2.5586031144554626,-2.438186499693611,2.4890518753063837,-2.613210930045427,7.464483654380873,-0.31280999599706194,3.42444244111125,1.7077950303879155,1396.3219244532745,31.197941654890254,20.672068934822697,23.355350507822443,19.419965296156782,11.431346568942402,16.022236798963068,8.8292299412247,12.405147177584825,5.989571190800182,7.543752248836803,4.4431437764156385,6.118959290601039,-1.5600000000000005,813146329.4612368,33.33537356409552,12.441812796560638,7.557159872459815,233.01194232022888,64.62430813959928,54.57178550661891,23.98296789867284,0.0,0.0,23.46809136939651,18.138341132926808,28.647080417635614,0.0,0.0,0.0,0.0,0.0,19.541084003790377,86.15702700236653,40.44983208561553,0.0,19.51903521063298,0.0,55.2456926143082,18.94743140618802,12.654640149529083,0.0,0.0,5.733667477162185,5.817862777835028,0.0,23.46809136939651,126.43064238426913,41.47697520132959,0.0,6.22790117073487,12.654640149529083,0.0,11.16387793838399,0.0,358.28,91.92754791273055,58.37519665583095,0.0,16.98174071621902,0.0,17.22173979732044,0.0,0.0,0.0,23.99942988626526,24.46800350027415,66.60264976716711,0.0,68.13237131803746,30.609020452418463,5.844185293137598,-0.06235054913798055,0.0,-15.36596538143319,-2.0271981016919645,-16.316046131830813,0.6875,42,11,23,0,2,2,0,2,2,17,10,26,11,0,2,2,4,-3.8047999999999975,128.1091,0,3,3,1,0,4,0,0,0,0,0,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,3,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)N
-20,5.5380505165028975,5.5380505165028975,0.6036574074074073,0.6036574074074073,0.7698563618339553,275.43600000000004,246.20399999999995,275.224914548,112,0,0.1218328701567081,-0.4964673332477253,0.4964673332477253,0.1218328701567081,1.2,1.9,2.5,16.46582576339658,9.787186567238054,2.3075958594744175,-2.396166589920535,2.38189101425508,-2.419355223991105,5.4396906865679435,0.15803827025584394,2.469901184475942,2.237057703534065,423.42644078903425,14.535169427003234,13.484853919031238,13.484853919031238,9.723075312662978,8.122417773880928,8.122417773880928,5.958720209101255,5.958720209101255,4.637672905602134,4.637672905602134,3.734168380940149,3.734168380940149,-1.02,37559.78731232565,15.370380370360351,7.121658895670462,3.0059469730056647,123.6782562384373,4.736862953800049,5.749511833283905,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,32.903945735995094,61.88397540154619,6.041840829147961,7.109797541277533,4.736862953800049,0.0,0.0,4.899909730850478,0.0,58.41424496608526,20.199310353102682,29.32600418877882,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,31.141060913101125,6.4208216229260096,0.0,57.07848549740528,18.19910120538483,0.0,0.0,0.0,12.47,0.0,0.0,0.0,0.0,11.959746875309353,12.170333456209914,43.478880663997174,7.109797541277533,0.0,43.87022253530718,4.736862953800049,5.5380505165028975,0.0,2.7014710884353743,0.0,2.934725056689343,1.678039861006131,7.2240936004031235,4.898013668430336,9.407710642899135,1.7845622323003276,0.6666666666666666,20,0,2,1,0,1,1,0,1,2,0,2,6,0,0,0,2,4.235500000000004,85.67300000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCN(CCC)C1CCC2=C(C1C)C=CC=C2OC
-21,12.39130645313681,12.39130645313681,0.0,0.0,0.7660440129384395,295.85399999999987,269.64599999999996,295.170292132,112,0,0.16644219373578514,-0.3026180962740333,0.3026180962740333,0.16644219373578514,1.15,1.75,2.3,35.453000900281,9.965604281485813,2.1925996366740765,-2.281373468171259,2.149947039497425,-2.3533893642395594,5.973216703918827,0.08833803054185224,2.4734292397380258,1.9999985612510797e-06,409.50311001590353,13.664925939000156,12.600208990681649,13.416705571609375,9.202708600407233,7.559108514356487,7.559108514356487,5.67704350241846,5.67704350241846,4.075029430511609,4.075029430511609,2.801416502202054,2.801416502202054,-0.8600000000000001,25130.041075738343,17.192246603970744,8.431956768429334,4.604480752595959,128.514384247127,4.899909730850478,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,12.407033161179976,44.53376429615369,37.91542917230017,18.026113943770966,0.0,4.794537184071822,18.190278107544916,0.0,4.899909730850478,5.917906046161393,39.53076089108529,19.634269217737724,35.392371257240434,0.0,0.0,0.0,0.0,0.0,12.407033161179976,30.317423894953144,6.4208216229260096,5.917906046161393,49.0313794356251,24.26546827384644,0.0,0.0,0.0,20.310000000000002,0.0,4.794537184071822,0.0,24.10818415370631,0.0,31.618542332360732,24.825916360475023,0.0,12.13273413692322,30.880118267154945,0.0,0.0,0.0,14.828289477828168,0.0,2.1545768677203565,0.3877806122448977,8.100631141345428,4.937821432804471,7.424233801390013,0.0,0.5882352941176471,20,0,2,0,1,1,1,0,1,2,0,3,5,0,1,1,2,3.9755000000000043,86.85350000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.Cl
-22,12.45588996017349,12.45588996017349,0.23458383372479696,-0.45973606855506177,0.4663098206456563,390.43900000000014,368.2630000000002,390.157957184,148,0,0.35681183926850446,-0.48817926425599834,0.48817926425599834,0.35681183926850446,1.0,1.8275862068965518,2.586206896551724,16.533338837405612,10.049597776874451,2.2142124397156846,-2.112674662774989,2.3624473890173427,-2.1120664602055275,6.132057752205409,0.05144378553104791,3.129132178559612,1.8671025582618033,1151.939783239591,20.216967702877938,16.397679523621687,16.397679523621687,14.223876650462412,9.476041052788396,9.476041052788396,6.605500117052387,6.605500117052387,4.719894554898249,4.719894554898249,3.4869363824927695,3.4869363824927695,-3.379999999999999,6419877.77587747,18.95902345049056,8.324688601904358,3.665908505660907,167.97244526593622,19.194567382347355,12.356393797796823,5.693927994848461,0.0,0.0,5.969305287951849,0.0,9.77851570501903,0.0,0.0,36.39820241076966,24.619922828310838,23.44569746190412,30.444008935871437,19.005126045471968,27.775155152113967,0.0,9.967957041894417,0.0,20.137501128716462,13.716679505790452,71.54861109754842,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,29.653941835636715,22.687489836625936,0.0,28.539105362004896,54.727780119305955,0.0,21.805849864162113,0.0,73.44000000000001,5.969305287951849,4.794537184071822,0.0,18.907691923874296,12.170333456209914,33.11881318914301,0.0,20.230378312581234,48.53093654769288,9.967957041894417,14.210588861400147,16.73492436667664,0.0,20.155117744657858,1.7657354917275554,3.752171604816807,0.2726389261959251,15.837663723201345,1.6544864890400603,2.7345766259690185,1.5926850277147897,0.21739130434782608,29,1,6,0,0,0,2,2,4,5,1,6,7,0,0,0,4,4.618200000000003,111.04320000000003,0,0,0,0,0,2,1,0,0,0,1,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC=C3OCC4=CC=CC=C4
-23,11.731395108969513,11.731395108969513,0.1278822314049588,-0.9313001898928117,0.360189472819379,288.408,258.16799999999995,288.21693486009,118,0,0.3068579012990258,-0.4811254574030137,0.4811254574030137,0.3068579012990258,1.1,1.7,2.2,16.5451360838324,10.119227077866169,2.239701337080357,-2.2790244155200767,2.0957876732327807,-2.4337381730194996,5.710258397899363,-0.8728801539753156,2.247872048868039,4.082022665819993,296.7388636958036,15.596011838247808,13.353376581073514,13.353376581073514,9.242200722131876,7.460260189658824,7.460260189658824,6.346842587267874,6.346842587267874,2.9362156820646517,2.9362156820646517,2.066862134063123,2.066862134063123,-1.1,11185.411315167363,18.9,9.748896855513813,11.96072058453011,122.04906896797121,14.326421206335379,6.544756405912575,6.103966387748303,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,32.60702369139466,6.4208216229260096,6.4208216229260096,27.56383757095758,23.915495574479017,11.938610575903699,0.0,0.0,0.0,57.973454947921,27.687772353944144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,55.31990757013147,14.325937321943691,0.0,51.8694885601727,0.0,0.0,0.0,0.0,63.60000000000001,12.073271675700152,9.589074368143644,0.0,12.390126910877859,17.448608886533208,19.26246486877803,12.841643245852019,0.0,21.143015948031568,6.923737199690624,9.843390348640755,5.879658919123206,0.0,22.542484127339897,8.868562567124943,0.0,-1.2079682737930384,0.0,5.072332449980808,2.656135887513468,5.855460989377386,0.8666666666666667,20,1,5,0,0,0,0,0,0,3,1,5,11,0,0,0,0,2.4396000000000004,78.40820000000006,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,3,0,CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
-24,12.988624942392502,12.988624942392502,0.09306431299930429,-1.0272853576038588,0.1317193865923663,572.6880000000002,536.4000000000003,572.241703872,216,0,0.24307345783519727,-0.5079666451760156,0.5079666451760156,0.24307345783519727,0.8,1.425,2.05,32.1663649343406,10.04242916022137,2.2576393971234965,-2.2194924402181844,2.1065550595567837,-2.5485488617942664,7.980999679664572,-0.13147572769121216,2.9342748149465097,1.8753200000905177,1147.9627479918092,29.49298858481683,22.222247794057186,23.038744374984912,19.082626453516955,12.584651112390633,13.978497962507983,9.026438286052404,10.012036845705891,5.802959330127838,6.446909880987216,3.6165187090744393,4.087923229865472,-4.1,370420693.01258355,32.113864469267995,16.772859347359702,11.742697636016269,236.5668134477478,37.841016765190396,17.833193491579827,0.0,29.535898646757527,0.0,0.0,23.97268592035911,0.0,11.761884949391115,0.0,42.46456947923127,48.10990315642742,6.4208216229260096,19.13135364097311,29.079213315199816,41.29778359614864,0.0,21.267154416025324,11.46733495432437,37.38798735622191,25.098135602083346,65.72420659954848,0.0,5.749511833283905,32.73448937034969,0.0,5.749511833283905,11.761884949391115,77.86608413112546,36.814329166211124,0.0,17.54772460632,54.59730361615449,0.0,0.0,0.0,205.73999999999998,60.75093394602655,29.079213315199816,0.0,18.591155079135923,12.1736752296728,11.126902983393991,23.894619086314336,36.39820241076966,12.322136251973014,21.267154416025324,11.46733495432437,0.0,1.5026443477504454,61.797660107738,19.326529414220634,12.826035317291538,-2.3851128063656457,12.38991646578685,2.558585681217306,-0.8495918609724595,0.0,0.37037037037037035,40,9,12,0,0,0,2,0,2,8,7,13,16,0,0,0,2,-1.054899999999994,152.0063999999999,0,0,0,0,0,0,0,1,0,0,5,5,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,CSCCC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N
-25,6.007668178382465,6.007668178382465,0.17241874527588785,0.17241874527588785,0.7968261811573719,192.30599999999995,172.146,192.16264864,78,0,0.036337182372278,-0.3776532311178842,0.3776532311178842,0.036337182372278,1.3571428571428572,2.0,2.4285714285714284,15.056357745506464,9.992603880809295,2.068499652903348,-2.1721804176399178,2.2226157513280835,-2.1240570527998712,5.497067482127677,0.693704341020215,2.1605761083917607,3.0105965212372228,305.19008085760095,10.71517847069432,9.541071722634635,9.541071722634635,6.5577493102643665,5.093431400041037,5.093431400041037,3.9500595139561603,3.9500595139561603,2.6090793297580124,2.6090793297580124,1.5739900833108604,1.5739900833108604,-1.02,1220.7255012413448,11.057041602465333,4.4676806635972985,2.263643580358023,86.72078017309269,10.633577208012664,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.990104268152233,36.60419594293384,25.824571069185904,0.0,0.0,5.687386274683562,0.0,0.0,5.733667477162185,26.31013685145522,18.99525369620486,29.32600418877882,0.0,0.0,10.633577208012664,5.687386274683562,0.0,0.0,14.09534396535438,0.0,6.923737199690624,30.513302635158585,18.19910120538483,0.0,0.0,0.0,29.259999999999998,0.0,0.0,0.0,6.041840829147961,0.0,6.4208216229260096,16.814289258077554,0.0,14.09534396535438,36.94648533561656,5.733667477162185,0.0,0.0,2.1054062736205594,0.0,9.783782123960698,0.0,6.61839096749811,0.988244992441421,4.237913832199546,4.0995951436130005,0.5,14,2,2,0,0,0,1,0,1,2,1,2,3,0,0,0,1,2.47082,62.725400000000036,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C1=C(C=C(C=C1)N(C)C)C)N
-26,12.900223228492754,12.900223228492754,0.0001697623481318189,-5.124688113171354,0.03572210515236602,1259.8170000000002,1206.393,1259.2236633359994,456,0,0.4722300926945814,-0.39014748951486694,0.4722300926945814,0.39014748951486694,0.6867469879518072,1.2891566265060241,1.927710843373494,31.209229263618532,10.168030051753158,2.4917086197944784,-2.238333170758741,2.5249531791891067,-2.353182200104274,7.474916934749103,-0.1191262281133773,3.069590638296681,2.0004126533104524e-07,3653.6793438925347,60.08611775409243,42.44381436713353,46.021523131133186,38.89142132067709,24.129604850982425,30.181088567683545,18.682230227467755,23.925813319740428,12.90218584567495,15.895138098018561,9.11262531937545,11.793855133601364,-5.810000000000002,1.4266933958607706e+18,61.741866104148045,24.281466086385233,14.824784009111237,461.4039381225167,90.92265550868704,78.91118296973185,23.44245300262153,5.948339280986494,5.559266895052008,48.22954218398764,55.41683480273581,42.801203070710585,9.967957041894417,0.0,0.0,12.990104268152233,43.64042512662719,45.024589932699044,103.92365233139269,71.54398032008783,0.0,48.58914859000453,0.0,106.53641981790746,53.90703784878127,78.35431517571209,0.0,0.0,49.915721352854334,29.08931388917514,0.0,31.290788492528684,169.89770269294686,64.35012792519642,6.923737199690624,49.93044149560565,50.29284309750413,0.0,11.16387793838399,0.0,594.85,147.5388510990912,67.22504307670391,0.0,66.66337194734072,11.50524905251859,9.13419929558271,47.5054409395493,0.0,0.0,49.252132574060425,64.03026609903897,104.22569931267948,0.0,131.10172697145677,23.707879120865265,14.73921717752344,0.2621613281500319,1.3635788627742638,-10.198236864613296,-0.47524385993820983,-20.004559826675546,0.5526315789473685,83,17,41,0,5,5,0,5,5,33,14,45,19,0,4,4,10,-3.472479999999988,272.2416999999998,0,2,2,3,0,10,2,0,0,0,0,0,0,0,0,9,3,3,0,0,0,2,0,0,0,0,0,0,0,5,1,0,0,0,0,0,2,0,0,0,0,4,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)O)N4C=NC5=C4NC(=NC5=O)N)O.C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3OP(=O)(O)O)N4CNC5=C(N=CN=C54)N)O
-27,12.900223228492754,12.900223228492754,0.08883374328712068,-4.980810460650929,0.11781421161117772,651.419,624.2030000000001,651.1091218039998,236,0,0.47214128632932423,-0.39014748951486694,0.47214128632932423,0.39014748951486694,1.0465116279069768,1.7209302325581395,2.441860465116279,31.206126999494575,10.168030174048859,2.441201433395969,-2.2242472043368644,2.4954969800028017,-2.332114537225918,7.470312195393484,-0.05620733672424167,3.595559277975024,1.2801354793686357,1781.5337955367877,31.266855755642595,22.07919840709103,23.86805278909086,20.0979758866587,12.49183894191061,15.517580800261161,9.74655568243948,12.392037418110432,6.693339382175734,8.191320526419327,4.679087909355746,5.980388561807278,-3.0700000000000007,2317348996.6174455,31.35780904309978,11.787820992957174,7.025927431109328,238.56854560995055,39.97813410880762,36.41487872548238,5.516700717616262,5.948339280986494,5.559266895052008,26.894404539519822,37.27849366980901,18.908612274881687,4.9839785209472085,0.0,0.0,6.923737199690624,24.60193830916209,25.645050391538682,51.96182616569634,32.757611465634824,0.0,29.07011337937154,0.0,56.637048338005584,18.94743140618802,49.279503878597566,0.0,0.0,22.541944665469675,5.948339280986494,0.0,15.645394246264342,86.4865050624887,32.17506396259821,6.923737199690624,30.860897079018756,26.90777519859308,0.0,11.16387793838399,0.0,305.65999999999997,82.53910325606061,33.513647119671305,0.0,35.51731195691949,0.0,4.567099647791355,24.015000493859596,0.0,0.0,24.459661245500648,34.04171091369087,52.80018959651884,0.0,76.92683628958986,10.408648974626054,3.744320149253252,-0.22332539821176,0.0,-4.982734807485965,0.03918803804817794,-9.935345064560682,0.55,43,8,21,0,2,2,0,3,3,16,7,23,10,0,2,2,5,-1.8921799999999975,140.32800000000006,0,1,1,1,0,6,2,0,0,0,0,0,0,0,0,4,2,1,0,0,0,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)O)N4C=NC5=C4NC(=NC5=O)N)O
-28,12.361570770557739,12.361570770557739,0.009092498110355063,-1.9031065234735869,0.6327651208968855,376.44900000000007,348.2250000000001,376.1885886159999,148,0,0.19009424315409387,-0.39275852898529684,0.39275852898529684,0.19009424315409387,1.2962962962962963,2.037037037037037,2.7037037037037037,16.316984080806723,9.449697032384513,2.6994480960837075,-2.5935300397310317,2.6663216294667733,-2.634019904976538,5.9338958250417315,-0.1851262492736904,2.9507204158285743,1.7737937762846068,728.1834768584047,19.61251969619286,15.687341522521603,15.687341522521603,12.731164794405226,9.981424892298655,9.981424892298655,9.298091122684717,9.298091122684717,8.445779696081445,8.445779696081445,7.162377919034943,7.162377919034943,-1.3700000000000003,1282757.8342119085,18.968576212163597,6.062206028263298,2.2646789141676362,158.19243322617984,20.11411936859394,18.49409329862616,11.566489892729878,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,12.496841729759891,67.7696584522709,6.4208216229260096,11.518956857145081,29.703193736737582,17.852650415859433,0.0,0.0,28.583699077277743,63.574505758904685,6.606881964512918,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,51.48413176362646,14.383611552215466,28.583699077277743,51.8694885601727,11.64912463690315,0.0,0.0,0.0,111.90000000000002,29.51013457900663,29.703193736737582,0.0,41.793596800097916,25.548625391907585,18.414747775921285,0.0,6.076020106833881,0.0,6.923737199690624,0.0,0.0,0.0,36.52091371179067,31.637335522699328,-2.4309194827622402,-0.8649608977799363,0.0,4.920401447781948,1.3005630316035708,0.0,0.7619047619047619,27,3,6,4,0,4,0,0,0,6,3,6,3,3,0,3,4,0.9605999999999997,95.53240000000005,0,3,2,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C=O)O
-29,12.600406172694685,12.600406172694685,0.013641808446459125,-5.69602997966824,0.13212793599916664,639.3880000000005,611.1640000000003,639.0896458459999,226,0,0.48954297573030364,-0.3901474990647493,0.48954297573030364,0.3901474990647493,1.1219512195121952,1.829268292682927,2.4878048780487805,31.298092996262515,10.088624466014661,2.4263056654392936,-2.1909988667754767,2.659307747207043,-2.2566479410427513,7.661549588342753,-0.0422934280992835,3.4326512195949204,1.4402940372324136,1572.9570178723993,30.001424753254113,21.33967193366018,24.02295350665993,19.144710167548368,12.092125618837436,16.61331259219833,8.984081148652303,13.404051557439162,5.8144208250682805,9.617040741431197,3.992672479106341,7.022554805394212,-2.3000000000000007,648626195.1607633,31.63162879768128,12.513955723576716,8.610662731246272,231.3124515698702,39.717803884604194,17.9790447792509,5.516700717616262,5.948339280986494,0.0,29.027358264448523,13.885383993574994,18.679123375741195,13.605241260194383,0.0,25.477292959539852,30.537828874472233,12.10820789760957,19.038168427025763,56.257191515403626,46.26769486345056,0.0,19.51903521063298,0.0,51.04285763762613,11.923670568519249,46.51004391943181,0.0,0.0,10.876055499058339,11.635725555670057,0.0,23.46809136939651,63.01402375649309,37.99783933247904,0.0,37.97755473090052,35.3873255326828,0.0,11.16387793838399,0.0,264.87999999999994,54.070074175192914,33.383032639211464,0.0,23.53303884229649,5.687386274683562,19.26246486877803,16.45787121425289,0.0,24.26546827384644,40.33747126749757,14.523686159305,53.18348948201091,0.0,59.69473304749556,13.43528896177454,1.4074437963775992,0.11880796634216906,7.6394880680226045,0.8167203468988589,1.2720500422639751,-16.65135504451955,0.45,41,7,18,0,1,1,1,2,3,13,7,21,13,0,1,1,4,2.197500000000001,140.8359,0,1,1,0,0,4,1,0,0,0,0,0,0,0,0,3,2,0,0,0,0,1,0,0,0,0,0,0,0,2,1,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC1=CC=C(C=C1)NC2=NC(=O)C3=C(N2)N(C=N3)C4CC(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
-30,0.0,0.0,0.0,0.0,0.4566087564887192,334.06,325.996,332.961073956,54,0,4.0,-1.0,4.0,1.0,0.5714285714285714,0.5714285714285714,0.5714285714285714,,,,,,,,,0.0,-0.0,13.651484454403228,0.0,3.3807974654083033,7.164863412537331,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.1083116883116884,0.0,333.5335558309186,215.9160941099562,151.00711573321922,69.29575994150582,48.06754269475875,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.8317170554938,0.0,0.0,12.301092700636076,0.0,0.0,0.0,0.0,0.0,0.0,37.115159022996025,0.0,0.0,0.0,10.952383671762727,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,130.0,0.0,0.0,0.0,69.13280975612987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7,8,4,0,0,0,0,0,0,4,2,7,0,0,0,0,0,-6.024100000000002,13.9158,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,N.N.[OH-].[OH-].[Cl-].[Cl-].[Pt+4]
-31,10.016089277168373,10.016089277168373,0.0,-0.07628251763668459,0.7900975950393538,337.84700000000004,313.655,337.144471308,126,0,0.23080063790831423,-0.453584726744004,0.453584726744004,0.23080063790831423,1.0434782608695652,1.8695652173913044,2.739130434782609,35.4530010761419,9.694759769865676,2.412906508584304,-2.4914077708204565,2.4800168370483067,-2.4766569484461427,5.85304150432871,-0.009827733531187127,2.9808118742912555,1.3519989393741937e-06,608.1746487150467,14.681433796945207,13.240127927021643,14.056624507949369,10.775989583278104,8.6224523013292,8.6224523013292,7.387754684660061,7.387754684660061,6.209745174751231,6.209745174751231,5.056607807004646,5.056607807004646,-0.97,288214.7001252215,15.551466289992561,5.8337594909813175,2.514883222799954,142.7216350121019,14.580253302440804,0.0,11.49902366656781,6.792942306099827,0.0,0.0,4.899909730850478,0.0,0.0,12.407033161179976,0.0,67.19955732727004,19.13135364097311,6.103966387748303,14.580253302440804,12.407033161179976,0.0,4.899909730850478,11.835812092322787,44.24991533152631,19.882455117924977,23.259637120317212,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,12.407033161179976,35.99285863136446,6.4208216229260096,11.835812092322787,42.852030304245986,12.13273413692322,0.0,0.0,0.0,41.93000000000001,0.0,5.106527394840706,0.0,18.51099954892828,18.75268918140918,43.224150987419804,30.513302635158585,0.0,0.0,17.032643867773697,9.473725907600098,11.118828264521806,0.0,2.6700425170068027,10.016089277168373,2.8697418272864708,3.2888522770219195,4.912071208112875,5.413542907125609,2.7108317217561453,0.0,0.6666666666666666,23,1,4,1,3,4,1,0,1,4,1,5,0,1,1,2,5,2.9172000000000016,89.28580000000005,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,5,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2CN3CCC4=CC5=C(C=C4C3CC2CC1O)OCO5.Cl
-32,10.016089277168373,10.016089277168373,0.07628251763668459,-0.07628251763668459,0.799269251281058,301.3860000000001,278.202,301.167793596,118,0,0.23080063790831423,-0.453584726744004,0.453584726744004,0.23080063790831423,1.0454545454545454,1.9090909090909092,2.8181818181818183,16.696743134990754,9.694759769871665,2.412899734934478,-2.491407768489774,2.4800061825043342,-2.4766569483487424,5.503490843539946,-0.009827714655521111,2.9808118742912555,1.4817156506186597,602.2402193357559,14.681433796945207,12.83187963655778,12.83187963655778,10.775989583278104,8.6224523013292,8.6224523013292,7.387754684660061,7.387754684660061,6.209745174751231,6.209745174751231,5.056607807004646,5.056607807004646,-1.26,288214.7001252215,13.203943525192313,4.867237402931781,1.9681909539085283,130.5685417595525,14.580253302440804,0.0,11.49902366656781,6.792942306099827,0.0,0.0,4.899909730850478,0.0,0.0,0.0,0.0,67.19955732727004,19.13135364097311,6.103966387748303,14.580253302440804,0.0,0.0,4.899909730850478,11.835812092322787,44.24991533152631,19.882455117924977,23.259637120317212,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,0.0,35.99285863136446,6.4208216229260096,11.835812092322787,42.852030304245986,12.13273413692322,0.0,0.0,0.0,41.93000000000001,0.0,5.106527394840706,0.0,6.103966387748303,18.75268918140918,43.224150987419804,30.513302635158585,0.0,0.0,17.032643867773697,9.473725907600098,11.118828264521806,0.0,2.6700425170068027,10.016089277168373,2.8697418272864708,3.2888522770219195,4.912071208112875,5.413542907125609,2.7108317217561453,0.0,0.6666666666666666,22,1,4,1,3,4,1,0,1,4,1,4,0,1,1,2,5,2.4954,82.03780000000005,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,5,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2CN3CCC4=CC5=C(C=C4C3CC2CC1O)OCO5
-33,11.63660580435878,11.63660580435878,0.1767113095238093,-4.807257309094368,0.33323998112683645,325.29800000000006,301.10600000000005,325.1290387379999,124,0,0.4694277123977268,-0.47964311488469197,0.47964311488469197,0.4694277123977268,1.1904761904761905,1.7619047619047619,2.238095238095238,31.20446279251726,10.101699934260129,2.314991447490736,-2.2140845529660482,2.3762557294635833,-2.478397898860848,7.458586810595869,-0.1440737500584143,2.326525528454229,4.277622558770472,381.80223151914345,16.466255326250888,12.319188769353824,13.213615960353739,9.669721077060446,6.931399763771876,8.461696507112094,4.84874059677694,6.040713008896981,2.8629316482870495,3.470094387753779,1.7920452576243002,2.346946096703496,-0.95,17928.20572226829,20.05,9.89085720774021,10.423219587711332,123.67237783045782,20.21013920435199,0.0,6.041840829147961,5.907179729351506,0.0,13.79200241108402,9.318284345783638,9.35958546900315,0.0,0.0,32.60702369139466,13.344558822616634,6.4208216229260096,6.103966387748303,33.571220415132444,19.699182140435525,0.0,5.316788604006331,0.0,64.51821135383356,0.0,0.0,0.0,0.0,5.316788604006331,0.0,0.0,7.822697123132171,38.915642834545274,18.67786981478679,0.0,52.372404136937305,0.0,0.0,0.0,0.0,133.16,31.84498935733179,14.154122653074971,0.0,6.4208216229260096,6.4208216229260096,25.683286491704038,6.923737199690624,0.0,0.0,16.76427296540877,14.893350600345656,14.984191729213268,0.0,39.98625115415658,11.20616802104221,0.0,-1.8793117044925296,-1.4992899922314613,3.558877210253166,3.2559264467086853,-4.807257309094368,0.8333333333333334,21,4,8,0,0,0,0,0,0,4,4,9,11,0,0,0,0,1.4141,75.53360000000004,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,CCCCCCCC(=O)NC(C(C)OP(=O)(O)O)C(=O)O
-34,11.235321846217202,11.235321846217202,0.01817539052658068,-1.2033693140583817,0.2589148281794056,504.4920000000003,476.2680000000003,504.1743950959999,194,0,0.32261542212052324,-0.4878530765833546,0.4878530765833546,0.32261542212052324,0.6111111111111112,0.9166666666666666,1.1944444444444444,16.526273550687424,10.15701796005165,2.200635067102048,-2.2473940153643124,2.311115598458074,-2.346785904535187,5.816249371726473,-0.13795597159381098,2.7448618975653862,2.1920317049883495,998.5712323512311,26.827698166887174,19.839513618039966,19.839513618039966,16.95530525357913,10.798928296946702,10.798928296946702,7.926360292807676,7.926360292807676,4.8149436022635665,4.8149436022635665,3.4052401052328314,3.4052401052328314,-4.48,37224367.76769985,27.76222013437847,12.835498160680256,8.704943580772044,206.4375839066999,39.69965494866388,50.89181321924394,0.0,0.0,0.0,23.877221151807397,19.178148736287287,0.0,0.0,0.0,12.13273413692322,49.23984565662168,0.0,11.374772549367124,49.077984223250205,35.25199370117452,0.0,0.0,0.0,13.847474399381248,49.19260901437709,47.52510539416365,0.0,11.49902366656781,19.273545369301054,11.374772549367124,11.49902366656781,0.0,83.69612028384637,19.178148736287287,13.847474399381248,11.126902983393991,36.39820241076966,0.0,0.0,0.0,174.14,50.056246775457694,39.60425831565011,0.0,36.08756014496077,0.0,20.926722445094946,0.0,50.24567681015091,0.0,0.0,9.473725907600098,11.578342046695221,0.0,47.26398044781425,36.69338448822548,2.185107409132967,-4.27839089825395,9.843714636033358,0.0,1.380528537019337,0.0,0.3333333333333333,36,4,12,0,0,0,2,0,2,8,4,12,15,0,0,0,2,1.7124400000000006,128.3172000000001,4,0,0,0,0,0,0,0,4,4,4,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C)N(CC(=O)O)CC(=O)O
-35,5.63710467852156,5.63710467852156,0.0,-1.2597092834047192,0.31036177649477287,501.3450000000002,478.16100000000006,500.0080115960001,146,0,-0.14658906651455728,-0.14658906651455728,0.14658906651455728,0.14658906651455728,0.8461538461538461,1.3461538461538463,1.8076923076923077,,,,,,,,,2.5495723409111988,3.124998355834238e-06,624.2911952857455,17.363596551749424,13.869076822118485,19.011639558053883,11.617723500579762,7.222960280272862,14.64290044139733,4.548196032696945,16.289483100783006,2.6570516232086074,16.200429654494503,1.7184212958149132,13.967773702460939,-0.6115584415584419,232673.971831556,25.388441558441556,13.540886923484559,8.386375147031172,176.0417314650224,0.0,0.0,0.0,0.0,0.0,152.33468959590274,0.0,0.0,0.0,24.814066322359952,0.0,0.0,0.0,0.0,0.0,85.08467354360081,0.0,14.951935562841626,11.46733495432437,0.0,41.37934358364943,24.26546827384644,0.0,0.0,32.60264994849163,23.532404117643047,0.0,44.862704479153855,51.8855290991277,0.0,0.0,0.0,24.26546827384644,0.0,0.0,0.0,154.78,12.338373510967354,0.0,0.0,36.71074488433294,19.037852092811644,17.19309348817714,4.351191435836559,0.0,32.181372293717125,32.40145830377118,22.93466990864874,1.3607634164777025,-1.2597092834047192,11.754329627422472,3.0784300201562105,23.275467844758275,2.454571192213619,8.255032123960696,0.0,1.3908065357361894,3.940308522679554,0.3076923076923077,26,9,8,0,0,0,1,1,2,10,5,13,9,0,0,0,2,0.702199999999999,121.28529999999998,0,0,0,2,0,3,0,0,0,0,0,0,0,0,0,3,1,4,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As](SCCN)SCCN.Cl.Cl
-36,10.877921169434948,10.877921169434948,0.0698251183509131,-3.6105754181435334,0.13360740738637814,500.7490000000003,456.3970000000002,500.3072642679999,194,0,0.16887089085015725,-0.7727337399054321,0.7727337399054321,0.16887089085015725,0.7714285714285715,1.3142857142857143,1.8285714285714285,32.30048856450338,10.123036652473907,2.060297358263289,-2.3234386439289763,2.3244148444697244,-2.321430025200146,8.188270195769858,-0.696928806027147,2.84346028977097,1.8322176712407507,864.2950474759043,25.357314094425266,21.518835567441634,22.33533214836936,16.90832806232992,13.066126020691335,14.707106366554518,9.098331358722987,10.720121402262205,6.003347338321106,6.823837511252696,3.91841564426001,4.49858980943686,-2.1199999999999997,43321050.16963577,29.11264274632741,16.533444531075965,12.951029511118362,213.93661209213104,18.558159351921567,6.544756405912575,12.393687143226153,0.0,0.0,0.0,0.0,4.567099647791355,0.0,10.870697719995515,75.96757545534402,42.52210198909523,43.08330845310473,0.0,18.225349268862445,28.71012420834684,0.0,0.0,0.0,71.7588037887019,23.74227614942242,72.07083275105757,0.0,0.0,9.467009378641833,5.687386274683562,0.0,10.870697719995515,32.50061603964303,6.544756405912575,0.0,76.34095036618332,60.94392976766357,0.0,12.152040213667762,0.0,70.64,10.870697719995515,4.552749873690364,0.0,5.752853606746789,6.4208216229260096,31.618542332360732,49.77576750393662,0.0,29.093520927940727,67.3169328314137,9.105499747380728,30.708023784908605,0.0,2.539400123614492,0.0,3.6339389537592215,-0.0698251183509131,12.985006233008331,21.18582743222878,7.544870675641681,-3.6105754181435334,0.4827586206896552,35,2,5,0,0,0,1,1,2,4,2,6,17,0,0,0,2,7.548700000000009,150.13699999999983,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,2,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,CCCCCN(CCCCC)C1=CC=C(C=C1)C=CC=CC2=CC=[N+](C=C2)CCCCS(O)(O)[O-]
-37,9.005778247318943,9.005778247318943,0.041285992760198065,-3.3605754181435334,0.11707255286792652,501.7570000000003,456.3970000000002,501.31454072008995,194,0,0.16887089093508242,-0.3715371806044807,0.3715371806044807,0.16887089093508242,0.7142857142857143,1.2571428571428571,1.7714285714285714,32.30048856450338,10.123036652473907,2.1071542347545544,-2.2479391279669376,2.327801281279398,-2.321393720074705,8.189048894452094,-0.696928764735078,2.84346028977097,1.8322176712407507,864.2950474759043,25.357314094425266,21.557800872477728,22.374297453405454,16.90832806232992,13.082033539859724,14.754828924059684,9.123807791084367,10.796550699346351,6.0113010979053,6.847698790005279,3.9240398015979214,4.515462281450594,-2.1199999999999997,43321050.16963577,29.11264274632741,16.533444531075965,12.951029511118362,213.93661209213104,18.558159351921567,6.544756405912575,12.393687143226153,0.0,0.0,0.0,0.0,4.567099647791355,0.0,0.0,75.96757545534402,42.52210198909523,43.08330845310473,10.870697719995515,18.225349268862445,28.71012420834684,0.0,0.0,0.0,71.7588037887019,23.74227614942242,72.07083275105757,0.0,0.0,9.467009378641833,5.687386274683562,0.0,10.870697719995515,32.50061603964303,6.544756405912575,0.0,76.34095036618332,60.94392976766357,0.0,12.152040213667762,0.0,67.81,10.870697719995515,0.0,0.0,5.752853606746789,6.4208216229260096,31.618542332360732,49.77576750393662,0.0,12.393687143226153,84.01676661612828,13.658249621071093,29.07851124828013,0.0,2.542170206716985,0.0,3.6514698179567526,0.041285992760198065,13.024430506257936,21.358253637196515,7.5811206756416825,-3.3605754181435334,0.4827586206896552,35,3,5,0,0,0,1,1,2,4,3,6,17,0,0,0,2,7.891300000000009,151.98839999999984,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,2,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,CCCCCN(CCCCC)C1=CC=C(C=C1)C=CC=CC2=CC=[N+](C=C2)CCCCS(O)(O)O
-38,11.750199051878518,11.750199051878518,0.24635940206768647,-0.7259888514817956,0.6576932728311313,361.4410000000001,338.2570000000001,361.16779359599997,138,0,0.31075586338599637,-0.48730688052729143,0.48730688052729143,0.31075586338599637,1.037037037037037,1.7777777777777777,2.5185185185185186,16.47747830231999,9.847692541125813,2.3125274362317634,-2.1947896332014936,2.3753401134953753,-2.1906638704207144,5.780648157151922,-0.13971314822976771,3.210585982908322,1.440187502795625,929.7661424951666,18.63961743368832,15.174660908135893,15.174660908135893,13.203509938206672,9.507878469111077,9.507878469111077,7.21344593312808,7.21344593312808,5.419312815365483,5.419312815365483,4.024389969472067,4.024389969472067,-2.8799999999999994,2700282.6044409415,17.529664030072833,7.784886606496964,3.9463351627763457,158.372816681633,9.843390348640755,12.356393797796823,0.0,0.0,0.0,5.969305287951849,4.794537184071822,4.9839785209472085,0.0,0.0,49.239845656621675,48.58846905755684,5.386224214464796,17.128534758626117,14.637927532712576,16.872230220032904,0.0,4.9839785209472085,5.917906046161393,38.208074502378345,0.0,71.92105017116157,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,16.059811203739763,11.40141914858474,5.917906046161393,42.85857202441088,60.6636706846161,0.0,10.902924932081056,0.0,59.42,11.887211334113243,9.901064578912528,0.0,5.917906046161393,6.606881964512918,53.59310274361445,0.0,0.0,60.6636706846161,4.9839785209472085,4.736862953800049,5.851742173721341,0.0,16.35904291811596,10.764019625416527,2.687533611077568,-0.16669076820800133,19.514604643467603,4.272322122435707,0.3840923406399597,0.0,0.30434782608695654,27,1,4,1,0,1,2,1,3,3,1,4,6,1,0,1,4,5.172200000000005,104.85180000000007,1,0,0,0,0,1,0,0,1,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1CCC(C1)C(C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)C(=O)O
-39,13.897751258331615,13.897751258331615,0.05625496010055908,-1.2330766290831574,0.1362152474517586,628.7739999999998,584.4220000000001,628.3373185080001,244,0,0.3260484994535998,-0.4797086221137877,0.4797086221137877,0.3260484994535998,0.717391304347826,1.2173913043478262,1.7608695652173914,16.36840586265304,9.997880178856072,2.3165904100550128,-2.2763672311213705,2.213000924143614,-2.575813622973261,5.942982308325127,-0.14181900821855267,3.520916174308315,1.3692437073047068,1667.960490876127,32.63081678632152,26.47428515218905,26.47428515218905,22.189580941199033,16.182418074209995,16.182418074209995,12.620715819219223,12.620715819219223,8.660057469211477,8.660057469211477,6.211828550829238,6.211828550829238,-4.8,18514350331.40278,32.58910642963427,14.987463242786852,8.068422091953895,268.04795862446485,35.924759979604595,18.12552248744388,0.0,11.814359458703011,0.0,12.000419800289922,9.589074368143644,9.589074368143644,0.0,0.0,63.08732005600292,48.44000803525664,60.13069306506543,0.0,24.284676131127995,45.62062912315505,0.0,30.818232584763887,5.917906046161393,76.9187482473072,13.08951281182515,72.05152667431304,0.0,0.0,15.950365812018994,4.794537184071822,0.0,0.0,75.00420872584758,27.225254798067482,5.917906046161393,57.078485497405296,60.92462369091903,0.0,21.805849864162113,0.0,159.42,35.909187234098745,24.284676131127995,0.0,24.79066380435148,19.51033443475116,58.616039339260155,0.0,17.29359687407663,62.37841094707412,25.91832285391341,0.0,0.0,0.0,61.45470166253456,20.389790231732544,3.311381021940531,-2.1942387915872414,11.732158923811848,8.089692480096131,5.216514471471619,0.0,0.42857142857142855,46,6,11,0,1,1,2,2,4,4,6,11,12,0,1,1,5,4.488900000000002,177.3182999999996,1,0,0,0,0,2,2,0,1,1,4,3,0,0,0,1,5,0,0,0,1,2,0,0,0,0,0,4,0,0,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)N5CCCCCC5
-40,9.66778549382716,9.66778549382716,0.041965702947845296,-0.11652872260015168,0.6312341259963538,302.37,280.19399999999996,302.15180918399994,118,0,0.1153503751285604,-0.5079563843020579,0.5079563843020579,0.1153503751285604,0.6818181818181818,1.0909090909090908,1.4090909090909092,16.260407266679596,9.83435361889521,2.2115503747291028,-2.2403078054524874,2.2396694718567103,-2.2573394457758207,5.285835392518269,0.11915250892510149,2.5054037687318664,2.09011989213003,543.6459568281401,15.94938298937633,12.390784198642285,12.390784198642285,10.617723500579764,7.395836814000804,7.395836814000804,5.6333589807156095,5.6333589807156095,3.9525967241269284,3.9525967241269284,2.7329532133194343,2.7329532133194343,-2.039999999999999,90227.1059233407,16.332574442048834,7.8230600428570565,4.479429079593397,129.85508502072472,20.426109579362823,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.26546827384644,60.069826595415236,13.213763929025836,0.0,20.426109579362823,0.0,0.0,0.0,11.835812092322787,12.841643245852019,13.213763929025836,59.65783953108687,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,33.63987350838866,12.841643245852019,11.835812092322787,11.126902983393991,48.53093654769288,0.0,0.0,0.0,80.92,0.0,20.426109579362823,0.0,36.54859968791643,12.841643245852019,11.126902983393991,0.0,36.39820241076966,12.13273413692322,0.0,0.0,0.0,0.0,0.0,38.37663350504981,1.848905370790292,0.16086839413859533,13.874225761011477,1.156631708238851,-0.08393140589569126,0.0,0.3333333333333333,22,4,4,0,0,0,2,0,2,4,4,4,7,0,0,0,2,2.099999999999999,84.77320000000002,0,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC(=C1)O)CC(CO)C(CC2=CC(=CC=C2)O)CO
-41,10.57271814898799,10.57271814898799,0.0644257492091489,-0.8107962753002431,0.2092438153504144,237.35,222.23,237.06056872,82,0,0.3076649522774245,-0.48098242680298525,0.48098242680298525,0.3076649522774245,1.5714285714285714,2.2142857142857144,2.642857142857143,32.16652434798303,10.216917121685116,2.140023593327153,-2.067951731638959,2.0977297351620354,-2.229942045304672,7.988892328306635,-0.13962292529451006,2.096074887926369,3.523192111590611,207.11158817228085,10.974691494688164,7.718615299742669,9.42953907167031,6.574586062669974,4.043665526667357,5.830821597080284,2.599236473185353,4.114214759116523,1.4186652289466584,2.9687588124164415,0.6669706923725212,2.0589409533872405,-0.56,895.0239771445596,13.439999999999998,7.807968324368289,6.902850765306122,92.7379401351015,16.573862349165076,0.0,5.959554568743835,0.0,0.0,5.969305287951849,9.786941916707491,0.0,24.39067409740411,0.0,0.0,0.0,17.258560820240366,12.462662452073968,9.901064578912528,36.31953395409979,0.0,0.0,22.377645733121433,0.0,23.80331722615294,0.0,0.0,0.0,11.46733495432437,0.0,0.0,24.39067409740411,40.838704477689326,4.794537184071822,5.917906046161393,0.0,4.992404732635669,0.0,0.0,0.0,101.69999999999999,11.887211334113243,4.794537184071822,0.0,5.959554568743835,18.050463619406152,5.752853606746789,11.761884949391115,0.0,0.0,17.62119388064866,16.573862349165076,0.0,5.459290053469948,14.34968479675821,8.688228195599228,10.242030528260686,0.4632361915959806,0.0,0.0,0.5197524565381709,0.0,0.7142857142857143,14,5,5,0,0,0,0,0,0,4,4,7,7,0,0,0,0,-0.37639999999999935,62.98060000000001,1,0,0,0,0,0,0,0,1,1,1,0,0,0,1,1,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,C(CSCC(CS)C(=O)O)N=C(N)N
-42,10.260316385141213,10.260316385141213,0.28203680083144367,-1.0413100808943856,0.4914001667484858,432.64500000000015,388.2930000000002,432.32395988799993,176,0,0.0849082245807849,-0.39266957014162285,0.39266957014162285,0.0849082245807849,1.1935483870967742,1.903225806451613,2.5806451612903225,16.338596560066666,9.603879751938523,2.5016134746287464,-2.443497234204937,2.595223411291128,-2.3793852834156524,5.383218411911566,-0.05540003057104329,3.038395405693647,1.7105981706916973,715.2383032419245,22.974327015758657,19.978724347382315,19.978724347382315,14.430394668761672,12.284897940631582,12.284897940631582,11.388069239586532,11.388069239586532,8.69989887928748,8.69989887928748,6.654407547447112,6.654407547447112,-0.9400000000000002,5271221.037475738,24.697509442097996,9.506394998079672,5.351102398060475,188.31837845378496,20.426109579362823,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.151554826716776,99.52896505080884,6.4208216229260096,23.912949974228596,20.426109579362823,0.0,0.0,0.0,23.168708607880962,109.3952933793252,0.0,35.45028948747406,0.0,0.0,0.0,0.0,0.0,0.0,44.33905955359141,0.0,23.168708607880962,85.4823434050966,35.45028948747406,0.0,0.0,0.0,80.92,23.912949974228596,20.426109579362823,0.0,5.41499046939678,37.01618300726221,23.98785230599055,31.256391021773304,13.847474399381248,0.0,32.5784502966475,0.0,0.0,0.0,0.0,40.47823199502622,2.484600444586258,1.7367857078871232,0.0,11.104997153229503,12.195384699270901,0.0,0.7777777777777778,31,4,4,3,0,3,0,0,0,4,4,4,6,3,0,3,3,4.675500000000007,125.42820000000009,0,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
-43,11.979645691609976,11.979645691609976,0.007099395313680867,-0.9175,0.4248122940853909,341.411,318.22700000000003,341.17394159599996,132,0,0.16577606162567407,-0.5042464415797085,0.5042464415797085,0.16577606162567407,1.44,2.28,3.04,16.507925415761004,9.485771506511938,2.71972360993541,-2.6247510318666025,2.64304239159978,-2.761653951087486,5.938779205081823,-0.16341941514295832,2.9486444837471613,1.7939430912092063,807.3492107101539,17.396976746569035,14.110951755907285,14.110951755907285,12.063845587839005,8.925167550477466,8.925167550477466,7.715405187090827,7.715405187090827,6.918137097718392,6.918137097718392,5.946342043447634,5.946342043447634,-2.05,850091.2560198228,15.224190161812741,4.768076196391738,1.5551670649011722,146.1299185675618,20.792588013747697,0.0,17.602990054316113,0.0,0.0,0.0,4.899909730850478,0.0,5.101407525739723,6.578935683598497,12.142387175295491,37.31310505186264,24.694805132670105,16.72772628315117,14.94991774348146,5.711685002770702,0.0,4.899909730850478,10.944077796005962,48.84513498898076,13.08951281182515,35.91459291074959,0.0,11.49902366656781,10.579533224066289,0.0,11.49902366656781,0.0,51.66102036300769,11.83581209232279,0.0,30.38936785217202,29.88909745309532,0.0,0.0,0.0,91.31,17.12000766812877,10.213054789681411,0.0,11.791352662431866,18.591155079135923,42.76974404384186,0.0,6.06636706846161,12.142387175295491,16.5802529401887,10.579533224066289,6.2138294438145625,0.0,2.3270658541194256,26.3532008115842,1.4198944423448399,6.304317362364802,3.6726307004283196,4.2246014161837575,5.4844599691600955,0.0,0.5263157894736842,25,4,6,2,2,4,1,0,1,6,3,6,2,1,1,2,5,1.0470000000000002,93.88600000000005,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CCN1CCC23C4C(=NN)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O
-44,10.371426209372638,10.371426209372638,0.5840819475938526,-4.7935090702947845,0.33637288517095837,230.109,219.02099999999996,230.019153942,84,0,0.4715216261212507,-0.3935664976835746,0.4715216261212507,0.3935664976835746,1.2857142857142858,1.8571428571428572,2.2142857142857144,31.204462522606406,10.143102159032775,2.4514674214622203,-2.147133411180652,2.404509003077283,-2.3381797648210827,7.458498007473604,-0.12557795382611242,2.297602899220394,2.6111759608930187,237.8861379231059,10.930721420318147,6.924534302336389,7.818961493336305,6.348353872014526,3.7131289888316825,5.243425732171904,2.80267039123371,3.9946428033537518,1.7397443939587458,2.2221549193299692,1.087753747384328,1.5328231538007604,-0.05000000000000005,1001.7548640600918,12.021684587813617,4.213446893102682,2.7203874578153697,78.94105822635568,29.843268343827113,18.31189916324491,6.290026729335213,0.0,0.0,7.822697123132171,4.5237471617118175,4.565048284931329,0.0,0.0,0.0,0.0,0.0,6.606881964512918,38.93206379047026,7.822697123132171,0.0,0.0,0.0,24.601925892580123,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,56.3152132471201,13.825658400443196,0.0,0.0,0.0,0.0,0.0,0.0,136.68,39.03150498022521,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.260610115511867,25.106405390027064,19.054828987150415,0.0,16.789414210128495,26.949219734189974,0.0,0.0,0.0,-5.776983024691359,-0.5840819475938526,-4.7935090702947845,1.0,14,5,8,0,1,1,0,0,0,6,5,9,3,0,1,1,1,-2.4653,40.889500000000005,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C1C(C(C(O1)OP(=O)(O)O)O)O)O
-45,11.816874342322956,11.816874342322956,0.0,-5.730596950187391,0.11830516597891173,549.502,531.3580000000002,548.9913518459999,184,0,0.4895429757303667,-0.38741947600142734,0.4895429757303667,0.38741947600142734,1.121212121212121,1.7575757575757576,2.3636363636363638,31.29809138896449,10.128441308492624,2.4651018406258496,-2.1876742152126645,2.659112223706732,-2.3327704460257226,7.661528000385547,-0.05027662970544475,3.121629053742849,3.853326683700717e-06,1213.9283012920964,24.06011345338556,15.303757866034706,17.98703943903445,14.584735977232976,8.107142352092621,12.628329325453501,6.209286124116192,10.629256532903048,3.8940062634767325,7.696626179839643,2.7135154788259594,5.743397805113831,-0.7937662337662337,5486896.752650967,28.443524774472966,10.057950158597489,6.878989638116413,197.64974697991673,45.24121015260076,23.959076384012633,11.74460188835113,5.948339280986494,0.0,52.08014996668831,13.885383993574994,18.679123375741195,13.605241260194383,0.0,0.0,0.0,0.0,12.934202039277459,61.36371891024433,63.63310029100679,0.0,19.51903521063298,0.0,24.539800333979777,12.340549441675103,16.68112415388837,0.0,0.0,11.292934372214193,5.948339280986494,0.0,23.46809136939651,97.27730924132189,31.577017709553026,0.0,6.22790117073487,11.121857258836364,0.0,11.16387793838399,0.0,299.0999999999999,60.174040562941215,33.596148431299696,0.0,40.16500892161027,0.0,10.894419722555895,0.0,0.0,0.0,28.096945463800612,25.150765239219663,51.68034749765338,0.0,57.16048385968171,20.41775891780589,4.49780449767375,-0.2763942518908036,0.0,-5.2821250846171175,-1.00867150100781,-16.772537268632345,0.5,33,9,19,0,1,1,0,2,2,14,8,23,8,0,1,1,3,-3.2518999999999996,106.8454,0,2,2,1,0,4,1,0,0,0,0,0,0,0,0,3,1,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N.[MgH2]
-46,10.515312598742302,10.515312598742302,0.06633802681872636,-0.7482908385985934,0.2151610557439619,368.4700000000001,336.21400000000006,368.2198887439999,148,0,0.3028511139961321,-0.481230253795681,0.481230253795681,0.3028511139961321,1.2307692307692308,2.0384615384615383,2.769230769230769,17.218711602554325,9.887320594860672,2.4865834188482254,-2.2703774873963227,2.4449718528075417,-2.2852292940952634,5.660618055169576,-0.33584432473013215,3.2218698469960922,1.8189172891228962,474.92186467397477,18.777810114122516,15.587533806240934,15.587533806240934,12.65139700539098,9.827561824566514,9.827561824566514,7.26387750166438,7.26387750166438,5.280515505104007,5.280515505104007,3.7909764942148763,3.7909764942148763,-1.2100000000000002,897967.3450562808,21.09418383576839,11.492122827151181,6.5035633508373865,155.23149875437113,5.106527394840706,12.207932775496605,0.0,0.0,0.0,5.969305287951849,10.05177257836859,14.662712859768334,0.0,0.0,50.49028249580417,25.683286491704038,24.677455338174806,6.103966387748303,29.821012832977633,5.969305287951849,0.0,0.0,11.835812092322787,83.02303096926963,0.0,24.304080427335524,0.0,0.0,0.0,0.0,0.0,0.0,34.64496724033423,19.45725004384016,11.835812092322787,64.71113180602472,24.304080427335524,0.0,0.0,0.0,85.22000000000001,5.969305287951849,4.794537184071822,0.0,30.65062683233231,12.338727669087403,44.94575136048208,0.0,0.0,6.076020106833881,30.039368473448377,20.138904695649696,0.0,0.0,25.888667316607716,17.75070675181222,0.0,-0.15388977724812802,0.0,15.698010690785429,2.1498383513760912,0.0,0.75,26,2,6,1,1,2,0,0,0,5,2,6,13,1,1,2,2,4.517400000000003,97.37060000000007,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)OO
-47,11.959807728647014,11.959807728647014,0.0,-1.328339947089946,0.4200653281997181,289.263,273.13499999999993,289.092616892,104,0,1.0,-0.5431945536351841,1.0,0.5431945536351841,1.55,2.25,2.75,,,,,,,,,2.916462868277084,1.4699991187005505e-06,469.38197399185674,13.731686328639373,11.665248554360064,13.665248554360064,9.019744507803582,6.591778382247323,6.591778382247323,5.409062554541455,5.409062554541455,4.274299056433048,4.274299056433048,3.4317524004209696,3.4317524004209696,-0.40000000000000013,26245.24935162548,15.97892355547177,5.769844576189715,2.2333511392731498,138.60975013471867,24.64436465840376,0.0,0.0,5.907179729351506,0.0,29.557286032607934,4.794537184071822,0.0,0.0,0.0,0.0,31.75930659853792,6.606881964512918,35.83402425181364,54.09627814423304,11.876485017303356,0.0,4.899909730850478,5.917906046161393,44.43597567311322,6.606881964512918,11.270143843125101,0.0,0.0,34.66381342744864,0.0,0.0,0.0,46.73957771215201,14.325937321943693,5.917906046161393,26.186202068468653,11.270143843125101,0.0,0.0,0.0,89.9,17.991177721861547,19.802129157825057,0.0,53.307312291911536,18.600808117508194,12.841643245852019,4.899909730850478,6.923737199690624,0.0,0.0,4.736862953800049,5.523228930461073,0.0,24.52711970899471,20.905499338624338,0.6229629629629632,-2.1612566137566125,-0.2503703703703706,1.1566276140085656,2.1761884290753337,0.0,0.6923076923076923,20,1,6,0,3,3,0,0,0,5,1,7,3,0,2,2,3,-4.215099999999996,61.42880000000003,1,1,1,0,0,0,0,0,1,1,2,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C1C2CC(=C(N2C1=O)C(=O)[O-])C3CCCO3)O.[Na+]
-48,11.08489780222537,11.08489780222537,0.0,-0.8434438377233076,0.4484432342139021,386.87899999999996,363.69500000000005,386.13972027600005,142,0,0.3320603707352091,-0.4778465210690614,0.4778465210690614,0.3320603707352091,1.037037037037037,1.6296296296296295,2.185185185185185,35.45300124923508,10.02854381578469,2.1666938344787656,-2.2443223081839507,2.119921242381791,-2.3416214578426646,6.120670270501243,-0.13263916727814123,2.69371110619268,2.613330093737466e-06,750.0887232469738,18.19202367649561,14.95277252491009,15.769269105837816,12.737183443017882,8.693114379910138,8.693114379910138,6.104506412161413,6.104506412161413,4.253807191206961,4.253807191206961,2.895902061101573,2.895902061101573,-2.6299999999999986,1094508.6966682097,20.679118386469142,10.502151217418705,5.944985897247291,164.9091311592545,9.94411597857734,12.318566967283619,0.0,0.0,0.0,5.969305287951849,4.899909730850478,4.794537184071822,0.0,12.407033161179976,71.89540351820052,6.4208216229260096,36.33427673120099,0.0,14.738653162649161,24.08802345190253,0.0,4.899909730850478,5.15571272675054,6.4208216229260096,26.241151182250643,83.43969830491326,0.0,0.0,0.0,0.0,0.0,12.407033161179976,47.92857859866437,9.632125767808455,0.0,17.54772460632,77.4685080482698,0.0,0.0,0.0,62.13000000000001,5.969305287951849,4.794537184071822,0.0,12.407033161179976,25.269499306407337,29.804166015003275,0.0,6.076020106833881,60.6636706846161,10.055622457601018,9.94411597857734,0.0,0.0,18.740486426563994,13.466247541659108,3.227328700189902,-0.8434438377233076,19.84717974554367,2.5465637142138764,2.3489710428860864,0.0,0.23809523809523808,27,1,5,0,1,1,2,0,2,4,1,6,7,0,0,0,3,3.5941000000000023,108.49880000000003,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,C1CN(CC(=C1)C(=O)O)CCON=C(C2=CC=CC=C2)C3=CC=CC=C3.Cl
-49,13.028831972233846,13.028831972233846,0.30725789685836546,-0.30932432077769345,0.6228972496315911,386.4520000000001,360.2440000000002,386.19540531199993,150,0,0.3322337302963586,-0.492869525832944,0.492869525832944,0.3322337302963586,0.9642857142857143,1.6071428571428572,2.2142857142857144,16.507835313957855,10.160057220233627,2.205524908205128,-2.1014025459031864,2.320238761109637,-2.4010084697763423,5.772138418261917,0.3548687823243222,3.046950984412796,2.341866018308172,1123.9068306513198,20.42192077295136,16.982325476170352,16.982325476170352,13.476294170287034,9.403764105474599,9.403764105474599,6.62740599460537,6.62740599460537,4.778094006728526,4.778094006728526,3.441930755190282,3.441930755190282,-3.03,2191126.4388619144,19.723896617301886,7.916290591098188,3.0828543817236835,162.50279436960682,14.040825555391454,5.824404497999927,22.6629016049518,0.0,5.559266895052007,5.689743398203474,13.928736479654532,9.77851570501903,0.0,0.0,13.847474399381248,31.040744451236847,25.700636286199337,14.219595082555067,9.473725907600098,11.16387793838399,0.0,18.68527746432127,7.04767198267719,39.77863045705841,14.219595082555067,39.03718586678395,0.0,22.886879656264732,20.72273620085558,0.0,11.49902366656781,0.0,32.904872546876334,20.13718479450234,0.0,26.689117645233267,27.788175573528473,0.0,22.551733928080914,0.0,80.28,0.0,9.589074368143644,0.0,11.24901029325548,47.997640537702885,11.984273114623004,4.567099647791355,36.467833429276574,25.980208536304467,4.9839785209472085,9.473725907600098,15.323464360599933,0.0,30.564695195443747,0.0,0.9908824302601373,1.7695929670077406,5.462602749433106,1.4670311569961574,4.819622705953042,4.935441767639466,0.45,28,0,8,0,0,0,1,2,3,8,0,8,7,0,0,0,3,2.400900000000001,108.35600000000005,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C3=CC(=C(C=C3)OC)OC)C
-50,11.8071981292517,11.8071981292517,0.05915832073570182,-0.9159418117823599,0.653615076931264,267.34999999999997,250.21399999999994,267.092914404,98,0,0.3046328785236124,-0.48118160477367744,0.48118160477367744,0.3046328785236124,1.2777777777777777,1.9444444444444444,2.5,32.116867246503254,10.000663454548821,2.1657997209213686,-2.1377700297061293,2.100321006398857,-2.339053816274454,7.797983511308707,-0.13652133628880544,2.3619677279219142,2.449764330567589,394.48264694846,13.380468888623982,10.00345251181159,10.897879702811506,8.6302289553358,5.774598344056,6.407053876089676,4.003986324410272,4.3691346960803825,2.554200239831707,2.9949733154139238,1.5757400260228402,1.8706621630639413,-1.4899999999999998,9948.608070007103,14.570569351907933,7.762744674382002,5.226694549695176,111.80820471956656,10.423315998847038,0.0,0.0,5.907179729351506,0.0,5.969305287951849,9.589074368143644,0.0,12.628789148012991,0.0,30.33183534230805,11.984273114623004,12.297610012659364,12.338727669087403,14.69560176298435,24.505274165316344,0.0,5.316788604006331,5.917906046161393,12.841643245852019,12.297610012659364,35.89528683400505,0.0,0.0,5.316788604006331,0.0,0.0,12.628789148012991,29.280622424803425,16.00989599106965,5.917906046161393,11.984273114623004,30.33183534230805,0.0,0.0,0.0,66.4,5.969305287951849,9.589074368143644,0.0,24.790663804351485,12.1736752296728,5.563451491696996,0.0,0.0,30.33183534230805,17.94557775201932,5.106527394840706,0.0,4.170760179586238,22.152022795003795,11.107582792916336,1.0740135004619134,-0.8529905016286685,9.689040497958699,0.5551718002015619,0.15995449105568138,0.0,0.38461538461538464,18,2,4,0,0,0,1,0,1,3,3,5,7,0,0,0,1,1.3659999999999999,72.75150000000002,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)CC(CS)C(=O)NCCC(=O)O
-51,10.62139163650177,10.62139163650177,0.5758539964424703,-4.7828013093714015,0.22652090253807391,362.224,343.07200000000006,362.0614126779999,136,0,0.4691706875759528,-0.3935664990861867,0.4691706875759528,0.3935664990861867,0.8695652173913043,1.3478260869565217,1.7826086956521738,31.204462044630883,10.127981282402516,2.493889996633159,-2.2169685826943044,2.3722415828386016,-2.3962262016741347,7.4582972119908835,-0.2690246656317061,2.8937158977065898,1.9223014890499341,441.5573416227729,17.361442840636293,11.651965932209084,12.546393123208999,10.63604757224923,6.63355697457123,8.16385371791145,5.153220010261599,6.392572801450909,3.492356066698424,3.977776628213206,2.245172837634285,2.586288591440043,-0.21000000000000002,103334.59470710233,19.119208160022872,7.352631696913188,4.450398784061508,129.57549560821528,49.53004904110862,36.62379832648981,12.580053458670426,0.0,0.0,7.822697123132171,4.5237471617118175,4.565048284931329,0.0,0.0,0.0,0.0,0.0,13.213763929025836,58.618844487751765,7.822697123132171,0.0,0.0,0.0,49.20385178516024,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,97.73707589389458,23.299384308043294,0.0,0.0,0.0,0.0,0.0,0.0,195.59999999999997,70.24031283731824,24.991157864294152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5237471617118175,29.103939461745803,30.01166558242762,0.0,17.198944061223102,47.76080698077802,0.0,0.0,0.0,-11.430550827937118,-1.2858422648980006,-4.7828013093714015,1.0,23,7,12,0,2,2,0,0,0,10,7,13,6,0,2,2,2,-4.001999999999997,67.51610000000004,0,5,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C1C(C(C(O1)OC2C(C(C(O2)COP(=O)(O)O)O)O)O)O)O
-52,10.77513888888889,10.77513888888889,1.4030324074074083,-5.361057098765432,0.35560375230007385,272.102,263.03,271.993333118,98,0,0.47021995286780727,-0.48113846413158445,0.48113846413158445,0.47021995286780727,1.0,1.3529411764705883,1.5294117647058822,31.20446362666175,9.958289120108674,2.485883817702418,-2.255882814037853,2.4372233540202735,-2.443524742009453,7.459342842023328,-0.1682731017511399,1.9571313081673634,5.3832791688546395,364.25736140459753,13.85337115112852,8.13873658769216,9.033163778692074,7.483486893033389,3.9166789082208697,5.44697565156109,3.02233768289112,4.186065770168325,1.5569878253812388,2.1443087234814655,1.0335216564712144,1.695980550748743,-1.48,1706.6185007219408,15.52,5.233391530402026,5.405309439941633,93.6828525649059,25.106405390027067,0.0,5.601050810983688,0.0,0.0,25.730612986987722,14.112821529855461,9.35958546900315,0.0,0.0,0.0,0.0,0.0,12.841643245852019,48.57881238888567,25.730612986987722,0.0,0.0,0.0,18.442694056835705,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,48.61537206486629,23.472406998858613,0.0,12.841643245852019,0.0,0.0,0.0,0.0,178.65999999999997,44.17330704382343,18.948659837146796,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5237471617118175,25.106405390027067,14.351302437641724,0.0,48.50536879566641,25.52685500125976,-3.0171682098765427,-5.643680555555555,0.0,-2.8060648148148166,0.0,-5.361057098765432,0.5,17,5,10,0,0,0,0,0,0,5,5,11,7,0,0,0,0,-1.1315,48.001500000000014,3,0,0,0,0,0,0,0,3,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(=O)O)C(CC(=O)O)(C(=O)O)OP(=O)(O)O
-53,8.419533493953136,8.419533493953136,0.48744708994708974,0.48744708994708974,0.24045938546075488,297.099,289.03499999999997,296.97629525600007,70,0,0.045029395149381146,-0.08253977031698614,0.08253977031698614,0.045029395149381146,1.5,2.357142857142857,3.142857142857143,126.91270482442457,9.960348726797763,2.145858049735247,-2.1684596404335257,2.3826849046669176,-1.959975352249562,14.108192585909391,0.9915715430115937,2.2002259968220628,2.618891326333028,432.99329322676857,9.966255326250886,7.390813655833405,9.548311947009728,6.825698502695489,4.31302180729295,5.558654026479758,3.0750911168351878,4.57870221548003,2.2342920851960315,3.4138104125518414,1.592831685313854,2.4295309365251785,-1.0,2107.816504955536,9.551020408163266,4.022160664819944,1.6272189349112427,95.59129753118833,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.05626217175004,23.07885360510525,14.52373474746582,0.0,0.0,34.3542770085855,0.0,0.0,5.114250125629398,10.345458448455805,0.0,45.844864941650414,0.0,0.0,0.0,5.687386274683562,0.0,22.590870627068057,0.0,0.0,0.0,21.472361431849794,29.38937143784811,0.0,16.518860752871596,0.0,48.760000000000005,0.0,0.0,0.0,0.0,3.924636825529795,17.671659389306566,5.563451491696996,0.0,18.208754243757102,44.75921957524541,5.531128998785252,0.48744708994708974,2.4072972978080123,2.8277380952380953,3.6803703703703703,11.471909419879061,0.0,5.872595124716552,5.20597593537415,0.0,0.0,0.2,14,0,3,1,0,1,1,0,1,1,0,4,1,0,0,0,2,4.521400000000002,65.66000000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C=CC2=C(C1I)C=CC=C2N=[N+]=[N-]
-54,12.828872479406305,12.828872479406305,0.0375500671999518,-4.642956772819986,0.015017306356158524,850.1309999999995,773.5229999999996,849.5308550219999,334,0,0.3057658044200656,-0.7561173385699724,0.7561173385699724,0.3057658044200656,0.6,1.1,1.6833333333333333,31.204697183551335,9.902969584583488,2.216612036236318,-2.2793901997595905,2.3860086970136716,-2.3740866520431663,7.454058309000273,-0.8700003642646295,3.2138646228027627,1.096235090097263,1856.4530866230689,43.057773939358114,37.52579929864383,38.42022648964374,28.95444013876742,23.366720818283856,24.8273143049643,17.93325173793298,19.34407670842722,11.588812793405816,12.552913709774533,8.02670511297772,8.755338671189476,-3.0699999999999985,8075673651943.337,49.584080853938026,27.0881790715356,18.904096229485376,360.95432818590757,27.897662691470835,19.75852033493841,6.103966387748303,0.0,7.822697123132171,11.938610575903699,14.154122653074971,0.0,0.0,0.0,170.67500840558728,63.56408327018981,12.841643245852019,27.749897912544487,42.051785344545806,52.07865298582465,0.0,0.0,0.0,160.7066009147372,47.50841824748289,60.160755107851486,0.0,0.0,4.893411602752475,0.0,0.0,7.822697123132171,70.03402606882952,39.09616450702471,0.0,153.7452643957599,54.59730361615449,0.0,32.31734528678877,0.0,111.19,26.502850763345236,19.047534255827447,0.0,32.024712462829704,17.448608886533208,64.20821622926012,102.08901300774585,0.0,21.143015948031568,61.52104081584511,18.521220231023733,34.112469682116824,0.0,37.83377921052296,8.005293321169635,1.414817227051945,-0.851235012385879,20.094653530000638,23.449553406726853,1.9349866775768787,1.1445708461090374,0.64,60,0,9,0,0,0,4,0,4,8,0,10,34,0,0,0,4,12.391399999999985,244.34689999999907,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,4,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,17,0,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
-55,14.928368884460053,14.928368884460053,0.014560546126242802,-1.776213430742598,0.02960171784088188,1137.356999999999,1064.780999999999,1136.489555744,430,0,0.24622361158973644,-0.5079666451556014,0.5079666451556014,0.24622361158973644,0.7215189873417721,1.3291139240506329,1.9620253164556962,33.11472613653896,9.853134808520556,2.4222619397049403,-2.3653019550225247,2.4822196952308677,-2.6079591816908727,8.767728231791507,-0.14188868480807426,3.91797785366214,1.5305010292049555,2549.9036292739142,57.649113876450144,43.70825305805659,45.34124621991204,37.609610014368066,26.037781528530687,28.356713421517505,19.772580477269813,22.581414922636313,13.480339867778936,16.79620819598948,9.457576629541503,12.822121935201105,-7.62,5.3514864322248184e+16,62.22469870213083,30.50713789003752,20.281728572667877,464.1245502425816,75.89229473954643,48.042397637319624,5.959554568743835,64.97897702286656,0.0,0.0,57.73231375742571,0.0,0.0,0.0,83.31483030078276,68.20538848079929,49.27267536349355,12.965578028838586,57.84643641963074,92.52632754438386,0.0,42.117429958894796,33.66074211844659,143.35223260114344,25.387122824484514,65.72420659954848,0.0,5.749511833283905,65.88585761385524,0.0,5.749511833283905,21.587795952773448,153.37199979903937,65.58155227064206,0.0,94.59758408143215,59.589708348790154,0.0,0.0,0.0,437.9099999999999,137.82610655481048,57.84643641963074,0.0,69.07636255815574,30.38936785217202,19.26246486877803,38.62043982054715,42.46456947923127,0.0,42.209924960679984,28.668337385810926,-0.7594372898080426,0.0,155.9110974999724,28.406982594106886,28.39010744844706,-9.661489649563357,4.66681827944179,2.206819126117593,-0.395172873049906,2.4842748643355845,0.5294117647058824,79,18,26,1,2,3,2,0,2,15,13,28,19,1,2,3,5,-2.638800000000019,293.1126999999998,0,0,0,0,0,0,0,1,0,0,11,11,0,0,1,2,7,5,0,0,1,0,0,0,0,0,0,11,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,1,0,C1CCC2(CC1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS2)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4)CC5=CC=C(C=C5)O
-56,10.801007810531619,10.801007810531619,0.18833286092214685,-1.2777258125472413,0.7338402737306914,321.11400000000003,309.01800000000003,320.98619124399994,82,0,0.32322846098939184,-0.5068498467558888,0.5068498467558888,0.32322846098939184,1.6,2.2,2.6666666666666665,126.9127043382575,9.940858431495787,2.276127868580113,-2.1867862240893086,2.2177269750617827,-2.4631431478335686,14.111948382660499,-0.1421204884236135,2.104576932812799,2.905062365401662,390.2539326495499,11.637828201504695,8.197147812418057,10.354646103594382,6.826204387599239,4.324135764730449,5.402884910318611,3.6851600921941374,4.847350774581622,2.0720100891742934,2.936041840788192,1.1600135579020276,1.7397953536942743,-0.8200000000000001,1479.5175837673976,12.25052186177715,4.3587110080331275,3.0660000253111592,101.24288999957555,15.946722266843597,11.288437085667251,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,6.06636706846161,47.21079345537889,6.4208216229260096,3.5701822710653963,15.007591973753234,28.560175915019904,0.0,0.0,5.733667477162185,18.883484074999977,0.0,27.33273496814722,0.0,5.749511833283905,5.733667477162185,0.0,5.749511833283905,22.590870627068057,21.721285330016606,11.21535880699783,3.5701822710653963,12.487188691387619,18.19910120538483,0.0,0.0,0.0,83.55,11.508230540335195,9.901064578912528,0.0,12.170333456209914,3.5701822710653963,5.563451491696996,12.990104268152233,12.13273413692322,22.590870627068057,0.0,10.84019487200289,0.6863784958427818,1.9805953703703705,10.801007810531619,18.146350938523558,5.133399470899471,-0.8481642101284954,4.935045049130763,0.23473703703703697,1.4673167044595616,0.0,0.3,15,4,4,0,0,0,1,0,1,3,3,5,3,0,0,0,1,1.3413,64.75600000000001,1,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CC1=CC(=C(C=C1)O)I)(C(=O)O)N
-57,12.676657050555256,12.676657050555256,0.049031742951746615,-4.691993961777681,0.019432737783804006,771.8899999999998,709.3939999999999,771.4183444339999,302,0,0.3057658138726584,-0.7561173385699724,0.7561173385699724,0.3057658138726584,0.8301886792452831,1.3962264150943395,2.0,31.204696665561997,10.04453431741238,2.222090460278629,-2.279391164870141,2.380683046830585,-2.374087447077977,7.4540430835178695,-0.870000359975903,3.590259592721656,1.7138259553035757,1401.55709145528,38.953325932673046,32.22230594746174,33.116733138461655,25.309480848624556,19.202453813971818,20.663047300652263,14.465888605075046,15.876713575569282,8.606791583615866,9.57089249998459,5.48193809722059,6.210571655432353,-3.1700000000000004,166576571203.47778,45.98583919565549,25.777439476781012,21.345216113316756,313.4913815283316,33.21445129547717,19.75852033493841,11.620667105364564,5.516700717616262,7.822697123132171,17.62599685058726,24.268440921840543,4.629038936893349,0.0,0.0,90.39441829772878,35.64215845149053,25.452766720226204,38.360595236045725,51.60413533025683,42.16948168363551,0.0,10.31332651425089,0.0,128.60249280010714,59.3699632574018,22.247052405688795,0.0,0.0,10.210200206758806,11.374772549367124,0.0,7.822697123132171,91.81542003781065,32.675342884098704,10.114318268765572,122.49852641235884,16.76177307381657,0.0,11.033401435232523,0.0,205.27999999999997,37.395467100114764,29.16185252459302,0.0,42.77619488479394,48.94321643590737,19.26246486877803,69.92012874325732,0.0,21.143015948031568,27.18289125484119,18.521220231023733,38.29906284149447,0.0,48.114205030793,21.698656263166047,0.6360898014634717,-1.0330049195918596,2.8584921904206677,16.393974388677485,2.182284784440714,0.9891285080248919,0.7777777777777778,53,1,16,0,0,0,1,1,2,14,1,17,32,0,0,0,2,7.247400000000007,198.9769999999993,0,0,0,0,0,2,0,0,0,0,2,2,0,0,0,4,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,14,0,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]
-58,12.692282050555256,12.692282050555256,0.018603251729290005,-4.441993961777682,0.018146459113822493,772.8979999999997,709.3939999999999,772.42562088609,302,0,0.47202662465192813,-0.4616281734359621,0.47202662465192813,0.4616281734359621,0.8490566037735849,1.4150943396226414,2.018867924528302,31.204696665561997,10.04453431741238,2.268692776467033,-2.2411903002297744,2.4288937805322726,-2.3704898698316974,7.46936034511222,-0.8699656073694965,3.590259592721656,1.7138259553035757,1401.55709145528,38.953325932673046,32.261271252497835,33.15569844349775,25.309480848624556,19.219879628136763,20.715324743147097,14.487230781603385,15.9407401051543,8.616852382114844,9.601074895481528,5.488399429002804,6.229955650778995,-3.1700000000000004,166576571203.47778,45.98583919565549,25.777439476781012,21.345216113316756,313.4913815283316,24.16695697205353,19.75852033493841,11.620667105364564,5.516700717616262,0.0,25.44869397371943,28.75088696033285,9.194087221824677,0.0,0.0,90.39441829772878,35.64215845149053,25.452766720226204,38.360595236045725,51.60413533025683,42.16948168363551,0.0,10.31332651425089,0.0,128.60249280010714,59.3699632574018,22.247052405688795,0.0,0.0,5.316788604006331,11.374772549367124,0.0,7.822697123132171,96.70883164056313,32.675342884098704,10.114318268765572,122.49852641235884,16.76177307381657,0.0,11.033401435232523,0.0,202.45,37.395467100114764,29.16185252459302,0.0,42.77619488479394,48.94321643590737,19.26246486877803,69.92012874325732,0.0,21.143015948031568,27.18289125484119,18.521220231023733,38.711820101261125,0.0,45.95195017579901,21.71470996364431,0.6530027443366992,-0.9969717563265532,2.866842884865112,16.553284411657202,2.3838973658311784,1.3003529978208093,0.7777777777777778,53,2,16,0,0,0,1,1,2,13,2,17,32,0,0,0,2,7.879400000000009,201.1957999999993,0,0,0,0,0,2,0,0,0,0,2,2,0,0,0,4,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,14,0,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]
-59,12.712492283950615,12.712492283950615,0.030862386621314464,-1.3811838624338626,0.5581508957619176,376.32000000000005,364.22400000000016,376.05830272399993,138,0,0.3397020580822614,-0.5078223799058899,0.5078223799058899,0.3397020580822614,0.8214285714285714,1.3928571428571428,1.9642857142857142,16.566686220586686,9.771511290002046,2.5332869074759885,-2.360478462441016,2.564935697946602,-2.32461532097919,5.996143657842912,0.022381826734888994,2.93894134713507,1.865929031955171,1143.8536449782462,19.629027554137906,14.170786371061961,14.170786371061961,13.396721163950456,8.359666879779281,8.359666879779281,6.599208100636448,6.599208100636448,5.020412795861713,5.020412795861713,3.8384767521281713,3.8384767521281713,-3.999999999999999,3189738.845934188,16.193877551020407,5.260869565217392,1.98,157.56159148344568,24.793308092122217,22.99804733313562,5.601050810983688,0.0,0.0,11.938610575903699,0.0,9.589074368143644,0.0,0.0,6.06636706846161,36.39820241076966,28.823088612014207,11.126902983393991,34.38238246026586,11.938610575903699,0.0,0.0,0.0,5.601050810983688,0.0,82.4145610746395,0.0,22.99804733313562,4.736862953800049,0.0,22.99804733313562,0.0,27.258192760425814,10.337913764783737,0.0,37.40633182662862,54.59730361615449,0.0,0.0,0.0,113.29,17.53966138688739,24.90865655266576,0.0,34.12495031652961,16.690354475090988,0.0,36.39820241076966,18.19910120538483,0.0,0.0,9.473725907600098,11.685173663601242,0.0,24.03178831927118,28.98184521293468,0.1591196617535917,-1.369541768957351,13.09494824472999,0.0,0.0,0.0,0.047619047619047616,28,3,7,0,2,2,3,0,3,6,3,7,1,0,0,0,5,3.364000000000001,94.9864,0,0,0,0,1,0,0,2,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,6,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
-60,14.43595913694303,14.43595913694303,0.001592327426943596,-1.2538679441159954,0.04094761021940398,873.0319999999998,816.5839999999996,872.4445775119999,336,0,0.24308480803949858,-0.36788849658108325,0.36788849658108325,0.24308480803949858,0.59375,1.109375,1.671875,16.171514829185675,10.006366515066096,2.3254987808294785,-2.2629602888701217,2.209957324949868,-2.5948766144943884,5.972508802297084,-0.13444340670279548,4.062192096118445,1.2169657654005694,2519.5938860633505,45.58863594413509,35.56466458670578,35.56466458670578,30.892289541606264,21.277066122173974,21.277066122173974,15.866227857065988,15.866227857065988,11.069858256105494,11.069858256105494,7.522376253277013,7.522376253277013,-7.31,141935255512684.03,46.19886991601789,22.16435302109027,12.414349661467613,369.2150440568186,58.736881014359845,30.209204145739804,0.0,35.443078376109035,0.0,0.0,28.76722310443093,4.9839785209472085,0.0,0.0,66.73003775307771,61.55404708639543,71.77359506555383,12.369160903912501,28.76722310443093,57.24892824027115,0.0,46.51985710382049,17.201002431486554,88.12053353506046,6.544756405912575,126.16490514954418,0.0,0.0,43.78494545151822,0.0,0.0,0.0,98.17479384069819,54.450509596134964,0.0,48.570484538408095,103.78062267960472,0.0,21.805849864162113,0.0,300.89,71.69412335099679,28.76722310443093,0.0,32.10410811463005,30.64377913831005,32.9327528475561,13.251057274455166,42.85599898868567,54.59730361615449,46.51985710382049,17.201002431486554,0.0,0.0,95.57804765996354,15.490639383112798,22.015346822367803,-4.019773193953461,17.190091050842767,8.213070962531745,1.8659106484681338,0.0,0.32608695652173914,64,14,18,0,0,0,3,3,6,9,11,18,23,0,0,0,6,1.0284000000000075,241.8457999999996,0,0,0,0,0,4,3,0,0,0,6,6,0,0,0,1,8,3,0,0,0,3,0,0,0,0,0,6,0,0,0,0,0,0,3,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)N
-61,14.716205476631359,14.716205476631359,0.027906215756404507,-1.3711481744387528,0.017825357632467714,1277.5660000000003,1184.8299999999995,1276.686281384,496,0,0.24567554141647388,-0.5079666451556014,0.5079666451556014,0.24567554141647388,0.5666666666666667,1.0666666666666667,1.6222222222222222,32.16636848267218,10.002206348745988,2.4121498598670157,-2.3067248929940933,2.2259609670455625,-2.597425983798677,7.98103670266663,-0.14221152923572944,2.451288589978867,1.4948149922620424,2838.652278826316,66.61321549158788,51.87407652335422,52.690573104281945,42.68066611718788,30.155718210215912,31.54956506033326,22.813358773527195,23.798957333180695,14.939771900419593,15.583722451278971,10.21338843705047,10.684792957841504,-8.739999999999998,2.6965943682906333e+19,73.72796029763087,37.303248567390895,24.67550707127212,528.0717552362534,91.84266055156543,60.12607929561554,11.91910913748767,64.97897702286656,0.0,0.0,62.72471849006138,0.0,11.761884949391115,0.0,56.31204387861251,119.24185658537817,39.020668869502316,12.586597235060536,57.84643641963074,88.65997110974537,0.0,52.334128293751604,50.304720374405846,165.16321656535425,44.73240481982106,65.72420659954848,0.0,5.749511833283905,76.93631369502377,0.0,5.749511833283905,11.761884949391115,196.95524612819656,65.58155227064205,5.917906046161393,103.0300680114166,64.58211308142582,0.0,0.0,0.0,491.5599999999999,131.94214172025877,57.84643641963074,0.0,107.55294724691738,36.14222145891881,0.0,59.67464708431976,44.179309741689295,6.255769183511404,52.519118297321995,34.40200486297311,0.0,1.4518170822678305,162.21250850961894,31.376389831316224,34.4013208448264,-7.7674229166201725,3.0781502116881896,4.0035305701257,6.410372533443522,0.0,0.576271186440678,90,21,30,0,2,2,2,0,2,16,15,31,36,0,2,2,4,-3.572000000000025,338.74480000000045,0,0,0,0,0,0,0,1,0,0,11,11,0,0,2,4,8,6,0,0,2,0,0,0,0,0,0,11,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,2,0,CC(C)CC(C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CNC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C(C)N
-62,13.320647400885704,13.320647400885704,0.018227225941646497,-1.0817633009994128,0.30045140242987295,584.7060000000002,540.3540000000004,584.2985329879999,230,0,0.333169862782717,-0.47231502047483903,0.47231502047483903,0.333169862782717,1.0714285714285714,1.8095238095238095,2.4523809523809526,16.61202214715172,9.391428594115684,2.764041856467399,-2.6583665542411152,2.7190009118443292,-2.7146245251931234,5.873806809463615,-0.2581273753123664,3.644529465185487,1.5430680140801314,1314.5127534375015,30.352642193269503,25.586145848458287,25.586145848458287,19.776819113620846,15.154655470084125,15.154655470084125,13.861401706388952,13.861401706388952,11.870050258989561,11.870050258989561,9.916306411696322,9.916306411696322,-2.46,2191408017.240101,29.60463154061605,10.042757958034896,3.9574691010480985,246.76638449156783,33.577657541934954,12.207932775496605,6.290026729335213,0.0,0.0,11.938610575903699,4.794537184071822,4.794537184071822,0.0,0.0,32.42033623597502,50.31286235838714,53.419268476125026,37.44510711903594,43.166731910078596,11.938610575903699,0.0,0.0,28.080783500513125,110.45638998085049,6.606881964512918,46.9514782484784,0.0,0.0,0.0,0.0,0.0,0.0,65.56840599817475,28.536526183343838,28.080783500513125,79.20998280447077,45.80517769383476,0.0,0.0,0.0,124.66000000000003,64.99344065217076,19.802129157825057,0.0,24.174539761410188,25.021629740434204,16.70966055183553,6.923737199690624,32.44982049749324,6.06636706846161,27.694948798762496,23.364602752253543,30.507683762725456,0.0,25.602589900381968,23.832171793521,1.3303841551815119,-1.5030254972287602,1.9500999420112772,2.024859781437679,13.505236161969862,0.0,0.696969696969697,42,2,9,3,2,5,0,1,1,9,2,9,4,2,2,4,6,4.4287000000000045,150.79259999999985,0,2,2,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,4,0,0,0,2,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(OC5CC(C(=C5C4(C3O)C)C)C6=COC=C6)O)C)C)OC(=O)C
-63,2.6064814814814814,2.6064814814814814,0.0,0.0,0.5477582769995951,355.95300000000015,325.71299999999997,355.20667763999995,134,0,0.04892130327868623,-0.2960748535276508,0.2960748535276508,0.04892130327868623,1.0,1.6,2.16,35.45300112440211,9.817742327774626,2.36059310094108,-2.41682315527731,2.388833713146582,-2.4374288820068313,5.853042565308022,0.10806523300428984,3.4439380592562534,2.2533311731688217e-06,648.3077122921875,16.830216356929814,15.3965492913617,16.213045872289424,11.743148714927115,9.227630556469387,9.227630556469387,7.0922383302642436,7.0922383302642436,5.421117454063714,5.421117454063714,3.6774327165384926,3.6774327165384926,-1.5699999999999994,666856.6142899068,19.750764096806282,9.21723929142728,4.963480821321614,158.72035332096303,0.0,0.0,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,12.407033161179976,79.7394480979745,49.77576750393662,12.08368165829592,0.0,0.0,18.483053268013858,0.0,4.899909730850478,5.917906046161393,38.14594894377801,13.592428388589765,77.86659377484399,0.0,0.0,0.0,0.0,0.0,12.407033161179976,18.492338119440245,5.538925252383345,5.917906046161393,43.73392667478865,66.73969079144999,0.0,6.076020106833881,0.0,3.24,0.0,0.0,0.0,17.94595841356332,0.0,18.75954929201341,30.513302635158585,0.0,0.0,91.68702981150217,0.0,0.0,0.0,2.6064814814814814,0.0,2.8088471461115314,0.905314978098167,21.655609169344963,9.593346777747932,3.5363755039052656,2.310691609977324,0.391304347826087,25,0,1,1,0,1,2,0,2,1,0,2,8,1,0,1,3,6.159000000000006,111.10600000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(CC=CC1=CC=CC=C1)(C2=CC=CC=C2)N(C)CC3CC3.Cl
-64,2.6064814814814814,2.6064814814814814,0.09239122732426308,0.09239122732426308,0.5996979441328278,319.49200000000013,290.26,319.229999928,126,0,0.04892130327868623,-0.2960748535276508,0.2960748535276508,0.04892130327868623,1.0,1.625,2.2083333333333335,15.175377424477162,9.817742327778053,2.360587688930363,-2.4168231551763335,2.3888247976416275,-2.437428881507415,5.486775282619076,0.10806523385227808,3.4439380592562534,1.8375807499579544,642.2504075651271,16.830216356929814,14.988301000897836,14.988301000897836,11.743148714927115,9.227630556469387,9.227630556469387,7.0922383302642436,7.0922383302642436,5.421117454063714,5.421117454063714,3.6774327165384926,3.6774327165384926,-1.8599999999999994,666856.6142899068,16.97903685282414,7.807624303033636,3.9644509740580043,146.56726006841362,0.0,0.0,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,79.7394480979745,49.77576750393662,12.08368165829592,0.0,0.0,6.076020106833881,0.0,4.899909730850478,5.917906046161393,38.14594894377801,13.592428388589765,77.86659377484399,0.0,0.0,0.0,0.0,0.0,0.0,18.492338119440245,5.538925252383345,5.917906046161393,43.73392667478865,66.73969079144999,0.0,6.076020106833881,0.0,3.24,0.0,0.0,0.0,5.538925252383345,0.0,18.75954929201341,30.513302635158585,0.0,0.0,91.68702981150217,0.0,0.0,0.0,2.6064814814814814,0.0,2.8088471461115314,0.905314978098167,21.655609169344963,9.593346777747932,3.5363755039052656,2.310691609977324,0.391304347826087,24,0,1,1,0,1,2,0,2,1,0,1,8,1,0,1,3,5.737200000000006,103.85800000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(CC=CC1=CC=CC=C1)(C2=CC=CC=C2)N(C)CC3CC3
-65,12.332593893098561,12.332593893098561,0.08419978246795767,-2.9880677061534744,0.05063826377154713,564.5450000000005,528.2570000000004,564.2278872119998,222,0,0.33627503608512144,-0.4797174813108465,0.4797174813108465,0.33627503608512144,0.6666666666666666,1.0,1.2564102564102564,16.513524417682394,9.936182992169405,2.4156086030183985,-2.2437193959528674,2.173457798860235,-2.5079682371820278,5.934007095720573,-0.16479870488299286,2.810775823944546,5.02743876879191,848.3866747974658,30.336134335324452,21.66121514749143,21.66121514749143,17.99450192240809,11.93837601683714,11.93837601683714,8.88284934435497,8.88284934435497,5.523138245599268,5.523138245599268,3.285394986594754,3.285394986594754,-3.830000000000001,64753169.3423994,35.17,16.896788553519944,14.049436267100468,222.82656135021952,31.059686787375483,12.083681658295921,5.601050810983688,23.628718917406022,0.0,17.90791586385555,29.59265478584187,24.510047002146162,0.0,0.0,0.0,38.524929737556064,26.9369872112064,12.841643245852019,64.40237591742014,41.53663478126157,0.0,20.76001265794336,0.0,82.89877985206893,13.08951281182515,0.0,0.0,0.0,10.633577208012662,0.0,0.0,0.0,113.27793114121445,33.561760288502754,0.0,65.21404738278933,0.0,0.0,0.0,0.0,271.40999999999997,72.0630104963932,64.40237591742014,0.0,51.61444254938122,10.126435449930698,13.847474399381248,0.0,0.0,10.633577208012662,0.0,0.0,0.0,0.0,81.12407077324058,62.00700907706398,-2.9880677061534744,-8.567148823784354,-2.9942961830714703,-2.070418588945258,2.0721847849833344,0.0,0.6818181818181818,39,8,17,0,0,0,0,0,0,10,8,17,19,0,0,0,0,-1.4628999999999928,127.00160000000011,3,1,0,0,0,0,0,0,3,3,7,4,0,0,0,2,2,0,4,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,CC(=O)N(CCCCC(C(=O)O)NC(=O)CC(CC(=O)NC(CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O
-66,14.134769607535581,14.134769607535581,0.018903027749913592,-1.3667599992972705,0.026630955793033272,1085.2589999999998,1016.7149999999993,1084.491269996,414,0,0.24314378223344837,-0.3696786186368275,0.3696786186368275,0.24314378223344837,0.6883116883116883,1.3246753246753247,1.948051948051948,32.1663675584699,10.015994185649252,2.3504721326216633,-2.2646047022749665,2.1983046247430647,-2.5943122462813197,7.981028437485391,-0.13505065695247379,4.184474759749433,1.2467447894641608,2737.2743203205528,56.182494071269744,43.19631708429315,44.01281366522087,36.71656450205014,25.037321252740995,26.431168102858344,18.92507364623588,19.910672205889362,12.595045680252845,13.238996231112221,8.306391013404172,8.777795534195201,-8.29,2.7917814005696616e+16,59.585047082381024,29.127780049251406,18.500186025453228,447.7958197946352,69.28638943227578,48.33472663318368,0.0,64.97897702286656,0.0,0.0,52.73990902479004,4.9839785209472085,11.761884949391115,0.0,62.37841094707412,61.306000956743844,61.094648184785726,12.872076480677116,52.73990902479004,87.64378690433875,0.0,62.803032998898615,17.385241000485763,120.47251121566364,18.553379196170766,90.13914181238766,0.0,0.0,59.31843239038136,0.0,0.0,11.761884949391115,146.81901841506263,72.00237389356808,5.917906046161393,69.69615069194438,73.3183108341452,0.0,10.902924932081056,0.0,392.54999999999984,119.86918637877272,52.73990902479004,0.0,57.273752712759595,22.57368458498924,10.902924932081056,31.209785795459357,62.508887450225586,18.388503320434623,62.803032998898615,11.46733495432437,0.0,1.4582829599976355,155.67841997861547,24.10480673887333,13.457893857568584,-8.076387944081414,6.288648792428547,6.125340674648126,3.9629949419497104,0.0,0.45098039215686275,77,15,25,0,1,1,2,2,4,13,13,26,30,0,1,1,5,-2.112900000000007,283.2634999999998,0,0,0,0,0,3,2,0,0,0,11,11,0,0,0,1,11,2,0,0,0,2,0,0,0,0,0,11,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(C)C(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCSC)C(=O)N)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5
-67,14.689957973725967,14.689957973725967,0.06963774149601121,-1.6451473675375048,0.013345377182252852,1348.6410000000005,1250.8649999999993,1347.7121617839996,524,0,0.3278875931716587,-0.4674852043042305,0.4674852043042305,0.3278875931716587,0.5684210526315789,1.0421052631578946,1.5368421052631578,32.16636884325072,10.010137993133034,2.423435605867995,-2.316736514923542,2.2345378890668472,-2.6013321439677366,7.981039668351349,-0.14517413822146238,1.832099140976626,1.570197609553935,2961.358377303997,70.14874939752062,54.610171597681706,55.426668178609425,45.25667572210945,31.990689951939896,33.384536802057255,23.894081775908205,24.879680335561687,15.941122282389918,16.5850728332493,10.945512209416798,11.416916730207834,-8.909999999999998,2.4431566379149374e+21,78.53293656967146,41.034644020327896,27.152495204344575,557.2785568853778,91.47299611052478,54.376567462331636,5.959554568743835,70.88615675221807,0.0,5.969305287951849,62.52685094149753,4.794537184071822,11.761884949391115,0.0,74.51114508399735,112.6480477008383,45.317555709441756,19.69639477633807,67.06584634673374,94.5769015583049,0.0,52.334128293751604,45.31231564177018,176.99902865767703,51.84220236109859,71.7905736680101,0.0,0.0,76.93631369502377,0.0,0.0,11.761884949391115,204.87544672319294,79.90748959258578,5.917906046161393,114.86588010373941,65.65607541725177,0.0,0.0,0.0,502.33999999999986,169.50191322926614,62.32898339293368,0.0,89.42305922196361,42.563043081844825,0.0,28.671501952369603,60.6636706846161,20.103243582892652,47.52671356468632,39.138867816773164,4.8802822663643735,1.4630669024667387,185.1384927485461,21.16540255720689,35.015788201216886,-9.839351296810298,4.4247752230301725,2.5423284984126164,3.6788761795934164,1.197005386639769,0.5873015873015873,95,20,31,0,2,2,2,0,2,18,14,32,41,0,2,2,4,-3.413400000000008,353.78800000000064,0,0,0,0,0,0,0,0,0,0,13,13,0,0,1,3,8,6,0,0,2,0,0,0,0,0,0,12,0,0,0,0,0,0,2,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,1,0,CC(C)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCN=C(N)N)N
-68,10.409786703312587,10.409786703312587,0.07950657931267568,-0.7382140798748844,0.39559862568604787,453.5420000000002,426.32600000000025,453.205241724,172,0,0.12835364953315107,-0.4900915920735297,0.4900915920735297,0.12835364953315107,0.9411764705882353,1.6176470588235294,2.264705882352941,16.5189296741433,9.936129644208934,2.344393551727491,-2.442226955069418,2.327486345030809,-2.53890008581067,5.868922120448392,-0.09443607412670223,3.2906335376596116,1.1328729411548177,1221.0558667324763,23.3298518780003,18.80151906839743,18.80151906839743,16.70784123585624,11.492714625231965,11.492714625231965,8.610177307802337,8.610177307802337,6.172178002230627,6.172178002230627,4.465363767352763,4.465363767352763,-3.6299999999999994,81242319.78593664,22.17653144861381,10.103467372929769,4.824644245694001,198.5238598089,19.564231823388013,30.22350949318586,0.0,0.0,0.0,0.0,4.899909730850478,0.0,5.261891554738487,0.0,66.73003775307771,29.32600418877882,18.475737026289945,24.26938989902544,14.580253302440804,10.902924932081056,5.261891554738487,9.883888251797686,0.0,18.249773604644567,26.303276740850986,101.74996993670503,0.0,11.818733146076179,4.736862953800049,0.0,5.749511833283905,0.0,53.50162516298598,4.736862953800049,11.33111286753076,22.862671807390413,84.92913895846256,0.0,10.902924932081056,0.0,81.51,6.103966387748303,5.106527394840706,0.0,25.3595711459221,11.443439828132366,23.99243774390621,11.126902983393991,6.06636706846161,30.33183534230805,64.48404611228284,14.735617462338585,11.796461522153123,0.0,5.432765483664285,20.337007564703015,3.8404259889703996,0.6367438100779068,30.662000045665263,-0.6587075005622087,1.953303085328213,0.0,0.25,34,2,6,0,1,1,3,1,4,5,2,6,9,0,1,1,5,4.269680000000004,130.55550000000008,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,2,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)OCC(COC4=CC=CC5=C4C=C(N5)C#N)O
-69,11.916283225385857,11.916283225385857,0.062311095468389865,-5.33424563759624,0.19382013135150894,523.25,507.1220000000001,522.9729018419998,174,0,0.47906512262677664,-0.38741947595926207,0.47906512262677664,0.38741947595926207,1.1290322580645162,1.8064516129032258,2.4516129032258065,32.4543557848777,10.128387800789588,2.4585747042404633,-2.204431598990385,2.6614238418545604,-2.332378109943133,8.093229916136933,-0.05015528128130132,3.1335678968196685,1.6894094002007243,1109.8705738224069,23.189869965382485,14.920073440260428,18.41985159418789,14.190889127115621,7.919415986355012,13.536048074726224,6.0159991044178085,11.820294652761214,3.8162920703460483,8.81891198670896,2.6238660259734874,7.193579746996238,-0.9400000000000004,3947352.3460558397,24.697509442097996,8.776256797337876,5.899029102765366,177.0486465005146,40.257231631653546,30.155919955625706,17.692941169337626,0.0,0.0,22.36400147862752,9.090846809503173,32.70329487195146,0.0,0.0,0.0,11.806856088638648,0.0,12.934202039277459,56.798670625313,51.15259828348519,0.0,19.51903521063298,0.0,24.539800333979777,12.340549441675103,12.654640149529083,0.0,0.0,5.733667477162185,5.817862777835028,0.0,22.36400147862752,74.22451753908211,38.81882551326034,0.0,6.22790117073487,12.654640149529083,0.0,11.16387793838399,0.0,262.05999999999995,53.510683777120214,29.129974565049018,0.0,16.98174071621902,0.0,6.3273200747645415,10.894419722555895,0.0,0.0,39.90380155243926,20.257353636467187,41.73651649448095,4.223215872799587,48.073348247097286,20.484111168582746,6.069633391281663,0.062311095468389865,0.0,-3.4411079037447587,-5.730647234464385,-10.56071446483482,0.5,31,8,17,0,1,1,0,2,2,14,7,21,8,0,1,1,3,-1.5126000000000006,102.15420000000002,0,2,2,1,0,4,0,0,0,0,0,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=S)(O)OP(=O)(O)O)O)O)N
-70,11.885065507684555,11.885065507684555,0.11282407407407424,-0.8506018518518514,0.7955738110618993,223.703,209.59099999999998,223.076391748,80,0,0.15673556651670223,-0.31521715702641423,0.31521715702641423,0.15673556651670223,1.2666666666666666,2.0,2.6666666666666665,35.49569133299393,9.762465070819841,2.380680828881315,-2.323566877905355,2.350189491676072,-2.4658171277314618,6.313743740552845,-0.12595207496135977,2.2309890529613914,2.4370315750123726,390.9634385940966,10.88890505706126,8.50139123416741,9.257320180185866,7.143682402887074,5.216238566707532,5.594203039716759,4.081482064872182,4.488682191612789,3.0770075850645653,3.4065958061046113,2.1597463067560905,2.4640950244995503,-0.8600000000000001,2938.2125827501523,10.650951070501826,3.950731413547198,1.7950611633654758,94.41990367628554,5.733667477162185,5.538925252383345,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,36.22086271854335,24.471461806010623,11.443454936667337,0.0,4.794537184071822,17.384184836597456,0.0,0.0,5.733667477162185,31.222211744087385,0.0,34.85155307928476,0.0,0.0,5.733667477162185,0.0,0.0,11.600939890232516,5.783244946364939,10.333462436455168,0.0,31.246737983401033,24.26546827384644,5.022633313741326,0.0,0.0,43.09,5.538925252383345,4.794537184071822,0.0,5.783244946364939,17.864276559593346,18.405094737549014,0.0,6.06636706846161,18.19910120538483,0.0,17.3346073673947,0.0,6.080317302847064,11.885065507684555,0.5928240740740744,6.114552469135804,0.11282407407407424,7.360260849710254,3.215266833585286,0.0,0.0,0.4166666666666667,15,2,2,1,0,1,1,0,1,2,1,3,1,1,0,1,2,2.6371,60.79240000000003,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCC(C(=O)C1)(C2=CC=CC=C2Cl)N
-71,13.66021986381023,13.66021986381023,0.0,-0.870266312805094,0.30663962061771505,542.0320000000003,509.7760000000003,541.1979634239999,202,0,0.3365736552160208,-0.46558005637520594,0.46558005637520594,0.3365736552160208,1.0526315789473684,1.736842105263158,2.3947368421052633,35.45300180105535,9.799636768205607,2.389635221817055,-2.342199626774713,2.4004500610183266,-2.4096270154123047,5.995384788672474,-0.3844842299423668,2.88274007469359,3.999991728767858e-06,1260.2450875692487,26.526368779636442,21.638552091265584,22.45504867219331,17.778096000876644,12.266011782132024,12.266011782132024,9.369300348114667,9.369300348114667,6.784932576099441,6.784932576099441,5.10576591173761,5.10576591173761,-3.6899999999999995,172589429.18365955,28.874700324882266,12.708055670134966,6.407209098637704,227.60260227244171,14.790514511606428,6.103966387748303,0.0,0.0,5.687386274683562,11.938610575903699,15.01422799961605,9.589074368143644,0.0,12.407033161179976,42.46456947923127,44.36077703453983,36.616325574860035,29.097223696395133,23.98611132456141,30.033030011767238,0.0,10.216698334856808,0.0,45.25574648505553,20.199310353102682,98.37881255456428,0.0,0.0,5.316788604006331,5.687386274683562,0.0,12.407033161179976,48.06510809642283,25.607556681656316,10.114318268765572,43.73392667478865,77.1375913024047,0.0,0.0,0.0,111.01,22.77982767088276,19.703392636909214,0.0,35.344594883750375,23.502286523721235,25.93115605767717,24.80598316989775,25.980208536304467,18.19910120538483,22.349432471780027,9.473725907600098,11.029925291728905,0.0,39.70326522346366,14.561899259621253,3.0102579816875954,-2.0434338645982564,16.10410625929872,1.3086031497462765,5.728512575096235,1.2635307906222755,0.35714285714285715,38,1,9,0,2,2,2,0,2,8,1,10,7,0,1,1,4,4.632200000000005,144.47009999999986,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,1,0,0,0,1,0,0,0,0,0,2,0,0,0,0,0,0,0,2,0,0,0,1,0,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl
-72,10.431326583102376,10.431326583102376,0.0,-1.324332824179055,0.3217963284587683,379.33500000000004,366.231,377.932953516,104,0,,,,,1.2222222222222223,1.7777777777777777,2.111111111111111,,,,,,,,,2.3504848129154494,-3.0444439814321724e-07,245.02173091204668,14.55204176387779,11.16604376488167,12.657140431227683,8.523274467653717,4.658652231148882,6.571920348741318,2.900093283309834,3.5667599499765013,1.7331559068704865,2.3822271053704727,0.8647490053321999,1.3601749178448128,0.00935064935064922,5044.140408516554,20.329471502655068,13.441231471118977,9.980745022038876,129.32184048914172,55.6932846618637,0.0,0.0,0.0,0.0,25.21279356529515,0.0,0.0,11.505707213493578,12.586597235060536,0.0,6.544756405912575,12.011146117099809,5.969305287951849,45.01492272312021,37.19618887192968,0.0,5.316788604006331,0.0,12.083681658295921,24.595220025318728,5.316788604006331,0.0,0.0,15.529843393687743,0.0,0.0,0.0,48.61751225951834,57.206170100065535,0.0,2.853276129399244,0.0,0.0,5.316788604006331,0.0,123.46000000000001,24.022292234199618,19.802129157825057,0.0,27.448496154717972,0.0,18.85540176945533,0.0,0.0,0.0,35.89115550403864,3.504115666440577,8.22,10.040017846644831,20.841607247837405,27.152762765600066,0.0,-2.689766733854036,-1.9473989040060475,0.0,0.336111111111111,0.0,0.75,18,1,7,0,0,0,0,0,0,8,1,10,9,0,0,0,0,-3.6157999999999992,61.193200000000026,2,0,0,0,0,0,0,0,2,2,2,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,[H+].[H+].C(C[N-]C(C[S-])C(=O)[O-])NC(C[S-])C(=O)[O-].O=[Tc+3]
-73,10.584863998068363,10.584863998068363,0.18478210471431344,-0.9731668433834442,0.23534851940832763,268.36,252.23199999999997,268.055148992,94,0,0.3210473161366026,-0.4800581876213447,0.4800581876213447,0.3210473161366026,0.9375,1.25,1.4375,32.117973233388526,10.294723390122991,2.1572833387602626,-2.142514813708917,1.888042519966846,-2.4519406479987182,7.800106127154906,-0.1396266148670223,2.2195735086784696,3.733039038910127,216.07820003461552,12.55204176387779,8.588478626053002,10.377333008052831,7.523274467653717,4.666221318491023,5.931132382558375,3.0550437136342454,3.785340456974467,1.867814213664729,2.5981109570049505,0.9527044082939515,1.5232738127266443,-0.44000000000000006,2381.602374811998,15.56,8.6822388841901,6.209877378121285,104.6152152271049,20.846631997694075,12.083681658295921,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,25.257578296025983,0.0,0.0,0.0,24.595220025318728,0.0,19.802129157825057,37.19618887192968,0.0,10.633577208012662,0.0,12.083681658295921,24.595220025318728,0.0,0.0,0.0,10.633577208012662,0.0,0.0,25.257578296025983,58.83056704919975,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,98.66000000000001,24.022292234199618,9.589074368143644,0.0,11.505707213493578,13.08951281182515,0.0,0.0,0.0,0.0,35.89115550403864,10.213054789681411,0.0,7.757371119229585,21.169727996136725,22.817918031410095,0.0,-1.5767694773382601,-1.4362723607961705,0.0,0.7124691358024691,0.0,0.75,16,4,6,0,0,0,0,0,0,6,6,8,9,0,0,0,0,-1.0683999999999991,66.55900000000003,2,0,0,0,0,0,0,0,2,2,2,0,0,0,0,0,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,C(CNC(CS)C(=O)O)NC(CS)C(=O)O
-74,11.543126150809371,11.543126150809371,0.3047972923290836,-5.2892860347412345,0.2828005970016605,451.2250000000001,436.10500000000013,451.0294149399998,158,0,0.48070359158881004,-0.3874194759592037,0.48070359158881004,0.3874194759592037,1.0689655172413792,1.8275862068965518,2.5517241379310347,31.270249946406963,10.128415125977085,2.4557340850006026,-2.172795908726927,2.5731531518019755,-2.332340145279728,7.602407164700775,-0.05028899312359323,3.2947756080021318,1.5388658009875276,1142.7011888600757,20.97432701575866,14.233713533022371,16.0225679150222,13.556261991000508,7.956356204832666,10.982098063183216,6.109572546247861,8.939234146235945,4.175352010826876,6.327067865850944,2.955237654579864,4.55440273345793,-1.7700000000000002,3243561.6159513467,20.500664020434805,7.177914282971538,3.9765414789221922,160.53920911379836,29.630152551738888,24.639219238009446,23.038956329886588,0.0,0.0,15.645394246264342,13.491541415764965,24.082032132704285,4.310631369623587,0.0,0.0,0.0,12.393687143226153,12.934202039277459,47.59462765293694,32.45644940541606,0.0,23.919729816894773,0.0,24.539800333979777,6.606881964512918,25.04832729275524,0.0,0.0,0.0,0.0,0.0,15.645394246264342,73.73180054259143,22.70133805499811,0.0,6.22790117073487,25.04832729275524,0.0,16.811055159151717,0.0,210.98999999999995,46.79207654475704,24.236562962296546,0.0,0.0,16.811055159151717,0.0,17.22173979732044,16.794381749487947,0.0,23.78631409417703,14.523686159305,38.82918409728013,0.0,39.0954049761003,20.508803334348144,1.2305993069944803,0.0,0.0,0.4987489608659561,-0.7985456034265561,-10.419750627718003,0.4166666666666667,29,5,15,0,1,1,0,3,3,12,5,17,6,0,1,1,4,-1.0755000000000006,91.10800000000003,0,2,2,0,0,5,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,1,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CN2C=NC3=C(C2=N1)N=CN3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)O)O)O
-75,11.464629629629629,11.464629629629629,0.06509259259259292,-0.5530555555555561,0.5931780138128533,166.21999999999997,152.10799999999998,166.099379688,66,0,0.18402836543597015,-0.38432900062349395,0.38432900062349395,0.18402836543597015,1.0,1.3333333333333333,1.6666666666666667,16.267135264329642,9.856993470495814,2.243521776911015,-2.2201764959180297,2.259971086275101,-2.2259903848572797,6.092876357255585,-0.11215430052476433,2.0815718239857546,3.2182820430560355,266.9604403037665,9.464101615137755,7.932812155153448,7.932812155153448,5.464101615137754,4.039673304168718,4.039673304168718,3.3476860060609384,3.3476860060609384,2.6845099562530783,2.6845099562530783,1.3743214660391936,1.3743214660391936,-0.8900000000000001,416.3143647971509,9.20000900090009,2.8660772407781185,1.12191561963263,72.59444869174104,5.106527394840706,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,49.98736691903956,0.0,6.103966387748303,9.901064578912528,5.783244946364939,0.0,0.0,0.0,33.7989151865108,0.0,22.29241812027707,0.0,0.0,0.0,0.0,0.0,0.0,16.99373872895395,4.794537184071822,0.0,27.694948798762496,22.29241812027707,0.0,0.0,0.0,37.3,6.103966387748303,9.901064578912528,0.0,5.783244946364939,11.146209060138535,11.146209060138535,0.0,27.694948798762496,0.0,0.0,0.0,0.0,0.0,11.464629629629629,9.636851851851851,2.9327777777777793,0.06509259259259292,0.0,-0.5530555555555561,7.12037037037037,0.0,0.5,12,1,2,1,0,1,0,0,0,2,1,2,0,0,0,0,1,1.6028,47.76180000000003,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C(=O)C(=C(C1O)C)C)C
-76,12.254752299067777,12.254752299067777,0.2839588057445199,-1.2028023431594865,0.4760517938218617,327.34100000000007,306.17300000000006,327.15426877199997,128,0,0.29979753509430107,-0.3935668564309144,0.3935668564309144,0.29979753509430107,1.391304347826087,2.0869565217391304,2.652173913043478,16.564985045719474,10.12220438381866,2.4767058808214273,-2.278624030552041,2.357703401704103,-2.4524896180198676,5.7240336020415015,-0.022139395963500667,2.9764317528080264,2.0092028003813365,650.1326758888065,16.886386867018626,13.170606388559033,13.170606388559033,10.845443010499071,7.266731699028592,7.266731699028592,5.9952176949226565,5.9952176949226565,4.145899102026435,4.145899102026435,2.922385610015821,2.922385610015821,-1.88,172400.8799861465,15.994630332491234,5.637781873881697,2.4318430871788297,132.08078540064977,39.7401528518208,29.817148215763496,6.22790117073487,5.948339280986494,5.559266895052007,0.0,4.794537184071822,0.0,4.9839785209472085,0.0,0.0,0.0,21.143015948031568,13.275573153412061,20.056445138322168,17.453588333505085,0.0,9.967957041894417,0.0,24.539800333979777,49.11831829399506,10.35380407912383,0.0,0.0,20.258996087603443,17.453588333505085,0.0,0.0,84.24592866183995,4.736862953800049,0.0,0.0,4.794537184071822,0.0,0.0,0.0,125.39000000000001,31.146682298492696,20.11411936859394,0.0,12.22795808395115,17.453588333505085,0.0,0.0,35.842745140583006,0.0,9.967957041894417,4.736862953800049,5.55765164399093,0.0,24.283824404761905,29.36994619609654,-0.020804017594691304,0.8396603626018315,0.0,-4.141338288401783,-0.11775155895691602,5.228811257502185,0.6923076923076923,23,4,10,0,2,2,0,1,1,9,4,10,3,0,1,1,3,-2.5113999999999965,82.69410000000002,0,3,3,0,0,2,1,0,0,0,0,0,0,0,0,4,1,0,0,0,0,1,0,0,0,0,0,0,0,3,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CN(C2=C1C(=O)N=C(N2)N(C)C)C3C(C(C(O3)CO)O)O
-77,12.053739851401739,12.053739851401739,0.14828601965537969,-1.9849968679223806,0.07969886490551384,627.5970000000003,586.2690000000005,627.248682232,248,0,0.2170339403088087,-0.39357893930003907,0.39357893930003907,0.2170339403088087,0.813953488372093,1.3488372093023255,1.813953488372093,16.735696386206588,9.93907343161652,2.525768095331994,-2.483870347681481,2.306015856470048,-2.695876364145814,5.772185565327248,-0.34101780343142984,2.950021422678542,2.41733167961611,944.2497825292016,32.593129169275656,23.625269469114592,23.625269469114592,20.194415980848277,13.314140801217787,13.314140801217787,10.179691349413956,10.179691349413956,6.843639300180907,6.843639300180907,4.7775568066573,4.7775568066573,-2.4000000000000004,922998295.3956567,36.78999630177515,16.610292329174364,9.297098522691043,245.22498323848782,80.54457397001667,79.34738050030815,12.580053458670426,17.721539188054518,0.0,0.0,14.383611552215466,0.0,0.0,0.0,0.0,0.0,20.771211599071872,19.820645893538753,78.97781971021313,24.00769971118407,0.0,15.950365812018994,0.0,106.41248503492088,19.820645893538753,0.0,0.0,0.0,15.950365812018994,0.0,0.0,0.0,170.32183819929747,38.12560055148748,0.0,20.771211599071872,0.0,0.0,0.0,0.0,303.13,123.1834585174423,60.03036789501292,0.0,6.286160523129555,0.0,20.771211599071872,0.0,0.0,0.0,15.950365812018994,18.947451815200196,22.646399884064756,0.0,46.822008961565516,89.22597361392867,0.0,-2.131924130002335,-4.65910074759465,-18.77685739025575,0.5401664749604582,0.0,0.8333333333333334,43,11,19,0,2,2,0,0,0,16,11,19,14,0,2,2,2,-7.298999999999998,137.23750000000007,0,8,8,0,0,0,0,0,0,0,4,4,0,0,0,0,3,0,0,0,0,0,0,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)CO)O)O
-78,11.065038723835624,11.065038723835624,0.4508292391030484,0.4508292391030484,0.5994511537501939,403.5300000000001,374.2980000000002,403.23721054800006,156,0,0.14118315065616335,-0.5072776531884864,0.5072776531884864,0.14118315065616335,0.8333333333333334,1.4333333333333333,2.066666666666667,16.256283378246504,10.05382319847499,2.1951076172948603,-2.213147427269437,2.3271082375566396,-2.2043961214544407,5.900801619593097,0.312430718792639,3.4596001077497083,1.4871936641135508,980.7800659687219,20.338288046437583,17.34858767369265,17.34858767369265,14.759152830872496,11.023742357600714,11.023742357600714,8.474034654916883,8.474034654916883,6.258626429017388,6.258626429017388,4.677669288970419,4.677669288970419,-2.6999999999999997,17101910.40464129,19.274604211536303,8.578065111159802,4.10864335041212,177.11097993230763,10.423315998847038,17.894694685883472,0.0,0.0,0.0,0.0,9.799819461700956,9.967957041894417,0.0,0.0,12.13273413692322,76.12778038920078,35.2900262843675,5.516700717616262,5.106527394840706,22.40817398459965,0.0,19.76777650359537,0.0,38.7727993035292,31.49581422765663,53.85242546892819,0.0,5.749511833283905,5.316788604006331,11.50524905251859,5.749511833283905,0.0,51.053329522086386,13.08951281182515,0.0,36.81018947509803,42.7255224855342,0.0,10.902924932081056,0.0,64.52000000000001,0.0,5.106527394840706,0.0,0.0,5.749511833283905,72.80361540346907,25.683286491704038,6.3273200747645415,24.26546827384644,37.21729924452492,0.0,0.0,0.0,13.708377561691957,15.566125846956476,3.881780480455625,1.247620727303267,12.18878169647761,6.567870205278909,6.006110148502825,0.0,0.4166666666666667,30,2,6,0,2,2,2,1,3,6,2,6,6,0,2,2,5,4.2706000000000035,119.94950000000003,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,4,1,0,0,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCN(C1)CC2=CC(=CC(=C2O)CN3CCCC3)NC4=NC=NC5=CC=CC=C54
-79,13.072852826953657,13.072852826953657,0.1631640698600476,-1.957542803062492,0.05273570451691243,695.6760000000004,650.3160000000004,695.28613036,274,0,0.30293567157031737,-0.4812292624533588,0.4812292624533588,0.30293567157031737,0.9375,1.5625,2.0416666666666665,16.7099034591361,9.956525712348904,2.486122725064337,-2.4465931667397327,2.2618563478580116,-2.6649779661764423,5.919313219398817,-0.301904256328507,3.0102573872414826,3.355374068484253,1143.4041348105254,36.877586219651825,26.677095371039325,26.677095371039325,22.371625233550763,14.71438623697463,14.71438623697463,11.015161455165565,11.015161455165565,7.091952939913044,7.091952939913044,4.571096268802206,4.571096268802206,-3.830000000000001,5912000660.977313,42.192639800769754,19.86220755979217,12.64958374303687,273.99794718206005,76.64511230770371,73.1812885539595,6.290026729335213,29.535898646757527,0.0,5.969305287951849,28.76722310443093,0.0,0.0,0.0,0.0,20.268296022307258,20.268296022307258,13.213763929025836,78.41151351894715,41.79136445783893,0.0,21.267154416025324,5.733667477162185,113.72174680477967,13.213763929025836,0.0,0.0,0.0,27.000821893187506,0.0,0.0,0.0,158.82944751607414,47.7723491499029,0.0,40.53659204461451,0.0,0.0,0.0,0.0,342.69999999999993,128.3249442468264,59.09439726270627,0.0,12.706982146055566,0.0,20.771211599071872,6.923737199690624,0.0,0.0,21.267154416025324,25.050783733403037,17.042649522282062,0.0,84.14070661882,69.05030869104542,5.214226977786655,-5.728217596381334,-5.978317148616955,-14.76833149734043,2.526974432404569,0.0,0.7407407407407407,48,12,21,0,1,1,0,0,0,15,11,21,20,0,1,1,1,-6.5146000000000015,156.93399999999988,1,5,5,0,0,0,0,0,1,1,7,6,0,0,0,0,4,1,0,0,0,0,0,1,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C
-80,14.415792786121818,14.415792786121818,0.02169555562553427,-1.7647368367712313,0.023563481227949188,1154.2530000000002,1082.6849999999993,1153.530491952,446,0,0.24534452498003304,-0.5079666451556014,0.5079666451556014,0.24534452498003304,0.6987951807228916,1.3493975903614457,1.9879518072289157,16.258805653098086,10.012610768260432,2.394577675577136,-2.2966913309205346,2.2190056216926286,-2.6032931888067106,5.991365223714575,-0.14198511977002434,4.528800838530397,1.156530216016581,3003.7628224239893,60.328758441211704,45.78903472634958,45.78903472634958,39.57673784735627,27.025566508178358,27.025566508178358,20.70859935305231,20.70859935305231,13.831656795696816,13.831656795696816,9.576742733189677,9.576742733189677,-9.409999999999998,6.652959261646433e+17,62.782386210316034,29.876585791134108,18.563272745101496,475.27152823356994,84.39935395280766,54.08423846646758,0.0,70.88615675221807,0.0,0.0,57.53444620886186,4.9839785209472085,0.0,0.0,44.179309741689295,67.34801834957025,67.63940459069829,26.02371485110261,67.74750099854327,81.78908168429913,0.0,67.7029427297491,17.385241000485763,126.39041726182504,26.241151182250643,84.07277474392603,0.0,5.749511833283905,59.31843239038136,0.0,5.749511833283905,0.0,175.5269346510259,76.7969110776399,5.917906046161393,75.61405673810577,67.25194376568358,0.0,10.902924932081056,0.0,453.3199999999999,133.01009843238833,67.74750099854327,0.0,81.90674862104349,34.14457753324952,0.0,41.689541651074535,44.309786244840765,0.0,62.803032998898615,11.46733495432437,0.0,0.0,170.89632794840747,44.106904281303464,12.691174721471214,-9.81929566237548,2.016572659234037,4.249983389312372,1.3583326626469345,0.0,0.46296296296296297,83,17,29,0,2,2,2,2,4,15,15,29,30,0,2,2,6,-4.175500000000019,293.77209999999997,0,1,1,0,0,3,2,1,0,0,12,12,0,0,0,2,11,2,0,0,1,2,0,0,0,0,0,12,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6
-81,14.00623111051776,14.00623111051776,0.03964842237920818,-1.6071150259182698,0.017691672643729176,791.9149999999995,742.5229999999998,791.316676768,298,0,0.32086494203186305,-0.4800633854486977,0.4800633854486977,0.32086494203186305,0.7547169811320755,1.3962264150943395,1.9811320754716981,33.114606038042076,10.080645273505075,2.3955689995799574,-2.3024722292788797,2.252871414827086,-2.592891613667284,8.763112011752257,-0.14181094247681572,3.5732488560403026,3.2679342115439436,1384.6075685053913,40.249983418768025,28.82320685530607,30.45620001716152,24.830090471239846,16.21443091412477,18.702464785837346,11.801797003472657,14.354081753303447,7.427872050524022,9.87565091482419,4.714903494114692,6.983957409810544,-4.880000000000002,81603605212.66646,46.14078137988363,23.634972170070448,17.94201016045085,311.7148115222634,71.40926388185181,30.209204145739804,5.959554568743835,47.257437834812045,0.0,5.969305287951849,48.143239389282066,0.0,0.0,0.0,21.587795952773448,32.10410811463005,31.016041648244737,19.007418857986547,48.2573620514871,80.77409364428118,0.0,26.1670641468758,45.128077072770964,81.19679633536984,31.139976431231304,0.0,0.0,0.0,61.40282675616063,0.0,0.0,21.587795952773448,136.583756223318,43.150834656646396,0.0,44.94575136048208,4.992404732635669,0.0,0.0,0.0,419.7199999999999,102.44336612649026,43.150834656646396,0.0,62.658882708692616,6.4208216229260096,21.587795952773448,4.899909730850478,0.0,0.0,26.259559148660994,45.242199734976005,0.0,0.0,116.88018923075134,18.751011487077523,37.5447152937639,-8.375647787029726,-7.824660469303449,-0.29772112030077613,-0.3203903472777767,1.9758370456522822,0.6428571428571429,53,19,23,0,1,1,0,0,0,14,12,25,25,0,1,1,1,-6.651600000000016,193.3843999999999,1,0,0,0,0,0,0,0,1,1,9,8,0,0,1,2,4,7,0,0,1,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,2,0,C1CC(N(C1)C(=O)C(CSSCC(C(=O)O)N)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N
-82,3.543301468352875,3.543301468352875,1.0832753295776258,1.0832753295776258,0.3775801844850937,286.508,248.20399999999995,286.309647216,122,0,-0.0006871617108059449,-0.3169583365436763,0.3169583365436763,0.0006871617108059449,0.6,1.1,1.65,15.104076226561212,10.261807692033212,1.9697794264126622,-2.171693480714186,1.8992969661289336,-2.274126942448655,4.562262786868833,0.297687772608392,2.477248206160542,3.023489814408229,171.8598074086035,14.891058768174391,14.13960175092508,14.13960175092508,9.846065214951233,8.691323985169799,8.691323985169799,5.29464967599996,5.29464967599996,3.6365357929915403,3.6365357929915403,2.23266334596596,2.23266334596596,-0.16,25604.83745887536,19.84,16.89307855626327,14.253359117566182,126.62280296480618,20.850275542869472,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.771211599071872,84.58609414491723,0.0,0.0,0.0,0.0,0.0,20.850275542869472,0.0,46.4544980907759,58.902807653213166,0.0,0.0,0.0,15.950365812018994,0.0,0.0,0.0,63.80271738406364,0.0,0.0,46.4544980907759,0.0,0.0,0.0,0.0,39.33,0.0,0.0,0.0,0.0,0.0,39.26853843547545,45.317555709441756,0.0,0.0,41.621487141941344,0.0,0.0,0.0,2.485118100906167,10.387153275364284,0.0,0.0,0.0,5.067000897581255,17.060727726148293,0.0,1.0,20,3,4,0,0,0,0,0,0,4,3,4,16,0,0,0,0,1.677300000000001,90.53910000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,CCNCCCNCCCCNCCCN(CC)CC
-83,13.056601143946615,13.056601143946615,0.19396469982238362,-1.230483569460841,0.19664518982877827,516.6390000000004,476.31900000000036,516.294785,204,0,0.33343817738315323,-0.27307901075139396,0.33343817738315323,0.27307901075139396,0.5675675675675675,0.918918918918919,1.2972972972972974,16.21539633578743,10.008316406449158,2.4414138954278317,-2.3574837360337635,2.2235501993215188,-2.591464973165662,6.284570350922571,-0.14681493387235423,2.873437068216575,2.365832427554185,894.5430190089556,27.53480494807372,22.533026575780077,22.533026575780077,17.742018482667124,13.472962845989398,13.472962845989398,9.315607130757094,9.315607130757094,6.446449557631943,6.446449557631943,4.118436911729669,4.118436911729669,-3.3000000000000003,90101975.36062586,29.927225539619137,14.44207243911765,6.927441002137614,218.84534491179053,0.0,11.49101057623066,0.0,11.814359458703011,11.814359458703011,12.062229024676144,38.777787659689196,9.589074368143644,0.0,0.0,65.5302755041343,31.75930659853792,26.1790256236503,0.0,28.76722310443093,35.69094794208217,0.0,19.599638923401912,5.917906046161393,79.06152178217057,26.1790256236503,23.801164850570913,0.0,0.0,0.0,9.589074368143644,0.0,0.0,81.46961248913439,19.178148736287287,5.917906046161393,79.06152178217057,23.801164850570913,0.0,0.0,0.0,115.38,41.60885398824356,28.76722310443093,0.0,31.75213015371957,25.683286491704038,45.28292541510595,18.228060320501644,0.0,27.694948798762496,0.0,0.0,0.0,0.0,82.18622125953128,0.0,-0.19396469982238362,-3.8361571974468784,-1.2208380074757437,9.46770991131776,8.597028733895964,0.0,0.6296296296296297,37,0,10,0,2,2,0,0,0,6,0,10,14,0,2,2,2,3.867200000000003,137.98899999999995,0,0,0,0,0,0,0,0,0,0,6,6,0,0,0,4,0,0,0,0,0,0,0,0,0,0,2,8,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,CCCCN1C(=O)C(C(=O)N(C1=O)CCCC)C=CC=C2C(=O)N(C(=O)N(C2=O)CCCC)CCCC
-84,10.703822541362223,10.703822541362223,0.011914761274880448,-1.9457690854119425,0.1957010789415613,342.297,320.12100000000004,342.11621152399994,136,0,0.18674967040039508,-0.3935791313563902,0.3935791313563902,0.18674967040039508,1.0434782608695652,1.6521739130434783,2.130434782608696,16.71493647229137,9.983419525548271,2.4629715596813826,-2.414723196826519,2.2421925924505985,-2.6114357736245792,5.563945931694145,-0.324272816791913,2.5667978588859155,2.905883436326844,364.91610038067034,17.73168632863937,11.99016988966061,11.99016988966061,10.776493325277775,6.843323420088616,6.843323420088616,5.165164619610536,5.165164619610536,3.5336224752919985,3.5336224752919985,2.10208388768056,2.10208388768056,-0.7300000000000002,84219.20454790577,20.314903457566228,8.937565236662351,4.637265712935827,130.49026570928865,55.12048225039755,48.83173110198641,12.576187252464768,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.213763929025836,55.12048225039755,6.286160523129555,0.0,0.0,0.0,55.12175783132163,13.213763929025836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,115.4739014422027,14.268263091671919,0.0,0.0,0.0,0.0,0.0,0.0,197.36999999999998,68.33552176034746,35.43370155311605,0.0,6.286160523129555,0.0,0.0,0.0,0.0,0.0,0.0,19.68678069728151,10.03986040249433,0.0,10.703822541362223,75.60260256571765,0.0,0.0,0.0,-15.716137986058625,-1.6301475235155785,0.0,0.9166666666666666,23,8,11,0,1,1,0,0,0,11,8,11,8,0,1,1,1,-5.554599999999994,69.81040000000002,0,8,8,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)O)O)O)O)O
-85,10.752195380900842,10.752195380900842,0.17597511102506158,-1.0190482015279085,0.6729175806460092,399.18399999999997,385.07199999999995,398.996755928,110,0,0.32031550708200335,-0.5079622287384964,0.5079622287384964,0.32031550708200335,1.2380952380952381,1.9047619047619047,2.4761904761904763,126.91270439267541,10.070029280435874,2.129777414888128,-2.1076375313894253,2.283197383388772,-2.317189250902584,14.111949552201468,-0.13799868603928217,2.4370376270304077,2.1170256080762413,642.6219189998244,15.405412915006313,10.992147448830051,13.149645740006374,9.952397498181153,6.1917794934441535,7.270528639032315,4.509592366813664,5.6717830492011485,2.8336335042851215,3.6766483611413854,1.7364765146935688,2.426357684117246,-1.7999999999999998,46537.670525772664,15.586236643466329,6.770645339771641,4.33336478443896,135.04858732074987,20.683585220643646,23.290376328999677,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,6.06636706846161,70.97334615246072,0.0,3.5701822710653963,19.744454927553285,28.560175915019904,0.0,0.0,5.733667477162185,12.462662452073971,0.0,51.59820324199366,0.0,17.248535499851716,10.470530430962235,0.0,17.248535499851716,22.590870627068057,22.22420090678122,11.21535880699783,3.5701822710653963,5.563451491696996,42.46456947923127,0.0,0.0,0.0,92.78,12.011146117099809,9.901064578912528,0.0,12.170333456209914,11.49902366656781,9.133633762762392,0.0,36.39820241076966,6.06636706846161,22.590870627068057,15.577057825802939,6.562563775510204,2.1209616339128248,10.752195380900842,18.038071973266987,6.357584679567246,0.429741337984598,10.923539637354788,0.2686749148358456,0.0,0.0,0.13333333333333333,21,4,5,0,0,0,2,0,2,4,3,6,5,0,0,0,2,2.7435,86.65500000000002,1,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CC(C(=O)O)N)I
-86,13.83027541187666,13.83027541187666,0.019671634419351713,-1.557057342631864,0.0519973536804361,648.7619999999996,600.3780000000002,648.3595104959998,256,0,0.32841750564618954,-0.5079666451556014,0.5079666451556014,0.32841750564618954,1.0,1.6304347826086956,2.1956521739130435,16.37268705346965,9.99536209516777,2.398952517174387,-2.3109787864263303,2.211696798737494,-2.5900349206593916,5.955518972385401,-0.1468036845492787,3.4700599048625262,2.2524398383967985,1235.7744441933687,34.551312806018764,26.517067447966244,26.517067447966244,21.598039663670964,15.315532096829754,15.315532096829754,11.932535269143033,11.932535269143033,7.519974289066055,7.519974289066055,5.1127909082812035,5.1127909082812035,-4.44,4716202958.387598,37.74576163152241,17.89374046793116,11.814441307891261,267.69890926621883,53.370860158878145,23.875034320727785,12.001395397891795,23.628718917406022,0.0,5.969305287951849,24.170553468922957,4.794537184071822,0.0,0.0,25.980208536304467,62.64193698910228,19.51033443475116,12.145807216896262,39.292268104881224,35.55757877410171,0.0,20.85027554286947,28.11131321028362,95.60931187011603,13.08951281182515,29.828919765543436,0.0,5.749511833283905,33.15136824350555,0.0,5.749511833283905,0.0,105.17975403478756,30.393507543285118,5.917906046161393,58.43877120539892,29.25787300648211,0.0,0.0,0.0,275.79,65.91119473884598,39.292268104881224,0.0,56.39977175171832,18.405094737549014,0.0,23.95638106746432,12.13273413692322,13.847474399381248,20.942770544654664,17.201002431486554,0.0,0.0,70.28548238261065,36.57684452043317,17.338449509799556,-4.050362865843019,0.3296096922396392,0.2613365784968429,5.425306848929829,0.0,0.6,46,12,16,0,1,1,1,0,1,9,9,16,17,0,1,1,2,-1.7274999999999903,168.99569999999983,1,1,1,0,0,0,0,1,1,1,5,4,0,0,1,2,3,3,0,0,1,0,0,0,0,0,0,4,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CC(C)CC(C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCN=C(N)N)N
-87,14.475858823308473,14.475858823308473,0.052249133664625136,-1.4336276161542212,0.01681179562117171,962.1039999999994,902.6319999999995,961.4228560879999,366,0,0.32247070416201257,-0.48122926245046976,0.48122926245046976,0.32247070416201257,0.6911764705882353,1.2794117647058822,1.8970588235294117,32.16636692470711,10.012583885290757,2.3378873993129603,-2.272667594464182,2.1950016397965033,-2.600898514295678,7.981018478792881,-0.1388504934992705,3.985992964127431,1.6392746845298622,2358.847953233789,49.58863594413508,37.36561924220875,38.18211582313647,32.53502395169811,21.63301710517577,23.026863955293116,15.720923989794233,16.706522549447723,10.501159662366895,11.14511021322627,6.953121383270751,7.442757537351977,-7.470000000000001,367234154425970.5,53.14773101590216,27.237015837680932,17.72904618495719,394.9365839836976,69.28274588710038,36.753960551652376,5.959554568743835,35.443078376109035,0.0,11.938610575903699,43.348702205210245,4.9839785209472085,11.761884949391115,0.0,48.53093654769288,54.88517933381784,61.218582967772285,12.369160903912501,48.56935226225598,76.00605340222874,0.0,46.852667186879614,22.193407164122224,87.61761795829585,25.098135602083346,90.13914181238766,0.0,0.0,49.101734055524545,0.0,0.0,11.761884949391115,139.85541445025072,57.61876234135261,0.0,48.924939092872506,78.31071556678087,0.0,10.902924932081056,0.0,384.09,96.59831195573909,48.56935226225598,0.0,57.45006233513848,22.57368458498924,10.902924932081056,24.286048595768733,42.595045982382736,24.454870388896232,51.845071919515284,17.201002431486554,0.0,1.459917529728488,120.30045316428799,34.96576300035373,19.45998823531474,-7.145756674324519,7.903547870141706,5.402054953074165,-0.6793014119096414,0.0,0.4090909090909091,68,16,23,0,0,0,2,2,4,12,13,24,29,0,0,0,4,-1.4575000000000014,252.49439999999962,2,0,0,0,0,3,2,0,2,2,8,6,0,0,1,2,8,3,0,0,0,2,0,0,0,0,0,6,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)O)N
-88,11.936761102018657,11.936761102018657,0.02062432489448196,-1.0322394127404046,0.6584658110086407,352.4740000000001,324.25000000000006,352.20384475599997,138,0,0.17816736808261,-0.39274805990460787,0.39274805990460787,0.17816736808261,1.3076923076923077,2.0384615384615383,2.730769230769231,16.288564122102276,9.470053801574005,2.651327947785898,-2.577683772597914,2.6571698273569284,-2.5810710195643214,6.01493032472281,-0.12905633362111193,2.803708329799005,1.8551202939319829,822.1263327090908,18.905412915006313,16.04279797854043,16.04279797854043,12.160467921493334,9.646925803673703,9.646925803673703,9.098601094767712,9.098601094767712,7.8596183494653475,7.8596183494653475,6.610886113835909,6.610886113835909,-1.63,655619.1558401993,17.7673787001735,5.438967813764534,2.063003317550351,155.42505883018032,10.213054789681411,5.601050810983688,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,5.920434318855644,37.49305346197392,62.670896104219096,16.747886984954953,6.103966387748303,15.007591973753234,5.783244946364939,0.0,0.0,28.58369907727774,58.6624308662725,0.0,35.45028948747406,0.0,11.840868637711289,0.0,0.0,0.0,0.0,27.70131693477834,4.794537184071822,40.424567714989024,46.95741366754052,35.45028948747406,0.0,0.0,0.0,57.53,17.12000766812877,15.007591973753234,0.0,28.9519535542459,12.841643245852019,17.567030683064544,0.0,19.075777413358384,6.076020106833881,38.68810034361704,0.0,0.0,0.0,11.936761102018657,22.51436245832891,0.3746858728059135,6.471532255055885,0.0,9.200925191064078,8.085066454059891,0.0,0.6086956521739131,26,2,3,4,0,4,0,0,0,3,2,3,0,2,0,2,4,3.185600000000002,100.92860000000005,0,2,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC#CC1(CCC2C1(CC(C3C2C=C(C4=CC(=O)C=CC34C)C)O)C)O
-89,13.887085283327451,13.887085283327451,0.0039740119737545765,-1.2347251865670603,0.024363764484467247,900.0729999999999,838.5849999999996,899.4323581520001,346,0,0.3257060748720454,-0.5079666451760156,0.5079666451760156,0.3257060748720454,0.6507936507936508,1.1904761904761905,1.7777777777777777,32.166366572444275,10.03739164774606,2.303297719396889,-2.253832058469339,2.1148484083421417,-2.5783450459195576,7.9810167038043955,-0.14186924408336243,3.2333762331699814,2.1362194621039157,1864.8568191991692,46.8984014998231,35.686354839139916,36.50285142006764,29.873227909149634,20.240392773534666,21.634239623652014,14.939749015995158,15.925347575648646,9.11787330396299,9.76182385482237,5.8733027275700085,6.344707248361037,-6.42,12055595280549.623,52.71773066055098,28.232860422934184,21.786095181274376,369.83960283532446,64.63157744921229,29.916875149875747,5.959554568743835,41.35025810546054,0.0,5.969305287951849,38.55416502113842,4.794537184071822,11.761884949391115,0.0,56.31204387861251,73.29027407136685,12.965578028838586,25.676110046885686,48.56935226225598,65.04100291154734,0.0,37.217520228044314,28.11131321028362,82.58160828267711,38.18764841390849,65.72420659954848,0.0,5.749511833283905,54.41852265953088,0.0,5.749511833283905,11.761884949391115,131.88902531148594,51.197940718426594,5.917906046161393,50.65766387447928,59.589708348790154,0.0,0.0,0.0,351.6499999999999,97.16303675688992,48.56935226225598,0.0,62.696658591657766,16.87975659014078,0.0,23.894619086314336,62.56781306212392,0.0,42.209924960679984,17.201002431486554,0.0,1.3927839455429634,107.35586186150597,36.445970367979484,18.162721215290066,-6.059416082585338,9.018201835681186,2.4505662903834935,2.066643899535517,0.0,0.4878048780487805,63,15,21,0,0,0,2,0,2,12,12,22,28,0,0,0,2,-2.270100000000005,236.6846999999996,1,0,0,0,0,0,0,1,1,1,8,7,0,0,1,1,7,3,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,CC(C)CC(C(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N
-90,13.856287412801482,13.856287412801482,0.027846018422740038,-1.5579750215929369,0.11817711086746119,680.8030000000001,632.419,680.3533624959999,266,0,0.32841750564618954,-0.4796434213427617,0.4796434213427617,0.32841750564618954,0.8367346938775511,1.4285714285714286,1.9795918367346939,16.37265958933545,10.011134495118785,2.39315724318594,-2.297135949924019,2.201867421744563,-2.577759667731824,5.953945688093372,-0.14664590423896628,3.5553367171287094,1.6763195188231006,1438.1126379081825,36.08684671195151,28.133182843002153,28.133182843002153,23.25983570621944,16.489524783135085,16.489524783135085,12.769324316913892,12.769324316913892,8.199183998986525,8.199183998986525,5.669601103686834,5.669601103686834,-4.819999999999999,33662719199.74361,38.62630188122212,18.6507526869399,11.980197849764672,285.73310800945654,42.1137864137194,18.12552248744388,6.041840829147961,29.535898646757527,0.0,5.969305287951849,23.97268592035911,4.794537184071822,0.0,0.0,74.51114508399735,49.651832720950054,12.965578028838586,18.69056362280884,38.98027789411234,35.50520393470938,0.0,26.167064146875802,11.651573523323577,89.18849024719002,13.08951281182515,71.7905736680101,0.0,0.0,27.00082189318751,0.0,0.0,0.0,100.02085180055454,41.60886635028295,5.917906046161393,51.16057945124389,60.6636706846161,0.0,0.0,0.0,220.26000000000002,78.36313087411006,38.98027789411234,0.0,31.725127320851996,12.841643245852019,11.126902983393991,11.823646930541102,30.33183534230805,44.179309741689295,21.267154416025324,5.733667477162185,0.0,0.0,79.0199323433819,29.447911385192914,7.7261777441184325,-4.424236179796061,12.645436961385998,0.025861796853504426,4.725582615529986,0.0,0.4857142857142857,49,8,14,0,1,1,2,0,2,8,7,14,17,0,1,1,3,-0.1277999999999907,180.5757999999996,1,1,1,0,0,0,0,0,1,1,6,5,0,0,0,1,4,1,0,0,1,0,0,0,0,0,0,5,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC3=CC=CC=C3)N
-91,14.68098066370636,14.68098066370636,0.024350592700572715,-1.354864572370573,0.020749413069966853,1052.2039999999997,982.6519999999994,1051.523950028,408,0,0.40762112582227916,-0.5079666451556014,0.5079666451556014,0.40762112582227916,0.7894736842105263,1.5,2.1710526315789473,16.54778938597835,9.984120267756005,2.403626361335982,-2.3082046721396368,2.214158539844814,-2.59193685703768,5.989944899117843,-0.145635617818908,4.137082277063291,1.3550949248141635,2566.2944802920383,54.9859771696336,42.613417584337164,42.613417584337164,36.518187199292484,25.231358064664704,25.231358064664704,18.435603996898156,18.435603996898156,12.748914018581436,12.748914018581436,8.368864655157541,8.368864655157541,-8.570000000000002,2.5163497154222264e+16,58.32038258434047,29.959370784198544,18.727672683292017,439.5517588137447,68.20187257364151,48.60743877268458,5.959554568743835,29.535898646757527,5.907179729351506,12.062545358890265,38.743606358013814,14.573052889090853,0.0,0.0,62.73286550153853,86.25602866388392,56.760371173277434,11.890771566461538,53.30621521605603,53.46517830374313,0.0,51.752576917730096,22.377645733121433,120.91361756804204,19.634269217737724,114.03217101262095,0.0,5.749511833283905,43.36806657836237,4.794537184071822,5.749511833283905,0.0,139.41539257974216,52.952611268595916,5.917906046161393,92.39286703680061,96.64029327531716,0.0,0.0,0.0,367.64,89.67457475604847,48.56935226225598,0.0,88.45942043645745,30.519844355323485,5.563451491696996,48.01686172583907,56.31204387861251,6.06636706846161,51.84507191951529,16.20419790812442,5.351966517102852,0.0,125.6883497596133,36.18303306351601,12.85175234523466,-5.781574461155557,10.813114440740843,6.698369137586646,3.8616558640279015,0.0,0.4423076923076923,76,13,24,0,1,1,2,2,4,13,11,24,29,0,1,1,5,1.3053000000000043,277.5337999999998,1,0,0,0,0,3,1,1,1,1,8,7,0,0,1,4,7,2,0,0,1,1,0,0,1,0,0,7,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CN=CN2)NC(=O)C(CCCCNC(=O)C(CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5=CN=CC=C5
-92,10.290158280522187,10.290158280522187,0.06449987402368396,-0.9967637471655324,0.3865877202060018,204.22599999999997,188.09799999999998,204.111006992,82,0,0.3199673002511152,-0.4802914829781201,0.4802914829781201,0.3199673002511152,1.2857142857142858,1.9285714285714286,2.4285714285714284,16.370077804235564,10.120537301544987,2.0915734178036485,-2.0519747890125632,1.9735263098687983,-2.2988783570338667,5.724570732838644,-0.13847505218010708,2.0941545265697425,3.2126370503436243,195.7803006655144,10.974691494688164,7.901158216239633,7.901158216239633,6.536581260209189,4.446378816135652,4.446378816135652,3.0110278945843305,3.0110278945843305,1.712104902187022,1.712104902187022,0.9330471410405953,0.9330471410405953,-1.1400000000000001,871.1682830530129,12.86,7.281450122748824,7.50609880875532,82.09511041370612,21.263510870849927,6.041840829147961,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,6.4208216229260096,19.386399651764595,0.0,6.544756405912575,19.802129157825057,11.938610575903699,0.0,5.316788604006331,5.733667477162185,25.30430569792599,13.08951281182515,0.0,0.0,0.0,11.050456081168516,0.0,0.0,0.0,41.28301900655822,9.589074368143644,0.0,19.26246486877803,0.0,0.0,0.0,0.0,112.65,17.98045140505166,9.589074368143644,0.0,6.544756405912575,19.386399651764595,6.4208216229260096,0.0,0.0,0.0,5.316788604006331,15.946722266843597,0.0,0.0,20.359480655694583,19.409948566611625,5.265379477408247,-1.8928402672797504,-0.8106724510791972,1.8317762660619805,0.5035944192491808,0.0,0.75,14,5,6,0,0,0,0,0,0,4,4,6,8,0,0,0,0,-0.7571999999999981,49.967700000000015,2,0,0,0,0,0,0,0,2,2,2,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,C(CCNCC(=O)O)CC(C(=O)O)N
-93,9.93011574074074,9.93011574074074,0.0,-5.085841049382717,0.39516281316799673,290.0,283.952,288.865240792,69,1,0.3658515961666844,-0.3703998114085068,0.3703998114085068,0.3658515961666844,0.9090909090909091,1.0909090909090908,1.0909090909090908,,,,,,,,,1.5894951972794726,0.0,178.48611332922962,8.577350269189626,4.902306491626285,8.54926437811668,4.1547005383792515,1.9397450409115942,5.302837343240459,1.5245929581144417,5.266599197370875,0.6016800319118705,3.6100801914712237,0.19594845631448443,1.7635361068303603,0.9093506493506494,63.5798078911789,14.434292167320338,4.232377394580319,5.196156348425059,75.11461489673353,24.680173805850607,0.0,0.0,0.0,5.586143196832128,15.19152465357577,9.130096569862658,0.0,0.0,0.0,0.0,0.0,20.105364780611374,0.0,53.91563515632464,15.19152465357577,0.0,0.0,0.0,5.586143196832128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.19152465357577,30.266317002682737,29.235461350474033,0.0,0.0,0.0,0.0,0.0,0.0,135.29000000000002,20.777667850407898,9.130096569862658,0.0,20.105364780611374,0.0,0.0,0.0,0.0,0.0,0.0,24.680173805850607,19.86023148148148,0.0,31.962685185185187,8.195987654320987,-2.9027777777777786,0.0,0.0,0.0,0.0,-10.171682098765434,1.0,11,5,7,0,0,0,0,0,0,3,5,10,2,0,0,0,0,-1.3848000000000003,30.094999999999995,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(O)(P(=O)(O)O)P(=O)(O)O.[Tc]
-94,10.317008097643534,10.317008097643534,0.2520638088947904,-0.7207175366837528,0.3223626398753842,320.47300000000007,288.217,320.23514488399996,130,0,0.30285111400203624,-0.4812302537956734,0.4812302537956734,0.30285111400203624,0.6521739130434783,1.1304347826086956,1.608695652173913,16.365175389864746,10.157654925083751,1.9214113826100405,-1.9269022032064997,2.0118428828498494,-1.9183485194547591,5.66060070706918,-0.13660358382662058,2.5320376219749345,3.3931271856925544,378.348024645943,17.012379111734035,14.199652228032813,14.199652228032813,11.270055610029663,8.696831756636259,8.696831756636259,5.451634036886726,5.451634036886726,3.2735009211876003,3.2735009211876003,1.9706625096140844,1.9706625096140844,-1.6099999999999999,100276.28594307334,21.39,18.439043648847473,20.39,140.66472867706386,10.213054789681411,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,55.028982477597054,51.36657298340809,13.027703587438928,0.0,15.007591973753234,5.969305287951849,0.0,0.0,0.0,64.20821622926012,6.606881964512918,48.60816085467105,0.0,0.0,0.0,0.0,0.0,0.0,22.789242042146178,4.794537184071822,0.0,64.20821622926012,48.60816085467105,0.0,0.0,0.0,57.53,5.969305287951849,4.794537184071822,0.0,6.4208216229260096,13.027703587438928,51.36657298340809,0.0,0.0,0.0,48.60816085467105,10.213054789681411,0.0,0.0,10.317008097643534,17.148441934565426,0.0,-0.7207175366837528,0.0,26.11589853412339,0.30603563701806613,0.0,0.55,23,2,3,0,0,0,0,0,0,2,2,3,15,0,0,0,0,5.189100000000005,97.45160000000006,1,1,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,C(CCC=CCC=CCC=CCC=CCCCC(=O)O)CCO
-95,12.05372879398673,12.05372879398673,0.06774941540280355,-1.148256087814168,0.18768847182327328,337.38000000000005,314.196,337.175004216,132,0,0.3256964378680337,-0.5079666451760156,0.5079666451760156,0.3256964378680337,1.2083333333333333,1.8333333333333333,2.375,16.368323644868013,10.047760755342912,2.2258620304073906,-2.174004967734057,2.1072928234453143,-2.487957796343606,5.865104277230137,-0.1417481710119764,2.512961340514439,2.52159281911282,584.0321368669306,18.11251969619286,13.182716914880427,13.182716914880427,11.29060145563268,7.413422632604956,7.413422632604956,5.325291023256055,5.325291023256055,3.288602105286389,3.288602105286389,2.01837139842951,2.01837139842951,-2.8100000000000005,130784.56000573347,19.237192071731947,9.356127180621133,6.966492065653312,139.0922506140523,32.7308458251743,11.791352662431866,5.959554568743835,5.907179729351506,0.0,5.969305287951849,9.786941916707491,4.794537184071822,0.0,0.0,12.13273413692322,36.958650497398246,6.544756405912575,6.041840829147961,19.802129157825057,17.836039586047193,0.0,5.316788604006331,22.193407164122224,31.34614652707395,6.544756405912575,29.828919765543436,0.0,5.749511833283905,22.517791035492888,0.0,5.749511833283905,0.0,46.677532439937096,16.00989599106965,0.0,18.405094737549014,29.25787300648211,0.0,0.0,0.0,177.04999999999998,23.960166675599275,14.69560176298435,0.0,31.095466053792336,6.4208216229260096,5.563451491696996,12.13273413692322,12.13273413692322,0.0,10.309193336642,22.30752982632726,0.0,0.0,27.02116572747449,20.79274620161369,16.93065227503172,-1.6597052280292988,4.317791570933845,0.8180381186374155,0.2793113343381479,0.0,0.4,24,9,9,0,0,0,1,0,1,5,6,9,9,0,0,0,1,-1.114999999999997,89.26350000000002,1,0,0,0,0,0,0,1,1,1,2,1,0,0,1,1,1,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)O
-96,12.312106481047678,12.312106481047678,0.022548131810781413,-5.887985525490673,0.09012448248534793,656.331,633.147,656.0434239259998,230,0,0.489547308482057,-0.3874194759592037,0.489547308482057,0.3874194759592037,1.0714285714285714,1.7380952380952381,2.4285714285714284,31.298156734582022,10.097848667222658,2.472501512544471,-2.2125554246218817,2.6820540750159156,-2.3323925891296056,7.664136588714805,-0.3856041679626731,3.424318919471595,1.3713504377450563,1622.1488967492992,31.034804948073717,21.03156965760014,23.714851230599884,19.50123819666936,11.419823274979736,15.906158620010732,8.557541216437654,13.144287778516837,5.67585335040851,10.035662499441825,3.8932443634118594,7.558105706914899,-2.7400000000000007,943845773.6997991,32.17964444297118,12.098396227248816,7.239707827186147,233.9775947064446,35.36382002890107,30.155919955625713,17.692941169337626,0.0,5.687386274683562,23.46809136939651,23.728912239980563,28.64708041763561,8.621262739247173,0.0,12.13273413692322,12.990104268152233,6.06636706846161,29.524930967540428,65.91736551802134,46.1372183602991,0.0,19.51903521063298,0.0,37.5675039214187,12.340549441675103,52.59787818383809,0.0,0.0,5.733667477162185,11.50524905251859,0.0,23.46809136939651,74.25441698514733,36.10076487126484,10.114318268765572,24.819056249870794,36.920108423375524,0.0,11.16387793838399,0.0,311.2699999999999,71.32943737913874,48.70275272149839,0.0,22.545192207916013,0.0,19.317424342916773,29.09352092794073,0.0,0.0,32.62069262551243,10.470530430962235,60.82219510891037,0.0,51.73133872231731,31.96640013596589,5.316422378759615,0.022548131810781413,4.94152118558924,-5.442763806285486,0.09236990948506718,-17.033365099886137,0.3888888888888889,42,7,21,0,1,1,1,2,3,17,6,24,12,0,1,1,4,1.0647,135.8533,0,2,2,1,0,4,0,0,0,0,0,0,0,0,0,5,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C1=CC=CC=C1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O
-97,10.38476894051796,10.38476894051796,0.33688316905329807,-0.6587577043361972,0.2338742804794036,444.397,411.133,444.15252829599996,136,0,0.3028395565321837,-0.481230389785217,0.481230389785217,0.3028395565321837,0.7083333333333334,1.125,1.5833333333333333,126.91270441774134,10.029339081541345,1.9733713595539975,-2.036223470806418,2.140183744135841,-1.9295727522598045,14.11191741575602,-0.13665371049409514,2.5626347744668885,1.7740544019300062,427.9698144101164,17.459972868926737,14.942322372343222,17.099820663519544,11.681540550352057,9.645187165718989,10.723936311307149,6.762845411042493,8.008477630229303,4.5193512608707165,5.238517357929491,3.0241898998914953,3.3837729484208827,-0.5800000000000001,200305.78451142987,21.46269854824936,14.736994271194776,12.795737303593443,161.12312880872955,5.106527394840706,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,76.34095036618334,59.5495211244663,9.991003893991406,0.0,9.901064578912528,28.560175915019904,0.0,0.0,0.0,89.89150272096417,0.0,33.39910203660883,0.0,0.0,0.0,0.0,0.0,22.590870627068057,11.075832682792555,11.21535880699783,3.5701822710653963,89.03413258973515,24.26546827384644,0.0,0.0,0.0,37.3,5.969305287951849,4.794537184071822,0.0,0.0,6.4208216229260096,12.841643245852019,79.76267161494852,0.0,0.0,46.856338900914494,5.106527394840706,1.316306267542496,2.3550350434256213,10.38476894051796,8.558259397830989,1.471083966246342,-0.6587577043361972,8.8998043450494,16.79349974372339,0.0,0.0,0.6666666666666666,24,1,2,0,0,0,1,0,1,1,1,3,15,0,0,0,1,6.989600000000006,110.51980000000007,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,C1=CC(=CC=C1CCCCCCCCCCCCCCC(=O)O)I
-98,11.595730032753842,11.595730032753842,0.05348733938019645,-0.6280711451247158,0.6241187204813929,389.1449999999999,377.049,388.976020484,106,0,0.3330455535511161,-0.5068498468333159,0.5068498468333159,0.3330455535511161,1.3,1.95,2.55,126.91270438405873,10.10953619871535,2.321117956422329,-2.120214866109388,2.2084772040485823,-2.316342111142236,14.111949062992617,-0.19698925389243857,2.718507258159226,1.8716694636006685,555.8799850291874,14.698306133819765,10.465862758179664,12.623361049355987,9.46923425058676,6.011120830603012,7.089869976191173,4.330914131477382,5.493104813864865,2.828763202039394,3.6927949536532925,1.7576283783210565,2.3374101741133035,-1.6399999999999997,33173.94407131703,14.76255105525579,6.207034130159708,3.4682759691527347,128.34822233930316,9.94411597857734,5.749511833283905,0.0,0.0,11.814359458703011,5.969305287951849,9.589074368143644,4.794537184071822,0.0,5.063217724965349,6.06636706846161,46.70787787861428,12.841643245852019,9.991003893991406,24.327727530792806,40.37453537372292,0.0,5.063217724965349,0.0,25.683286491704038,0.0,27.33273496814722,0.0,5.749511833283905,0.0,0.0,5.749511833283905,22.590870627068057,27.953409866460916,25.64202175887811,3.5701822710653963,24.825916360475023,18.19910120538483,0.0,0.0,0.0,83.91,17.78366474665486,19.490138947056174,0.0,25.011976702061933,15.054221618956754,5.563451491696996,0.0,18.19910120538483,22.590870627068057,0.0,4.8375885837366335,0.6929313114134545,1.988766718280517,38.902672034455044,9.932947675754313,0.8640972222222225,-1.4102467101180822,5.016101465524481,0.6327302824680527,0.0,0.0,0.3076923076923077,20,1,6,0,1,1,1,0,1,5,1,7,4,0,1,1,2,1.5366,76.32380000000002,0,0,0,0,0,0,0,1,0,0,3,3,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC(=O)N(C1=O)OC(=O)CCC2=CC(=C(C=C2)O)I
-99,12.609592029343112,12.609592029343112,0.0,-1.4629079515695673,0.18006935535509563,449.44600000000014,433.3180000000001,449.043969512,150,0,1.0,-0.5431936360750652,1.0,0.5431936360750652,1.4827586206896552,2.206896551724138,2.7586206896551726,,,,,,,,,3.0899846977944736,2.9999960969219093e-06,888.3029573045144,20.421920772951363,15.831241749342379,19.46423491119783,13.383447812959858,7.889819814299287,9.818227415534837,5.727022204670701,7.72169567727425,4.007969622376085,6.0214939549346385,2.858795066654032,4.733832591185785,-1.6400000000000006,1769662.0462891753,23.637114114120088,9.91020969811702,4.592714060960755,195.51080209995203,30.525972197617726,24.219439178242695,10.843243482610035,0.0,11.814359458703011,29.557286032607934,14.48898409899412,4.9839785209472085,0.0,23.098670827325854,5.15571272675054,5.573104530069267,18.24271391849024,18.273226565520602,58.62187651720078,51.725579056590746,0.0,15.200676855804016,5.15571272675054,11.4157136421167,32.31299813097696,22.34413460843948,0.0,0.0,45.71426950861716,5.131558479839333,0.0,23.098670827325854,71.37428229715474,23.958063089752144,0.0,5.693927994848461,21.805919340341557,0.0,0.0,0.0,159.27,29.199378388771557,19.490138947056174,0.0,58.39837878763518,11.325958136816055,16.236695608785215,31.361542802412096,0.0,0.0,20.29406843544071,10.470530430962235,4.98954231139303,2.440255521322717,46.4496713892438,18.936561712357967,5.884949593642188,-2.379658593771148,-0.922237339380197,0.0,0.06917807168344825,2.698404000174868,0.4,29,3,11,0,2,2,0,1,1,11,2,14,7,0,1,1,3,-4.869899999999997,99.00410000000002,1,0,0,1,0,1,0,0,1,1,3,3,0,0,0,3,1,1,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]
-100,11.664238452371464,11.664238452371464,0.23145736882716061,-3.865703995022737,0.24742195085362984,352.4760000000001,313.16400000000004,352.26112177809006,140,0,0.47189033741056674,-0.328990857452792,0.47189033741056674,0.328990857452792,0.782608695652174,1.2173913043478262,1.6956521739130435,31.204693713506128,10.068308757632158,2.213965137836243,-2.235147056110366,2.426758368970749,-2.3693971697620766,7.469291398463817,-0.8699654462348488,2.4271321849143304,3.402996576320905,318.2054529277149,17.606601717798217,15.758773813316585,16.6532010043165,10.767766952966369,9.190048160398053,10.685493275408383,7.330914349879151,8.784423673430066,3.7688611944090176,4.7865866951107625,2.2367234261459386,2.9834498415478015,0.06999999999999998,54583.77570653838,23.07,13.370723036187018,18.251241504304485,143.11906490065886,9.376442460447098,13.151638370425493,0.0,0.0,0.0,7.822697123132171,9.047494323423635,4.565048284931329,0.0,0.0,64.71113180602472,6.4208216229260096,0.0,27.749897912544487,22.988985068802066,7.822697123132171,0.0,0.0,0.0,71.13195342895074,40.90153628296998,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,50.27797874341707,13.612542608354964,0.0,71.13195342895074,0.0,0.0,0.0,0.0,55.760000000000005,7.822697123132171,9.458459887683805,0.0,6.606881964512918,17.634669228120117,12.841643245852019,51.36657298340809,0.0,21.143015948031568,6.923737199690624,9.047494323423635,22.325908227232215,0.0,9.55896256801945,0.0,0.0,0.0,0.0,12.31288965009083,3.4427583814047353,2.1650367288083263,1.0,23,1,5,0,0,0,0,0,0,3,1,6,16,0,0,0,0,4.747100000000004,96.47270000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,9,0,CCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C
-101,12.119125596825814,12.119125596825814,0.03733696288496535,-0.8803355559874106,0.3402814677014595,368.4700000000001,336.21400000000006,368.2198887439999,148,0,0.30283976862798156,-0.48123038866621615,0.48123038866621615,0.30283976862798156,1.1923076923076923,1.8846153846153846,2.5384615384615383,16.36531408256451,9.875479852863611,2.40326971467551,-2.1722357734986857,2.3335795188435644,-2.2174122439620056,5.899941509134613,-0.13687615793867797,2.8293609415590066,2.5115563962216507,498.52987443926474,19.526733258565955,15.601555084894699,15.601555084894699,12.345443010499071,9.653784029152808,9.653784029152808,7.213302318381639,7.213302318381639,4.935567610275741,4.935567610275741,3.3906872418517864,3.3906872418517864,-1.5300000000000002,392542.70767095505,22.510866366979972,11.965359418975444,8.23274728446209,154.84498457237095,15.319582184522117,11.566489892729878,0.0,0.0,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,38.33824228213641,19.26246486877803,37.51909858402682,12.207932775496605,29.703193736737582,17.535795180681728,0.0,0.0,11.835812092322787,83.33988620444734,0.0,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,45.063310140700445,14.383611552215466,11.835812092322787,71.13195342895074,12.152040213667762,0.0,0.0,0.0,111.9,30.01305015577124,24.596666341896878,0.0,37.249776384433915,19.26246486877803,19.26246486877803,0.0,12.152040213667762,0.0,6.923737199690624,5.106527394840706,0.0,0.0,34.68757515482437,28.684517833603763,0.0,-2.0621854826226897,0.0,6.93414182195215,2.089284005575742,0.0,0.75,26,3,6,1,0,1,0,0,0,5,3,6,13,1,0,1,1,2.6541000000000015,97.62740000000005,1,2,2,0,0,0,0,0,1,1,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,CCCCCC(C=CC1C(CC(=O)C1CC(=O)CCCCC(=O)O)O)O
-102,14.041850235400176,14.041850235400176,0.10990532776399897,-1.8676228486288389,0.03404339413663554,1008.0999999999996,942.5799999999996,1007.47124576,392,0,0.24548631393372802,-0.39367907097694455,0.39367907097694455,0.24548631393372802,0.625,1.125,1.6527777777777777,16.27716105204082,10.005386795894353,2.374131487937584,-2.2895867612519636,2.1944368237094083,-2.6323396700240185,5.9894124677149625,-0.13793924185276396,3.9674645745482082,1.4670615852710396,2413.0107323660204,53.23274660296392,40.22989745830258,40.22989745830258,34.10961001436807,23.2645289224999,23.2645289224999,17.850529850087344,17.850529850087344,11.492663150029996,11.492663150029996,7.646141259397945,7.646141259397945,-7.48,1551692078022473.8,57.10188832236472,27.211958536400594,16.844896128639768,413.49738725857605,78.99485301352921,48.33472663318368,0.0,59.071797293515054,0.0,0.0,47.94537184071822,0.0,0.0,0.0,62.37841094707412,49.800293743250265,36.36223337247216,31.96645311043502,68.37148142008104,69.97472222559612,0.0,52.83507595700419,11.651573523323577,120.34171632207283,19.75852033493841,71.92105017116157,0.0,0.0,53.58476491321917,0.0,0.0,0.0,164.78306513744377,60.787015086570236,5.917906046161393,58.084316650934525,60.794147187767564,0.0,10.902924932081056,0.0,401.6999999999999,133.46579730778228,68.37148142008104,0.0,43.92919389014295,11.126902983393991,17.82666213177168,6.923737199690624,74.64162158714882,0.0,52.83507595700419,5.733667477162185,0.0,0.0,134.4862832185265,63.996352133147475,7.000569161112499,-9.26030469013803,3.1287016189894556,-1.5392893415319806,3.1876878998940748,0.0,0.48936170212765956,72,16,25,0,1,1,2,1,3,14,15,25,27,0,1,1,4,-4.980900000000015,256.02059999999955,0,4,4,0,0,1,1,0,0,0,10,10,0,0,0,0,10,1,0,0,0,1,0,0,0,0,0,10,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)N)NC(=O)C4CCC(=O)N4
-103,11.697716089006361,11.697716089006361,0.20734099632864034,-0.6291499657943458,0.3702304656076352,326.81999999999994,303.63599999999997,326.128486896,122,0,0.3403366898951666,-0.4936000208421527,0.4936000208421527,0.3403366898951666,1.2272727272727273,1.9090909090909092,2.5454545454545454,35.495691468254535,10.016019858748535,2.524087746791438,-2.1015146399724856,2.339866885207224,-2.2658087533602522,6.301067264163281,-0.1493489915770033,3.2952749289133494,1.51052059045887,468.052211223495,15.838652525367095,12.977212961115566,13.733141907134021,10.660632368723611,7.857084988635792,8.23504946164502,5.470031338390293,5.906467118862278,3.6975592008732723,3.9495355162127574,2.3009996167939475,2.42698777446369,-1.2599999999999998,156644.18902082497,17.099521957668152,8.392914402104827,5.180678728404984,136.24535923977655,14.210588861400147,5.749511833283905,5.601050810983688,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,24.442583136084536,50.45167034231509,5.022633313741326,19.820645893538753,19.005126045471968,17.570245178184365,0.0,0.0,0.0,44.628896125304365,19.820645893538753,29.288101587587764,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,11.600939890232516,31.391001992474294,14.268263091671919,0.0,39.02784531432067,24.26546827384644,5.022633313741326,0.0,0.0,48.06,5.601050810983688,4.794537184071822,0.0,5.969305287951849,24.84327920728008,37.853619947913955,0.0,0.0,31.18920547353706,0.0,25.811528751632665,15.957998854119937,5.815368085340651,11.697716089006361,0.7131239457624361,-0.6291499657943458,0.63714456411558,7.383373193988827,4.8616190473443055,3.4239172972273573,0.0,0.5882352941176471,22,0,4,0,1,1,1,0,1,4,0,5,10,0,1,1,2,4.001400000000003,85.34800000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,CCOC(=O)C1(CO1)CCCCCCOC2=CC=C(C=C2)Cl
-104,11.786888227513227,11.786888227513227,0.5474214747627444,-1.5108822016460908,0.2522360785567407,335.31300000000005,314.14500000000004,335.13286463199995,132,0,0.32050805389653525,-0.48007541887068883,0.48007541887068883,0.32050805389653525,1.2173913043478262,1.826086956521739,2.3043478260869565,16.541888838259467,9.954781776763477,2.4486160675571864,-2.4221110203463057,2.1970999558380795,-2.6772006509564266,5.8393075675477775,-0.20293835359800944,2.4554287860825124,2.8232140343492045,459.5867518571769,17.731686328639373,12.377512990555763,12.377512990555763,10.66681021554499,6.842751341720072,6.842751341720072,5.20157016991606,5.20157016991606,3.321961576408221,3.321961576408221,2.140140701329656,2.140140701329656,-1.79,66426.7149498902,19.257147571900045,8.1718350680183,5.11127391376869,130.96244473531405,41.53021721833771,30.39558082154083,6.22790117073487,11.814359458703011,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,0.0,0.0,6.923737199690624,13.027703587438928,39.54658408537833,17.78366474665486,0.0,10.633577208012662,5.733667477162185,49.96804081489232,6.606881964512918,0.0,0.0,0.0,16.367244685174846,0.0,0.0,0.0,81.4401382828063,19.120474506015512,0.0,13.344558822616634,0.0,0.0,0.0,0.0,191.43999999999997,67.43485032636947,24.596666341896878,0.0,0.0,0.0,6.923737199690624,0.0,0.0,0.0,10.633577208012662,20.683585220643643,5.249571995464853,0.0,33.612217129161124,42.19250332965295,5.240409029352482,-2.7072855515663043,-2.6136464107247837,-6.004011663307299,0.5302421419669796,0.0,0.75,23,8,11,0,1,1,0,0,0,8,7,11,6,0,1,1,1,-4.151699999999997,73.736,1,3,3,0,0,0,0,0,1,1,3,2,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)O)N)CO)O)O
-105,11.094181941295037,11.094181941295037,0.02245370370370381,-4.836914446334088,0.6295048211179244,261.25499999999994,250.16699999999997,261.03070807200004,94,0,0.4485386186800869,-0.5079666451758839,0.5079666451758839,0.4485386186800869,1.3529411764705883,1.8823529411764706,2.3529411764705883,32.25181337482436,10.071477609282747,2.2076374254037066,-2.087123814372569,2.1089554104106023,-2.3511600697033526,7.808854885711579,-0.13531895953411785,2.1854961677445095,2.6296662178678907,494.7222932109412,13.052041763877789,8.606877039643535,9.423373620571262,7.776675564742526,4.5196066280800995,5.88475499975021,3.307164267781164,4.329292820411651,1.8821475930592109,2.257032382406073,1.134888966921052,1.466071059171682,-1.6400000000000001,3741.5694391786,13.425104166666666,5.126533005206717,4.808270420401464,97.77306112754479,15.023280304652598,11.791352662431866,0.0,0.0,0.0,16.368305869601457,4.552749873690364,4.794537184071822,8.417796984328938,0.0,12.13273413692322,24.117007251546227,0.0,0.0,27.054696869581534,16.368305869601457,0.0,0.0,5.733667477162185,12.462662452073971,0.0,29.828919765543436,0.0,5.749511833283905,5.733667477162185,0.0,5.749511833283905,0.0,30.088220369959814,25.797444821297145,0.0,5.563451491696996,24.26546827384644,0.0,0.0,0.0,126.92,22.410146698749415,13.212334168400758,0.0,12.170333456209914,5.563451491696996,0.0,24.26546827384644,0.0,0.0,4.183085432649707,15.392944745693255,32.52404947550646,0.0,11.094181941295037,9.017574910359002,5.995385487528345,-1.191288029100529,4.624556957042077,0.02245370370370381,0.0,-4.836914446334088,0.2222222222222222,17,4,7,0,0,0,1,0,1,6,3,8,4,0,0,0,1,-0.3920000000000004,57.426800000000014,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1CC(C(=O)OS(=O)(=O)O)N)O
-106,12.078656803159973,12.078656803159973,0.061680894702924816,-4.076079822320201,0.21399389602501692,594.6730000000005,549.3130000000004,595.20819508,208,0,,,,,1.0833333333333333,1.8055555555555556,2.5,,,,,,,,,3.131140676907566,1.3855039487199883,917.9687685223345,26.465890847321376,21.8044228500778,24.333991484101304,16.76954661900843,13.607856089341718,17.639671127678493,12.6541017683759,16.387735826234138,10.8167739397566,14.11282048428204,8.955823572656696,11.433640555923423,-0.22051948051948067,61429695.51435637,28.77903573481285,10.74273978266084,5.427107258962244,221.84276190501444,0.0,0.0,0.0,0.0,0.0,222.68591297736785,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.08466622661324,30.982084964823848,0.0,5.316788604006331,46.33741721576192,94.66734595350317,12.297610012659364,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,79.763596324236,14.912664043105377,46.33741721576192,65.71696295955394,0.0,10.638483830704315,0.0,0.0,144.16,21.974946853528643,28.53191635292287,0.0,68.2003463644772,23.072960053836333,50.26499327583423,0.0,0.0,0.0,26.088000203078202,4.552749873690364,30.401063167201116,0.061680894702924816,12.078656803159973,37.153136635238354,-0.17288185768758524,1.12214633132429,0.0,5.0271703295792385,6.738440852135222,-4.076079822320201,0.9615384615384616,36,5,8,4,0,4,0,0,0,6,5,10,8,4,0,4,4,2.128700000000001,137.96070000000003,0,3,3,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C[Se]CC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
-107,10.315555555555555,10.315555555555555,0.025774754346182815,-4.638888888888889,0.10447582166352139,470.27300000000014,447.08900000000017,470.0672859059998,178,0,0.46647404666265296,-0.48113877492695273,0.48113877492695273,0.46647404666265296,0.8666666666666667,1.2,1.4,31.204230788750316,9.958820157115191,2.4035675927279563,-2.2193339183232417,2.253987729658954,-2.4582917595750926,7.4471557684693845,-0.1698994523151939,2.5597928417639744,-3.987882287717133e-07,575.2813677385293,24.86987900907357,14.863089883326545,15.75751707432646,13.31649133190617,7.279894584102058,8.845042955772167,5.348826782754966,6.375381045911547,2.7059671448451033,2.7059671448451033,1.3321999223640657,1.3321999223640657,-2.05,397996.59103746276,32.610559596146196,14.857274033413763,18.008801396874592,166.491780694253,65.43351854589558,24.41586555099321,11.887211334113243,0.0,0.0,25.730612986987722,9.589074368143644,9.35958546900315,0.0,0.0,0.0,0.0,0.0,19.448525210364938,84.3821783830424,32.016773510117275,0.0,0.0,0.0,42.85855960782892,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,121.45685607529873,23.743197021218617,0.0,12.841643245852019,0.0,0.0,0.0,0.0,328.11,75.19605455932955,19.178148736287287,0.0,6.286160523129555,0.0,0.0,0.0,0.0,0.0,0.0,65.20402964675509,8.881944444444445,0.0,61.943677721088434,77.34737575585788,-2.7384259259259256,-5.018888888888888,0.0,-9.127790060468634,-0.760115268329554,-4.638888888888889,0.6666666666666666,30,12,17,0,0,0,0,0,0,11,12,18,10,0,0,0,0,-5.555899999999993,88.53109999999998,3,6,5,0,0,0,0,0,3,3,4,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(C(C(C(C=O)O)O)O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.OP(=O)(O)O
-108,10.341833270345175,10.341833270345175,0.41621220710506424,-0.9772582304526749,0.30283219842265635,202.25799999999998,184.11399999999998,202.142975816,82,0,0.31996852377675633,-0.48008644073946455,0.48008644073946455,0.31996852377675633,1.5714285714285714,2.142857142857143,2.5714285714285716,16.36755219792101,10.157332562233224,2.091774064088756,-2.1008571529449154,1.9473851664113053,-2.312219077531956,5.7694652508394,-0.13819649690233743,2.1056915081324794,3.6553995509345674,215.38681888742906,11.137828201504695,8.603260228092259,8.603260228092259,6.447264862732148,4.404531388485445,4.404531388485445,3.2213060269765417,3.2213060269765417,1.7224397291075877,1.7224397291075877,0.7697036034452296,0.7697036034452296,-1.3,819.1139966635345,12.7,6.198958767180341,5.363967179924344,83.58453923093451,21.473772080015554,6.041840829147961,5.959554568743835,0.0,0.0,5.969305287951849,9.786941916707491,0.0,0.0,0.0,0.0,12.841643245852019,20.640100371266954,0.0,9.901064578912528,11.928859856695684,0.0,4.899909730850478,16.459739686960038,18.88348407499998,20.640100371266954,0.0,0.0,0.0,11.46733495432437,0.0,0.0,0.0,48.617238182801785,4.794537184071822,0.0,12.841643245852019,4.992404732635669,0.0,0.0,0.0,104.94,12.011146117099809,4.794537184071822,0.0,0.0,25.34595422050843,0.0,0.0,18.99525369620486,0.0,4.992404732635669,16.573862349165076,0.0,0.0,16.06024360670194,8.484997637944067,10.82499606324011,-0.5384652410346853,-0.80020313681028,1.043202947845805,0.5049537037037037,3.5869410850760057,0.75,14,5,6,0,0,0,0,0,0,3,3,6,5,0,0,0,0,-0.9451999999999972,55.02160000000002,1,0,0,0,0,0,0,0,1,1,1,0,0,0,1,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CN(C)C(=NCCCC(C(=O)O)N)N
-109,10.109166666666667,10.109166666666667,0.2372685185185186,-0.5358796296296295,0.4044687870668024,218.16099999999994,208.08099999999996,218.04265266000002,84,0,0.5077604277124801,-0.4511522154393801,0.5077604277124801,0.4511522154393801,0.7333333333333333,1.2,1.4666666666666666,16.730846777766654,10.471847616376092,2.1555761009098147,-2.092632421463891,1.9537834309340651,-2.2727069162585587,5.821157461590786,-0.17407882765363508,2.245259337421854,1.5133928317711662e-07,223.71579959655188,11.096011838247808,7.89327193917978,7.89327193917978,7.1815405503520555,4.29067633618932,4.29067633618932,2.6218440206978686,2.6218440206978686,1.4305166433448717,1.4305166433448717,0.7737685669755545,0.7737685669755545,-1.79,2514.690457912476,11.285700227100682,5.83930095854038,4.843966359940342,85.2267618932354,18.947451815200196,0.0,13.213763929025836,0.0,0.0,18.09397620544246,0.0,14.383611552215466,0.0,0.0,0.0,0.0,6.4208216229260096,13.213763929025836,33.33106336741566,18.09397620544246,0.0,0.0,0.0,6.4208216229260096,26.427527858051672,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,44.52150406349413,28.536526183343838,0.0,6.4208216229260096,0.0,0.0,0.0,0.0,88.13000000000001,18.09397620544246,14.383611552215466,0.0,13.213763929025836,13.213763929025836,6.4208216229260096,0.0,0.0,0.0,18.947451815200196,0.0,17.386574074074076,0.0,30.236944444444447,0.0,0.0,-0.9637037037037031,0.0,0.2892592592592593,0.5509259259259258,0.0,0.625,15,0,7,0,2,2,0,0,0,7,0,7,0,0,2,2,2,-0.3703000000000001,43.83500000000002,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1COC(=O)OC1.C1C(=O)OCC(=O)O1
-110,6.5,6.5,0.0,0.0,0.4292328779816255,214.97699999999998,211.953,214.97685659599998,65,1,3.0,-0.5117743371574808,3.0,0.5117743371574808,0.46153846153846156,0.46153846153846156,0.46153846153846156,,,,,,,,,2.3333620347709894,-6.545454543471073e-09,92.14481635314193,12.0,6.2688857711619,7.3730703542799505,6.0,1.4454170624914202,1.4454170624914202,0.0,0.0,0.0,0.0,0.0,0.0,-2.540519480519481,149.33517022534332,78.20290947323099,104.88409077118216,81.55289766673208,88.54421572849176,35.502085332886125,0.0,0.0,0.0,0.0,17.068678152405656,0.0,15.78567466421546,0.0,0.0,0.0,0.0,19.71641066867067,0.0,17.068678152405656,0.0,31.57134932843092,0.0,0.0,0.0,0.0,19.71641066867067,0.0,19.71641066867067,0.0,0.0,0.0,0.0,0.0,17.068678152405656,71.00417066577224,0.0,0.0,0.0,0.0,0.0,142.73999999999998,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,19.71641066867067,51.28775999710159,0.0,0.0,0.0,38.25,0.0,0.0,0.0,0.0,24.75,0.0,0.0,13,0,6,0,0,0,0,0,0,6,0,7,0,0,0,0,0,0.7059500000000001,34.914,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C#N.C#N.C#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3]
-111,11.510774266121388,11.510774266121388,0.0,-3.730992189660007,0.2818766765458303,596.9720000000002,568.7480000000002,595.1090771760001,202,0,0.23754585837789777,-0.36890284425702685,0.36890284425702685,0.23754585837789777,0.7368421052631579,1.263157894736842,1.868421052631579,35.45500614169423,10.167530461185018,2.159273132696951,-2.3354440555527503,2.2818389378136494,-2.439887550584925,7.887622077514432,0.31264309806496376,3.4715056808497544,1.3333325150931206e-06,1661.9437126427088,24.156125291633366,20.41762421061509,23.683610534325997,16.83065104158382,11.400753335749076,12.947072813670639,8.963911391347297,10.52533444881488,6.545488997671644,7.474720231083214,4.491789991371848,5.007229817345702,-2.8599999999999994,155791052.04597163,29.692378765062205,11.483864323072646,5.752875559214433,238.66503050495365,19.76777650359537,11.648808995999854,0.0,10.023291153407584,0.0,0.0,0.0,23.524727763831294,0.0,37.22109948353993,0.0,67.7113426672933,42.993314881727855,26.96228634598282,8.417796984328938,74.99857978209612,0.0,24.83582381463931,5.138973737607942,4.895483475517775,38.126607337177965,60.6636706846161,0.0,22.775711979393847,10.038883468458419,5.687386274683562,0.0,37.22109948353993,66.48031840529575,10.023291153407584,0.0,0.0,65.55915416013387,0.0,44.84251484985889,0.0,123.99999999999999,10.023291153407584,8.417796984328938,0.0,42.1165829590577,5.824404497999927,65.19713597550927,17.820120411606784,12.13273413692322,18.19910120538483,49.99852821260461,10.12295225855515,23.021548532242775,0.0,21.070892532323185,5.193597194188101,6.557584392480955,1.4496541234749558,18.693813763744906,0.0,4.169243762897667,-1.5730009680192119,0.2,38,4,9,0,1,1,3,2,5,6,3,13,4,0,1,1,6,4.437800000000005,159.44459999999978,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,4,2,1,0,1,0,2,0,0,0,0,0,0,0,1,0,0,0,0,3,0,2,0,0,0,0,0,0,0,3,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)S(=O)(=O)N.Cl.Cl.Cl
-112,11.510774266121388,11.510774266121388,0.06973445052718663,-3.730992189660007,0.35772531453108236,487.58900000000017,462.38900000000024,487.17904404000006,178,0,0.23754585837789777,-0.36890284425702685,0.36890284425702685,0.23754585837789777,0.7714285714285715,1.3428571428571427,2.0,32.233117251349896,10.167530462885605,2.1592375811136417,-2.335444041920893,2.2817878802146367,-2.439887538420475,7.887618199045494,0.3126430994566072,3.4715056808497544,1.2984015138967493,1646.8022602270898,24.156125291633366,19.192879339223502,20.00937592015123,16.83065104158382,11.400753335749076,12.947072813670639,8.963911391347297,10.52533444881488,6.545488997671644,7.474720231083214,4.491789991371848,5.007229817345702,-3.7299999999999995,155791052.04597163,21.779986789183134,8.19037969462841,4.158689971961865,202.20575074730536,19.76777650359537,11.648808995999854,0.0,10.023291153407584,0.0,0.0,0.0,23.524727763831294,0.0,0.0,0.0,67.7113426672933,42.993314881727855,26.96228634598282,8.417796984328938,37.77748029855619,0.0,24.83582381463931,5.138973737607942,4.895483475517775,38.126607337177965,60.6636706846161,0.0,22.775711979393847,10.038883468458419,5.687386274683562,0.0,0.0,66.48031840529575,10.023291153407584,0.0,0.0,65.55915416013387,0.0,44.84251484985889,0.0,123.99999999999999,10.023291153407584,8.417796984328938,0.0,4.895483475517775,5.824404497999927,65.19713597550927,17.820120411606784,12.13273413692322,18.19910120538483,49.99852821260461,10.12295225855515,23.021548532242775,0.0,21.070892532323185,5.193597194188101,6.557584392480955,1.4496541234749558,18.693813763744906,0.0,4.169243762897667,-1.5730009680192119,0.2,35,4,9,0,1,1,3,2,5,6,3,10,4,0,1,1,6,3.1724000000000006,137.70059999999995,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,4,2,1,0,1,0,2,0,0,0,0,0,0,0,1,0,0,0,0,3,0,2,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)S(=O)(=O)N
-113,12.07020809712774,12.07020809712774,0.0,-3.47215301398337,0.610586790199417,360.86700000000013,339.69900000000007,360.102289212,128,0,0.27971801594703577,-0.37048348253973623,0.37048348253973623,0.27971801594703577,1.173913043478261,1.7826086956521738,2.3043478260869565,35.453001427135376,10.093006228321235,2.2141347203459603,-2.2991469683733294,2.2877387773504876,-2.3036651325952158,7.904694335163447,0.10022379518063833,2.4569482374392564,2.644998021234892e-06,708.7326060264646,16.328062645816686,12.857953895200101,14.490947057055555,10.286712265874595,7.018489980446884,8.909901518505139,5.344199260769132,7.328356720348397,3.533626522652618,4.659559037989651,2.5220096660014004,3.4400924817547254,-1.8000000000000003,63860.99858752115,19.247169811320752,7.649704142011834,4.835131229043819,141.62006016560932,16.367244685174846,0.0,15.796807705161337,0.0,5.907179729351506,0.0,4.794537184071822,8.417796984328938,4.992404732635669,12.407033161179976,0.0,37.46156607416286,24.90873348703355,10.582869750201336,13.212334168400758,39.798406870376375,0.0,0.0,16.459739686960038,24.157948344295804,24.245191726187034,23.762552697081826,0.0,0.0,16.367244685174846,5.687386274683562,0.0,12.407033161179976,39.629813277760825,9.837253136417502,0.0,29.620453544546848,28.086989413538273,0.0,0.0,0.0,118.85,15.744432865769006,13.212334168400758,0.0,28.82552269713858,5.687386274683562,38.60774686411458,6.06636706846161,12.13273413692322,4.899909730850478,4.992404732635669,11.46733495432437,24.14041619425548,0.0,17.47078199798438,0.0,11.139527974030138,-1.0128640546362404,4.540280139833711,4.32553056179364,1.6184802007222638,-3.47215301398337,0.42857142857142855,23,4,7,0,1,1,1,0,1,4,2,9,3,0,1,1,2,0.9158,93.00410000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,2,0,2,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,CS(=O)(=O)C1=C(C=CC(=C1)C(=O)N=C(N)N)N2CCCCC2.Cl
-114,12.07020809712774,12.07020809712774,0.13059523809523843,-3.47215301398337,0.61686923762607,324.4060000000002,304.2460000000001,324.1256115,120,0,0.27971801594703577,-0.37048348253973623,0.37048348253973623,0.27971801594703577,1.1818181818181819,1.8181818181818181,2.3636363636363638,32.22774651284041,10.093006229476412,2.214127638442869,-2.2991469668178146,2.287729480726878,-2.3036651303322246,7.904693004644093,0.10022394123746996,2.4569482374392564,2.4752977024722393,702.7981766471738,16.328062645816686,12.449705604736238,13.266202185663966,10.286712265874595,7.018489980446884,8.909901518505139,5.344199260769132,7.328356720348397,3.533626522652618,4.659559037989651,2.5220096660014004,3.4400924817547254,-2.0900000000000003,63860.99858752115,16.283443518383198,6.348698317539541,3.7591937559864474,129.4669669130599,16.367244685174846,0.0,15.796807705161337,0.0,5.907179729351506,0.0,4.794537184071822,8.417796984328938,4.992404732635669,0.0,0.0,37.46156607416286,24.90873348703355,10.582869750201336,13.212334168400758,27.3913737091964,0.0,0.0,16.459739686960038,24.157948344295804,24.245191726187034,23.762552697081826,0.0,0.0,16.367244685174846,5.687386274683562,0.0,0.0,39.629813277760825,9.837253136417502,0.0,29.620453544546848,28.086989413538273,0.0,0.0,0.0,118.85,15.744432865769006,13.212334168400758,0.0,16.418489535958606,5.687386274683562,38.60774686411458,6.06636706846161,12.13273413692322,4.899909730850478,4.992404732635669,11.46733495432437,24.14041619425548,0.0,17.47078199798438,0.0,11.139527974030138,-1.0128640546362404,4.540280139833711,4.32553056179364,1.6184802007222638,-3.47215301398337,0.42857142857142855,22,4,7,0,1,1,1,0,1,4,2,8,3,0,1,1,2,0.4940000000000002,85.75610000000003,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,2,0,2,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,CS(=O)(=O)C1=C(C=CC(=C1)C(=O)N=C(N)N)N2CCCCC2
-115,12.334031475931198,12.334031475931198,0.0687792082120322,-1.8060185185185185,0.13731988794151279,778.8120000000006,732.4440000000002,778.3061375320002,300,0,0.3352909901545221,-0.48122192692587507,0.48122192692587507,0.3352909901545221,0.6785714285714286,1.1607142857142858,1.6071428571428572,16.645177771615707,9.979252352174388,2.4584289273437356,-2.356039685982747,2.315201811713219,-2.5915119137844824,6.03374701784142,-0.2793399005463592,3.7819856504219853,4.5321280152558227e-07,2096.9449169543686,41.75590139716267,31.225884802295344,31.225884802295344,26.29994692627876,17.487517399173665,17.487517399173665,13.472951536553472,13.472951536553472,9.945295150011452,9.945295150011452,6.676618644959516,6.676618644959516,-5.85,755851034441.7166,42.88559540128978,17.738179758087703,9.151802474218078,320.6512595760344,61.08408896759206,18.31189916324491,12.393993117083514,0.0,11.814359458703011,17.90791586385555,19.178148736287287,4.794537184071822,0.0,0.0,25.309911580864757,80.51554275513952,64.4545297514355,5.697039313055833,64.45524063804409,41.87431553622632,0.0,20.60153424990708,0.0,90.50494919372096,0.0,104.02592627343535,0.0,0.0,10.633577208012662,0.0,0.0,0.0,106.14181640866636,47.972013742937186,13.847474399381248,71.7186355914151,58.99640832725349,0.0,12.152040213667762,0.0,291.8299999999999,48.61380814418396,34.18574071004052,0.0,37.49764595040705,34.534213839245474,50.60262247625109,6.076020106833881,12.999757306524504,32.923251812739636,38.49626857090412,25.532636974203527,4.338657407407408,0.0,64.88626598858266,68.93932640825285,10.187300074031235,-3.7927143283404643,0.0,-1.1381211305480456,14.912618913947684,0.0,0.358974358974359,56,11,17,0,3,3,0,2,2,10,11,17,13,0,1,1,5,1.402140000000001,200.34839999999977,3,4,4,0,0,2,2,0,3,3,5,2,0,0,0,0,4,0,0,0,0,2,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C.C1(C(C(OC(C1O)O)C(=O)O)O)O
-116,14.646870963242996,14.646870963242996,0.021564065775843355,-1.5247036123330384,0.020236412455222993,1141.4329999999998,1060.7929999999994,1140.55724138,436,0,0.24567554141647388,-0.5079666451556014,0.5079666451556014,0.24567554141647388,0.6329113924050633,1.1772151898734178,1.7848101265822784,32.167581114917,9.998957941139897,2.4012693093317763,-2.3069130499041512,2.211779725730785,-2.60284666922712,7.9830061712939555,-0.14221328178969844,3.896723415071978,1.8692364974064295,2416.3136298090535,58.76828050889666,45.49652166922887,47.12951483108432,37.430977219413975,26.05239554378934,28.840089244024043,19.66788534485892,21.63908246416591,12.69393691026834,13.981838011987096,8.452913116384735,9.413953791256988,-7.130000000000001,2.7477810143744856e+16,66.15098454968903,34.003206868067785,23.393843922042045,468.9396704776436,75.89229473954643,54.08423846646758,5.959554568743835,59.071797293515054,0.0,0.0,52.93777657335389,0.0,23.52376989878223,0.0,56.31204387861251,105.0642773071677,25.93115605767717,12.462662452073971,53.05189923555892,88.55512176104114,0.0,42.117429958894796,39.57864816460799,139.35599529066363,37.10675839234153,65.72420659954848,0.0,5.749511833283905,65.88585761385525,0.0,5.749511833283905,23.52376989878223,166.52111484262323,60.78701508657023,5.917906046161393,83.26468756587396,59.589708348790154,0.0,0.0,0.0,420.8399999999999,119.86918637877274,53.05189923555892,0.0,82.08305824342237,29.05343181981358,0.0,59.61288510316977,44.179309741689295,12.511538367022808,42.20992496067999,28.668337385810926,0.0,2.9102009418678976,141.3843748619367,28.426479750741006,29.15262330200264,-7.082583966855881,3.4607466489302343,4.348793551929276,5.232698242781448,0.0,0.5576923076923077,79,18,25,0,1,1,2,0,2,15,13,27,34,0,1,1,3,-2.1242000000000214,302.22569999999985,0,0,0,0,0,0,0,1,0,0,10,10,0,0,1,2,7,5,0,0,1,0,0,0,0,0,0,10,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,2,0,0,0,0,0,0,0,1,0,CC(C)CC(C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)N
-117,14.691398142427602,14.691398142427602,0.05000563320840312,-1.5531062403531262,0.1415171510156901,943.1929999999999,864.5689999999995,942.5677719360001,376,0,0.3290428843074546,-0.49676821875211863,0.49676821875211863,0.3290428843074546,0.9104477611940298,1.5522388059701493,2.1044776119402986,16.552174686900205,9.911279758656885,2.4416777275851618,-2.3518213531405996,2.25724924990707,-2.6080836456413374,6.047710375690862,-0.16266600285750926,3.7736264351800015,2.23440592467277,1873.8647577241265,50.44613584147465,41.881531076508004,41.881531076508004,31.447012634020172,23.855424497372006,23.855424497372006,19.466505008916858,19.466505008916858,12.862359320376505,12.862359320376505,8.547441418225032,8.547441418225032,-5.1000000000000005,82150109825689.03,56.22423020123873,25.872590493759475,15.460333567253855,396.25841404739816,50.384090133967135,36.02084153762405,11.887211334113243,29.535898646757527,0.0,11.938610575903699,33.561760288502754,4.794537184071822,0.0,0.0,73.94345335737421,87.94624268702826,20.013250011515776,37.63617325640916,57.67341372881542,47.257754169026164,0.0,31.066973877726276,29.589530230806965,168.746067495521,27.749897912544487,29.828919765543436,0.0,5.749511833283905,26.004017369825373,0.0,5.749511833283905,0.0,144.476943076245,54.25084500310068,29.589530230806965,113.32575322615928,24.26546827384644,0.0,0.0,0.0,239.07999999999996,125.99523806856904,43.46282486741528,0.0,37.64303336701339,30.575428193758928,0.0,37.80476338503693,52.0843518555955,34.61868599845312,21.267154416025324,14.210588861400147,17.07673180113978,0.0,116.19285639130064,22.90763685516147,0.6313901129159485,-7.713341827703449,0.032184250805079584,-3.2965630796373215,17.44252897807497,4.5599098512762275,0.7142857142857143,67,5,18,0,2,2,1,0,1,13,5,18,13,0,2,2,3,2.705700000000012,250.06259999999907,0,1,1,0,0,0,0,0,0,0,8,8,0,0,0,2,4,0,0,2,0,0,0,0,0,0,0,5,0,0,0,0,0,0,1,0,1,0,0,0,2,3,0,0,0,0,0,0,0,0,0,1,1,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)NC)C)CC3=CC=C(C=C3)OC)C)CC(C)C)C)C(C)C)O
-118,10.468842592592592,10.468842592592592,0.04731481481481481,-0.4545833333333327,0.5718202114910981,230.25999999999993,212.11599999999996,230.115423676,92,0,0.3326871219576966,-0.4656747792521672,0.4656747792521672,0.3326871219576966,1.125,1.5625,1.75,16.540093312837616,10.360642361408091,1.9940171599420737,-1.9861627536922306,1.8954225304793402,-2.077116071242072,5.866870424278622,-0.13956649795067327,2.245766031802369,0.0,267.5484873557787,13.137828201504695,9.908633882101602,9.908633882101602,7.361478425105242,4.536754553189788,4.536754553189788,2.9117677844215994,2.9117677844215994,1.2067623452890506,1.2067623452890506,0.4357719256547685,0.4357719256547685,-1.62,1679.832991788172,16.796926566117115,9.916984414685052,10.460775444264943,95.35966567225367,14.580253302440804,6.606881964512918,0.0,0.0,0.0,11.938610575903699,0.0,9.589074368143644,0.0,0.0,13.157871367196995,13.847474399381248,11.146209060138535,13.716679505790452,24.169327670584444,11.938610575903699,0.0,0.0,0.0,13.847474399381248,20.32356147030337,24.30408042733553,0.0,0.0,0.0,0.0,0.0,0.0,37.368699441047774,19.06280027574374,0.0,13.847474399381248,24.30408042733553,0.0,0.0,0.0,72.83000000000001,5.969305287951849,9.589074368143644,0.0,19.183069216977685,11.146209060138535,0.0,7.109797541277533,13.847474399381248,0.0,22.631597274797095,5.106527394840706,8.737268518518519,0.0,20.658657407407407,8.19003306878307,0.7832870370370375,-0.8018055555555548,0.0,0.0,9.76885582010582,1.3303703703703704,0.45454545454545453,16,1,5,0,0,0,0,0,0,5,1,5,4,0,0,0,0,0.8334999999999999,59.688800000000036,0,1,1,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=C)C(=O)OC.CC(=C)C(=O)OCCO
-119,11.581176775398456,11.581176775398456,0.10205968326642822,-4.956792901312653,0.2383859998754795,443.2710000000001,428.15100000000007,443.0065713199999,150,0,0.4796304787023371,-0.3874194759592421,0.4796304787023371,0.3874194759592421,1.2592592592592593,1.962962962962963,2.6296296296296298,32.70189611242983,10.12838780870784,2.454383086269121,-2.1750069982545024,2.6199479873982385,-2.332263819777123,8.443733613338331,-0.05009608200058927,3.072772706294889,1.7486518068045351,936.922829022285,19.98276318419594,13.209149668332785,15.89243124133253,12.483782345929075,7.171693428849845,11.397435287200397,5.465793674296739,9.811907485998045,3.609929062678693,6.41891198670896,2.478567389709757,4.908327552321753,-1.1200000000000003,807942.5643023528,20.610070871474175,7.368613596873546,4.4864955586088895,155.7836866917957,30.470408426148595,30.155919955625706,17.692941169337626,0.0,0.0,14.62032461467922,9.090846809503173,24.082032132704285,4.310631369623587,0.0,12.248628994735036,0.0,0.0,12.934202039277459,42.70121605018447,43.85069432563327,0.0,19.51903521063298,0.0,24.539800333979777,12.340549441675103,12.654640149529083,0.0,0.0,5.733667477162185,5.817862777835028,0.0,26.868953609414255,64.43769433357716,22.70133805499811,0.0,6.22790117073487,12.654640149529083,0.0,11.16387793838399,0.0,212.36999999999998,45.76700691317191,24.236562962296546,0.0,16.98174071621902,0.0,0.0,17.22173979732044,0.0,0.0,36.034943088912065,15.36394203371471,37.73222411285094,3.1036377743436314,30.007896952858253,20.336167874814535,6.163911918026421,0.10205968326642822,0.0,-2.9918745793501658,-5.330564168830724,-4.956792901312653,0.5,27,6,14,0,1,1,0,2,2,12,6,17,6,0,1,1,3,-0.8085000000000004,91.33260000000001,0,2,2,1,0,4,0,0,0,0,0,0,0,0,0,4,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)S)O)O)N
-120,11.909399294052616,11.909399294052616,0.00941417698167557,-0.6715860713505537,0.12146958123849405,557.6690000000006,512.3090000000003,557.3315331397299,226,0,0.22001385758019884,-0.7562645105879767,0.7562645105879767,0.22001385758019884,0.5641025641025641,0.9487179487179487,1.3333333333333333,16.516436324771593,10.179622097615846,2.0966671342447816,-2.2789307132302628,2.0386246259160865,-2.2989372995330823,5.841250988568479,-0.13134539229087117,2.9090886967846243,3.7506113991547503,739.3513782599549,29.4680445584345,23.120006221944802,23.120006221944802,18.577493818067946,13.717415608988775,13.717415608988775,9.28337848894223,9.28337848894223,5.825043100474126,5.825043100474126,3.420466441433727,3.420466441433727,-2.8100000000000005,131941435.66106305,36.19,23.10991870094547,20.781044079529057,230.26940510342789,47.17865693440276,0.0,0.0,29.535898646757527,0.0,0.0,23.97268592035911,0.0,0.0,0.0,6.4208216229260096,57.91132938932066,65.33080572095754,0.0,23.97268592035911,29.535898646757527,0.0,25.823230382908708,5.733667477162185,90.39441829772878,39.26853843547545,15.62175907433187,0.0,0.0,16.367244685174846,0.0,0.0,0.0,83.99409025712903,23.97268592035911,15.62175907433187,90.39441829772878,0.0,0.0,0.0,0.0,214.32999999999998,17.721539188054518,39.594444994690974,0.0,57.13191516814478,79.76967375311585,12.841643245852019,6.923737199690624,0.0,0.0,10.633577208012662,5.733667477162185,0.0,0.0,58.103015259397075,41.07362045846706,5.373625259864496,-2.4990445949006923,0.0,5.095141010219219,2.68697594028618,0.0,0.8,39,4,14,0,0,0,0,0,0,9,3,14,23,0,0,0,0,1.2479000000000027,146.00879999999992,0,0,0,0,0,0,0,0,0,0,5,5,0,0,0,3,2,1,6,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)[O-])[O-])[O-]
-121,11.765629989704466,11.765629989704466,0.009622748568386186,-4.830188742366584,0.17221632221460012,528.4700000000003,508.31000000000023,528.0355953199999,190,0,0.3327133873327372,-0.3303365909576747,0.3327133873327372,0.3303365909576747,0.7058823529411765,1.0294117647058822,1.2941176470588236,32.24130450068683,10.115893379944207,2.4889442809881075,-2.132567174507248,2.2134604834740235,-2.3623704067190703,7.871581842778397,-0.19723938888078177,3.1495401538277332,1.6540858870269692,1024.5307325738695,25.844570503761737,17.31588523636555,18.948878398220998,15.623934788966015,9.703848696143732,12.710287814399353,7.308988301191114,10.506947189899947,4.741381211095972,6.916175285926503,3.009376527848099,4.4168574014023125,-2.960000000000001,12459435.969695436,27.28579138748225,10.53397369128374,6.777941608273198,192.0829598554406,9.675177167473267,0.0,10.499876059964349,0.0,43.86497263547313,11.938610575903699,28.283648483668014,9.589074368143644,16.835593968657875,10.126435449930698,12.841643245852019,12.841643245852019,12.841643245852019,12.841643245852019,64.3834939879428,55.803583211376825,0.0,10.126435449930698,0.0,61.86644904337244,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,82.13473471924334,58.6786539899713,0.0,51.36657298340809,0.0,0.0,0.0,0.0,236.09999999999994,79.1451025171932,45.6028170730888,0.0,35.809721941634734,12.841643245852019,0.0,0.0,0.0,0.0,9.675177167473267,9.105499747380728,61.941542671928474,0.0,79.35554195788055,-4.079190498634697,0.0,-6.960844567287397,0.0,-1.0966720791537798,0.0,-9.660377484733168,0.625,34,2,16,0,2,2,0,0,0,12,2,18,11,0,2,2,2,-1.7259999999999964,103.49920000000006,0,0,0,0,0,0,0,0,0,0,6,6,0,0,0,2,0,0,4,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,C1C(C(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(=O)(=O)O)S(=O)(=O)O
-122,13.264805698016374,13.264805698016374,0.04408374540461213,-0.06774687757461884,0.6910307957298656,426.51800000000026,402.32600000000025,426.14820366808993,156,0,0.2579174176174319,-0.49286950780408234,0.49286950780408234,0.2579174176174319,1.1666666666666667,1.9666666666666666,2.7,32.1667155440032,9.99462589546726,2.3134918833757228,-2.294875616601593,2.3494375250800394,-2.352036627752472,8.136137942216289,-0.5246750936478649,2.7693746580819396,1.6438426232073937,1037.037868801463,21.250347897697548,17.252761247892764,18.06925782882049,14.511570350697117,9.844819176315019,10.724471987569913,7.176396467703188,8.549663560829105,5.320480108312171,6.253272939948966,3.8799856403151547,4.680944595862181,-2.87,7346707.867946093,20.404706386276793,8.473377047266103,3.7905691627154456,179.216083848223,14.373635638450576,0.0,18.043780072480384,16.17653601783802,5.907179729351506,0.0,9.589074368143644,0.0,0.0,0.0,4.697371252473543,59.546698086415965,36.852065508906975,14.219595082555067,23.760171528217285,34.159114158295466,0.0,0.0,5.114250125629398,25.139253258511385,32.2090176252307,47.52510539416365,0.0,11.49902366656781,14.373635638450576,11.374772549367124,11.49902366656781,11.761884949391115,48.40280861935973,11.21535880699783,0.0,29.265998990082444,41.51245253639906,0.0,0.0,0.0,71.21000000000001,0.0,9.589074368143644,0.0,22.94108587841854,23.60723156417738,29.77986728691614,11.761884949391115,32.418696287939895,28.653752319937865,11.180617194091008,9.473725907600098,12.509624635301972,1.297348637579136,26.686515606188763,4.446835205319099,3.523945253313039,1.0546277282311396,11.250371909612877,1.7803538114689808,2.8213730167203432,3.129004196264651,0.36363636363636365,30,0,7,0,2,2,2,0,2,6,0,8,4,0,0,0,4,4.012400000000003,115.26090000000002,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,2,0,2,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC1[N+](=NCC(=O)S1)C2=CC3=C(C=C2)N(CCC3)C(=O)C4=CC(=C(C=C4)OC)OC
-123,12.34831537181526,12.34831537181526,0.07211621994620265,-0.922585112315,0.28645937489851125,586.6890000000003,548.3850000000003,586.279134936,226,0,0.3031793327300375,-0.48122192577327993,0.48122192577327993,0.3031793327300375,0.8837209302325582,1.5348837209302326,2.116279069767442,16.368258257091597,9.999815908364026,2.2897900416859964,-2.0275405735741523,2.2936106702909247,-2.158266816953535,6.30304760995539,-0.1375110255359943,3.585257899528587,1.9077823645735246,1776.8376625507944,31.58469300083838,25.396919200236187,25.396919200236187,20.35268206354662,14.438574255813124,14.438574255813124,10.960230940469986,10.960230940469986,8.348645095945498,8.348645095945498,5.771559449595508,5.771559449595508,-4.7299999999999995,2326408735.550129,31.211045009699028,12.644357678008726,6.376432785631756,249.2504341335603,25.497800435582157,0.0,0.0,5.907179729351506,5.907179729351506,11.938610575903699,19.178148736287287,4.992404732635669,0.0,0.0,12.999757306524504,105.5092262146593,46.19789603618672,11.629591048932095,29.3912035259687,47.69271535787905,0.0,15.284745645900749,10.910310778797061,73.6465313127738,0.0,72.83228792409508,0.0,0.0,16.015041561519,0.0,0.0,0.0,49.645666868953235,32.01979198213931,19.76538044554264,80.59907562402543,33.484777742733186,0.0,18.228060320501644,0.0,164.70999999999998,11.938610575903699,29.3912035259687,0.0,43.41555199656844,39.794831421182934,39.093943021774976,0.0,0.0,65.84650362547926,20.277150378536415,0.0,0.0,0.0,58.7508156146375,23.190676318028608,8.395515166940948,-2.4422090621710737,0.0,8.44958362204717,11.322285007183506,0.0,0.36363636363636365,43,5,10,0,2,2,0,2,2,4,5,10,10,0,1,1,4,3.364140000000001,164.72869999999975,2,0,0,0,0,2,2,0,2,2,4,2,0,0,1,1,3,0,0,0,0,2,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)N2)CCC(=O)O)C)C
-124,9.896574030476899,9.896574030476899,0.069332955404384,-3.6666666666666665,0.10659636701039409,331.31,318.2060000000001,331.05865413600003,120,0,0.2940623896050944,-0.31194773137083887,0.31194773137083887,0.2940623896050944,1.6818181818181819,2.3181818181818183,2.772727272727273,32.23961362902437,10.243666299992983,2.016741069969906,-2.026786604296439,1.964369771329439,-2.20204051122694,7.845490156557317,-0.7566262653171419,2.409735220083555,7.634116828819959e-07,631.5209978133536,17.010225400620904,11.409172359414569,12.225668940342295,10.236382105218448,5.534409578599642,7.3827211978641465,3.4986817641827845,4.964721963007487,1.667178071268145,1.667178071268145,1.0315782819145458,1.0315782819145458,-2.7800000000000002,34844.771282408205,19.219999999999995,10.0205194666453,12.263885304178247,125.6685526384179,4.8375885837366335,12.442501750270187,6.19315609577884,0.0,15.204745901966096,0.0,19.84592173127957,0.0,13.679688539067424,10.114318268765572,0.0,12.13273413692322,17.957138634923147,12.80052558942398,22.894754484688477,15.953746644790822,5.261891554738487,10.30076712495354,4.992404732635669,0.0,19.4074075539369,40.20419104061194,0.0,6.19315609577884,5.316788604006331,0.0,0.0,0.0,48.284171761593214,14.955715442770188,21.569365919282898,5.563451491696996,29.518826012785045,0.0,0.0,0.0,167.81,15.204745901966096,18.53211525309451,0.0,13.151638370425493,17.65484046096567,0.0,6.196843571613076,24.522733804315138,0.0,20.13076044132584,9.81464142842885,25.868055555555557,0.0,21.835472525059917,19.922785135289192,0.6205120937263795,0.29865551776266086,3.40472230095742,5.559957255246758,-0.09349371693121689,-3.6666666666666665,0.3,22,2,11,0,0,0,0,1,1,8,2,12,5,0,0,0,1,-0.3888199999999992,74.80870000000002,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,4,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,CS(=O)(=O)O.C1=CC(=CN=C1)C(=NCCO[N+](=O)[O-])NC#N
-125,11.2357074708901,11.2357074708901,0.6156568877551016,-2.8182685736331567,0.264969908886711,351.30800000000005,330.14000000000004,351.11654587199996,138,0,0.3638420257715814,-0.4772608620357091,0.4772608620357091,0.3638420257715814,1.3333333333333333,1.9166666666666667,2.375,16.66194169545948,9.884111661049994,2.5346446707420536,-2.441973887009946,2.3011993823237837,-2.668580682358908,5.758656970042229,-0.2947123707925212,2.4563446936418094,3.012622572901667,497.14408517268225,18.654336059449747,13.078274338140332,13.078274338140332,10.974757414604507,7.0588668253405755,7.0588668253405755,5.530305008715646,5.530305008715646,3.4776420244326283,3.4776420244326283,2.32910517538559,2.32910517538559,-1.79,87482.71626405304,20.255024763619993,7.85480746784784,4.850956259239074,136.3454129507928,40.32315148580995,24.91878112775783,0.0,5.907179729351506,5.7871111525705965,11.938610575903699,9.589074368143644,4.794537184071822,0.0,0.0,0.0,0.0,20.268296022307258,12.145807216896262,49.38997443401908,17.845790305255207,0.0,5.316788604006331,0.0,56.51311355501902,6.606881964512918,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,86.23012677668343,23.85733745981556,0.0,20.268296022307258,0.0,0.0,0.0,0.0,182.84999999999997,67.11831142540589,34.809721131578286,0.0,0.0,0.0,13.847474399381248,0.0,0.0,0.0,10.05365155780638,9.843390348640755,9.46488819601915,0.0,33.092766358137474,51.18865813185799,0.0,-5.9748514266817825,-1.3017564247921396,-7.606059460821366,1.553021292947339,0.0,0.7692307692307693,24,6,11,0,1,1,0,0,0,9,6,11,6,0,1,1,1,-3.3009999999999975,74.33370000000001,1,4,3,0,0,0,0,0,1,1,3,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)O)O)O
-126,11.651207482993197,11.651207482993197,0.13171296296296275,-0.13335955215419504,0.7810980649674067,204.229,192.13299999999995,204.089877624,78,0,0.27121679185715447,-0.39007739211869435,0.39007739211869435,0.27121679185715447,1.2666666666666666,1.9333333333333333,2.466666666666667,16.251775702672134,10.308959053996853,2.0735722512244115,-2.078280506444082,2.053716874070348,-2.187388048076141,5.304356361810031,0.26877282170740074,2.5484714965640842,2.6361803495462706,511.12934595175835,10.836498814253964,8.421097473288041,8.421097473288041,7.236382105218448,4.679973162304524,4.679973162304524,3.3029859469703786,3.3029859469703786,2.3772601102985926,2.3772601102985926,1.590993819021676,1.590993819021676,-1.8099999999999996,3761.5439289285882,9.733912004652456,3.744477633359755,1.5928024751216254,86.99134235015018,5.106527394840706,0.0,0.0,0.0,5.559266895052007,0.0,9.476340119217006,4.681802935145185,0.0,0.0,18.19910120538483,12.13273413692322,13.1140390511388,17.988196234044942,5.106527394840706,0.0,0.0,9.36360587029037,7.04767198267719,6.606881964512918,0.0,52.44593448474195,0.0,5.687386274683562,5.559266895052007,0.0,0.0,0.0,14.470133265131075,13.654553947190108,0.0,5.693927994848461,41.192739594841484,0.0,5.687386274683562,0.0,47.16,0.0,4.794537184071822,0.0,12.166148859564924,5.693927994848461,5.687386274683562,10.748170003606795,11.729474917822374,30.33183534230805,0.0,5.106527394840706,3.169861111111111,0.0,11.651207482993197,9.030055429579239,1.2650954270597137,0.0,10.767186397707231,0.0,-0.13335955215419504,1.7499537037037036,0.18181818181818182,15,1,4,0,0,0,1,1,2,4,1,4,2,0,0,0,2,0.6682999999999999,56.93280000000003,0,1,1,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C(=CC(=O)N1C2=CC=CC=C2)CO
-127,12.582064909297053,12.582064909297053,0.12352891156462542,-0.9525832493491222,0.7328799845201238,282.29499999999996,268.183,282.089208928,106,0,0.30746035636081775,-0.4809844600798424,0.4809844600798424,0.30746035636081775,1.0952380952380953,1.8095238095238095,2.5238095238095237,16.366156247992038,10.025105301076236,2.140741223548294,-2.082161173902384,2.2541554660585095,-2.0648518184948674,5.9329183097633065,-0.13572188371158722,2.4379956183553473,2.485823961638906,934.8117550665453,15.14589989101247,11.765816594026226,11.765816594026226,9.986071002992368,6.651910698243506,6.651910698243506,5.179667882136111,5.179667882136111,3.8083539907136847,3.8083539907136847,2.533873046184323,2.533873046184323,-2.62,60111.21996616944,13.367084453287442,4.735563761063727,2.087314294325239,120.17659541684641,9.523678331894054,11.166040283284485,0.0,5.428790391900541,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,18.19910120538483,37.10711151969846,5.563451491696996,17.1932700518556,14.318215515965875,27.90779400016592,0.0,0.0,0.0,20.268296022307258,0.0,57.2455173933714,0.0,0.0,5.428790391900541,0.0,0.0,0.0,11.075832682792555,11.21535880699783,13.847474399381248,16.690354475090988,39.543523463433225,0.0,21.938488712214074,0.0,67.51,5.969305287951849,9.589074368143644,0.0,11.849612014826551,27.50194020391107,11.126902983393991,0.0,24.26546827384644,19.913841467842857,0.0,9.523678331894054,5.907314814814814,0.0,23.544241360124296,9.934704795498446,3.217849479297894,-0.9525832493491222,8.676826630343495,-0.16999007936507948,3.8416362486352567,0.0,0.17647058823529413,21,1,4,0,0,0,2,1,3,3,1,4,2,0,0,0,3,3.1901400000000013,80.80380000000002,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC(=C3O2)CC(=O)O)C
-128,10.881052251471955,10.881052251471955,0.09567469615700563,-2.1389125358409924,0.07648607804869342,666.5790000000005,624.2430000000005,666.221858364,264,0,0.1867327908501613,-0.39357893599096366,0.39357893599096366,0.1867327908501613,0.5777777777777777,1.0,1.4444444444444444,16.760316870878714,9.95611300366565,2.537710213992251,-2.480248565891673,2.3279270359893482,-2.666453018437027,5.5628184674348455,-0.3825453943979513,3.042405442550429,1.7245287591745686,894.9552458114692,33.747829707654915,23.494160878785152,23.494160878785152,21.24925753571467,13.877355841869457,13.877355841869457,10.779929750345387,10.779929750345387,7.755763381530714,7.755763381530714,5.088126135498004,5.088126135498004,-1.1300000000000001,3801893650.9271216,38.3192606640058,16.80725382536158,8.302557037687285,254.07749220619294,104.70709843464202,97.66346220397283,25.156240711135194,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.427527858051672,104.70709843464202,6.286160523129555,0.0,0.0,0.0,116.53354239197846,26.427527858051672,0.0,0.0,0.0,0.0,0.0,0.0,0.0,220.7386143009295,33.215714906872115,0.0,0.0,0.0,0.0,0.0,0.0,355.67,142.96107025003013,76.2859207118417,0.0,6.286160523129555,0.0,0.0,0.0,0.0,0.0,0.0,28.421177722800294,32.30067632445969,0.0,10.881052251471955,141.42206252627437,0.0,0.0,0.0,-35.557988396881164,-3.7124693719914936,0.0,0.9583333333333334,45,14,21,0,3,3,0,0,0,21,14,21,14,0,3,3,3,-9.906200000000013,135.07720000000012,0,14,14,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC(C(CO)O)C(C(C=O)O)O)CO)CO)O)O)O)O
-129,11.690876951765299,11.690876951765299,0.0064857946807592715,-5.7339361217785685,0.17136367900722796,505.1660000000001,491.0540000000002,504.9800953979998,172,0,0.4895429767058871,-0.38173115725092194,0.4895429767058871,0.38173115725092194,1.032258064516129,1.7096774193548387,2.2903225806451615,31.298090386295442,10.392196955539728,2.4068940016054587,-2.2013670468548763,2.658079589889788,-2.267381956452046,7.661531363037552,-0.13853561781121373,3.0411644627204937,2.0792527017090308,1100.7844074952266,23.449382989376325,14.842142830188237,17.52542440318798,14.26689873203719,7.541089394318386,12.062276367679267,5.306979657934022,9.726950066720876,3.0614999710948956,6.864119887457807,1.9801343544922465,5.01001668078012,-1.9400000000000004,3160037.4992393125,25.321707678012793,9.684905421745013,7.309284537181127,170.95873692100145,34.83871402604396,17.947987180129104,30.26526221559674,0.0,0.0,23.46809136939651,13.885383993574994,28.647080417635614,8.621262739247173,0.0,0.0,0.0,0.0,12.934202039277459,60.739738488706564,53.022153131874646,0.0,19.51903521063298,0.0,12.331867558483172,12.340549441675103,12.654640149529083,0.0,0.0,5.733667477162185,5.817862777835028,0.0,23.46809136939651,64.3758510201632,41.16609207769667,0.0,6.22790117073487,12.654640149529083,0.0,11.16387793838399,0.0,272.80999999999995,42.40684089239261,28.177630825690105,0.0,29.55406176247813,0.0,17.22173979732044,0.0,0.0,0.0,28.096945463800616,25.150765239219663,51.04093233676404,0.0,69.44366246452235,0.0,5.792279027972214,-0.0064857946807592715,0.0,-0.8019349570734364,-1.0959511999244138,-16.78916854424665,0.3,31,6,18,0,0,0,0,2,2,14,5,21,12,0,0,0,2,-0.9666000000000006,95.5901,0,0,0,1,0,4,0,0,0,0,2,2,0,0,0,4,0,1,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=NC(=C2C(=N1)N(C=N2)C(C=O)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=O)N
-130,12.3099526931542,12.3099526931542,0.09835672458873379,-0.9255446787346837,0.049359096064231237,575.7510000000003,526.3590000000004,575.368284288,230,0,0.3004110903676584,-0.39412363853626337,0.39412363853626337,0.3004110903676584,0.975609756097561,1.6097560975609757,2.268292682926829,16.629575591395323,10.047817136097075,2.1962048835719443,-2.1953267383328905,2.282110358659327,-2.4457881715225764,5.928432285174697,-0.38280293462058645,3.4577557226168194,1.5232192765310644,1043.5483369254694,29.71068524555378,24.56108481585085,24.56108481585085,19.972764210436896,15.359736818004675,15.359736818004675,10.687768008582784,10.687768008582784,7.249835246697885,7.249835246697885,4.767990441263205,4.767990441263205,-3.0500000000000003,1056400630.9450454,34.152754922623885,20.769928866639628,13.44008211982452,242.82110289622673,20.846631997694075,0.0,5.516700717616262,11.423880446967768,0.0,5.687386274683562,14.908855452837393,4.629038936893349,0.0,0.0,89.70481526554451,42.06298007441654,19.031945097300195,29.363386504910412,24.559941959464254,28.315353713951154,0.0,15.630115118257223,0.0,121.80269038340307,18.468426974431825,34.39909261935655,0.0,0.0,10.633577208012662,11.374772549367124,0.0,0.0,56.65431766942323,4.794537184071822,10.114318268765572,109.65688316650682,28.91381328748433,0.0,11.033401435232523,0.0,163.65,17.069118265713932,25.12191024251881,0.0,23.71814868616425,30.59048664406442,25.683286491704038,70.27458329772173,12.142387175295491,6.076020106833881,32.49967985884752,0.0,4.659406525217163,0.0,22.86780288227495,44.35979896612456,0.8390081068024771,-0.20780407003473322,2.2108229119410487,20.272072444185476,2.498892233489064,0.0,0.7,41,4,11,0,0,0,1,1,2,9,4,11,24,0,0,0,2,6.198600000000007,160.6573999999998,0,2,2,0,0,2,0,0,0,0,1,1,0,0,0,3,2,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,0,CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O
-131,10.865452268354645,10.865452268354645,0.15188825549350415,-0.38813736775726126,0.6716169841375241,283.327,266.191,283.120843404,108,0,0.24259357465509301,-0.4573618198327246,0.4573618198327246,0.24259357465509301,1.1428571428571428,1.8571428571428572,2.5714285714285716,16.50977271918134,10.170281629573177,2.0032699578189965,-2.0844707982392796,2.2169289652324817,-2.2376516490634777,5.716735233458973,-0.15956284613347607,2.4825257623789025,2.007464352537403,622.9421640291729,15.079139501373252,11.768883514200077,11.768883514200077,10.147867045540842,6.614514565423499,6.614514565423499,4.491100907666309,4.491100907666309,2.7891352575014627,2.7891352575014627,1.7235126585483946,1.7235126585483946,-2.5899999999999994,60245.93520141121,14.811541507442241,7.26116997417094,4.779847046314108,123.4067781167878,4.736862953800049,11.49902366656781,0.0,5.907179729351506,0.0,0.0,10.001790208849112,5.063217724965349,0.0,0.0,42.483875555975814,29.828919765543436,6.923737199690624,6.544756405912575,14.738653162649161,11.983199836185387,0.0,5.063217724965349,0.0,6.923737199690624,6.544756405912575,66.23677521468537,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,22.72240688500672,4.794537184071822,0.0,12.487188691387619,60.67332372298837,0.0,6.076020106833881,0.0,49.77,0.0,10.001790208849112,0.0,12.45193613526408,5.063217724965349,17.062475158264807,6.923737199690624,6.076020106833881,60.67332372298837,0.0,4.736862953800049,5.736856707189048,0.0,10.865452268354645,9.915337193846359,0.930910336356765,1.1188210674763366,17.104934607758313,3.5347656840513983,1.4595888016338048,0.0,0.11764705882352941,21,1,4,0,0,0,2,0,2,3,1,4,5,0,0,0,2,3.729800000000002,81.16550000000005,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)N(CC=CC1=CC(=CC=C1)OC2=CC=CC=C2)O
-132,12.732019242882338,12.732019242882338,0.2070293919965427,-0.7929428045833171,0.5183549843928276,376.41700000000014,352.2250000000001,376.185903248,146,0,0.2489124930887125,-0.3442778154115382,0.3442778154115382,0.2489124930887125,1.3703703703703705,2.1481481481481484,2.7777777777777777,16.17798072907808,10.102178830883359,2.378178219566012,-2.2644672904734175,2.1917405497692166,-2.54097966406417,6.02969466946167,-0.14156766659688055,3.3558207351958833,1.5898137822005725,760.3597049703698,19.551677284948283,15.18137625061237,15.18137625061237,12.863081100704115,9.01850775581866,9.01850775581866,7.008435235892503,7.008435235892503,5.059425018466032,5.059425018466032,3.5125713948978605,3.5125713948978605,-2.7500000000000004,1514642.9771891916,19.02387755102041,7.867198513392285,4.1578488156233755,156.0132474371544,20.51746545981035,12.083681658295921,0.0,23.628718917406022,0.0,0.0,24.494937340293617,4.9839785209472085,0.0,0.0,0.0,19.26246486877803,38.324843200903324,12.369160903912501,19.178148736287287,23.628718917406022,0.0,25.0845651076017,12.781339459839375,50.22963060207394,6.544756405912575,18.218091641226078,0.0,0.0,16.367244685174846,0.0,0.0,0.0,62.74998571035151,32.646642341890484,0.0,31.3772144865525,12.524163646377618,0.0,0.0,0.0,139.42000000000002,29.939881946146894,19.178148736287287,0.0,18.23518108162902,32.22804289761662,5.693927994848461,4.899909730850478,17.09126329416897,7.04767198267719,15.617555728959871,5.733667477162185,1.787571935008665,0.0,54.03864119666866,4.841238877793087,6.879547233564084,-1.5963510288366667,-2.2140128462873783,5.357205668631708,0.4209939268917442,1.8184983698994341,0.5882352941176471,27,4,10,0,2,2,0,1,1,7,3,10,5,0,2,2,3,-1.7976999999999972,93.93680000000003,0,0,0,0,0,2,0,0,0,0,4,4,0,0,0,3,2,1,0,0,1,0,0,0,0,0,0,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C=NC=C1CC(C(=O)N2CCCC2C(=O)NC(=O)C3CCC(=O)N3)N
-133,14.432850706239645,14.432850706239645,0.024859447635456222,-1.2075629959140557,0.0821367911422651,807.9969999999996,750.5409999999997,807.4431805439999,314,0,0.2454070858619698,-0.39872856229365766,0.39872856229365766,0.2454070858619698,0.6271186440677966,1.1864406779661016,1.8644067796610169,16.175099786325017,9.984779311529262,2.3668669397933484,-2.3222709060418505,2.201845593803529,-2.621079545118997,5.983857123735217,-0.14251506111982165,3.633190239197227,1.5658646255471864,2086.8208555820943,42.63888847582926,34.12550699795035,34.12550699795035,28.2473302514634,20.171902880475912,20.171902880475912,15.583596218076076,15.583596218076076,10.816515228448935,10.816515228448935,7.139689515692045,7.139689515692045,-6.219999999999999,6867247130086.082,43.89375161121307,20.461607115962273,11.687322884611469,344.34725465889545,47.93516622615371,36.25104497488776,0.0,35.443078376109035,0.0,0.0,28.76722310443093,0.0,0.0,0.0,74.51114508399735,73.53832020101845,49.09729162983291,0.0,28.76722310443093,52.03338958287365,0.0,36.46783127182934,11.651573523323577,95.5471863115157,19.32609586575195,101.74996993670503,0.0,0.0,38.051277974356026,5.687386274683562,0.0,0.0,95.17043999138426,48.029687973208965,5.917906046161393,56.724030942940885,85.05961546161403,0.0,10.902924932081056,0.0,233.64000000000001,77.6120293971582,28.76722310443093,0.0,25.683286491704038,30.63723741814515,22.02982791547505,18.871318913218293,44.309786244840765,54.59730361615449,31.567921540978862,11.46733495432437,0.0,0.0,89.87666997223602,15.110978387570134,15.248629125124678,-4.107285546697938,16.64743781800163,3.1813458443593516,5.417897482928668,1.4576602498108078,0.4090909090909091,59,10,15,0,1,1,3,1,4,8,8,15,11,0,1,1,5,1.8475000000000084,226.3359999999995,0,0,0,1,0,1,1,0,0,0,6,6,0,0,0,1,6,2,0,1,0,1,0,0,0,0,0,6,0,1,0,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)C(C)C)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)N
-134,9.636064814814816,9.636064814814816,1.673611111111111,-1.673611111111111,0.24340828634073355,122.03199999999998,120.01599999999999,121.98513778400002,46,0,0.4522865266872745,-0.28798546806188874,0.4522865266872745,0.28798546806188874,1.0,1.25,1.375,17.146835631897638,10.720399027126849,2.1592443254762177,-1.8691254947533298,1.7469321073496493,-2.16475459995814,6.286733922202029,-0.2611343318099771,1.843888400484791,3.6432249455719163,91.09616281328597,6.568914100752346,3.5274203528553683,3.5274203528553683,3.7187440150134057,1.431644952597837,1.431644952597837,0.7574891429655852,0.7574891429655852,0.3324893588341874,0.3324893588341874,0.074535599249993,0.074535599249993,-1.1400000000000001,53.47276361405894,6.859999999999999,2.941182160494352,1.5387308009417844,43.101385937196085,0.0,0.0,0.0,0.0,0.0,11.938610575903699,9.775141906512223,9.589074368143644,10.514470788593536,0.0,0.0,0.0,0.0,0.0,29.8786870632494,11.938610575903699,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.453081364497233,19.364216274655867,0.0,0.0,0.0,0.0,0.0,0.0,93.06000000000002,11.938610575903699,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.775141906512223,10.514470788593536,0.0,0.0,24.930925925925926,14.74962962962963,0.0,-3.347222222222222,0.0,0.0,0.0,0.0,0.0,8,2,6,0,0,0,0,0,0,6,2,6,0,0,0,0,0,-0.9811999999999999,17.4416,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(=O)(C(=O)OO)OO
-135,12.885622991303352,12.885622991303352,0.012575547834516643,-1.4889614200041283,0.04642654805372989,594.6700000000003,552.3340000000003,594.3125603040002,234,0,0.32569671619973717,-0.5079666451760156,0.5079666451760156,0.32569671619973717,0.9523809523809523,1.5952380952380953,2.142857142857143,16.368583368620907,9.969738483510298,2.293428977960317,-2.250809733850096,2.1205122734452635,-2.567988287988969,5.938029096027458,-0.1423267313588216,2.9445504177107926,2.697206238794738,1094.2800783332557,31.819261998449893,23.70804653290049,23.70804653290049,19.780202418475184,13.38811711852062,13.38811711852062,9.717560542760049,9.717560542760049,6.339277098835218,6.339277098835218,3.6909603961105972,3.6909603961105972,-4.44,528158036.87653774,35.58662406815761,18.084877072985098,12.819398537997152,243.0350004755664,53.787739032034,23.875034320727785,5.959554568743835,23.628718917406022,0.0,5.969305287951849,24.170553468922957,4.794537184071822,0.0,0.0,32.40103015923048,42.87655654355964,6.544756405912575,19.193479199573453,39.292268104881224,35.55757877410171,0.0,21.267154416025324,28.11131321028362,63.698124207677125,19.696394776338067,29.828919765543436,0.0,5.749511833283905,38.468156847511885,0.0,5.749511833283905,0.0,94.74091905155375,30.393507543285118,5.917906046161393,38.673390759856275,29.257873006482107,0.0,0.0,0.0,284.58,66.91702589237521,39.292268104881224,0.0,43.43419372287974,11.984273114623004,0.0,12.13273413692322,19.056471336613843,6.923737199690624,26.259559148660994,17.201002431486554,0.0,0.0,65.7664480502088,37.83078526080136,17.152047602853116,-4.778951279138782,1.3597598453047066,0.9052132947829143,2.264697225187879,0.0,0.5384615384615384,42,13,16,0,0,0,1,0,1,9,10,16,18,0,0,0,1,-2.990799999999997,152.67539999999994,1,1,1,0,0,0,0,1,1,1,5,4,0,0,1,1,4,3,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CCC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N
-136,6.1439018014613245,6.1439018014613245,0.937777777777778,0.937777777777778,0.6146399532569968,195.693,181.58099999999996,195.081477128,70,0,0.04407340154645917,-0.30570710623610126,0.30570710623610126,0.04407340154645917,1.2307692307692308,2.0,2.8461538461538463,35.495691214776144,10.034558328792434,2.1205149732467135,-2.1044586218440733,2.2275909892733012,-2.2026667283588237,6.310074575015114,0.35217759047559705,2.297747779822066,2.348718652390896,308.9586304882723,9.259148545064338,7.8856560008242536,8.641584946842709,6.270856947829097,4.719775081081088,5.097739554090316,3.6807887774337797,4.087988904174385,2.7222586217752682,3.0763685186535303,1.8432877108745336,2.1318879089092753,-0.53,1272.9522700214245,9.041866651896015,3.68572552572852,1.8673993216553098,84.31338243503582,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.733674027155736,37.08258528038481,18.112146125566476,0.0,0.0,11.600939890232516,0.0,4.899909730850478,0.0,12.841643245852019,20.13718479450234,34.34863750252015,0.0,0.0,0.0,0.0,0.0,11.600939890232516,25.03709452535282,12.841643245852019,0.0,11.126902983393991,18.19910120538483,5.022633313741326,0.0,0.0,3.24,0.0,0.0,0.0,0.0,0.0,30.953789371418498,11.126902983393991,0.0,12.13273413692322,18.013948781989278,11.600939890232516,0.0,6.1439018014613245,2.3574691358024693,0.937777777777778,2.7827469135802474,0.0,6.234691358024691,2.220138888888889,2.2679320987654323,2.1664531368102797,0.45454545454545453,13,0,1,0,1,1,1,0,1,1,0,2,0,0,0,0,2,2.370400000000001,56.357000000000035,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC2=C(CC1)C(=CC=C2)Cl
-137,12.263018287561938,12.263018287561938,0.03306055017551901,-1.189086855585461,0.12996199002122436,357.41100000000006,330.1950000000001,357.20121896399996,142,0,0.3356802539011293,-0.47923298543242987,0.47923298543242987,0.3356802539011293,1.2,1.88,2.4,16.620539810253817,10.024735682846869,2.508135081579376,-2.19431429800871,2.222170206051536,-2.4881612850283443,5.946015381915171,-0.13822148439402224,3.294173848481347,2.4032635814262253,518.4414648186118,18.98276318419594,14.527055873925864,14.527055873925864,11.718121810561248,8.237352968806086,8.237352968806086,6.310965341630795,6.310965341630795,3.511973867361849,3.511973867361849,2.2360925287352034,2.2360925287352034,-2.3600000000000003,307698.8966650972,20.68416961130742,9.819720360763247,7.835016640234525,145.90978300478864,31.944302510977785,6.041840829147961,18.167487344240442,5.907179729351506,5.907179729351506,5.969305287951849,14.581479100779312,4.794537184071822,0.0,0.0,13.847474399381248,25.18037091493942,13.08951281182515,0.0,24.227001900856223,23.743219315398697,0.0,10.633577208012662,22.377645733121433,51.35971287280384,13.08951281182515,0.0,0.0,0.0,22.100912162337032,0.0,0.0,0.0,60.18903312670911,19.120474506015515,5.917906046161393,33.10993926815928,4.992404732635669,0.0,0.0,0.0,172.42999999999998,30.12625862194792,14.383611552215466,0.0,17.784640344256736,25.93115605767717,6.4208216229260096,0.0,0.0,13.847474399381248,15.62598194064833,21.310725302965125,4.794399759083618,0.0,38.81856071977981,14.09429392238805,10.43308391392748,-1.8729874755529294,-0.7325444591416816,-0.30426610970275636,4.769459729218408,0.0,0.7333333333333333,25,7,10,0,1,1,0,0,0,5,5,10,11,0,1,1,1,-1.4608999999999939,90.60300000000004,1,0,0,0,0,0,0,0,1,1,3,2,0,0,1,1,2,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O
-138,11.784538879796434,11.784538879796434,0.01312432489448212,-1.026192549550684,0.6679095946825089,338.4470000000001,312.23900000000003,338.18819469199997,132,0,0.17815745156354668,-0.39274806283502983,0.39274806283502983,0.17815745156354668,1.28,2.04,2.76,16.288560349541118,9.478915425986411,2.647429088636892,-2.5700477432791464,2.6494327860850055,-2.5775470344986764,6.012296364684037,-0.12859095878517787,2.7916260249361367,1.8114739597053924,778.8293828810093,18.035169427003233,15.120148247730057,15.120148247730057,11.749784318970375,9.230259137007037,9.230259137007037,8.649705149272036,8.649705149272036,7.5431654370927586,7.5431654370927586,6.200554655651217,6.200554655651217,-1.63,450992.76758048276,16.817847922471973,5.1891493571204395,2.0451018773609784,149.06011671578366,10.213054789681411,5.601050810983688,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,5.920434318855644,37.99596903873854,55.74715890452847,16.747886984954953,6.103966387748303,15.007591973753234,5.783244946364939,0.0,0.0,28.58369907727774,51.73869366658188,0.0,35.953205064238674,0.0,11.840868637711289,0.0,0.0,0.0,0.0,27.70131693477834,4.794537184071822,40.424567714989024,40.0336764678499,35.953205064238674,0.0,0.0,0.0,57.53,17.12000766812877,15.007591973753234,0.0,28.9519535542459,12.841643245852019,11.993926152995277,0.0,19.075777413358384,6.076020106833881,37.8403832507603,0.0,0.0,0.0,11.784538879796434,22.35416782491999,-0.7731473607961695,6.45433215742424,0.0,11.113443378894768,5.9833317864274065,0.0,0.5909090909090909,25,2,3,4,0,4,0,0,0,3,2,3,0,2,0,2,4,2.795500000000002,96.31160000000004,0,2,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC#CC1(CCC2C1(CC(C3C2C=CC4=CC(=O)C=CC34C)O)C)O
-139,11.564261338068956,11.564261338068956,0.0,-0.12206945870962382,0.0933697515650755,600.32,562.0160000000001,600.092103696,158,0,0.3054950276003849,-1.0,1.0,0.3054950276003849,0.6153846153846154,0.9230769230769231,1.1923076923076923,126.90500042800919,10.114743678848567,2.102694427475989,-2.228670540002454,2.0706566936178645,-2.997000000000001,5.691844175989477,-0.8700686125539575,2.39338999880121,-2.6449979150516993e-06,344.3678327408994,18.639981912617827,17.354417110739305,21.669413693091947,10.994800481421251,8.916690736337324,8.916690736337324,8.383015687888799,8.383015687888799,3.5621160740536864,3.5621160740536864,1.9032466435389268,1.9032466435389268,0.31999999999999984,64777.10031755475,31.028172373922075,16.290426271050745,24.320000000000004,193.72059677853835,66.39306787351347,26.303276740850986,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,12.841643245852019,12.841643245852019,12.841643245852019,42.286031896063136,75.9821422416571,11.938610575903699,0.0,0.0,0.0,38.524929737556064,68.58930863691411,0.0,0.0,0.0,47.95328025052412,0.0,0.0,0.0,89.49398092820705,19.06280027574374,0.0,38.524929737556064,0.0,0.0,0.0,0.0,52.60000000000001,0.0,9.589074368143644,0.0,59.89189082642782,26.055407174877857,47.73886101891843,0.0,0.0,0.0,42.286031896063136,9.473725907600098,11.988369944088912,0.0,23.12852267613791,0.0,0.0,-0.24413891741924765,0.0,4.447306951706302,2.5900780054331194,12.423194673386343,0.8888888888888888,26,0,6,0,0,0,0,0,0,4,0,8,13,0,0,0,0,-4.166199999999998,95.41880000000008,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,3,0,C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.[I-].[I-]
-140,11.564261338068956,11.564261338068956,0.12206945870962382,-0.12206945870962382,0.28998570367493287,346.51200000000006,308.208,346.28206053618004,142,0,0.3054950276003849,-0.45967034630959663,0.45967034630959663,0.3054950276003849,0.625,0.9583333333333334,1.25,16.536742695880225,10.11474367884856,2.1026803468371025,-2.228670540002459,2.0706508218709,-2.3754364044272283,5.691841727683521,-0.8700686125539581,2.39338999880121,3.4661389005314205,334.19550008653874,18.639981912617827,16.598488164720848,16.598488164720848,10.994800481421251,8.916690736337324,8.916690736337324,8.383015687888799,8.383015687888799,3.5621160740536864,3.5621160740536864,1.9032466435389268,1.9032466435389268,-1.1400000000000001,64777.10031755475,22.859999999999996,11.420526142646725,17.217594573803684,147.43301194527064,18.439787622989346,26.303276740850986,0.0,0.0,0.0,11.938610575903699,9.589074368143644,0.0,0.0,0.0,12.841643245852019,12.841643245852019,12.841643245852019,42.286031896063136,28.02886199113299,11.938610575903699,0.0,0.0,0.0,38.524929737556064,68.58930863691411,0.0,0.0,0.0,0.0,0.0,0.0,0.0,89.49398092820705,19.06280027574374,0.0,38.524929737556064,0.0,0.0,0.0,0.0,52.60000000000001,0.0,9.589074368143644,0.0,11.938610575903699,26.055407174877857,47.73886101891843,0.0,0.0,0.0,42.286031896063136,9.473725907600098,11.988369944088912,0.0,23.12852267613791,0.0,0.0,-0.24413891741924765,0.0,4.447306951706302,2.5900780054331194,12.423194673386343,0.8888888888888888,24,0,6,0,0,0,0,0,0,4,0,6,13,0,0,0,0,1.825800000000001,95.41880000000008,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,3,0,C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C
-141,9.474537037037036,9.474537037037036,0.32407407407407374,-1.1574074074074072,0.42532625251463796,87.078,82.03800000000001,87.0320284,34,0,0.3506131904665227,-0.4765971842379556,0.4765971842379556,0.3506131904665227,1.8333333333333333,2.0,2.0,16.36673303350788,10.544104837388941,1.907772253639371,-1.805574902568196,1.6916529775881612,-2.064265535343624,5.8392322029309405,-0.1321809577245322,1.3609640474436813,3.567703455043203,74.79398751947123,5.1547005383792515,3.139918936339994,3.139918936339994,2.6427344100918364,1.319959468169997,1.319959468169997,0.8303909722344578,0.8303909722344578,0.274701012688582,0.274701012688582,0.0,0.0,-0.99,13.609640474436812,5.010000000000001,1.4474444723327795,1.3422259136212622,35.07517877369101,10.84019487200289,5.697039313055833,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,6.578935683598497,0.0,0.0,0.0,9.901064578912528,5.969305287951849,0.0,0.0,5.733667477162185,0.0,0.0,12.27597499665433,0.0,0.0,5.733667477162185,0.0,0.0,0.0,11.075832682792555,4.794537184071822,0.0,0.0,12.27597499665433,0.0,0.0,0.0,63.31999999999999,5.969305287951849,4.794537184071822,0.0,5.697039313055833,0.0,0.0,0.0,0.0,0.0,12.312603160760682,5.106527394840706,0.0,0.0,9.474537037037036,7.766203703703703,4.317129629629631,-1.1574074074074072,0.0,0.0,2.9328703703703702,0.0,0.0,6,3,3,0,0,0,0,0,0,2,2,3,1,0,0,0,0,-0.45659999999999984,20.9632,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=C(C(=O)O)N
-142,14.326627367334593,14.326627367334593,0.0390097762829007,-1.4093203722178569,0.020263328598895732,905.0519999999995,848.6039999999996,904.4013923719999,344,0,0.32604849812403297,-0.48122926245046976,0.48122926245046976,0.32604849812403297,0.71875,1.3125,1.9375,32.166366634001854,10.015211890346771,2.335853047020398,-2.270091584084339,2.1940285345401596,-2.598090677708043,7.981015398280114,-0.14204219964776804,3.941254507429767,1.6016635008814069,2216.3456071896553,46.59707211257236,35.250264170558346,36.066760751486065,30.64117710158075,20.471786178757295,21.86563302887464,14.947618953855345,15.93321751350883,10.068920692390645,10.71287124325002,6.657996252150101,7.1476324062313275,-6.94,59311884787572.71,49.712693959387266,25.238438536944937,16.071902632555986,372.4953154712525,63.96595728309404,30.209204145739804,5.959554568743835,29.535898646757527,0.0,11.938610575903699,33.7596278370666,9.77851570501903,11.761884949391115,0.0,48.53093654769288,54.88517933381784,61.218582967772285,12.369160903912501,43.77481507818416,70.09887367287723,0.0,41.53587858287328,22.193407164122224,87.61761795829585,18.55337919617077,90.13914181238766,0.0,0.0,43.78494545151821,0.0,0.0,11.761884949391115,127.40347831498666,52.824225157280786,0.0,48.924939092872506,78.31071556678087,0.0,10.902924932081056,0.0,354.99,84.146375820475,43.77481507818416,0.0,51.02924071221247,28.99450620791525,10.902924932081056,24.286048595768733,42.595045982382736,24.454870388896232,46.52828331550895,17.201002431486554,0.0,1.4671809604001504,107.21200566829647,33.4057951565675,19.45465398463135,-6.2221228808135205,8.044959809212328,5.55766618967154,0.07986111203417923,0.0,0.40476190476190477,64,15,21,0,0,0,2,2,4,11,12,22,27,0,0,0,4,-0.573699999999997,239.48469999999963,2,0,0,0,0,3,2,0,2,2,7,5,0,0,1,2,7,3,0,0,0,2,0,0,0,0,0,5,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N
-143,9.330400987856164,9.330400987856164,0.0,0.0,0.04666627674907797,740.2469999999996,644.4870000000002,739.7341503399999,314,0,0.05579922668941709,-0.3950445705758201,0.3950445705758201,0.05579922668941709,0.29411764705882354,0.5098039215686274,0.7647058823529411,18.999022114517803,10.03741572313958,2.072774248923534,-2.2425646243508206,2.1466266210195024,-2.3450108538708996,4.625693326242188,0.14690792577837308,3.102507665045166,-4.940092270393768e-07,546.585885041727,36.14607856702768,34.621292856265555,34.621292856265555,24.192130429902463,22.16851174698849,22.16851174698849,14.895825428049424,14.895825428049424,10.082939171544757,10.082939171544757,6.835397186622133,6.835397186622133,-0.38000000000000006,23737259587.794952,57.34441443097813,53.968721584242815,51.771530460410766,317.7722362088257,25.95315939253478,0.0,0.0,0.0,0.0,0.0,14.30870249431829,0.0,0.0,0.0,193.63047984130958,45.44149049242832,19.634269217737724,19.820645893538753,24.728374947989927,0.0,0.0,9.799819461700956,5.733667477162185,212.89294471008762,65.63394073492677,0.0,0.0,0.0,5.733667477162185,9.408792763467812,0.0,0.0,90.75334238114986,0.0,0.0,212.89294471008762,0.0,0.0,0.0,0.0,93.19,0.0,5.106527394840706,0.0,29.22943865700657,13.08951281182515,39.14460365248888,192.62464868778036,0.0,0.0,23.647293861082204,15.946722266843597,0.0,0.0,4.4639461808479375,27.52673205081291,5.467786748837382,0.0,0.0,43.16747492249908,10.874060097002683,0.0,1.0,51,5,6,0,0,0,0,0,0,6,4,8,41,0,0,0,0,10.950299999999997,222.67279999999914,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,0,CCCCCCCCCCCCCCCCCCN(CCCN(CCO)CCO)CCO.CCCCCCCCCCCCCCCCN.F.F
-144,12.546039166201027,12.546039166201027,0.058461268535160205,-5.252370357153245,0.03992342855262107,773.5980000000003,737.3100000000001,773.1792959420001,290,0,0.4725362101934428,-0.4812292557869312,0.4812292557869312,0.4725362101934428,0.8867924528301887,1.509433962264151,2.1320754716981134,31.204697904996223,10.047087162811302,2.3399814122542777,-2.2647162181160625,2.444145185506471,-2.4632539069754014,7.469995703070935,-0.14441711785560726,3.061931512908604,1.5905907740724268,2043.9053925114335,39.78336361358763,27.531796933617656,28.426224124617573,24.682156542569256,15.456828231133734,16.952273346144068,11.612180724949054,13.018309669430698,7.603118105476088,8.661119131831711,4.888104329325896,5.785436167021813,-5.29,90713031425.11974,42.12516595894086,17.96302554362384,11.86517228168053,295.3152987924328,50.73325282760072,42.14672443005686,5.428790391900541,11.814359458703011,5.559266895052008,31.420356385191198,42.98813728567716,18.948659837146796,0.0,0.0,0.0,43.52793314262447,18.90801031431363,24.23179057973875,73.11780450051079,48.57837388092326,0.0,25.16863389769843,0.0,75.65132730659637,6.606881964512918,55.32688051121792,0.0,11.257379486545457,27.311377893168686,0.0,0.0,7.822697123132171,122.89633715784309,44.12998493462665,0.0,32.60702369139466,38.64907982606191,0.0,22.29078092177798,0.0,374.27000000000004,129.55724520226542,68.2408669396212,0.0,16.727329430080985,5.563451491696996,17.55720391594359,18.19910120538483,0.0,15.617555728959871,14.031472844370843,10.213054789681411,22.970204505989564,0.0,109.30668724083608,62.98735469066624,-1.9142024143602103,-6.760614955706666,1.7038376709919567,-10.325029555162184,-0.9103112705459893,-5.252370357153245,0.4482758620689655,53,11,23,1,1,2,0,1,1,15,11,24,20,0,0,0,3,-3.128499999999993,175.6528999999998,3,3,3,0,0,3,2,0,3,3,5,2,0,0,0,1,4,0,0,0,0,2,0,0,0,0,0,2,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O
-145,14.12704223356009,14.12704223356009,0.0,-0.3599537037037037,0.5105854647014005,546.1120000000003,512.8480000000003,545.202752196,198,0,0.24906438076062926,-0.3008649264762559,0.3008649264762559,0.24906438076062926,1.135135135135135,1.8918918918918919,2.5405405405405403,35.453002040930656,9.790536410646775,2.408008193957417,-2.3526913888910257,2.364107539868802,-2.4981515226512285,7.098037686396126,-0.12746791623017395,3.471190527782781,2.1106533451321375e-07,1285.959494699789,25.87166824125719,21.58390458831118,23.216897750166634,17.29656672754191,12.219758292373324,13.099411103628219,9.048304879915408,9.995999072914277,6.72393618526323,7.755632158717868,5.017439222191654,5.96756847470596,-2.8799999999999994,138488543.80716476,28.68759859162702,12.109473708085352,5.5356923451617845,226.7432379022554,5.316788604006331,23.718765277176843,5.783244946364939,5.907179729351506,0.0,0.0,24.163191766774975,4.39041504767482,5.098681808301038,23.74381903911471,31.54366002800146,49.88930082730596,30.956764273678683,16.96906448931616,13.979489415818463,46.96379149543689,0.0,15.097273347452553,12.040076715312859,45.06968614346863,25.037094525352817,69.29346419422522,0.0,0.0,10.216698334856808,10.208277825509848,0.0,23.74381903911471,47.319779216435705,22.17567160320418,12.740958040736519,54.305001863338404,46.770669913871245,0.0,0.0,0.0,79.58999999999999,0.0,13.979489415818463,0.0,36.2151153898733,28.43969571036466,37.921970892465076,15.843423993013388,48.31303398381913,12.990104268152233,33.77804218356118,0.0,15.75625992063492,1.6886574074074072,31.2756073633157,9.80703514739229,1.9283361678004538,0.5028680083144379,10.54611221340388,3.8879757180650034,4.7440518707483,3.4464295162509444,0.4074074074074074,37,1,7,1,1,2,1,2,3,7,1,10,4,1,0,1,5,4.799220000000005,148.6576999999998,0,0,0,0,0,2,0,0,0,0,2,2,0,0,1,4,1,0,0,2,0,0,0,0,0,0,0,1,0,1,2,0,0,0,1,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,CCNC1(CCCCC1=O)C2=CC=CS2.CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C.Cl
-146,11.853367583144369,11.853367583144369,0.06976851851851862,-1.08850529100529,0.5875692960115249,272.32599999999996,256.198,272.083077992,100,0,0.3529509047454232,-0.476539273569828,0.476539273569828,0.3529509047454232,1.6666666666666667,2.3333333333333335,2.8333333333333335,32.16655670007398,9.83387514631656,2.5613396038379066,-2.440384247740507,2.4628107088438402,-2.6135386154893667,8.026755822509097,-0.1606394172803651,2.6001804696154633,2.2107671495340075,421.26627529220667,13.4472292782632,9.997107078209611,10.813603659137337,8.485269665192934,5.791007785006974,6.776606344660462,4.4601711357098175,5.649893840595236,3.284763969900079,4.433067920257025,2.541882461941402,3.517121899704383,-1.05,9919.688491582992,13.383267898293772,4.908237098178788,1.9176735751209948,108.8217529296138,20.846631997694075,5.697039313055833,0.0,5.907179729351506,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,11.761884949391115,0.0,6.923737199690624,23.62356814947542,18.063713263057657,19.802129157825057,23.63836996669447,0.0,4.899909730850478,11.651573523323577,25.490366039512896,12.297610012659364,10.60217582694588,0.0,0.0,5.733667477162185,0.0,0.0,11.761884949391115,51.43286676739086,9.589074368143644,5.917906046161393,13.344558822616634,10.60217582694588,0.0,0.0,0.0,103.86,17.991177721861547,19.802129157825057,0.0,17.6460598715553,23.62356814947542,0.0,16.66179468024159,6.923737199690624,0.0,0.0,5.733667477162185,0.0,1.382027588813303,25.075048894557824,18.725463199168555,5.47429747207525,-1.2354506802721077,-0.20474584278155739,-0.235367247207525,2.0187266156462584,0.0,0.6363636363636364,18,4,6,0,2,2,0,0,0,5,3,7,5,0,1,1,2,-0.41399999999999954,66.59600000000002,1,1,1,0,0,0,0,0,1,1,2,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN)O
-147,11.154169973544974,11.154169973544974,0.003911092214663681,-0.8353158698881553,0.8362158514951593,340.4230000000001,316.23100000000005,340.1786926279999,132,0,0.11912444576873199,-0.49674293960785865,0.49674293960785865,0.11912444576873199,1.44,2.28,2.96,16.46535792212549,9.705132518718765,2.4911998615450592,-2.539795977417386,2.4363141981864485,-2.626771085301744,5.834956962340304,-0.1272277742682414,2.664859352128473,1.691689696081863,808.6278894917991,17.604083527755584,14.42878900110307,14.42878900110307,12.052991899577105,8.762585861678144,8.762585861678144,7.182572129983682,7.182572129983682,5.9421508695801615,5.9421508695801615,4.449232206711661,4.449232206711661,-1.9499999999999997,690984.7057101524,16.514775033985284,6.091268638920451,2.6304672529028044,147.10765995540095,14.94991774348146,5.749511833283905,0.0,0.0,0.0,0.0,9.883888251797686,0.0,0.0,6.578935683598497,6.076020106833881,55.13322546346942,24.16966502113841,24.331515457625784,14.94991774348146,10.902924932081056,0.0,9.883888251797686,5.917906046161393,30.58850127373197,20.199310353102685,48.68071912758889,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,51.93914503471343,0.0,5.917906046161393,24.50906112529732,43.11726763589189,0.0,10.902924932081056,0.0,65.82000000000001,11.70501719873199,10.213054789681411,0.0,11.959746875309353,6.544756405912575,41.60228790882655,0.0,19.38266121972449,24.26546827384644,16.462823935396184,4.736862953800049,5.329743877872034,0.0,6.58881464159738,22.779610290703367,0.8725621509189334,0.9006861206374193,7.596123266806212,4.478405238632286,5.2362430978877725,1.634477981611265,0.45,25,2,5,0,3,3,1,1,2,5,2,5,4,0,3,3,5,2.288100000000001,96.48660000000007,0,2,1,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4(C=C)O)O
-148,10.37175925925926,10.37175925925926,0.4467592592592591,-1.2077777777777776,0.59684895827419,319.1820000000001,310.11,319.028793488,120,0,0.3244239918763463,-0.4973069307112213,0.4973069307112213,0.3244239918763463,1.0,1.2727272727272727,1.4545454545454546,16.640221303856418,10.203237384922112,2.2949870603460822,-1.9735033075036108,2.3840732921740924,-1.9692589584598266,5.642954650511918,-0.40405066569774734,2.3907929807961676,0.0,560.300263399863,18.033015715890105,10.863861620776495,10.863861620776495,10.073162520418379,4.860978921966225,4.860978921966225,3.122975702005158,3.122975702005158,1.6586547419480506,1.6586547419480506,0.9735105054828889,0.9735105054828889,-3.640000000000001,21957.042735632003,20.673095928407893,9.293359148236213,6.50445873474241,120.40833064172419,15.007591973753234,6.78907609989417,0.0,0.0,17.406203395919317,11.374772549367124,35.13749199036854,0.0,0.0,0.0,0.0,0.0,6.923737199690624,26.902667283376232,34.57206230427806,29.820540211896702,0.0,0.0,0.0,6.923737199690624,0.0,42.475688943219936,0.0,5.749511833283905,0.0,17.062158824050687,5.749511833283905,0.0,37.74136932398045,9.589074368143644,30.342954806296717,6.923737199690624,12.13273413692322,0.0,0.0,0.0,204.01999999999998,43.550909091739456,30.342954806296717,0.0,0.0,12.13273413692322,6.923737199690624,0.0,0.0,6.78907609989417,0.0,19.802129157825057,0.0,0.0,44.768741496598636,47.630702947845805,-3.0018518518518515,-2.041111111111111,0.8935185185185184,0.0,3.083333333333333,0.0,0.1111111111111111,22,2,13,0,0,0,1,0,1,9,2,13,3,0,0,0,1,1.0227999999999997,68.50079999999998,1,0,0,0,0,0,0,1,1,1,2,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)O.C=O.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
-149,11.590667846580093,11.590667846580093,0.007705977567539657,-1.6028814233716278,0.15857937632377012,578.5260000000005,552.3180000000004,578.142426272,218,0,0.1573046210627859,-0.5076790246058266,0.5076790246058266,0.1573046210627859,0.5476190476190477,1.119047619047619,1.7380952380952381,16.51126886750355,9.773858266286396,2.4494525389841115,-2.387259484249384,2.5616262265293654,-2.354082933171905,5.651035111187763,0.005727901578077212,2.927496155226857,1.4726398690519094,1717.76167948495,30.032286758031084,21.57864308576861,21.57864308576861,19.93846850117352,12.809525743179487,12.809525743179487,10.324313082021874,10.324313082021874,7.687477681615319,7.687477681615319,5.695452022388389,5.695452022388389,-5.2,2078131780.2814112,26.99363109818914,9.716024238947254,4.242891537463287,236.95010409798408,60.538999856007145,46.70500377520003,29.10201372088392,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.13273413692322,35.392371257240434,41.310277303401826,12.021872433909696,60.538999856007145,0.0,0.0,0.0,0.0,36.75459322008061,0.0,82.4145610746395,0.0,57.49511833283905,9.473725907600098,0.0,57.49511833283905,0.0,63.27320672390365,6.4208216229260096,0.0,45.943096280142974,54.59730361615449,0.0,0.0,0.0,220.75999999999996,64.83084259685803,51.06527394840705,0.0,51.67267492284961,5.563451491696996,12.13273413692322,42.46456947923127,0.0,0.0,0.0,9.473725907600098,11.795986682488618,0.0,0.0,105.43581343729039,0.3333379315769509,-5.066747249648983,10.980632091231149,-5.31235622627148,0.0,0.0,0.2,42,10,12,0,2,2,4,0,4,12,10,12,3,0,0,0,6,2.995000000000005,143.38500000000002,0,2,2,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O
-150,13.386683026358906,13.386683026358906,0.006634671132330849,-1.343544410774473,0.052580636027747395,611.7000000000005,570.3720000000004,611.3067466520002,238,0,0.3261039748981346,-0.5079666451554684,0.5079666451554684,0.3261039748981346,0.8409090909090909,1.4545454545454546,2.022727272727273,16.3685528365023,10.004111849693325,2.3044860405306187,-2.265536897525782,2.119046669229647,-2.582639028066224,5.929361494719059,-0.13875330470060296,2.972734361026429,2.133106651662433,1282.4086351324875,32.64768912319607,24.733370720975568,24.733370720975568,20.887156906157266,14.122592877136265,14.122592877136265,10.551757803113007,10.551757803113007,6.58395093888545,6.58395093888545,4.260860477646453,4.260860477646453,-5.140000000000001,2008177854.2654026,35.05818486629948,17.732034730191973,12.386712854208408,255.2280860036285,47.74208134410293,30.16119484385734,5.959554568743835,11.814359458703011,0.0,12.000419800289922,14.581479100779312,9.589074368143644,0.0,0.0,56.31204387861251,48.44000803525663,12.965578028838586,6.041840829147961,34.18574071004052,36.06049435086632,0.0,21.267154416025324,22.377645733121433,63.69812420767714,6.544756405912575,65.72420659954848,0.0,5.749511833283905,32.73448937034969,4.794537184071822,5.749511833283905,0.0,76.98566886305215,32.0197919821393,5.917906046161393,37.81602062862726,59.589708348790154,0.0,0.0,0.0,238.32999999999998,47.982142575584774,34.18574071004052,0.0,49.85501534580574,11.849612014826551,5.563451491696996,24.26546827384644,13.847474399381248,30.33183534230805,26.25955914866099,11.46733495432437,0.0,0.0,66.8593670972812,29.275172464161773,12.126823013478488,-3.1125172746934395,9.630358298423367,1.1362527005944894,3.5845437007541214,0.0,0.4,44,10,14,0,0,0,2,0,2,7,8,14,17,0,0,0,2,0.17650000000000654,163.51019999999986,1,0,0,0,0,0,0,1,1,1,5,4,0,0,1,1,4,2,0,0,0,0,0,1,0,0,0,4,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,CC(C)C(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O
-151,13.463548565244295,13.463548565244295,0.5624459714675754,-2.9379548818635985,0.04899569422382017,800.5870000000004,772.3630000000002,800.107222536,300,0,0.3435719681000342,-0.5041437395963189,0.5041437395963189,0.3435719681000342,0.45614035087719296,0.7368421052631579,1.0526315789473684,16.619898734254175,9.788672009428225,2.545742590260424,-2.418326721406471,2.421985640262783,-2.589704733451177,5.9531218387374025,-0.1878903729786831,3.130180418374369,1.4948785957193085,2241.4349179199244,42.25590139716267,28.253077879133194,28.253077879133194,26.591858710732104,15.714308786553536,15.714308786553536,12.324885355908641,12.324885355908641,8.364979637944286,8.364979637944286,5.505978243384134,5.505978243384134,-8.01,996016774947.2212,40.18103324177037,15.021263948456214,8.09317776689095,315.19804803931714,85.33230794812938,12.207932775496605,74.94964736485494,5.749511833283905,0.0,29.846526439759245,0.0,23.97268592035911,0.0,0.0,0.0,48.53093654769288,12.841643245852019,22.253805966787983,109.30499386848852,29.846526439759245,0.0,0.0,0.0,36.754593220080615,0.0,70.78474251448087,0.0,68.99414199940686,4.736862953800049,0.0,68.99414199940686,0.0,120.14433254691706,19.005126045471968,0.0,54.27359794892728,48.53093654769288,0.0,0.0,0.0,385.26000000000005,157.84906762603475,90.3575420532883,0.0,0.0,48.53093654769288,0.0,0.0,0.0,0.0,0.0,18.947451815200196,20.94942308384606,0.0,64.81397691153825,129.90915318299704,-5.6414759516259965,-20.137410725057002,4.915240956897457,-8.558907458595838,0.0,0.0,0.17142857142857143,57,13,22,1,0,1,4,0,4,21,13,22,9,1,0,1,5,1.2535000000000012,178.46939999999998,1,1,0,0,0,0,0,11,1,1,5,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
-152,13.27719481391424,13.27719481391424,0.10833882136732687,-1.9265690087732854,0.19482475521593173,560.7280000000004,512.3440000000004,560.3349184959999,224,0,0.3060006981507919,-0.45784842616439325,0.45784842616439325,0.3060006981507919,1.05,1.675,2.275,16.606976059881728,9.586096609189728,2.8743864910263266,-2.525861824251988,2.7670877952805957,-2.6583941115150838,6.044652569134719,-0.2279353012867341,3.3116633339431285,1.680880783697725,1090.4735829389044,29.672997628507925,24.995401935012044,24.995401935012044,18.727305940094528,15.103968650739818,15.103968650739818,13.310181046560684,13.310181046560684,10.518326861503427,10.518326861503427,8.468295412799408,8.468295412799408,-2.03,399703643.4744797,30.91772787484654,10.991003800768508,4.582953875169461,237.74428391137204,24.793308092122217,11.70501719873199,11.384295757348628,0.0,0.0,11.938610575903699,14.383611552215466,0.0,0.0,0.0,78.3719187499863,24.49076788275517,48.851995099585,12.207932775496605,39.17691964433767,17.721855522268637,0.0,0.0,29.08661465404235,122.23693662517721,6.606881964512918,23.2982492738063,0.0,0.0,0.0,0.0,0.0,0.0,62.55543849200303,23.85733745981556,29.08661465404235,99.32981780447783,23.2982492738063,0.0,0.0,0.0,130.36,63.746283709058496,29.703193736737582,0.0,25.417830498316786,17.567030683064544,19.26246486877803,26.186202068468653,25.99951461304901,13.847474399381248,6.923737199690624,9.473725907600098,12.203382451329087,0.0,38.86942422164179,34.57289601414122,-4.69970920426207,-4.302037811099533,0.0,10.031324943516653,10.324719384732843,0.0,0.78125,40,3,8,4,0,4,0,0,0,8,3,8,11,2,0,2,4,4.192500000000005,148.85139999999993,0,3,1,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,2,2,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,CCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C)C)O)C=C(C4=O)C)O)CO
-153,10.47424398463089,10.47424398463089,0.043186465944402785,0.043186465944402785,0.45602432565315015,340.45200000000017,320.29200000000014,340.13578226,124,0,0.2205650148970786,-0.49283375876099655,0.49283375876099655,0.2205650148970786,1.1666666666666667,1.8333333333333333,2.4583333333333335,32.09204726955668,10.218572539432204,2.1554013420494913,-2.172572615991391,2.38265156411311,-2.2759923270010454,7.79789464154964,0.4305712493608492,2.849409380607916,2.3978845721883673,796.6968182250101,17.526733258565955,13.428408839410322,14.244905420338048,11.633758915185936,7.471288241755125,7.879536532218988,5.053550529717138,5.418698901387249,3.434151304446946,3.7739998522868783,2.382553370472437,2.5724493980188097,-2.7299999999999995,274175.8694208549,17.621162378524254,8.214711886600597,3.599932135551591,146.47243712034847,14.573536773482537,0.0,5.687386274683562,10.99242522116013,0.0,0.0,0.0,0.0,0.0,29.96530730205429,36.427161525886476,18.284240511508305,25.02049343220252,5.516700717616262,5.106527394840706,33.92062153453607,0.0,9.467009378641833,10.228500251258795,6.544756405912575,13.08951281182515,62.23033564514357,0.0,5.879988336435371,0.0,5.687386274683562,5.879988336435371,12.217873443046695,32.77548647003245,6.544756405912575,0.0,0.0,72.45883589640238,0.0,10.902924932081056,0.0,53.12,0.0,5.106527394840706,0.0,5.879988336435371,30.434092377146047,10.902924932081056,0.0,27.695069699143474,24.26546827384644,29.96530730205429,12.217873443046695,1.7271669501133786,5.294888327244478,1.8043714569160998,19.891211419753088,1.2599663538254808,0.043186465944402785,7.594077499814332,5.18562783446712,12.699503691921622,0.0,0.16666666666666666,24,1,5,0,0,0,1,1,2,4,1,6,7,0,0,0,2,4.575500000000004,102.88080000000006,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,4,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CCN1C2=CC=CC=C2C(=C1O)N=NC(=S)N(CC=C)CC=C
-154,11.517537320483749,11.517537320483749,0.13509070294784586,-0.8642630385487531,0.4802262886143675,243.21899999999997,230.11499999999998,243.085520516,94,0,0.35138319903171455,-0.5032553842535777,0.5032553842535777,0.35138319903171455,1.6470588235294117,2.3529411764705883,2.9411764705882355,16.54279808508157,10.169502396265553,2.347090170634954,-2.141138163955685,2.280647265176673,-2.2765195031102956,5.411550795914363,-0.04596784028752124,2.645469496889508,2.303204355201901,474.18939694009225,12.57698579026012,8.853529466748741,8.853529466748741,8.024075805453153,5.04620876619575,5.04620876619575,3.816036592762615,3.816036592762615,2.655141938872359,2.655141938872359,1.7276824147138115,1.7276824147138115,-1.6400000000000001,7965.508655134308,11.83405264196173,4.3192942210574286,2.0949533447113056,95.89720926959055,25.790112615484354,12.331867558483172,11.567374611118932,0.0,0.0,5.689743398203474,4.567099647791355,4.794537184071822,4.9839785209472085,0.0,0.0,0.0,6.4208216229260096,18.907691923874296,20.056445138322168,5.817862777835028,0.0,9.551078168738563,0.0,24.856655569157486,12.340549441675103,16.681124153888373,0.0,5.749511833283905,11.423410875365658,5.817862777835028,5.749511833283905,0.0,43.6854750932702,4.736862953800049,0.0,12.64872279366088,10.991380755684897,0.0,0.0,0.0,130.83,24.12557734443495,15.007591973753234,0.0,24.59507819855786,0.0,10.763943219404432,0.0,0.0,0.0,4.9839785209472085,15.57705782580294,6.287944066515495,0.0,14.92217970521542,27.79843660766776,4.580165658856135,-0.5984797545561431,0.0,-1.1438180272108849,-0.3464282564877803,0.0,0.5555555555555556,17,5,8,0,1,1,0,1,1,8,4,8,2,0,1,1,2,-1.8281999999999996,56.19380000000002,0,2,2,1,0,2,0,1,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(C(OC1N2C=C(C(=NC2=O)N)O)CO)O
-155,14.337159963828658,14.337159963828658,0.016317285976758633,-2.87009192334341,0.2926195760414486,857.815,810.4390000000002,857.2742282840001,330,0,0.3414575607244568,-0.4717044946528577,0.4717044946528577,0.3414575607244568,0.8360655737704918,1.459016393442623,2.0491803278688523,16.672423359893394,9.445995395457452,2.9156812677256547,-2.6713337121767653,2.6986147733507106,-2.8889384695495774,5.905556902088097,-0.38564372891642507,3.785626636694253,1.7740321099114127,2098.0646769655364,44.81889751952036,34.65422731275041,34.65422731275041,28.605458813279185,19.40361706122893,19.40361706122893,16.061404085838355,16.061404085838355,11.842800532829754,11.842800532829754,9.539944575273267,9.539944575273267,-5.8900000000000015,9575066747031.26,44.65725486499949,16.523155204308487,7.592817809083524,348.2656152352668,52.155444916094496,48.30195179152565,30.016916361976897,0.0,0.0,47.75444230361479,33.75120162537814,9.589074368143644,0.0,0.0,6.923737199690624,44.8882188506181,40.81552957006619,34.919806066204295,90.51174238866909,47.75444230361479,0.0,4.9839785209472085,17.250802561719567,121.65849160281786,13.213763929025836,53.74310174651847,0.0,0.0,0.0,0.0,0.0,0.0,124.48566290786947,77.8198113115574,17.250802561719567,88.22062456683709,41.339421705329364,0.0,0.0,0.0,265.88999999999993,131.6459595538011,43.46282486741528,0.0,29.66247422409447,0.0,54.06874918942185,38.24341917637915,0.0,0.0,4.9839785209472085,47.04891752125379,60.0719906858047,0.0,112.88491804725261,13.580421126809565,-10.319298107972951,-10.8426629853478,4.168445540090726,-8.592838500414658,7.049024193777808,0.0,0.5853658536585366,61,1,20,2,2,4,0,2,2,20,1,20,8,2,1,3,6,1.7495000000000014,197.41279999999946,0,1,0,0,0,1,0,0,0,0,8,8,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,0,0,0,8,9,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
-156,12.51380007558579,12.51380007558579,0.28944444444444417,-0.3104629629629627,0.6372564672521347,266.29999999999995,252.18799999999996,266.105527688,100,0,0.26573915443823504,-0.39870815580311614,0.39870815580311614,0.26573915443823504,0.9,1.5,2.15,16.180023071474526,10.083901810761226,2.373960693579329,-2.1855361223770053,2.3300589633776814,-2.302850775070164,6.346146214139505,0.09254115808436494,2.6319710725891117,2.1957315069469243,729.8872465421786,14.438793109825921,11.305162060755066,11.305162060755066,9.502907755397974,6.349794625877492,6.349794625877492,4.991152119859929,4.991152119859929,3.573722951872838,3.573722951872838,2.619890670162865,2.619890670162865,-2.6199999999999997,41556.19126510948,12.41566601807743,4.198083082794586,1.614728504145341,116.36520319692183,5.733667477162185,0.0,0.0,0.0,11.814359458703011,0.0,9.589074368143644,4.899909730850478,0.0,0.0,18.19910120538483,43.173478588160066,5.687386274683562,16.814289258077554,9.589074368143644,23.189132008070136,0.0,0.0,0.0,13.847474399381248,10.633577208012664,58.65200837755764,0.0,0.0,10.633577208012664,11.374772549367124,0.0,0.0,11.814359458703011,0.0,13.847474399381248,31.842880334931625,36.39820241076966,0.0,0.0,0.0,63.400000000000006,0.0,9.589074368143644,0.0,11.814359458703011,22.501675532761116,11.126902983393991,4.899909730850478,18.19910120538483,32.046575604766076,0.0,5.733667477162185,0.0,0.0,26.246232048374907,0.0,9.417974090870919,-0.5999074074074069,10.490778428655414,0.0,3.778256172839506,0.0,0.125,20,2,4,0,1,1,2,0,2,3,1,4,1,0,0,0,3,2.6862399999999997,77.91040000000002,0,0,0,1,0,0,0,0,0,0,2,2,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,2,0,2,2,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C(=CC=C1)C)N2C(=O)C3=C(C2=O)C=C(C=C3)N
-157,12.870784622490971,12.870784622490971,0.008948412698412511,-1.6867034211790155,0.3295438599556887,446.4080000000001,424.23200000000026,446.12129690399985,170,0,0.19659206844075094,-0.5079662131563947,0.5079662131563947,0.19659206844075094,1.0,1.6875,2.3125,16.546604604745475,9.893327801992198,2.4579983133344636,-2.402122228768126,2.4460195487947387,-2.548249054112948,5.879740907708935,-0.2317809473882083,2.7785805048532715,1.8871576094165925,1184.0211848743954,23.15397158052024,16.874234477127636,16.874234477127636,15.260457910671605,9.740511924758081,9.740511924758081,7.485507049989069,7.485507049989069,5.542996198695498,5.542996198695498,3.846791561270936,3.846791561270936,-3.15,14172938.98186749,22.0585694077172,8.413653906795918,3.574256171531396,180.67775740078585,44.53004121369767,64.4978592135747,5.428790391900541,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,24.26546827384644,17.696185628620217,19.280130997487447,44.53004121369767,10.969244356107037,0.0,0.0,0.0,30.51983193874151,13.716679505790452,52.18498147843902,0.0,28.57223441042315,10.16565334570059,0.0,17.248535499851716,0.0,68.77170942582788,4.736862953800049,0.0,11.6674178794453,45.60989053189483,0.0,22.292943266678474,0.0,170.04999999999998,48.305016128438865,35.43370155311605,0.0,33.791966933246286,5.563451491696996,6.06636706846161,25.30889874666236,12.13273413692322,0.0,0.0,13.890876844653445,16.628945183596574,0.0,12.870784622490971,60.25985069792912,-0.23293103811772609,-0.37043030913018393,8.46469203642544,-7.585475594818823,-0.6565137532752208,1.2877448215665206,0.3181818181818182,32,6,10,0,1,1,2,1,3,10,6,10,4,0,1,1,4,0.39469999999999966,110.52180000000001,0,4,4,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O
-158,13.04718253968254,13.04718253968254,0.04129062736205613,-0.5569581968589916,0.5665861073446039,408.49400000000014,380.27000000000015,408.1936739959999,158,0,0.1739317149299924,-0.5079666065471224,0.5079666065471224,0.1739317149299924,0.9333333333333333,1.5,2.066666666666667,16.493827424604326,9.886955192839928,2.349399105207265,-2.2916962756640813,2.4827052672287055,-2.219717581939737,6.03619543875245,0.0841796519134749,2.6684958829077052,2.1534257239977688,1020.7398910716443,21.999271042140986,17.820909595314625,17.820909595314625,14.184448305750031,10.037568596111084,10.037568596111084,8.154967417041968,8.154967417041968,5.198976388170468,5.198976388170468,3.524216517713429,3.524216517713429,-3.2099999999999995,3587803.3885529414,21.49770347032764,8.656051321800117,4.3503247039374635,176.50547618095788,20.056445138322168,34.66546521258092,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,35.43098341072952,58.23277767323472,11.126902983393991,6.4208216229260096,24.85098232239399,5.783244946364939,0.0,0.0,0.0,53.06138005528882,0.0,69.81752351444072,0.0,22.99804733313562,4.736862953800049,0.0,22.99804733313562,0.0,21.102827130887057,12.841643245852019,0.0,67.2680799602966,47.563717547652736,0.0,0.0,0.0,86.99000000000001,6.103966387748303,20.11411936859394,0.0,40.76556539412356,23.96854622924601,16.709660551835533,0.0,24.26546827384644,39.84698901243026,0.0,4.736862953800049,6.166823270975057,0.0,13.04718253968254,31.381975153517708,3.8346851663581467,-0.12338092496461806,6.494408661357614,4.0745604720866595,7.790412327653558,0.0,0.32,30,3,5,0,1,1,2,0,2,5,3,5,5,0,0,0,3,5.527300000000006,116.46490000000007,0,0,0,0,0,0,0,3,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)CC=C(C)C)O)C
-159,12.545202135775796,12.545202135775796,0.035072890139628665,-1.7378510359829908,0.6641856882931246,390.90700000000015,363.69100000000003,390.15978702399997,146,0,0.20611823970690313,-0.464663490484257,0.464663490484257,0.20611823970690313,1.4444444444444444,2.111111111111111,2.7037037037037037,35.4957054969839,9.701788044129305,2.4844288646937396,-2.3803564345114494,2.442539153558702,-2.4798089727143093,6.4460824306168885,-0.13683487313610895,2.6130256158461007,2.362569685705769,793.1304184697348,20.353006672199015,16.505588386601254,17.261517332619707,12.572623193949758,9.191238495668248,9.569202968677475,7.530328632367393,7.90829310537662,5.062476749112245,5.437719605715899,3.2394042543980306,3.594370975622756,-1.9100000000000001,577118.0635670015,21.39075448652621,8.405302054981842,4.685178787983984,165.4774473708507,14.637927532712576,17.143460629004803,0.0,5.783244946364939,0.0,0.0,4.794537184071822,0.0,0.0,0.0,49.594380656276805,38.84115785890103,23.48493672922594,11.294366800534387,19.432464716784395,23.167429782962394,0.0,0.0,11.835812092322787,53.06138005528882,0.0,58.07692568973388,0.0,0.0,0.0,0.0,0.0,11.600939890232516,22.274068098554274,14.325937321943691,11.835812092322787,47.46032924430513,58.07692568973388,0.0,0.0,0.0,63.60000000000001,17.302201803510023,14.69560176298435,0.0,17.236352921404546,22.823279977956105,11.993926152995277,20.109554847802038,6.076020106833881,19.075777413358384,19.92349450621513,16.337802844032566,5.676397943436633,6.251391870270537,24.189913332298097,10.616277886755187,0.4552350371617051,-0.3450507739414663,0.0,10.215421362714618,9.134857785749126,0.0,0.45454545454545453,27,1,4,1,1,2,0,0,0,4,1,5,6,0,0,0,2,4.7549000000000055,106.90080000000005,0,1,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(C2=CO1)CC(=O)C)(C)O)Cl
-160,12.019048091458806,12.019048091458806,0.14268518518518492,-0.18148148148148224,0.6966277086247052,232.27899999999997,216.15099999999995,232.109944372,90,0,0.3348132705250936,-0.4721890865976118,0.4721890865976118,0.3348132705250936,1.4705882352941178,2.2941176470588234,3.0,16.5521694132632,9.682208584662288,2.521630340917619,-2.326153554465537,2.552768740319996,-2.2593194759299724,5.935067960959487,-0.1396977902855149,2.849440468467995,2.1061486193760475,483.57541724211575,12.043605595440512,10.155466291709738,10.155466291709738,8.126845650481465,6.060495724549543,6.060495724549543,5.268382169793526,5.268382169793526,4.099406197926688,4.099406197926688,3.283924847027436,3.283924847027436,-1.5099999999999998,12725.601132178066,10.63184336651083,3.4893361123016917,1.3787886785250645,100.44895551784779,9.154013890853395,6.103966387748303,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,12.496841729759891,32.25256913693026,16.55154649116304,12.526325991278114,13.948551074925216,5.969305287951849,0.0,0.0,5.41499046939678,39.21390565590758,0.0,35.302353611575256,0.0,0.0,0.0,0.0,0.0,0.0,5.969305287951849,9.53140013787187,5.41499046939678,44.777357147604576,34.156053056931604,0.0,0.0,0.0,39.44,0.0,4.794537184071822,0.0,17.488262145096932,0.0,30.39902089054429,5.573104530069267,12.526325991278114,12.990104268152233,6.923737199690624,9.154013890853395,10.675703184051399,0.0,12.019048091458806,0.0,2.873861016628875,-0.14268518518518492,1.8849957482993198,6.259204459561602,4.179872685185185,0.0,0.5,17,0,3,1,1,2,0,1,1,3,0,3,1,0,1,1,3,3.3842000000000025,62.199000000000034,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3
-161,11.031935941043084,11.031935941043084,0.7680253212396071,-1.7089814814814817,0.3593894817396029,206.15,196.06999999999996,206.04265266000002,80,0,0.3251658986427848,-0.4993599709332015,0.4993599709332015,0.3251658986427848,1.3571428571428572,1.9285714285714286,2.2857142857142856,16.624050582687143,10.052084301525742,2.424445684911457,-2.1945362678863543,2.209211346831917,-2.429077568100711,5.9865931148128535,-0.1375241415784075,2.4336254362522527,2.7119135220106743,271.2118756352258,10.878315177510851,6.9917221471829425,6.9917221471829425,6.4852696651929325,3.7873797835958403,3.7873797835958403,2.796976140115189,2.796976140115189,1.8244493349758086,1.8244493349758086,1.0043120935803984,1.0043120935803984,-1.31,1316.5913610124687,10.76880220646178,3.824294411279639,1.646580923007873,78.47970561902642,30.269499928003576,12.207932775496605,6.103966387748303,11.542409818021115,0.0,5.945225213243084,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,6.606881964512918,35.0640371120754,5.783244946364939,0.0,0.0,0.0,18.31189916324491,6.606881964512918,11.70439008489926,0.0,0.0,0.0,0.0,0.0,0.0,56.23466304832628,9.53140013787187,0.0,0.0,11.70439008489926,0.0,0.0,0.0,127.45000000000002,42.40641615902202,9.901064578912528,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,20.426109579362823,4.385092592592593,0.0,11.031935941043084,44.263052721088435,0.0,-3.036222600151171,0.0,-4.875833333333334,-0.7680253212396071,0.0,0.5714285714285714,14,5,7,0,1,1,0,0,0,7,5,7,3,0,0,0,1,-2.046499999999999,41.263,0,5,5,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(C(C1C(=O)C(=C(O1)O)O)O)O)O
-162,12.554686476442427,12.554686476442427,0.0645725203661709,-0.41865457294028796,0.8255386096634982,324.37600000000003,304.21600000000007,324.13615912,124,0,0.173920464296051,-0.5073745338059478,0.5073745338059478,0.173920464296051,1.2083333333333333,1.9166666666666667,2.5833333333333335,16.493750317273893,9.920559025560081,2.3275075426819174,-2.278664453724355,2.449859937581458,-2.212942828241852,6.029402888532084,0.08422898904399118,2.539265996484321,2.0848500038017743,802.1337159229596,17.26722023457211,13.743939487817746,13.743939487817746,11.46923425058676,7.930151649375821,7.930151649375821,6.22757164012707,6.22757164012707,4.135449347818977,4.135449347818977,2.8832476210522673,2.8832476210522673,-2.749999999999999,263535.1821791288,16.11992715920916,6.396837870957429,2.9973192111029947,140.5761348889631,14.94991774348146,28.915953379297015,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,41.9809599792112,25.831747514004253,11.629818560158606,6.4208216229260096,19.74445492755328,5.783244946364939,0.0,0.0,0.0,32.79308403298157,0.0,64.7376815227638,0.0,17.248535499851716,4.736862953800049,0.0,17.248535499851716,0.0,15.99629973604635,6.4208216229260096,0.0,47.85715406921837,48.04732704767281,0.0,0.0,0.0,66.76,6.103966387748303,15.007591973753232,0.0,35.01605356083966,11.984273114623004,11.136556021766264,6.06636706846161,0.0,50.255329848523175,0.0,4.736862953800049,6.043400415721845,0.0,12.554686476442427,20.312803760393045,2.681097718535941,-0.19316714957587866,10.713551201217147,2.1322876511715787,3.922006592760561,0.0,0.25,24,2,4,0,1,1,2,0,2,4,2,4,3,0,0,0,3,4.313000000000003,91.66510000000004,0,0,0,0,0,0,0,2,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3)C
-163,12.67698904793399,12.67698904793399,0.0650232429340476,-0.5009143518518517,0.49922506719088716,366.3690000000001,348.2250000000001,366.1103382959999,138,0,0.34766619885923994,-0.5078220136112629,0.5078220136112629,0.34766619885923994,1.1111111111111112,1.9259259259259258,2.7037037037037037,16.507796086391927,9.922422676489552,2.3140953695174185,-2.329594349242118,2.4563010507898313,-2.322891830820404,6.148474426843246,0.0838229875240683,2.9743265558518086,1.9598474137159851,1291.4974658614142,18.921920772951363,15.212069686950874,15.212069686950874,12.876141876782567,8.787339172158054,8.787339172158054,7.497563630920227,7.497563630920227,5.182060605173397,5.182060605173397,3.891200640183237,3.891200640183237,-3.15,1878441.8850013213,16.055003078172696,5.1893194583351665,2.222774980993741,153.44221064689245,23.4145551765475,44.78807502304948,5.583020141642242,0.0,0.0,5.625586319077987,0.0,4.794537184071822,0.0,0.0,0.0,38.821851782156486,23.08240984308501,7.109797541277533,23.4145551765475,32.907733068321114,0.0,0.0,0.0,32.29016845621695,7.109797541277533,40.24904326869324,0.0,17.248535499851716,15.099312226678085,0.0,17.248535499851716,0.0,17.817375747101927,6.4208216229260096,0.0,25.831747514004253,37.89430733202496,0.0,32.907733068321114,0.0,82.04,5.625586319077987,9.901064578912528,0.0,11.350562644267594,44.40675673488893,18.405094737549014,12.13273413692322,19.242531678200752,13.847474399381248,0.0,18.30802778170679,23.372426010712672,0.0,12.67698904793399,11.278533910717059,1.297805649712441,1.316767332545201,6.382368640842215,1.6238861225287988,4.051000254437373,1.5835563639035861,0.2857142857142857,27,1,6,0,1,1,2,2,4,6,1,6,1,0,0,0,5,4.510200000000005,101.00680000000006,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C
-164,11.390891856359929,11.390891856359929,0.01075753758293474,-0.4766406840513977,0.5456191857032776,286.239,276.159,286.04773803999996,106,0,0.18558569472047773,-0.5078225161989602,0.5078225161989602,0.18558569472047773,0.7619047619047619,1.4761904761904763,2.1904761904761907,16.348833628394775,10.053214380979927,2.1933236246574324,-2.1173347656495043,2.422724634802593,-1.9881884910867424,5.776043549104097,0.4401323274968023,2.3635691539673593,2.3039024220614297,864.6639674584968,15.145899891012467,10.569452578065315,10.569452578065315,9.952397498181153,5.976884305977174,5.976884305977174,4.5128780665699395,4.5128780665699395,3.045512744818233,3.045512744818233,2.1195133184868937,2.1195133184868937,-3.15,53790.10680598916,12.862251838410245,4.447829199162572,2.1215920915712805,117.66789034459748,24.843260516416166,40.081993662581496,5.428790391900541,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,12.13273413692322,24.26546827384644,5.563451491696996,24.843260516416166,0.0,0.0,0.0,0.0,0.0,0.0,46.62152998674202,0.0,45.6454451542785,5.428790391900541,0.0,22.99804733313562,0.0,20.426109579362823,0.0,0.0,0.0,45.609890531894834,0.0,22.647397821142874,0.0,111.13000000000001,5.428790391900541,25.220646763434644,0.0,45.6454451542785,0.0,18.19910120538483,18.19910120538483,0.0,0.0,0.0,4.417150937053347,5.449396258503401,0.0,11.390891856359929,38.73374012144395,-0.24292774208448686,-0.9840943877551003,7.152993893532313,0.0,0.0,0.0,0.0,21,4,6,1,1,2,1,0,1,6,4,6,1,0,0,0,3,2.2340000000000018,73.6952,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1O)O)C2=CC(=C3C(=CC(=O)C=C3O2)O)O
-165,10.094542846957168,10.094542846957168,0.056555085768875246,-0.3092568215477425,0.8322290871426935,324.376,304.216,324.13615911999995,124,0,0.13297412133992834,-0.5078229628564778,0.5078229628564778,0.13297412133992834,1.125,1.9583333333333333,2.75,16.50718345752558,9.876283029861284,2.2940402064007115,-2.321321401434466,2.4373041015716086,-2.281393612335347,5.693293602347299,0.15667259008995674,2.5284533746693065,1.6746927895345567,835.7727600004587,16.896976746569035,13.743939487817746,13.743939487817746,11.427453471798822,8.116387348664883,8.116387348664883,6.959637360504435,6.959637360504435,4.611023763804559,4.611023763804559,3.3913930526535254,3.3913930526535254,-2.6199999999999997,318016.223199032,14.939933268773538,5.196390549946082,2.480028016166039,140.52232686489694,19.68678069728151,28.599098144119306,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.13273413692322,50.11652186459523,17.54772460632,12.170333456209914,19.68678069728151,6.076020106833881,0.0,0.0,0.0,31.78725287945234,6.606881964512918,53.09820992423292,0.0,22.99804733313562,9.473725907600098,0.0,22.99804733313562,0.0,22.420987565178017,6.4208216229260096,0.0,36.45573492063363,36.407855449141934,0.0,6.076020106833881,0.0,58.92,0.0,10.213054789681411,0.0,23.01798052371289,6.606881964512918,34.610199764584806,6.06636706846161,12.13273413692322,32.05622864313835,6.076020106833881,9.473725907600098,12.031984995457218,0.0,0.0,19.55015190767754,2.574752715909216,1.9345974388896232,8.744988814396281,4.8800242456690865,4.533499882001033,0.0,0.3,24,2,4,0,2,2,2,0,2,4,2,4,1,0,0,0,4,4.000700000000004,91.89460000000005,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C
-166,14.052709728191399,14.052709728191399,0.04485711792477942,-1.8180315443164226,0.3232809084683089,720.2600000000002,669.8600000000002,719.3184724800001,276,0,0.4092536565807266,-0.4951049963377507,0.4951049963377507,0.4092536565807266,1.2,1.88,2.5,35.495693535125554,9.833862264860056,2.642271052734931,-2.416572497587653,2.4895700264509153,-2.6323914381801887,6.349434452175693,-0.1621347647214506,3.7578677491986414,1.7849991233837597,1547.701444875116,37.29179978202493,30.443363447519022,31.199292393537476,23.359153220359598,16.72186352529097,17.0998279983002,14.002963211576025,14.38092768458525,9.972647618437056,10.352532609126948,6.600292088173594,6.913325846481915,-3.6500000000000004,48438249389.24746,39.14082787483486,15.301938668687487,8.113800435609164,298.36381107724094,38.590661625541905,40.72693595040178,5.724985593970254,11.814359458703011,0.0,12.062545358890265,14.905862972149976,9.589074368143644,0.0,0.0,56.1733163398753,44.88821885061809,39.4617752218807,25.321971826635405,47.96899090012823,41.16523098250935,0.0,10.216698334856808,11.835812092322787,102.58863085201686,33.21484877875993,46.51998379293245,0.0,5.749511833283905,14.953561288656857,10.481923458755384,5.749511833283905,11.600939890232516,103.98202377628903,39.75188499034167,11.835812092322787,59.947517935692744,35.93389898749413,5.022633313741326,0.0,0.0,156.47,65.67137391949827,24.284676131127995,0.0,29.689362335106246,17.857719730893475,11.136556021766264,31.067086526933213,65.95113233172128,12.999757306524504,5.316788604006331,35.28525465923276,29.089472815615903,6.735279066432247,55.84608396495668,14.429370108685411,-0.8814560856999316,-1.8844481627585543,2.6265723088601245,1.0031785089094662,10.461554032919137,6.018837886523968,0.6111111111111112,50,2,13,0,3,3,1,0,1,10,2,14,6,0,2,2,4,4.170500000000004,185.79249999999945,0,1,0,0,0,0,0,0,0,0,4,4,0,0,0,2,1,0,0,1,0,0,0,0,1,0,3,3,0,1,0,0,0,0,1,0,5,0,0,1,1,5,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C(C)C)C)C)OC)(NC(=O)O2)O
-167,13.315200619274545,13.315200619274545,0.021037656493330337,-1.4702554831606922,0.16880002191409244,741.916,678.4120000000001,741.429941076,298,0,0.3082204392515809,-0.46158038937199947,0.46158038937199947,0.3082204392515809,1.0192307692307692,1.6923076923076923,2.269230769230769,16.73045278487541,9.79428369688293,2.510024841502329,-2.4969048992683414,2.3685871056190035,-2.6511757545763808,5.914076213152456,-0.34149316653212514,3.065680685450284,1.9572681811948824,1239.1794423627405,39.0762568324011,32.16156369843282,32.16156369843282,24.339881155894894,18.536095655889575,18.536095655889575,15.49183974952176,15.49183974952176,10.868966580328582,10.868966580328582,7.678989637362155,7.678989637362155,-2.1100000000000008,62304711584.54531,44.28801719701397,19.468863746119077,11.216242509045456,307.62870461439695,58.91139865812607,30.702026074122767,18.363298405035366,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,38.4963563428089,66.62586216296415,30.5953613843362,49.08646077856378,63.600563295419235,18.038710757446346,0.0,4.899909730850478,23.671624184645573,153.62494471325292,20.702225929867296,23.80116485057091,0.0,0.0,0.0,0.0,0.0,0.0,142.22815959315614,38.06792632121571,23.671624184645573,80.57026851246441,23.80116485057091,0.0,0.0,0.0,201.75,109.11642729631191,39.91624852641899,0.0,31.652591779655886,11.993926152995277,6.286160523129555,12.999757306524504,65.76597990832573,6.923737199690624,0.0,23.684314769000245,30.71518103844832,0.0,40.32331697566953,54.53881276971598,-0.7727392593155012,-3.379484043536925,-0.7196688892616929,-4.076957241585217,11.610131123562011,3.5114075263034983,0.8157894736842105,52,5,14,0,3,3,0,0,0,14,5,14,9,0,2,2,3,1.6735000000000029,189.5359999999994,0,5,4,0,0,0,0,0,0,0,3,3,0,0,0,1,0,0,0,1,0,0,0,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)CO
-168,12.007726876448466,12.007726876448466,0.006868569958847992,-0.5680576365073116,0.7506744394120742,344.3190000000001,328.1910000000001,344.0896028519999,130,0,0.22752529936770394,-0.5035513463187461,0.5035513463187461,0.22752529936770394,0.88,1.48,2.04,16.49001795220125,10.03761951396337,2.2794601499571145,-2.1694378163967487,2.505616401979245,-2.0641344377788897,5.8369635933257,0.34828177912546526,2.611511852351806,2.3346586644623923,941.2027908959374,18.13746372257519,13.822419989267363,13.822419989267363,12.010769012897681,7.295420812518682,7.295420812518682,5.17123704201751,5.17123704201751,3.8148426892302716,3.8148426892302716,2.60947540295122,2.60947540295122,-3.3500000000000005,457160.81882529776,16.505767468678624,6.273733941290676,2.5910809255696874,142.5148848719159,28.840794588134905,17.07321074385534,17.25927108544225,16.92781405846835,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,24.26546827384644,11.629818560158606,21.3293926238326,28.840794588134905,0.0,0.0,0.0,0.0,0.0,21.3293926238326,40.55516291828041,0.0,51.394956987562395,19.63937925330069,0.0,28.747559166419524,0.0,31.542447413514008,0.0,0.0,0.0,39.543523463433225,0.0,22.647397821142874,0.0,98.36000000000001,11.178302225184446,15.007591973753234,0.0,34.33248182929759,11.3129633249809,6.06636706846161,14.219595082555067,31.37526581512397,0.0,0.0,18.627739798453494,20.988738555568773,0.0,12.007726876448466,20.800612498672564,-0.03734605403481628,-0.25869487147986225,8.00603610271269,0.0,0.0,4.159593558778853,0.16666666666666666,25,2,7,1,1,2,1,0,1,7,2,7,4,0,0,0,3,2.8486000000000002,90.02160000000003,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC=C(C=C1)C2=C(C(=C3C(=CC(=O)C(=C3O)OC)O2)O)OC
-169,11.297035771417535,11.297035771417535,0.015741340689933603,-0.17952364305200774,0.3913776689041082,442.72800000000024,392.3280000000002,442.3810808399999,182,0,0.06041626646772799,-0.3925620078548793,0.3925620078548793,0.06041626646772799,0.71875,1.40625,2.09375,16.27067399373912,9.332731930308988,2.680234715805483,-2.712462016954105,2.751718499361724,-2.648229742542876,5.336748159715953,-0.20698505461326824,2.672326851903383,1.5832402583462346,824.6882285417905,23.535169427003233,22.222489836816603,22.222489836816603,14.61824503481391,13.685284077190461,13.685284077190461,15.316911607153836,15.316911607153836,13.097055500911702,13.097055500911702,10.67055606839748,10.67055606839748,-0.33999999999999997,7965829.547437866,23.404131730819746,6.655507471803997,2.718882995527624,197.19228104989287,10.213054789681411,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,67.03902223442813,102.61606509180218,5.41499046939678,12.207932775496605,10.213054789681411,0.0,0.0,0.0,50.24366095486485,125.38522497935567,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,22.420987565178017,0.0,50.24366095486485,113.17729220385907,11.64912463690315,0.0,0.0,0.0,40.46,0.0,10.213054789681411,0.0,33.867894653083724,28.58369907727774,19.26246486877803,38.524929737556064,5.573104530069267,0.0,61.46591770435886,0.0,0.0,0.0,0.0,22.18181683846136,2.8559794360364794,1.826617115982195,0.0,12.78827716703639,19.680642775816906,0.0,0.9333333333333333,32,2,2,5,0,5,0,0,0,2,2,2,0,4,0,4,5,7.13970000000001,132.10960000000006,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C)O)C)C
-170,11.401721781305113,11.401721781305113,0.10319160997732402,-0.64078798185941,0.5456191857032776,286.239,276.159,286.04773803999996,106,0,0.2024131536243101,-0.5071857704192128,0.5071857704192128,0.2024131536243101,0.8571428571428571,1.5714285714285714,2.2857142857142856,16.37198060687291,10.042619258238723,2.2472088722249013,-2.1372575429868297,2.49033945293714,-1.992271684398327,5.827021315544612,0.3796639807789126,2.425739116491235,2.4167226962066555,864.6639674584968,15.145899891012467,10.569452578065315,10.569452578065315,9.98607100299237,5.988850434264589,5.988850434264589,4.461084114595833,4.461084114595833,3.091748735763183,3.091748735763183,2.1271073771648252,2.1271073771648252,-3.1500000000000004,59648.92487451947,12.862251838410245,4.447829199162572,1.9324738112852333,117.6678903445975,24.843260516416173,22.82272257713925,16.938549644058888,5.749511833283905,0.0,0.0,4.794537184071822,0.0,0.0,0.0,12.13273413692322,12.13273413692322,12.13273413692322,5.563451491696996,24.843260516416173,0.0,0.0,0.0,0.0,0.0,0.0,46.62152998674202,0.0,45.64544515427849,5.428790391900541,0.0,22.99804733313562,0.0,20.426109579362823,0.0,0.0,0.0,45.609890531894834,0.0,22.647397821142874,0.0,111.13000000000001,22.677325891752258,25.220646763434644,0.0,28.39690965442678,0.0,12.13273413692322,12.13273413692322,12.13273413692322,0.0,0.0,4.417150937053347,5.371944444444444,0.0,11.401721781305113,39.52199955908289,-0.5496887335180978,-2.252510445536237,8.006533394221886,0.0,0.0,0.0,0.0,21,4,6,1,1,2,1,0,1,6,4,6,1,0,0,0,3,2.234000000000001,73.6952,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C(=C1)C2=C(C(=C3C(=CC(=O)C=C3O2)O)O)O)O
-171,10.844908352229782,10.844908352229782,0.003412567187368376,-0.7511285903250193,0.7423283825225827,317.341,298.18899999999996,317.126322708,122,0,0.23080066396661839,-0.45358409556541374,0.45358409556541374,0.23080066396661839,1.2608695652173914,2.0434782608695654,2.8260869565217392,16.696854368784216,9.647609633288052,2.60642904188554,-2.4756442758158674,2.558717253156348,-2.5307561797558558,5.570070108685766,-0.03992841282078192,3.1235495035163017,1.7510471364007045,704.4692966125705,15.767220234572113,12.806508154968116,12.806508154968116,11.147032266176536,7.929385050335111,7.929385050335111,6.696763796567244,6.696763796567244,5.835388558901815,5.835388558901815,4.710983964082728,4.710983964082728,-1.6,421010.74338094826,13.804054808109615,4.4795351116712165,1.566497314559442,133.42177559467453,24.423643651081555,6.22790117073487,11.49902366656781,6.792942306099827,0.0,0.0,4.899909730850478,0.0,0.0,0.0,12.152040213667762,24.117007251546223,25.259846268035066,17.622923244893386,24.423643651081555,0.0,0.0,4.899909730850478,0.0,36.313486867702224,20.447496253289938,35.411677333984976,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,0.0,53.81023437846638,10.15185342319683,0.0,23.77562577705487,24.284774350590983,0.0,0.0,0.0,71.39,17.746858027879952,10.213054789681411,0.0,18.93874952299609,18.043780072480384,17.54772460632,0.0,7.109797541277533,23.108663974607577,6.076020106833881,14.210588861400147,16.43093450285685,0.0,1.9769066515495086,21.685315098261526,1.2071943499622075,1.3344322929789203,3.7861727607709748,3.511384978374065,0.6312251739028436,1.686434191343102,0.5294117647058824,23,2,6,1,3,4,1,0,1,6,2,6,1,0,1,1,5,0.6775999999999998,80.25760000000004,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1CC2C3(C=C1)C(CN2C(C4=CC5=C(C=C34)OCO5)O)O
-172,11.799317720143613,11.799317720143613,0.1442488662131518,-0.6583376900142774,0.727710124459569,349.206,336.10200000000003,347.977939996,104,0,0.3288171576555236,-0.3951192309668828,0.3951192309668828,0.3288171576555236,1.5789473684210527,2.3157894736842106,2.8947368421052633,79.91872804973676,10.170313723706753,2.3431938033127477,-2.12709743723987,2.3997191909397775,-2.3173080481297235,9.10929533339537,0.13737196595913778,2.7362594402343756,2.381025444596575,597.0933611999515,13.991199352633215,9.822665308411542,12.225158428453971,9.062080607913938,5.63106374174707,7.489548312120822,4.158451521198919,6.1089332655335316,2.9322490822808502,4.743145863492188,1.951658216252257,3.6145468019630282,-0.8300000000000001,22056.9873477293,14.57643404467455,6.081504859938699,3.020260752969058,120.84200051853425,10.213054789681411,0.0,0.0,0.0,5.559266895052007,5.689743398203474,14.345615352810384,4.794537184071822,0.0,11.761884949391115,15.929943897949348,11.061308237803182,12.617665194539086,28.89811068690913,10.213054789681411,33.76784895417435,0.0,9.551078168738563,0.0,23.148598853625224,6.606881964512918,37.5836678556785,0.0,0.0,11.24901029325548,0.0,0.0,27.691828847340464,37.72491934066337,0.0,0.0,17.358145927591746,20.771206070726016,0.0,6.076020106833881,0.0,95.32000000000001,17.35297668100378,14.69560176298435,0.0,17.230692807463832,11.984273114623004,0.0,33.587136406598724,0.0,0.0,20.913922418896558,5.106527394840706,1.382222222222222,4.401963457151047,27.11045410525321,18.26005869893361,-0.6266397129839583,0.0,0.0,2.6995234289703536,-0.1442488662131518,0.0,0.45454545454545453,19,3,6,0,1,1,0,1,1,6,3,8,3,0,1,1,2,0.2594999999999999,77.4093,0,2,2,0,0,2,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1C(C(SC1N2C=C(C(=O)NC2=O)C=CBr)CO)O
-173,14.448187358276643,14.448187358276643,0.025902777777777386,-1.3738089950039802,0.8302369504870571,334.3070000000001,319.187,334.10773317999997,126,0,0.3407248926033413,-0.4774970128323774,0.4774970128323774,0.3407248926033413,1.4583333333333333,2.2083333333333335,2.8333333333333335,19.14222968257915,10.151976837089618,2.232094401168649,-2.277428575914266,2.2158572592363757,-2.479244139593127,5.918875427167572,-0.11996517569841006,2.545937630397542,2.2340822141359755,908.4626860580638,17.430356941388645,12.874691389526092,12.874691389526092,11.417922655570507,7.4065098149055135,7.4065098149055135,5.399542170809438,5.399542170809438,3.892609135890394,3.892609135890394,2.7110130935084467,2.7110130935084467,-2.97,249759.02747962927,15.907916229637987,5.911235357255463,2.573395014411544,135.0651300560325,19.89032537748887,11.210628712464723,11.635083618880923,11.335970121252046,0.0,5.969305287951849,9.589074368143644,14.16893075269385,0.0,0.0,0.0,12.990104268152233,25.831112789350804,11.93098062037737,19.086016810659167,28.727749230370904,0.0,14.867866772744893,0.0,13.4684936056032,24.534178948588206,33.86721054878994,0.0,0.0,15.64548872675735,10.208277825509848,0.0,0.0,46.168359798620344,11.339293589984397,5.817220841045895,17.28172587545944,17.057747824146507,0.0,11.033401435232523,0.0,104.53000000000002,22.77876801259528,18.774026599890284,0.0,29.303200348331632,19.634269217737724,6.06636706846161,15.66385295025491,6.923737199690624,0.0,10.30076712495354,5.106527394840706,15.927497401738473,0.0,40.630340464876895,11.662796841890005,-1.0258619142101286,-2.403280429570562,0.9911810279667421,1.1990047083648274,2.851655232277076,0.0,0.3333333333333333,24,2,8,0,1,1,0,2,2,6,2,9,3,0,1,1,3,0.18989999999999996,83.81700000000005,0,0,0,0,1,2,0,0,1,1,2,1,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNC(=O)C3)F)C(=O)O
-174,11.895188964474677,11.895188964474677,0.04015636810279655,-0.3379629629629626,0.8908192017374431,292.132,282.052,290.98949066,86,0,0.2589566814815589,-0.5071201560155514,0.5071201560155514,0.2589566814815589,1.1176470588235294,1.8235294117647058,2.5294117647058822,79.9187310759531,10.156586909790244,2.109058438966356,-2.064865155630241,2.223524297890298,-2.114254213443213,9.103004439961355,0.10195614567287181,2.332444096884063,2.232219594372247,540.3706554225114,12.25071237662706,8.852228512490056,10.43822505160476,8.16470379794645,5.01543065372207,5.808428923279421,3.4816205521905594,4.397296080982248,2.2348833586721226,2.728134997389162,1.410046971604218,1.7711322320616993,-1.8099999999999994,8266.18187935712,11.668871767129149,5.013688895992475,2.8521436255378605,107.22660508144679,10.423315998847038,5.749511833283905,0.0,0.0,5.907179729351506,0.0,4.794537184071822,0.0,0.0,0.0,34.12904510333418,30.33183534230805,10.160105790515976,5.563451491696996,9.901064578912528,27.524509901984416,0.0,0.0,0.0,0.0,5.316788604006331,58.56710755522229,0.0,5.749511833283905,5.316788604006331,5.687386274683562,5.749511833283905,15.929943897949348,11.013707124192212,0.0,0.0,10.357988675768818,53.0036560635253,0.0,0.0,0.0,49.33,0.0,9.901064578912528,0.0,17.220143054332407,5.687386274683562,4.472719515832414,6.06636706846161,24.26546827384644,18.19910120538483,21.24673250195568,0.0,0.7439922944486438,3.2589259731670444,11.895188964474677,12.308203577727387,0.9306514550264552,-0.3781193310657591,13.824490399554882,0.0,0.0,0.0,0.0,17,2,3,0,0,0,2,0,2,2,2,4,2,0,0,0,2,3.4070000000000005,70.20200000000001,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)Br)O
-175,14.519456508259994,14.519456508259994,0.0646483401515523,-2.0332237805397275,0.13234966455950098,839.98,778.4920000000002,839.4204390120001,330,0,0.31210919280897487,-0.5067356836427903,0.5067356836427903,0.31210919280897487,0.9666666666666667,1.6333333333333333,2.2333333333333334,16.70627518650265,9.781263165537197,2.4951209168393604,-2.375654750580196,2.5369092845473054,-2.4617264733564443,6.21259749883335,-0.1602826976982583,3.462628362612246,1.942539573823854,2044.5183657925184,44.96300817834923,36.56174029938892,36.56174029938892,28.10709278753885,20.07510729541638,20.07510729541638,16.05536843344015,16.05536843344015,11.379118993369353,11.379118993369353,7.7220578491617005,7.7220578491617005,-5.16,3653742264324.895,47.51721515354993,19.48255966304027,9.724591375761921,350.87104323784877,49.427212952369395,23.352501887600017,12.356393797796823,0.0,17.59760440506795,11.756416440522447,24.187061260241816,5.008912523954532,0.0,0.0,52.84674631895476,26.344316129141138,87.85814380126396,41.211041592511044,63.288573084650345,40.02674439663295,0.0,10.017825047909064,23.671624184645573,98.9374331237054,39.67356848106373,53.33253545768118,0.0,22.99804733313562,14.790514511606428,5.687386274683562,22.99804733313562,0.0,118.57060090091292,28.59420041361561,30.595361384336197,77.7321593879168,42.20563247428719,0.0,10.772448428929591,0.0,213.85999999999999,95.54741621230991,39.60425831565011,0.0,44.65886588364422,12.965578028838586,0.0,64.29414659454471,58.951245501739166,6.923737199690624,5.316788604006331,23.684314769000245,29.79834684861378,0.0,53.87445023018925,51.60175068526268,-0.03765775371175173,-8.155504183661797,1.2631431950436207,4.229339425360251,14.327304652495362,4.848826900408601,0.5454545454545454,60,5,16,0,3,3,2,0,2,14,5,16,8,0,0,0,5,5.1425200000000055,223.33639999999932,0,2,2,0,0,0,0,2,0,0,4,4,0,0,0,2,1,0,0,0,0,0,0,0,0,0,2,2,0,1,0,0,0,0,2,0,14,0,0,0,1,5,0,0,0,1,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCN(C(=O)COC1=C2C3=C(C(=C1)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)C)O)N(C)C
-176,14.434279740583229,14.434279740583229,0.06734129901642971,-2.030949331503915,0.15588442875463648,811.9259999999998,754.47,811.389138884,318,0,0.31210919280897487,-0.5067356836427903,0.5067356836427903,0.31210919280897487,0.9482758620689655,1.603448275862069,2.206896551724138,16.706268949153042,9.781263217416136,2.4948893252642055,-2.375654643510293,2.5367346395476,-2.461724256116487,6.212564980324483,-0.16027076514820393,3.439471691908442,1.940891433220931,2009.2104220503022,43.54879461597612,35.14752673701582,35.14752673701582,27.069087985078056,18.998986343712954,18.998986343712954,15.455833194194424,15.455833194194424,11.133913938883937,11.133913938883937,7.204460138301762,7.204460138301762,-5.16,1378784661475.721,45.54093841594076,18.18430297508358,9.09444375772274,338.14115900905557,49.427212952369395,23.35250188760002,12.356393797796823,0.0,17.59760440506795,11.756416440522447,24.18706126024182,5.008912523954532,0.0,0.0,45.92300911926414,19.92349450621513,88.36105937802857,41.211041592511044,63.28857308465035,40.02674439663295,0.0,10.017825047909064,23.671624184645573,85.59287430108877,40.17648405782835,53.33253545768118,0.0,22.99804733313562,14.790514511606428,5.687386274683562,22.99804733313562,0.0,119.07351647767752,28.59420041361561,30.595361384336197,64.38760056530016,42.20563247428719,0.0,10.772448428929591,0.0,213.85999999999999,95.54741621230991,39.60425831565011,0.0,44.658865883644225,0.0,0.0,76.35073110117644,53.94233297778463,0.0,5.316788604006331,23.684314769000245,29.606053494327895,0.0,53.30074918892565,51.110514319157446,-0.058111161260631095,-8.24079014112585,1.245126613410968,3.5491592114721735,11.96708314767389,6.270215327418458,0.5238095238095238,58,5,16,0,3,3,2,0,2,14,5,16,6,0,0,0,5,4.362320000000004,214.10239999999934,0,2,2,0,0,0,0,2,0,0,4,4,0,0,0,2,1,0,0,1,0,0,0,0,0,0,2,2,0,1,0,0,0,0,2,0,14,0,0,0,1,5,0,0,0,1,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)N(C)N(C)C)C
-177,14.69633947863073,14.69633947863073,0.0547057322543989,-2.038272927197266,0.07713734077413395,910.1149999999998,838.547,909.4986893320001,360,0,0.31210919280897487,-0.5067356836427903,0.5067356836427903,0.31210919280897487,0.8923076923076924,1.5538461538461539,2.1538461538461537,16.706289596337683,9.781263037232595,2.4955859839553374,-2.375655211825096,2.537273896867538,-2.4910675290629634,6.212653590398257,-0.16030981616990883,3.5323156721016087,1.9404346711895797,2128.9898854455505,48.49854208428196,40.09727420532166,40.09727420532166,30.683102392460412,22.727349198823234,22.727349198823234,17.515371334258028,17.515371334258028,12.489199474500548,12.489199474500548,8.563673842873321,8.563673842873321,-5.16,44005618410134.48,52.464381847789404,22.83804735104114,11.63180943873835,382.6957538098318,49.427212952369395,23.352501887600017,12.356393797796823,0.0,17.59760440506795,11.756416440522447,24.187061260241816,5.008912523954532,0.0,0.0,73.115042341262,39.18595937499316,86.85231264773475,41.211041592511044,63.288573084650345,40.02674439663295,0.0,10.017825047909064,23.671624184645573,132.04737239186468,38.6677373275345,53.33253545768118,0.0,22.99804733313562,14.790514511606428,5.687386274683562,22.99804733313562,0.0,117.5647697473837,28.59420041361561,30.595361384336197,110.84209865607608,42.20563247428719,0.0,10.772448428929591,0.0,213.85999999999999,89.64023648295841,39.60425831565011,0.0,50.56604561299572,19.634269217737724,25.683286491704038,52.36149687089956,51.77963873607541,25.780124123026404,5.316788604006331,23.684314769000245,30.171114256742335,0.0,54.92799132099432,52.65585109870945,0.002079055540958441,-8.02720741870007,1.2972867135621393,6.826745923712616,19.952205251469877,1.4439337979683673,0.5918367346938775,65,5,16,0,3,3,2,0,2,14,5,16,13,0,0,0,5,7.093020000000012,246.42139999999912,0,2,2,0,0,0,0,2,0,0,4,4,0,0,0,2,1,0,0,0,0,0,0,0,0,0,2,2,0,1,0,0,0,0,2,0,14,0,0,0,1,5,0,0,0,1,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCN(C(=O)COC1=C2C3=C(C(=C1)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)C)O)N(CCC)CCC
-178,12.871752643514277,12.871752643514277,0.12376159571644263,-1.83166005565988,0.15316800209308554,655.7890000000003,606.3970000000004,655.346880148,258,0,0.33849323605753334,-0.46047403341524046,0.46047403341524046,0.33849323605753334,1.2127659574468086,1.9148936170212767,2.5106382978723403,16.573802170526314,9.678938696426517,2.7691180662527617,-2.5129700392847885,2.5073986608502854,-2.7621578595050136,5.986318015559608,-0.23472711761704929,3.620411212900146,1.478931157367037,1396.5242179145337,34.99298858481682,28.25158915206317,28.25158915206317,22.15467964002729,15.708858033926123,15.708858033926123,12.851522064910812,12.851522064910812,9.446355092144762,9.446355092144762,6.107542747281729,6.107542747281729,-3.84,9862695074.63149,37.616187271553315,15.83543359603496,7.6692891291527125,276.06790442677647,39.42715736403237,17.968180194371048,6.393639498790523,17.353284711086356,0.0,5.969305287951849,9.589074368143644,9.77851570501903,0.0,0.0,68.53165536088618,38.68304379822854,27.12304755279331,35.841639250416165,43.59407058139102,17.78366474665486,0.0,15.200676855804016,17.250802561719567,76.91220447091708,27.30910789438022,78.60801598085223,0.0,0.0,5.316788604006331,0.0,0.0,0.0,99.74811830396682,30.278159082741574,17.250802561719567,46.79975504025357,77.26491949903114,0.0,0.0,0.0,171.66,52.67198307628335,29.703193736737582,0.0,31.386819452054514,11.993926152995277,5.760247418874442,25.451018753595726,77.27165021106947,18.228060320501644,10.30076712495354,13.890876844653445,15.7866741160856,0.0,43.31685820377428,36.220825801546,-3.8009991033486354,-1.9212568530951566,0.0,16.72857319323196,8.541033284559587,2.878291357246365,0.5428571428571428,47,4,12,0,2,2,0,1,1,10,4,12,16,0,2,2,3,2.428400000000001,174.4800999999996,0,3,2,0,0,1,0,0,0,0,3,3,0,0,0,2,1,0,0,1,1,0,0,0,0,0,7,2,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C(=O)N(C2(C1(C(CC(C)C(C=CC=CCNC(=O)C(C)(C)C(C(=CC=CC=CCC3=CN=CO3)C)O)O)OC)O)COC2=O)C
-179,14.537839581346493,14.537839581346493,0.05916210887708173,-2.020190472417291,0.12444387009143516,838.0079999999996,774.5039999999999,837.441174456,330,0,0.31210920437410244,-0.5067356607159482,0.5067356607159482,0.31210920437410244,0.9333333333333333,1.5833333333333333,2.183333333333333,16.70616894820192,9.781262119677844,2.499343928341223,-2.378784642180739,2.5742828243398,-2.472723054951696,6.23374714122815,-0.16022461816698624,3.460964830686134,1.7039812438346253,2054.158984391986,44.540358447538836,36.60667087633424,36.60667087633424,28.14156763014949,20.697212929048792,20.697212929048792,17.234052430592005,17.234052430592005,12.281789441231046,12.281789441231046,8.685381357534697,8.685381357534697,-4.830000000000001,4920206418500.86,46.23996711794436,18.42418333795739,8.948268174609098,351.77918460112653,54.696787124260524,34.72727443696714,5.749511833283905,0.0,11.690424675716445,11.756416440522447,19.283521283065944,0.0,0.0,0.0,59.77048351864538,25.841400552376523,93.8754583910983,35.52365531782748,58.863700341619186,39.806950941965006,0.0,4.899909730850478,29.589530230806965,99.44034870047001,50.050277905697214,47.26616838921957,0.0,22.99804733313562,14.953561288656857,11.374772549367124,22.99804733313562,0.0,118.12883294312654,23.79966322954379,36.513267430497585,78.2350749646814,36.13926540582558,0.0,10.772448428929591,0.0,207.79,88.78286635172938,39.91624852641899,0.0,44.59674032504388,32.096931669811696,6.544756405912575,46.295129802437955,46.77072621212088,4.899909730850478,24.064172734238056,18.947451815200196,23.736778852613284,0.0,44.89739040724101,61.35226529136361,0.08706482021540163,-7.503007802412644,0.0,3.7327600981342126,19.83207006625053,1.4480115999279364,0.5777777777777777,60,6,15,0,4,4,2,0,2,14,6,15,5,0,1,1,6,5.532120000000007,227.30619999999922,0,2,2,0,0,0,0,3,0,0,3,3,0,0,0,2,1,0,0,0,0,0,0,0,0,0,2,1,0,2,0,0,0,0,2,0,14,0,0,0,1,4,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,3,3,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2N5CCN(CC5)CC(C)C)O)O)C
-180,14.37422529690063,14.37422529690063,0.04596802639635422,-5.203935377779476,0.04232582185610736,1339.4819999999995,1251.7859999999994,1338.5944283339995,510,0,0.4724664990655138,-0.3935663895667112,0.4724664990655138,0.3935663895667112,0.8387096774193549,1.4408602150537635,2.010752688172043,32.22777263789799,9.55258588228446,2.6632099686307162,-2.478349257362504,2.625427867196629,-2.5568144550491034,7.900855849179964,-0.12396272105016522,1.6096412311253703,1.178631838289818,3808.8999114071594,69.20528438653898,53.79686888702156,55.507792658949214,43.04100176682022,30.538741304686226,33.925597957754825,26.993581313252687,30.261809304287,20.169059327093905,22.151073233202954,15.266264400726579,16.92983906848522,-7.390000000000003,2.2875358385514492e+22,71.45820763900468,26.075372716784027,13.658357413848966,536.9881490669319,70.6125788943819,30.155919955625713,17.692941169337626,51.187511241878035,5.156436481820707,7.822697123132171,62.15356845762474,17.966823790207474,9.967957041894417,0.0,34.61868599845312,70.60046445743895,137.30403595961835,24.291614433792528,75.4354292274206,93.12700408954136,0.0,30.15261241864564,94.7108051231128,180.32364193448186,25.14107503109908,40.64066718090446,0.0,0.0,50.76924954814796,5.817862777835028,0.0,7.822697123132171,156.93265088762982,61.74841898707526,45.33158606223269,139.17057382013658,60.77431786063217,0.0,11.16387793838399,0.0,545.9599999999998,164.87440208274845,61.6510719501969,0.0,87.61077856840515,45.372382007618135,17.1501889060673,6.923737199690624,20.771211599071872,40.694706105287,25.585512770854287,68.89724381526598,55.9175632854019,0.0,133.10295110723422,27.494635929369153,39.6261165822399,-7.820995327087487,-1.0739396980819873,-5.092886496212632,14.942162707477287,-9.12338586811811,0.6440677966101694,93,19,32,0,6,6,0,2,2,24,12,34,27,0,2,2,8,0.3220999999999964,337.23490000000027,0,2,2,1,0,4,0,0,0,0,7,7,0,0,3,7,2,7,0,0,0,0,0,0,0,0,6,7,0,1,0,0,0,0,0,0,7,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,6,0,0,0,0,0,1,0,0,0,0,0,0,0,CC1=C2C(C(C(=N2)C=C3C(C(C(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)NCC(C)OP(=O)(O)OC6C(OC(C6O)N7C=NC8=NC(=NC(=C87)N)S(=O)(=O)C)CO)CC(=O)N)(C(C4CCC(=O)N)(C)CC(=O)N)C)C)N3)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N
-181,13.215877320063829,13.215877320063829,0.051908147518266334,-1.4748183521508285,0.299002304282715,528.5980000000003,492.3100000000004,528.2359327319999,206,0,0.3305397909286672,-0.4617921143479251,0.4617921143479251,0.3305397909286672,1.0789473684210527,1.868421052631579,2.6052631578947367,16.644334323546733,9.510661275790605,2.8262764825532174,-2.5784125432454563,2.716549348952278,-2.6637707868447342,5.832987133255188,-0.23173914471696214,3.650205005746246,1.4374349876196872,1146.6910223511948,26.924074484064487,22.052765653638676,22.052765653638676,18.077607031498875,13.484648452816897,13.484648452816897,11.831951154445358,11.831951154445358,10.125908253250964,10.125908253250964,7.676311510151441,7.676311510151441,-2.3,489974895.063721,25.950058859395472,8.858039421069076,3.484042951244769,221.64346903303613,33.89736955868165,30.016916361976897,0.0,0.0,0.0,11.938610575903699,0.0,9.589074368143644,0.0,0.0,30.724902050261534,44.75906390506243,23.98785230599055,36.940653561667524,43.486443926825295,11.938610575903699,0.0,0.0,10.82998093879356,88.17643165148478,19.820645893538753,47.60232970114182,0.0,0.0,0.0,0.0,0.0,0.0,83.69424481983275,33.27338913714389,10.82998093879356,46.4544980907759,47.60232970114182,0.0,0.0,0.0,124.05000000000003,52.28259229990953,19.802129157825057,0.0,25.42169670452244,31.442451363360213,6.4208216229260096,36.800922157095414,6.076020106833881,0.0,19.92349450621513,23.684314769000245,30.605398126215952,0.0,26.234909113336695,21.714344386526978,-1.761158946680715,-1.098905816956413,0.0,8.208549815569047,6.430196655321791,0.0,0.6551724137931034,38,2,9,2,4,6,0,0,0,9,2,9,1,1,3,4,6,2.0675000000000003,133.68159999999997,0,2,2,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,2,0,0,1,2,5,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4O)(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O
-182,10.696122073771022,10.696122073771022,0.27422222761754766,-1.1308645124716559,0.38010726902738845,383.4300000000001,362.2620000000001,383.12633977199994,142,0,0.3199991992045901,-0.48008606933062276,0.48008606933062276,0.3199991992045901,1.3846153846153846,2.1538461538461537,2.8846153846153846,32.16649237062947,10.134021440896523,2.4344394575856363,-2.166958431424963,2.3336829665076158,-2.3283915366402335,7.98832447289838,-0.13805406052042693,3.151609492888807,1.6383653242366965,786.8729178081471,18.844570503761737,13.802849479847243,14.61934606077497,12.396754605515328,8.045688116074306,9.200388654453555,6.070367993673814,7.220197907934874,4.304549417771277,5.393161926374952,2.8149392355892435,3.910259098786517,-1.9200000000000002,865189.292816314,18.85875061161504,7.759613021679259,3.617414965986394,152.7108034023044,36.09087974043789,23.76647432226083,12.045763948569899,0.0,0.0,5.969305287951849,4.794537184071822,9.967957041894417,11.761884949391115,0.0,0.0,18.24004229813441,11.949697178359866,17.947987180129104,24.85098232239399,34.582454450410516,0.0,14.53505668968577,5.733667477162185,37.00246278605375,17.23937469065576,18.590530714839225,0.0,0.0,11.46733495432437,5.817862777835028,0.0,11.761884949391115,71.68339136804619,9.53140013787187,0.0,12.64872279366088,18.590530714839225,0.0,11.033401435232523,0.0,169.74,36.55094645107959,15.007591973753234,0.0,5.817862777835028,28.959930271652112,0.0,24.286048595768733,10.633466716252965,0.0,9.967957041894417,21.310725302965125,7.443491963500532,1.4130671296296293,18.84930162792991,29.402748203153873,12.387426576605142,0.1427352235691819,0.7943627371395781,-0.2664667948611801,0.0,0.0,0.5333333333333333,26,7,10,0,1,1,0,2,2,10,5,11,7,0,1,1,3,-0.8320999999999981,95.41720000000005,1,2,2,1,0,3,0,0,1,1,1,0,0,0,0,3,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,C1=CN=C(C2=C1N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
-183,9.199792611489041,9.199792611489041,0.15839419564121937,0.15839419564121937,0.816918262443957,258.365,236.18899999999996,258.173213324,102,0,0.08935353999790104,-0.392035151692973,0.392035151692973,0.08935353999790104,1.5263157894736843,2.3157894736842106,3.1052631578947367,16.250391537665447,9.758361148054124,2.5107425427614767,-2.3028366546427033,2.500216280543302,-2.4087258378150365,5.625201878641236,0.2843153971599931,2.92310862413988,1.9962852736755625,511.22532660450133,13.457819157813608,11.686955930883864,11.686955930883864,9.170669069855682,7.000152152498544,7.000152152498544,5.891919537920562,5.891919537920562,4.694678363392865,4.694678363392865,3.52884541280341,3.52884541280341,-1.3199999999999998,35626.847911016856,12.70059785841761,4.655436098255607,1.8840086744757074,114.48348853022777,10.423315998847038,0.0,0.0,0.0,0.0,0.0,4.899909730850478,0.0,0.0,0.0,29.848225842287977,38.44287098837844,17.647133149992918,12.772657576647445,5.106527394840706,5.687386274683562,0.0,4.899909730850478,0.0,31.34614652707395,25.516098957109016,41.478044402446585,0.0,0.0,5.316788604006331,5.687386274683562,0.0,0.0,36.3715230909284,5.41499046939678,0.0,25.328831937239638,35.91459291074959,0.0,0.0,0.0,35.5,0.0,5.106527394840706,0.0,12.021872433909698,6.165775612134527,18.53868255890785,17.671659389306566,0.0,6.923737199690624,47.60585869821431,0.0,0.0,0.0,2.404880007558579,12.86270809712774,3.9392597316704467,0.0,8.64924508692366,4.758804799697657,3.2800318090199037,2.188403801335349,0.5,19,2,3,0,2,2,1,0,1,3,2,3,3,0,1,1,3,2.3402000000000007,78.23750000000004,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=CCC12CCN(C1NC3=CC=CC=C23)C)CO
-184,11.863288295464141,11.863288295464141,0.03696372524114255,0.03696372524114255,0.297894020476166,369.49400000000014,346.31000000000006,369.1623313560001,136,0,0.17959024276593313,-0.38261414429478785,0.38261414429478785,0.17959024276593313,1.2307692307692308,2.1153846153846154,2.923076923076923,32.133500428739154,10.122462532787377,2.155819549233699,-2.100745991967976,2.395443872187804,-2.1925370605092187,7.251658603240072,0.5832340534445294,3.008240833928169,1.9943074432778534,1123.7659312503033,18.095647359318303,14.76334569749818,15.579842278425906,12.723876650462412,8.950546514878367,9.767043095806093,6.303847411222407,7.356046252545649,4.579664365521109,5.765503394623897,3.384431977163791,4.618344728608758,-2.35,1372079.7020404753,17.083353632136404,7.106978657102833,2.8767239183322433,154.5147832927272,16.367244685174846,0.0,5.428790391900541,0.0,0.0,0.0,14.575021927518044,0.0,0.0,11.336785877934737,6.923737199690624,30.810224679759013,41.17300463159802,27.96546403229776,0.0,48.22986184971861,0.0,15.097273347452553,5.733667477162185,13.4684936056032,31.495814227656634,40.55516291828041,0.0,0.0,21.796035077075388,5.687386274683562,0.0,11.336785877934737,35.95951036709653,6.544756405912575,0.0,6.923737199690624,35.126372526379875,0.0,31.20568969710031,0.0,87.87,0.0,4.794537184071822,0.0,5.428790391900541,13.08951281182515,45.62442025744054,10.902924932081056,23.469520014857956,6.06636706846161,39.47053328807273,5.733667477162185,4.334347731376502,1.6555891492399426,11.863288295464141,12.640346891447633,9.022615226775617,0.0,9.534970428751544,0.0,6.115508943611292,0.0,0.3157894736842105,26,5,6,0,0,0,2,2,4,6,4,7,7,0,0,0,4,2.677599999999999,111.53550000000003,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,1,3,1,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CCNCCN1C2=C3C(=C4C=CC(=O)C=C4SC3=C(C=C2)NCCN)N1
-185,10.281445100831375,10.281445100831375,0.3469354948769634,-1.144149614965362,0.49306756154024667,370.8370000000001,347.653,370.14078289599996,138,0,0.16169642969150883,-0.3935668564308472,0.3935668564308472,0.16169642969150883,1.32,2.08,2.76,35.49569675864272,10.120398008542875,2.4697296904710373,-2.2659048110567985,2.4151992818617236,-2.440391647694251,6.296866797384992,-0.02194023721216386,3.294347211430361,1.60464697401204,642.8058846159489,17.551677284948287,13.729023043229924,14.48495198924838,12.07971869811898,8.682583017590042,9.060547490599271,6.850399679395713,7.2376484205774085,5.206457480232194,5.400081850823042,3.874229293408513,4.063392398563858,-1.32,877604.2140834138,17.111817824221323,6.770461595993757,3.0191482298075245,150.3069916486145,35.5899320771853,29.152395254821258,12.045763948569899,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,24.442583136084536,12.841643245852019,12.10820789760957,18.962959428095623,20.056445138322168,28.793575217434665,0.0,4.9839785209472085,0.0,56.26492765483177,28.809060092275203,11.219476885354403,0.0,0.0,15.53348693886314,17.19263532720215,0.0,11.600939890232516,64.16077502200912,4.736862953800049,0.0,25.683286491704038,6.06636706846161,5.153109816892792,0.0,0.0,110.11000000000001,24.539800333979777,15.319582184522117,0.0,6.606881964512918,23.681504612774923,24.21641579521914,12.841643245852019,10.966276799312087,0.0,15.617555728959871,16.337802844032566,5.621507857772739,6.208727359256459,6.1056886180398084,36.70218363925228,1.6992422787016046,0.5720710506424795,2.221584911984894,0.8045797767771612,0.008858952017020805,0.0,0.6875,25,5,8,1,2,3,0,1,1,8,5,9,4,1,1,2,4,0.7178999999999998,93.85480000000003,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1CCC(C1)NC2=CC(=NC3=C2NCN3C4C(C(C(O4)CO)O)O)Cl
-186,11.948194444444445,11.948194444444445,0.009722222222222188,-2.755208333333334,0.5529303059278002,124.13400000000001,114.054,124.08120475999999,50,0,0.26083248691303895,-0.3302487150320165,0.3302487150320165,0.26083248691303895,1.25,1.75,1.875,19.285204441464767,10.231535875171103,2.239844179522745,-2.099131878431781,2.133752955610776,-2.296832724242084,4.653990974180238,0.004739645309792448,1.672629192274968,3.373381552563661,65.05865002596163,6.621320343559642,4.531949827957348,4.531949827957348,3.6213203435596424,2.4015678351235,2.4015678351235,1.5987503350801644,1.5987503350801644,0.8087374163581551,0.8087374163581551,0.3132330903499277,0.3132330903499277,-0.22000000000000003,41.8157298068742,7.78,2.938301378676948,2.872924704797209,46.84492957089727,11.46733495432437,0.0,0.0,0.0,5.922529168094576,0.0,0.0,8.78083009534964,0.0,0.0,0.0,6.544756405912575,6.4208216229260096,6.544756405912575,8.78083009534964,0.0,0.0,0.0,11.46733495432437,12.343350791020587,13.08951281182515,0.0,0.0,0.0,11.46733495432437,8.78083009534964,0.0,0.0,19.012041979919726,0.0,0.0,6.4208216229260096,0.0,0.0,0.0,0.0,52.04,12.467285574007152,8.78083009534964,0.0,12.965578028838586,0.0,0.0,0.0,0.0,0.0,5.733667477162185,5.733667477162185,23.89638888888889,0.0,0.0,0.0,9.541458333333333,-2.755208333333334,0.0,-0.3159722222222223,-0.6166666666666665,0.0,1.0,8,4,2,0,0,0,0,0,0,2,2,4,3,0,0,0,0,-0.07080000000000009,27.6728,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(CN)C(CN)(F)F
-187,14.453115473041066,14.453115473041066,0.06729014445284287,-0.19479667947425838,0.7210126928464315,312.413,295.277,312.10964776400004,112,0,0.1821183781388698,-0.3645883292289725,0.3645883292289725,0.1821183781388698,1.1363636363636365,1.9090909090909092,2.5454545454545454,32.133490456674615,9.950738179624672,2.144392814664369,-2.1131800432784047,2.303116662071731,-1.985455060443101,7.132867113408631,0.6272310662650243,3.036890987543792,1.9115190162095481,767.7681503814723,15.526733258565956,12.506929050869308,13.323425631797035,10.685871848001627,7.168115384841629,8.047768196096523,5.15452068625755,6.012623538115569,3.757396560435992,4.635411333146812,2.423142225734581,3.188312214023964,-2.1999999999999997,174451.1658884656,14.725427152596582,6.279085849215719,2.8753187884892752,133.2158267127071,5.316788604006331,5.817220841045895,5.131558479839333,0.0,0.0,0.0,0.0,9.374393568622029,0.0,11.336785877934737,49.38830667892189,17.193270051855603,23.909092291001496,5.693927994848461,4.39041504767482,16.468344357774072,0.0,4.9839785209472085,0.0,12.841643245852017,12.36446058668352,70.98559964575014,0.0,11.126902983393991,5.316788604006331,9.521973527514152,0.0,11.336785877934737,12.031650503624398,0.0,5.817220841045895,24.099022732397476,53.910999318158794,0.0,11.126902983393991,0.0,24.92,0.0,4.39041504767482,0.0,11.735126887207288,5.563451491696996,21.952389458081782,0.0,17.403152946396347,61.81604143206499,10.30076712495354,0.0,14.453115473041066,1.5607842737135664,4.50025551849145,5.920411267619338,3.4189052057283487,-0.1275065350214155,15.044809306976688,0.0,2.047080498866213,1.848811657251412,0.16666666666666666,22,1,2,0,0,0,2,1,3,3,1,4,4,0,0,0,3,5.142700000000003,91.01370000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C3=CSC(=N3)NC
-188,11.40408243857706,11.40408243857706,0.36822152872231295,0.36822152872231295,0.4926436537676807,285.497,254.24899999999994,285.212635612,112,0,0.22215995856598741,-0.34186088918751917,0.34186088918751917,0.22215995856598741,1.0,1.6842105263157894,2.3157894736842106,32.16649109512931,10.092225633959925,2.1828839832536753,-2.1407865087220768,2.1326368290108957,-2.264879825877694,7.9880266602151675,-0.12694590433625963,2.815547563834452,1.7497076368048319,232.78882279004367,13.76130225617747,12.663205113039353,13.47970169396708,9.342535255101097,8.198196915985033,9.352897454364282,5.571586262932111,6.7963311343237,3.8191500415894093,4.867749631208899,2.5552739505091004,3.5171323688695826,-0.18000000000000005,24354.48642716801,16.873134962805526,11.630495893164133,8.564250818623208,123.25201738586185,4.899909730850478,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,11.761884949391115,0.0,51.8694885601727,18.59449685259881,25.263188041497948,0.0,4.794537184071822,17.66906467874262,0.0,4.899909730850478,0.0,71.13195342895074,24.595220025318728,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,35.40230948552071,4.794537184071822,0.0,71.13195342895074,0.0,0.0,0.0,0.0,20.310000000000002,0.0,4.794537184071822,0.0,0.0,5.907179729351506,31.684009664423957,57.11942659015488,0.0,16.66179468024159,6.923737199690624,0.0,0.0,2.020165536957564,13.432584893224723,0.0,0.0,2.7702358900223887,0.0,13.036331107447436,4.240682572347886,0.0,0.9375,19,0,2,0,1,1,0,0,0,2,0,3,12,0,1,1,1,4.482700000000004,85.74900000000007,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,9,0,CCCCCCCCCCSCCN1CCCC1=O
-189,11.53385723733938,11.53385723733938,0.03189153439153469,-1.1711205593348455,0.47489073052892516,268.229,256.133,268.08076948400003,102,0,0.32688686811783,-0.3875283903343449,0.3875283903343449,0.32688686811783,1.3157894736842106,2.0526315789473686,2.6842105263157894,16.5542957800095,10.139065228171996,2.414695207296798,-2.1590302099804273,2.297332844306275,-2.3042553207502694,5.683940503510651,-0.029940977409889814,2.8631339724776907,2.1687271147924077,731.3306185123979,13.731686328639373,9.900350599339552,9.900350599339552,8.98607100299237,5.695211124680285,5.695211124680285,4.470250784413813,4.470250784413813,3.219065382284711,3.219065382284711,2.2024464247508573,2.2024464247508573,-1.97,28382.24706917135,12.083816346068614,4.015510992504,1.7041435386377124,105.03507985412159,14.94991774348146,17.855109996264332,11.74460188835113,0.0,5.559266895052008,5.689743398203474,19.32959387375759,9.77851570501903,0.0,0.0,0.0,6.923737199690624,0.0,12.431286462512844,14.94991774348146,11.16387793838399,0.0,19.51903521063298,0.0,31.4635375336704,0.0,27.165404736163666,0.0,0.0,11.24901029325548,0.0,0.0,0.0,48.0439891635593,4.736862953800049,0.0,13.151638370425495,15.916394442908185,0.0,11.16387793838399,0.0,133.23000000000002,35.78881062723526,19.802129157825057,0.0,11.16387793838399,0.0,0.0,10.894419722555895,6.923737199690624,0.0,14.951935562841626,4.736862953800049,6.729495464852607,0.0,31.146679185563112,19.564313350340136,-1.1366109221466356,0.0,0.0,-2.4175212585034034,1.6136441798941799,0.0,0.5,19,4,9,0,1,1,0,2,2,7,4,9,1,0,1,1,3,-1.947999999999999,62.572,0,2,2,0,0,4,2,0,0,0,0,0,0,0,0,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C(C(C(O1)N2C=NC3=C2NC(=O)NC3=O)O)O
-190,11.993586360929434,11.993586360929434,0.07902427406147683,-4.654971730774326,0.21464776742756828,393.2930000000001,373.1330000000001,393.1049492299999,146,0,0.4690870952063451,-0.39366333305713885,0.4690870952063451,0.39366333305713885,1.5769230769230769,2.269230769230769,2.8461538461538463,31.204462242827482,10.02714579683649,2.366597766303282,-2.1950118222728805,2.385005721280825,-2.2957656064611247,7.458288475520724,-0.1067672141338109,2.9281383396342515,2.173196077368136,751.6263675524888,19.48276318419594,13.732594714826838,14.627021905826753,12.1403788698988,7.451191841575709,8.98148858491593,5.639330687098688,6.878683478287998,3.748991392875444,4.234411954390226,2.5875206104830433,2.9731875576827287,-2.0200000000000005,423142.34332220606,20.293845952662853,8.118421335433096,5.001821692898154,146.91643798402217,40.5645578871119,12.045763948569899,5.687386274683562,12.358434587102614,0.0,13.381964018184178,14.112821529855461,4.565048284931329,4.9839785209472085,0.0,0.0,6.4208216229260096,12.965578028838582,19.31773031677414,33.51354618486067,31.68638076275338,0.0,9.967957041894417,5.917906046161393,18.75268918140918,36.21180172372202,10.35380407912383,0.0,0.0,21.509632707071002,17.453588333505085,0.0,7.822697123132171,63.864706418542376,18.620195584515017,5.917906046161393,6.4208216229260096,4.794537184071822,0.0,0.0,0.0,200.32999999999996,38.23861958734166,19.26065004791568,0.0,30.481291920944013,6.410095306116121,4.899909730850478,7.04767198267719,0.0,0.0,19.808492807612566,20.257353636467187,20.860460182504283,0.0,47.71481447941299,12.21283352576823,4.690595995876329,-0.6136436457745524,0.0,-0.8594807513480867,-0.7289155013857394,-3.3044420628312383,0.5833333333333334,26,7,13,0,1,1,0,1,1,9,6,14,8,0,1,1,2,-1.8105999999999998,89.20970000000001,0,1,1,1,0,2,1,0,0,0,1,1,0,0,0,2,2,1,0,0,0,1,0,0,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C=O)C1=C(NC(=NC1=O)N)NC2CC(C(O2)CO)COP(=O)(O)O
-191,11.949161365163349,11.949161365163349,0.12653376165280927,-0.66388862643823,0.5129837937962392,320.68399999999997,311.61199999999997,320.008765688,112,0,0.19666452082783692,-0.5062571437017375,0.5062571437017375,0.19666452082783692,0.9545454545454546,1.6818181818181819,2.3636363636363638,35.495692040131175,10.006643093080827,2.2381102345816535,-2.1252292040976974,2.4369296398335045,-2.0516416504965242,6.341116129306957,0.40361511910241266,2.4731523661938732,2.3357112661676394,914.7485061349423,16.016143379015546,10.870066781884915,11.625995727903371,10.396754605515328,6.0814192538609335,6.459383726870161,4.613412846915539,4.991377319924767,3.238479377914515,3.603746541738716,2.1366278395750613,2.3302169707051035,-2.8600000000000003,91363.19471193406,14.093099980398282,4.85237000796533,2.009271952636052,127.97115657147916,24.843260516416173,28.348271467645187,22.688061477342792,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,17.667306958694127,17.696185628620217,6.06636706846161,5.563451491696996,24.843260516416173,11.600939890232516,0.0,0.0,0.0,0.0,0.0,45.77459215919919,0.0,45.44864922710105,5.428790391900541,0.0,22.99804733313562,11.600939890232516,20.426109579362823,0.0,0.0,0.0,39.740319390610665,5.022633313741326,22.450601893965427,0.0,111.13000000000001,16.92781405846835,25.220646763434644,0.0,33.40880738257757,5.563451491696996,12.329530064100666,18.19910120538483,0.0,0.0,0.0,16.018090827285864,5.244507983749055,5.847523568792207,11.949161365163349,38.46701713872213,-0.403176860250273,-1.7008962214277257,4.74045864127544,1.1331821617535902,0.0,0.0,0.0,22,4,6,1,1,2,1,0,1,6,4,7,1,0,0,0,3,2.8874000000000013,78.7052,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1C2=COC3=C(C(=CC(=O)C3=C2O)O)Cl)O)O
-192,11.616388416477703,11.616388416477703,0.08148148148148171,-0.4914786470143613,0.7903233267419785,222.196,212.11599999999996,222.05282342,84,0,0.2937267771704069,-0.49659774101771587,0.49659774101771587,0.2937267771704069,1.375,2.125,2.75,16.478871174551315,10.046814857968823,2.1651093006529365,-2.0886204122253194,2.314382138788201,-2.0584921231718054,5.702742855606361,0.22116000580527342,2.2704945113242934,2.7881838522002083,542.9661722587346,11.706742302257043,8.558329651146932,8.558329651146932,7.651397005390979,4.600183633320558,4.600183633320558,3.2657397083189075,3.2657397083189075,2.2558522705542283,2.2558522705542283,1.5273134653903198,1.5273134653903198,-2.01,4572.775945807127,10.505887620877782,3.861864738219716,1.610132575035293,90.86575809244152,19.367068680534807,23.68009270836826,5.428790391900541,0.0,5.946307760461352,0.0,4.794537184071822,0.0,0.0,0.0,0.0,17.696185628620217,6.06636706846161,7.109797541277533,19.367068680534807,0.0,0.0,0.0,0.0,6.606881964512918,7.109797541277533,34.18267620023163,0.0,22.822722577139245,10.16565334570059,0.0,11.695819593745256,0.0,17.322852330958945,6.606881964512918,0.0,5.760247418874442,27.41078932651,0.0,11.126902983393991,0.0,79.9,5.946307760461352,9.901064578912528,0.0,23.359371266984898,11.3129633249809,0.0,19.242531678200752,6.06636706846161,0.0,0.0,14.260541285694101,9.800513510959938,0.0,11.616388416477703,18.412053965104562,0.16225907029478526,0.08226473922902522,4.333630007558579,0.0,-0.3522815098261527,1.445171800201562,0.18181818181818182,16,2,5,1,1,2,0,0,0,5,2,5,2,0,0,0,2,0.9510999999999996,55.73960000000003,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC(=O)C2=C(OC(=CC2=C1)CO)O
-193,13.634842673843846,13.634842673843846,0.2610312342529606,-1.1101152158394223,0.7904053054381083,320.448,291.21599999999995,320.215158388,128,0,0.15517657711781152,-0.386578864829454,0.386578864829454,0.15517657711781152,1.3043478260869565,2.0869565217391304,2.8260869565217392,19.141414419526523,9.48229905731359,2.629118502314473,-2.5684395268983486,2.6540643767150573,-2.547389792708861,5.9093097792466684,-0.13477564772224096,2.7915104342500596,1.6829855978720993,555.8449278148547,16.405412915006313,14.354382223603187,14.354382223603187,10.893795616318005,9.411136440618368,9.411136440618368,9.019871934118248,9.019871934118248,8.183422307321596,8.183422307321596,6.919939826443291,6.919939826443291,-0.7000000000000002,212710.3035794203,15.806038213376244,5.146021258259123,2.044175261317758,138.08151481022992,5.106527394840706,6.674590972274908,5.783244946364939,0.0,0.0,0.0,4.794537184071822,4.39041504767482,0.0,0.0,19.420578929450514,74.19048007519692,11.83581209232279,5.601050810983688,14.291479626587348,5.783244946364939,0.0,0.0,35.00452070020374,64.394276570847,6.674590972274908,11.64912463690315,0.0,0.0,0.0,4.39041504767482,0.0,0.0,23.16541412446424,4.794537184071822,35.00452070020374,58.79322575986332,11.64912463690315,0.0,0.0,0.0,37.3,12.275641783258596,14.291479626587348,0.0,5.41499046939678,48.214418423023915,32.10410811463005,5.573104530069267,0.0,6.076020106833881,13.847474399381248,0.0,13.634842673843846,0.0,11.791139406979504,10.867105828825256,0.015291753275384234,3.0756625043076604,0.0,8.26460991958512,3.85134791318323,0.0,0.85,23,1,2,4,0,4,0,0,0,2,1,3,1,3,0,3,4,4.074800000000004,87.56480000000005,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)(CF)O
-194,12.695836647369386,12.695836647369386,0.15383028444213775,-0.34054718337952505,0.6281091612968983,346.515,312.24300000000005,346.262028328,140,0,0.22267931964634277,-0.39311601766428467,0.39311601766428467,0.22267931964634277,1.28,2.12,2.88,16.26594402530769,9.95229378685706,2.275136072509843,-2.358611881181598,2.3075960944424523,-2.3833868397996874,5.7644515366722935,-0.13528352829693355,2.663716871069142,1.7610616393595404,491.9292334207467,17.90756662611944,15.699272066340068,15.699272066340068,12.21954535281284,10.094851381609912,10.094851381609912,7.280458482510057,7.280458482510057,5.224661818433775,5.224661818433775,3.7112598634476273,3.7112598634476273,-1.42,487545.42634552723,19.898847277053523,11.24480312390791,6.771753282194364,152.19988329970312,10.006437125691184,0.0,0.0,5.907179729351506,0.0,0.0,9.77851570501903,0.0,0.0,0.0,45.09421238278228,43.733926674788655,25.359265172064738,12.145807216896262,9.901064578912528,5.907179729351506,0.0,9.883888251797686,0.0,89.69858226877301,6.544756405912575,30.089872771846366,0.0,0.0,0.0,0.0,0.0,0.0,33.546318169650775,4.794537184071822,0.0,89.1580673727217,24.52642128014937,0.0,0.0,0.0,53.43000000000001,0.0,9.901064578912528,0.0,18.05298694624777,12.841643245852019,44.212316012239626,25.683286491704038,6.196843571613076,17.163120370925164,17.97408278909944,0.0,0.0,0.0,18.909067735641667,10.15515228623589,1.131502424413923,0.179246339095275,4.157111045127404,14.434852197003796,3.0330679724820477,0.0,0.7142857142857143,25,1,4,0,1,1,0,1,1,3,1,4,10,0,1,1,2,4.636800000000005,101.15880000000007,0,1,1,0,0,1,0,0,0,0,1,1,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,CCCCCCCC(CCC(=O)N1CCCCC1C2=CN=CC=C2)O
-195,12.608852734033109,12.608852734033109,0.09770203451751036,-1.9048853573372113,0.2935433406325586,464.3790000000002,444.2190000000003,464.09547607999986,176,0,0.335335395328994,-0.5069069600242198,0.5069069600242198,0.335335395328994,0.9393939393939394,1.6666666666666667,2.3333333333333335,16.708725373246672,9.94933458039378,2.4789587121781644,-2.3811163990112907,2.429961290917779,-2.6070539073531482,6.023338891152932,-0.27071031552155284,2.7478755861493394,1.6112618613573577,1098.8929546256425,24.024215068523315,16.729696363091456,16.729696363091456,15.561458403461778,9.743549176423123,9.743549176423123,7.6504206723302,7.6504206723302,5.410202421912743,5.410202421912743,3.692925862956589,3.692925862956589,-3.58,17976624.067593668,22.60813795339622,8.405301413387365,4.116427600596655,184.98463020205222,49.956280625285075,47.22785254254192,23.38623500068105,6.290026729335213,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,0.0,6.06636706846161,17.696185628620217,12.13273413692322,6.4208216229260096,59.54535499342872,11.75255023431679,0.0,0.0,0.0,43.23068029100273,0.0,41.45873832570204,0.0,28.747559166419524,9.473725907600098,0.0,28.747559166419524,0.0,78.20413427853015,9.53140013787187,0.0,28.446228178140124,30.33183534230805,0.0,0.0,0.0,203.43999999999997,60.061432568961315,40.22823873718787,0.0,29.232808614474717,5.563451491696996,6.06636706846161,24.26546827384644,0.0,0.0,0.0,19.31711625624085,16.215573330098007,0.0,23.85719414893378,68.46693434923793,0.24364624089101117,-3.634892960809646,6.121790045269622,-10.270245153620703,0.0,0.0,0.3333333333333333,33,7,12,0,2,2,2,0,2,11,7,12,4,0,1,1,4,-0.21910000000000002,105.1401,1,3,3,0,0,0,0,3,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,3,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O
-196,11.00653376165281,11.00653376165281,0.000455824305030994,-0.6199256739732935,0.44763571446813405,274.236,264.15599999999995,274.0702048,102,0,0.27890170371126805,-0.30064828326127013,0.30064828326127013,0.27890170371126805,1.05,1.7,2.25,16.784272884349946,9.928537015387134,2.2448944176310506,-2.159873224857446,2.25495284649149,-2.175110368158979,6.122646308026607,-0.41979274657442583,2.3841987687327197,2.4964850492941086,664.9448073238915,14.861442840636293,10.069452578065315,10.069452578065315,9.396754605515326,5.438429710595241,5.438429710595241,4.008367477952244,4.008367477952244,2.7186920644983887,2.7186920644983887,1.8019647192565178,1.8019647192565178,-2.8400000000000003,26130.81850531061,13.588399542005474,5.034776863662885,2.458827010215612,112.57399271279323,10.818567211583044,0.0,0.0,0.0,5.697039313055833,0.0,20.528824318320154,0.0,0.0,5.22652571908022,0.0,30.380100534169404,11.64912463690315,27.61682489748417,15.337817098372252,11.423370005541404,10.818567211583044,5.22652571908022,0.0,0.0,0.0,69.11072659601906,0.0,0.0,0.0,0.0,0.0,0.0,31.987712822993878,0.0,20.932885480348617,0.0,58.996408327253484,0.0,0.0,0.0,134.54,4.923311048817671,10.114318268765572,0.0,39.190183410871825,0.0,12.152040213667762,24.304080427335524,0.0,0.0,0.0,21.233073261137626,0.0,0.0,10.386608087679516,43.817108633576886,0.061407680356094785,0.0,0.0,7.734875598387502,0.0,0.0,0.0,20,4,8,2,0,2,0,0,0,7,4,8,2,0,0,0,2,1.5870399999999998,69.33179999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,2,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C2C=CC(=N)C=C2[N+](=O)[O-])C(=N)C=C1N(O)O
-197,13.252374789453839,13.252374789453839,0.09480197251842282,-0.6933756141345429,0.4055972710466873,458.72700000000026,408.3270000000002,458.3759954599999,188,0,0.3138568354504501,-0.48056779688673873,0.48056779688673873,0.3138568354504501,1.0303030303030303,1.7272727272727273,2.3636363636363638,16.368528428794097,9.402922256323066,2.694703179667623,-2.6340299809992547,2.731646970146855,-2.597306593449347,5.812066009612965,-0.1648500814245925,3.048367197037304,1.6912389201204638,796.3634243237257,24.396976746569035,22.415195177656635,22.415195177656635,15.319892428994976,13.940438120821836,13.940438120821836,13.995825973795347,13.995825973795347,11.8161026350751,11.8161026350751,9.811378440767928,9.811378440767928,-0.8300000000000001,15022131.016194452,25.268527166759544,8.384734107486523,3.4904029621790382,202.3596343034658,10.213054789681411,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,79.37774990351554,90.78025299947939,0.0,11.518956857145081,15.007591973753234,5.969305287951849,0.0,0.0,51.24949210839408,118.77834301484278,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,22.286326465381563,4.794537184071822,51.24949210839408,112.67437662709447,11.64912463690315,0.0,0.0,0.0,57.53,11.384295757348628,15.007591973753234,0.0,22.348937795938642,23.671624184645573,50.86365740664347,24.835569398847298,0.0,0.0,54.54218050466824,0.0,0.0,0.0,13.252374789453839,21.69815376297769,0.42201033386514597,2.034141445417564,0.0,12.672576997362821,16.254076004256277,0.0,0.9,33,2,3,4,0,4,0,0,0,2,2,3,6,3,0,3,4,7.479600000000009,134.79560000000006,1,1,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CCCC(C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C(=O)O
-198,2.290277777777778,2.290277777777778,1.0165740740740739,1.0165740740740739,0.49052395432232027,288.434,264.24199999999996,288.187800768,112,0,-0.0013722963190751798,-0.06861103553886252,0.06861103553886252,0.0013722963190751798,0.5454545454545454,0.8181818181818182,1.0454545454545454,14.280047815619644,9.778376460029522,2.2375143982610317,-2.2629674750009303,2.422116056274884,-2.079699195914067,5.64451721846587,1.0009934465914814,2.8028742708920444,2.312834373165693,627.8600237553159,15.689869965382487,14.033015715890103,14.033015715890103,10.575387400469408,8.068914100752346,8.068914100752346,6.640974047483342,6.640974047483342,4.458118987239649,4.458118987239649,3.7167049752695753,3.7167049752695753,-2.079999999999999,112597.0652102752,14.84056715861261,5.963090181594338,2.6595861327600114,133.86871771209658,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.75436991480958,73.97521922503012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.53659204461451,0.0,93.19299709522518,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.53659204461451,93.19299709522518,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,44.58483624055413,0.0,0.0,76.30310965343354,0.0,0.0,0.0,0.0,0.0,11.479363189720331,0.0,0.0,19.923703703703705,8.930266439909296,0.0,0.2727272727272727,22,0,0,3,0,3,0,0,0,0,0,0,0,1,0,1,3,6.298200000000005,96.59400000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=C1C2=CC=CC=C(C2)C(=C(C)C)C3=CC=CC=C1C3)C
-199,2.592426264487276,2.592426264487276,1.4804754818594101,-1.4804754818594106,0.6118190036675412,384.82000000000016,352.5640000000002,384.158107144,128,0,0.07910780399427793,-0.06708560789920803,0.07910780399427793,0.06708560789920803,0.3333333333333333,0.4583333333333333,0.5833333333333334,29.263378070220604,10.357194909460203,2.4671672406877865,-2.4287253813725904,2.2316313894118207,-2.716451082417485,7.506378446880886,1.6593611115423896,2.536095291247101,2.35629565231098,619.7307874205811,17.966255326250888,16.61880215351701,20.61880215351701,10.920686862090157,9.142734410091837,23.142734410091833,9.654700538379252,39.96410161513776,7.781551704867632,43.35248934523497,4.05049807465604,21.597503458448557,-0.6924675324675325,160889.8852767161,18.10922063421771,5.399965339053755,2.3378669839899007,151.503142612066,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,121.65392995989141,0.0,0.0,30.36557636144724,0.0,51.11247894419707,0.0,0.0,0.0,52.37609082944869,0.0,48.53093654769288,0.0,0.0,20.746902582749833,0.0,0.0,0.0,30.36557636144724,0.0,0.0,0.0,48.53093654769288,52.37609082944869,0.0,0.0,0.0,30.36557636144724,0.0,0.0,0.0,0.0,0.0,0.0,20.746902582749833,0.0,100.90702737714157,0.0,0.0,0.0,0.0,6.599405391786345,0.0,0.0,20.02753086419753,0.0,20.73941011589821,-5.921901927437642,0.4,24,0,0,0,4,4,2,0,2,0,0,4,0,0,0,0,6,3.2188000000000008,121.34800000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[Si]1(C2=CC=C(C=C2)[Si]([Si](C3=CC=C([Si]1(C)C)C=C3)(C)C)(C)C)C
-200,8.407455120937264,8.407455120937264,0.4738888888888888,0.4738888888888888,0.6232046255619101,143.189,134.11699999999996,143.073499288,54,0,0.06692182261200351,-0.19797458761702438,0.19797458761702438,0.06692182261200351,1.5454545454545454,2.3636363636363638,3.0,14.223950840317821,10.097091944177777,1.899584939492439,-1.946953485839755,2.055621207236745,-1.8048544264069084,5.476638903413659,1.260077572165372,2.0564143384457423,2.927958403629456,293.9862413114215,8.104448006685086,6.248178503821183,6.248178503821183,5.363703305156275,3.4490042090411217,3.4490042090411217,2.2840506710281328,2.2840506710281328,1.469921774270069,1.469921774270069,0.9213324319379919,0.9213324319379919,-1.55,374.2674095971251,7.555820105820105,3.5773240403501068,1.943262945509321,66.59414822636786,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.261891554738487,0.0,36.92042406427882,11.126902983393991,0.0,12.490042935718282,0.0,6.076020106833881,5.261891554738487,0.0,0.0,6.4208216229260096,0.0,41.97130694083893,0.0,6.069221312792274,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,11.33111286753076,11.126902983393991,30.844403957444936,0.0,6.076020106833881,0.0,23.79,0.0,0.0,0.0,0.0,6.4208216229260096,11.126902983393991,0.0,6.076020106833881,24.26546827384644,12.648156996390771,5.261891554738487,0.0,0.0,0.0,8.407455120937264,2.1135648148148154,0.0,9.910524376417232,2.252534013605442,3.649255007558579,0.0,0.1,11,0,1,0,0,0,1,0,1,1,0,1,2,0,0,0,1,2.3956800000000005,45.85000000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CC1=CC=CC(=C1)CC#N
-201,11.149031557067271,11.149031557067271,0.035210380448475354,-0.035210380448475354,0.5469999428270785,197.66499999999994,185.56899999999996,197.060741684,70,0,0.17707599042561667,-0.3776608835058048,0.3776608835058048,0.17707599042561667,1.3076923076923077,1.8461538461538463,2.230769230769231,35.49566307222149,10.128224234607089,2.0281957478762713,-2.1143710285325676,2.1218879464376528,-2.0855335331950946,6.299887630718021,0.10163195514094522,2.1658695354533575,2.8709298381468975,292.2979848465724,9.844934982691242,7.749934216918099,8.505863162936555,6.147065707741406,4.014339971533443,4.548862455358292,2.998108171508112,3.265369413420536,1.8270475492541862,2.0697871153283947,1.022616717347066,1.176920067309158,-1.02,857.6843360395295,10.06347245409015,4.28262327283322,2.45789087509341,83.1157935742122,4.899909730850478,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,11.600939890232516,0.0,24.26546827384644,25.346181731734937,5.880003444970339,4.794537184071822,23.071571111281017,0.0,0.0,0.0,0.0,24.875257141175197,29.828919765543436,0.0,0.0,4.899909730850478,5.687386274683562,0.0,11.600939890232516,25.758592356689658,0.0,0.0,10.357988675768818,24.26546827384644,0.0,0.0,0.0,20.310000000000002,0.0,4.794537184071822,0.0,11.663248391335278,5.563451491696996,5.687386274683562,0.0,12.13273413692322,31.127987833128078,0.0,11.600939890232516,0.0,5.428887821589541,13.130134637188208,0.0,1.7423356009070299,0.007756834215167929,7.388549382716049,0.0,0.0,3.9134468344951148,0.3,13,0,2,0,0,0,1,0,1,2,0,3,3,0,0,0,1,2.1741,55.819500000000026,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)C1=CC=C(C=C1)C(=O)CCl
-202,5.515000000000001,5.515000000000001,0.6058333333333333,-0.7222222222222219,0.651820942747737,184.23899999999998,168.111,184.121177752,74,0,0.2528415769786191,-0.33298361779329944,0.33298361779329944,0.2528415769786191,1.3076923076923077,1.9230769230769231,2.3076923076923075,16.71533481667798,10.489517303852006,2.257952217772332,-2.2937086888693776,2.180946861496995,-2.3526337649120426,4.785786671970332,-0.2782290909789242,2.567056239176736,2.7755031362490215,227.7725575168379,9.734204518682008,8.357188141869615,8.357188141869615,6.226492059082182,4.489547812098541,4.489547812098541,2.7337417487517004,2.7337417487517004,1.7977214640197472,1.7977214640197472,1.2257494714224235,1.2257494714224235,-0.87,1116.6694640418802,10.212440230832646,4.3898059243537775,2.28954492519932,78.48692615344652,9.473725907600098,0.0,0.0,0.0,5.911045935557164,0.0,4.567099647791355,4.9839785209472085,0.0,0.0,0.0,13.847474399381248,32.53118827194261,6.3273200747645415,9.473725907600098,0.0,0.0,9.551078168738563,0.0,26.682257534629034,13.213763929025836,18.721007217990696,0.0,0.0,0.0,0.0,0.0,0.0,22.7648420977644,15.384771843157262,0.0,20.771211599071872,18.721007217990696,0.0,0.0,0.0,36.28,5.911045935557164,0.0,0.0,0.0,13.213763929025836,0.0,0.0,17.091263294168975,26.96805517068495,4.9839785209472085,9.473725907600098,12.835555555555556,0.0,3.9557468820861676,0.0,0.0,-0.7222222222222219,0.0,5.215208333333333,6.965711451247166,0.0,0.6666666666666666,13,0,4,0,0,0,0,1,1,4,0,4,5,0,0,0,1,1.5863,49.12700000000004,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(C)(N1C=CN=C1)OCC
-203,13.091559429327287,13.091559429327287,0.28644652305366614,-1.4275973167044602,0.46763695259012955,358.3930000000001,340.2490000000001,358.120509056,134,0,0.18106088963539652,-0.4967677896734206,0.4967677896734206,0.18106088963539652,0.5925925925925926,0.9629629629629629,1.3333333333333333,16.46530736086053,9.839536962680608,2.3516339251434633,-2.1450375439757625,2.2148591515939433,-2.3203052488028475,6.307894809067629,0.07331384320267625,2.7457749813463925,2.017277716784829,893.1881131584873,19.22540387131522,14.793247199699843,14.793247199699843,13.113392202930193,8.483504685267864,8.483504685267864,5.9863173600167485,5.9863173600167485,4.277716156452603,4.277716156452603,2.8173223187567418,2.8173223187567418,-3.529999999999999,1649046.555197091,18.266752501730718,8.232747284462093,4.0076770565736135,156.96841363324623,4.736862953800049,11.6674178794453,17.34973483909482,0.0,0.0,0.0,14.383611552215466,0.0,0.0,0.0,60.6636706846161,24.26546827384644,16.690354475090988,7.109797541277533,19.120474506015512,17.34973483909482,0.0,0.0,5.917906046161393,0.0,7.109797541277533,101.61949343355356,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,24.459532380372348,0.0,5.917906046161393,31.07396602730645,84.92913895846256,0.0,0.0,0.0,60.440000000000005,23.26764088525621,14.383611552215466,0.0,5.563451491696996,16.876414816677897,0.0,7.109797541277533,84.92913895846256,0.0,0.0,4.736862953800049,5.097774555057203,0.0,39.15388904635928,0.0,0.9413405979675831,-2.383362847970531,23.1650708451935,0.0,0.0,1.5252878033929622,0.08695652173913043,27,0,4,0,0,0,3,0,3,4,0,4,7,0,0,0,3,4.259900000000004,102.35950000000001,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC=C(C=C1)C(=O)C(C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
-204,12.228794143333285,12.228794143333285,0.5268952809913803,-1.2268830417902106,0.17349691962236286,444.48900000000015,412.2330000000002,444.23324736399996,176,0,0.32540338289343396,-0.47972534771625797,0.47972534771625797,0.32540338289343396,0.5161290322580645,0.7419354838709677,0.967741935483871,16.368308678501286,10.176693045572733,2.2599197340178163,-2.2184035743290393,1.9320646346849282,-2.566992969556312,5.952538442957191,-0.1413039627416982,2.662773277373183,4.633775522208673,711.5120559619985,24.46373713620825,18.43815522261052,18.43815522261052,14.165386673293394,9.6712130981556,9.6712130981556,7.278293672061527,7.278293672061527,4.150947707042081,4.150947707042081,2.0223139352703936,2.0223139352703936,-3.22,1668826.582261708,27.78,12.469599113981058,9.888233969233108,179.7958349400834,37.424137892034544,30.209204145739804,0.0,29.535898646757527,0.0,5.969305287951849,28.76722310443093,0.0,0.0,0.0,0.0,41.54242319814374,0.0,6.041840829147961,33.87375049927164,35.50520393470938,0.0,26.583943020031654,5.733667477162185,77.7934681730315,0.0,0.0,0.0,0.0,32.31761049719384,0.0,0.0,0.0,76.86277630443786,28.76722310443093,0.0,41.54242319814374,0.0,0.0,0.0,0.0,208.82,71.75624890959715,28.76722310443093,0.0,0.0,0.0,0.0,41.54242319814374,0.0,0.0,26.583943020031654,10.84019487200289,0.0,0.0,70.67586979536877,20.53178802899282,5.4099995866017165,-4.429489999213448,-5.9659400713132555,0.0,8.277772659563402,0.0,0.6666666666666666,31,8,13,0,0,0,0,0,0,7,7,13,11,0,0,0,0,-3.058299999999994,109.30870000000006,1,0,0,0,0,0,0,0,1,1,6,5,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O)N
-205,3.479375,3.479375,0.003472222222222321,0.003472222222222321,0.49136487118015026,120.195,108.09899999999998,120.093900384,48,0,0.015464842664677585,-0.1321497851294592,0.1321497851294592,0.015464842664677585,1.1111111111111112,1.4444444444444444,1.6666666666666667,14.088274576689477,9.938119851406642,2.0586954131509536,-2.0924983893661735,2.160881157490111,-1.9929029040239674,5.0395129907273475,0.6280531828372555,1.6423714487439025,4.35988095370725,152.21499122004107,7.328427124746191,6.068914100752346,6.068914100752346,4.121320343559643,2.8618073195657994,2.8618073195657994,2.518290630104594,2.518290630104594,0.948141081088224,0.948141081088224,0.5677660873282876,0.5677660873282876,-0.96,64.0524865010122,8.039999999999997,3.1427488448586414,3.608181818181817,56.90037581426539,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.462437181483509,27.005345766578245,12.152040213667762,5.41499046939678,0.0,0.0,0.0,0.0,0.0,5.41499046939678,13.847474399381248,0.0,36.772348762348265,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41499046939678,13.847474399381248,36.772348762348265,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41499046939678,0.0,0.0,0.0,0.0,25.99951461304901,24.620308548680505,0.0,0.0,0.0,0.0,0.0,5.440972222222222,0.0,0.0,3.7602777777777776,11.04875,0.0,0.3333333333333333,9,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2.6948000000000008,41.20100000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C=C=C)C=C=C
-206,11.993125000000001,11.993125000000001,0.012152777777777901,-0.7013888888888886,0.43241532318602566,190.24199999999993,176.12999999999997,190.099379688,74,0,0.1505744086590803,-0.2981923754347129,0.2981923754347129,0.1505744086590803,0.9285714285714286,1.4285714285714286,1.9285714285714286,16.152858284217803,9.683478410394196,2.7031075207200486,-2.306388667588749,2.6889342724932024,-2.387416003164118,6.140994601506649,-0.13560375436038394,2.708549518781889,2.2776599263032598,311.4593689780375,9.974691494688164,8.26624404923356,8.26624404923356,6.633481254524726,5.38312202461678,5.38312202461678,4.980236146903203,4.980236146903203,4.728902530770972,4.728902530770972,4.112126541379745,4.112126541379745,-0.9200000000000002,2708.549518781889,8.39341949918736,2.18037543753999,0.5793988820853686,83.36956199350784,0.0,5.41499046939678,11.566489892729878,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,12.152040213667764,31.09827696110082,12.841643245852019,0.0,9.589074368143644,11.566489892729878,0.0,0.0,10.82998093879356,38.524929737556064,0.0,12.152040213667764,0.0,0.0,0.0,0.0,0.0,0.0,11.566489892729878,9.589074368143644,10.82998093879356,38.524929737556064,12.152040213667764,0.0,0.0,0.0,34.14,5.41499046939678,9.589074368143644,0.0,16.981480362126657,12.841643245852019,31.256391021773304,0.0,0.0,0.0,6.578935683598497,0.0,0.0,0.0,23.98625,0.0,0.2297453703703709,0.3379629629629639,0.0,4.961805555555555,3.984236111111111,0.0,0.6666666666666666,14,0,2,3,0,3,0,0,0,2,0,2,0,3,0,3,3,2.035,51.72200000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=C1CCC23C1(C(=O)CC2)C(=O)CC3
-207,12.003541666666667,12.003541666666667,0.02083333333333326,-0.02083333333333326,0.5185883208626498,176.25899999999996,160.13099999999997,176.120115132,70,0,0.14313313449166387,-0.2986974128282803,0.2986974128282803,0.14313313449166387,1.0769230769230769,1.8461538461538463,2.6153846153846154,16.140171430011364,9.688905370719594,2.655659231373901,-2.324467022662479,2.7041451991796124,-2.3254181746718916,5.919912672999946,-0.12499346332930819,2.668606763101251,2.2011092063717372,280.2463375711666,9.104448006685086,8.065102539956245,8.065102539956245,6.212760950869699,5.428997879384848,5.428997879384848,5.065943288176379,5.065943288176379,4.927943358330187,4.927943358330187,4.326139332352408,4.326139332352408,-0.5900000000000001,1801.3095650933444,7.780636186895041,2.0751597949208866,0.6187100782924051,79.20803989346408,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,18.572861836593773,37.51909858402683,6.4208216229260096,5.41499046939678,4.794537184071822,5.783244946364939,0.0,0.0,10.82998093879356,44.94575136048208,0.0,12.152040213667764,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,10.82998093879356,44.94575136048208,12.152040213667764,0.0,0.0,0.0,17.07,0.0,4.794537184071822,0.0,5.41499046939678,11.198235415761719,25.683286491704038,24.835569398847294,0.0,0.0,6.578935683598497,0.0,0.0,0.0,12.003541666666667,0.0,1.6400462962962965,0.5208333333333337,0.0,8.014259259259259,4.154652777777778,0.0,0.75,13,0,1,3,0,3,0,0,0,1,0,1,0,3,0,3,3,2.8560000000000008,51.332000000000036,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=C1CCC23C1(CCC2)C(=O)CC3
-208,2.857060185185185,2.857060185185185,1.0594691672965482,-1.9700462962962961,0.2366296173493234,528.7060000000004,478.3060000000004,528.35107086,200,0,0.058419672912536164,-0.26825282185895466,0.26825282185895466,0.058419672912536164,0.3888888888888889,0.6111111111111112,0.8055555555555556,31.244061240204093,10.229543033201505,2.5717106914770596,-2.6318263910837416,2.8273499536897857,-2.5136302855924275,8.230136947114547,0.41849003016019654,2.9155733878534904,2.7173235948444026,928.61312044483,26.346724214874854,24.113638514388388,25.902492896388218,17.53190147848391,14.20247077367292,17.591325155672745,9.137376808051895,16.299530170748678,7.802914097765276,20.082502514301375,6.400497538343132,21.629126005780442,-1.12,90951708.35207038,29.436180330414413,13.098577271406045,4.427196615894918,222.00117882191253,0.0,0.0,0.0,0.0,0.0,0.0,18.681664759685198,0.0,0.0,0.0,116.0535682821411,11.126902983393991,62.42731886790595,14.374982373971484,0.0,24.44424999457685,0.0,18.681664759685198,0.0,55.38989759752498,52.358051247300594,71.7905736680101,0.0,0.0,0.0,0.0,0.0,14.374982373971484,81.10898362759116,0.0,0.0,66.51680058091897,60.6636706846161,0.0,0.0,0.0,12.96,14.374982373971484,0.0,0.0,0.0,0.0,52.358051247300594,11.126902983393991,10.069267620605364,0.0,134.7352330418263,0.0,11.42824074074074,0.0,0.0,3.4893575207860925,2.9100884983623088,0.0,22.968072247417485,0.0,27.422111363063745,-3.9400925925925914,0.5333333333333333,36,0,4,0,1,1,2,0,2,4,0,6,14,0,0,0,3,7.418800000000008,166.62599999999958,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCN(CC)P1(=C(P(=C1C2=CC=CC=C2)(N(CC)CC)N(CC)CC)C3=CC=CC=C3)N(CC)CC
-209,3.778425925925926,3.778425925925926,0.0,0.0,0.5063553920825687,274.2289999999999,248.02099999999996,274.1438741311,108,0,0.0,-0.7056171115703587,0.7056171115703587,0.0,0.47058823529411764,0.5882352941176471,0.5882352941176471,,,,,,,,,2.1509184656586524,-2.1777777425185194e-07,113.604168353179,13.464101615137755,12.181980515339465,13.286165098457516,7.10683602522959,5.414213562373096,5.414213562373096,4.371320343559643,4.371320343559643,2.560660171779821,2.560660171779821,0.7285533905932737,0.7285533905932737,0.5194805194805194,1238.9290362193838,22.678370179971882,11.600939066323463,12.761618884260395,121.81483416952861,63.202385075730845,0.0,0.0,0.0,0.0,0.0,0.0,41.54242319814374,0.0,0.0,0.0,0.0,17.068678152405656,0.0,17.068678152405656,0.0,0.0,0.0,0.0,41.54242319814374,0.0,63.202385075730845,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,63.202385075730845,41.54242319814374,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,23.671624184645573,11.835812092322787,0.0,41.54242319814374,27.694948798762496,0.0,0.0,0.0,0.0,0.0,0.0,6.861111111111111,0.0,0.0,27.138888888888893,0.0,0.375,17,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,0,4.8730000000000055,74.93000000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[C-]([CH2-])[C-](C)[C-](C)[CH2-].C[C-]([CH2-])[C-](C)[C-](C)[CH2-].[Fe]
-210,4.6412962962962965,4.6412962962962965,1.0572222222222223,1.0572222222222223,0.6446332970001633,203.289,186.153,203.14224754399999,80,0,0.13806026177792582,-0.36215418511836306,0.36215418511836306,0.13806026177792582,1.0,1.6666666666666667,2.2,15.240175952091315,10.124806993209372,2.2726394163510992,-2.129557955248192,2.3388075179843235,-2.2157852577343946,6.070582537239783,0.5032544769166446,2.590259188050675,2.4881100811070698,420.14818580199335,11.162772227887025,9.996341324879126,9.996341324879126,7.002907755397973,5.0879821113790005,5.0879821113790005,4.407913716015512,4.407913716015512,2.5750105183591208,2.5750105183591208,1.925081512397504,1.925081512397504,-1.5099999999999998,2859.6461436079453,10.023053661148,3.260044924862608,1.4784225088827385,91.08813270884785,9.799819461700956,11.656593881799669,0.0,0.0,0.0,0.0,0.0,4.992404732635669,0.0,0.0,0.0,24.648881943427654,39.33689699084729,0.0,0.0,5.835619785757269,0.0,9.799819461700956,4.992404732635669,6.923737199690624,28.19068793070876,34.69232789991796,0.0,0.0,0.0,0.0,0.0,0.0,43.826127178166985,0.0,0.0,6.923737199690624,39.68473263255363,0.0,0.0,0.0,18.84,0.0,0.0,0.0,0.0,0.0,11.656593881799669,16.719313590207804,0.0,28.19068793070876,33.86800160769501,0.0,0.0,0.0,8.769814814814815,0.0,3.8018518518518523,2.1144444444444446,0.0,4.398148148148148,2.1238888888888887,8.125185185185185,0.4166666666666667,15,0,3,1,1,2,0,0,0,3,0,3,1,0,0,0,2,1.6196,63.67500000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,1,0,0,0,0,0,0,3,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC2=C(N=C(C2=C1)N(C)C)N(C)C
-211,10.78876984126984,10.78876984126984,0.7070370370370372,0.7070370370370372,0.6417876858399102,217.27199999999996,202.15199999999996,217.1215121,84,0,0.14959674794320632,-0.3621540109434757,0.3621540109434757,0.14959674794320632,1.125,1.8125,2.3125,16.129062540917815,10.124799451728608,2.2816306704454457,-2.1290524215406066,2.335828456602173,-2.216133828334722,6.089310258905865,-0.1041710442725498,2.7228029037367207,2.5020219015402985,464.6555449292649,11.869879009073573,9.981939884532615,9.981939884532615,7.54091255785876,5.112359506369329,5.112359506369329,4.281747910356977,4.281747910356977,2.5890848139189284,2.5890848139189284,1.871114426213336,1.871114426213336,-1.84,5165.157108388559,10.670299983987857,3.627821656658941,1.46429939852974,95.24965480889162,9.799819461700956,17.942754404929225,0.0,0.0,0.0,0.0,4.794537184071822,4.992404732635669,0.0,0.0,0.0,12.152040213667762,44.91000152091655,0.0,4.794537184071822,12.121780308886825,0.0,9.799819461700956,4.992404732635669,0.0,28.19068793070876,34.69232789991796,0.0,0.0,0.0,0.0,0.0,0.0,50.11228770129654,4.794537184071822,0.0,0.0,39.68473263255363,0.0,0.0,0.0,35.91,0.0,4.794537184071822,0.0,0.0,5.573104530069267,29.088963465067764,0.0,0.0,50.14254760607747,4.992404732635669,0.0,0.0,0.0,19.27287037037037,0.0,2.782592592592593,1.8181481481481487,0.0,4.647037037037037,0.0,7.8126851851851855,0.3333333333333333,16,0,4,1,1,2,0,0,0,4,0,4,2,0,0,0,2,0.7986,64.06500000000001,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,3,0,0,0,1,0,0,0,1,0,0,3,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)C1=C2C=C(C=C2C(=N1)N(C)C)C=O
-212,4.948518518518518,4.948518518518518,0.1032997921390777,0.1032997921390777,0.7270397562656009,301.47800000000007,270.22999999999996,301.25179799200004,122,0,0.1383631528143927,-0.36214536856312707,0.36214536856312707,0.1383631528143927,0.7727272727272727,1.3181818181818181,1.6818181818181819,15.24233723481962,9.818322727801784,2.408413720519092,-2.2415090476443025,2.5029272072930744,-2.2452913321572727,6.088241873793203,0.48328847241538114,2.808062757444132,2.775339900452462,612.0461866142266,17.033015715890105,15.918991055689501,15.918991055689501,9.853077841136916,8.010631842189376,8.010631842189376,8.769559212861811,8.769559212861811,4.199606262848969,4.199606262848969,3.0648635691516803,3.0648635691516803,-1.5099999999999998,44111.857856689865,16.85360478896436,5.0042377497718595,2.616962128377005,135.6427275096241,9.799819461700956,11.656593881799669,0.0,0.0,0.0,0.0,0.0,4.992404732635669,0.0,0.0,47.61844330497762,21.976189998932096,39.33689699084729,0.0,0.0,5.835619785757269,0.0,9.799819461700956,15.822385671429227,41.54242319814374,28.19068793070876,34.18941232315335,0.0,0.0,0.0,0.0,0.0,0.0,43.826127178166985,0.0,10.82998093879356,41.54242319814374,39.18181705578902,0.0,0.0,0.0,18.84,0.0,0.0,0.0,10.82998093879356,0.0,11.656593881799669,22.29241812027707,0.0,0.0,85.60895069738731,4.992404732635669,0.0,0.0,9.22037037037037,0.0,5.656321806500379,2.1650462962962966,0.0,2.409074074074074,13.726111111111113,8.32307634164777,0.631578947368421,22,0,3,1,1,2,0,0,0,3,0,3,1,0,0,0,2,4.062100000000004,95.85400000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,1,0,0,0,0,0,0,3,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C)C1=CC(=C2C1=C(N=C2N(C)C)N(C)C)C(C)(C)C
-213,4.992962962962962,4.992962962962962,1.1394675925925926,-1.417369771982867,0.7330162429294982,333.6280000000001,302.38,333.205651052,122,0,0.13792942367562797,-0.3621585771125311,0.3621585771125311,0.13792942367562797,0.7727272727272727,1.3181818181818181,1.6818181818181819,28.33322090350459,10.116706344368081,2.4166736245148726,-2.2263730652975697,2.455821701150237,-2.288549252018529,6.873091051040723,0.5029678032020524,2.808062757444132,2.7753399004524617,621.2699410683989,17.0330157158901,15.9189910556895,17.9189910556895,9.853077841136916,8.010631842189374,15.010631842189374,8.769559212861811,18.846909482051437,4.19960626284897,8.22033220501266,3.064863569151681,6.337508472578318,-1.0762337662337662,44111.857856689865,17.28034500371583,5.233287583496724,2.7610889103643332,137.67481777158514,9.799819461700956,11.656593881799669,0.0,0.0,0.0,0.0,0.0,4.992404732635669,0.0,0.0,45.3580882289204,10.39275736811946,39.336896990847286,16.147744601066236,0.0,21.983364386823506,0.0,9.799819461700956,4.992404732635669,39.28206812208652,28.19068793070876,33.43596063113428,0.0,0.0,0.0,0.0,0.0,0.0,59.97387177923322,0.0,0.0,0.0,38.42836536376995,39.28206812208652,0.0,0.0,18.84,16.147744601066236,0.0,0.0,0.0,0.0,11.656593881799669,11.146209060138535,10.39275736811946,0.0,83.3485956213301,4.992404732635669,0.0,0.0,9.340123456790122,3.1467129629629635,2.843132716049383,2.278935185185185,0.0,2.532530864197531,14.652037037037037,5.595416666666667,0.5882352941176471,22,0,3,1,1,2,0,0,0,3,0,5,3,0,0,0,2,3.724700000000003,103.63600000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,1,0,0,0,0,0,0,3,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)C1=C2C(=CC(=C2C(=N1)N(C)C)[Si](C)(C)C)[Si](C)(C)C
-214,12.258745275888133,12.258745275888133,0.14905092592592584,-4.6379166666666665,0.48964870459647314,285.01899999999995,280.98699999999997,283.94082412800003,82,0,0.4162026983486936,-0.39223570004314284,0.4162026983486936,0.39223570004314284,1.4,1.9333333333333333,2.3333333333333335,79.91873105668607,10.147786498484916,2.33338632483878,-2.0792991834021675,2.3762766610960213,-2.0703175941863887,9.103700682385364,-0.38370566061287303,2.0641482072471002,3.4297632993873997,419.4317037635928,11.800964908321223,7.007618876033469,8.593615415148173,6.7310693732087685,3.538059788412608,4.331058057969961,2.6457389662924755,3.5000758654669966,1.6317248673912403,2.287812199176423,0.9180516771785443,1.3677968394745226,-1.31,1292.1567777366847,11.763046018991963,3.6861375779801757,2.378892694687514,90.15336546782615,5.733667477162185,5.687386274683562,0.0,0.0,5.687386274683562,6.176298517443475,10.114318268765572,0.0,13.171245143024459,0.0,0.0,21.99631096641096,10.539086584294024,10.486762540514666,18.09455619184213,27.304716447316473,0.0,0.0,0.0,6.176298517443475,5.733667477162185,32.2832234132182,0.0,0.0,5.733667477162185,24.546017692391587,0.0,15.929943897949348,4.923311048817671,6.176298517443475,10.114318268765572,5.563451491696996,16.605453652755635,0.0,0.0,0.0,69.16,22.350447332641703,23.28556341179003,0.0,10.160105790515976,12.13273413692322,0.0,0.0,0.0,0.0,15.929943897949348,5.733667477162185,36.627184901738474,2.7282175925925927,9.42757180650038,10.390534769463342,3.0314446334089187,0.0,1.0996296296296293,-4.6379166666666665,0.0,0.0,0.14285714285714285,15,2,4,0,0,0,1,0,1,3,1,8,1,0,0,0,1,2.9583000000000004,50.21079999999999,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,3,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)C(F)(F)F
-215,11.042526979927773,11.042526979927773,0.004114701436130019,-0.4405475245653818,0.36408822486630316,278.31100000000004,264.19899999999996,278.105527688,104,0,0.2761257346454841,-0.25829067725542293,0.2761257346454841,0.25829067725542293,1.2380952380952381,1.9523809523809523,2.619047619047619,16.628327406461892,9.969051973025017,2.124337147719469,-2.0589388543047016,2.259925840972279,-1.9256199850240479,5.917641042355919,-0.38460994908528606,2.474325253691961,2.5967969943648366,770.5998426914246,15.405412915006313,11.82972592544465,11.82972592544465,10.024075805453153,6.455096377261907,6.455096377261907,4.804117283926862,4.804117283926862,3.2369861752763,3.2369861752763,2.127620160849545,2.127620160849545,-2.93,50901.819118951025,14.478507942339226,6.015735917866213,3.1520165851847572,122.6691602693283,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,5.261891554738487,0.0,35.89528683400505,37.11676455807073,6.06636706846161,22.129088383376207,4.923311048817671,17.33651091158671,5.261891554738487,0.0,0.0,13.847474399381248,0.0,74.83269371478482,0.0,6.069221312792274,0.0,5.687386274683562,0.0,0.0,4.923311048817671,0.0,35.292905535677576,22.253805966787983,42.46456947923127,0.0,11.64912463690315,0.0,66.93,4.923311048817671,15.376209823504059,0.0,5.687386274683562,11.136556021766264,16.690354475090988,6.06636706846161,24.27512131221871,32.046575604766076,6.069221312792274,0.0,0.0,0.0,10.601979455362391,20.439995800789454,3.65551744771983,0.0,14.369801482321323,1.5693518518518519,3.8633539619551525,0.0,0.11764705882352941,21,0,4,0,0,0,2,0,2,3,0,4,3,0,0,0,2,4.275820000000003,82.49640000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC(=C(C=C1)C)C(=CC2=CC=CC=C2[N+](=O)[O-])C#N
-216,2.2957407407407406,2.2957407407407406,0.0,0.0,0.28284889515269374,427.63800000000003,389.334,428.20718631510005,152,0,0.0,-0.705049190155853,0.705049190155853,0.0,0.36,0.52,0.68,,,,,,,,,2.582212786098821,4.430769140449706e-07,225.2332548049452,18.92820323027551,18.508253928972525,20.24635060471444,10.92820323027551,9.309401076758505,9.309401076758505,7.925426480542943,7.925426480542943,7.214101615137754,7.214101615137754,3.6940698604072066,3.6940698604072066,0.6233766233766234,103288.51144395284,25.62337662337662,10.245066679208822,5.330552549302547,173.01041654798712,71.01487255393671,0.0,0.0,0.0,0.0,0.0,0.0,69.23737199690622,0.0,13.847474399381248,0.0,0.0,19.477968898871303,0.0,19.477968898871303,0.0,0.0,0.0,11.835812092322787,83.08484639628746,0.0,59.17906046161392,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.477968898871303,71.01487255393671,83.08484639628746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.477968898871303,11.835812092322787,0.0,59.17906046161392,0.0,0.0,83.08484639628746,0.0,0.0,0.0,0.0,0.0,0.0,16.35962962962963,0.0,0.0,26.9737037037037,0.0,0.5833333333333334,25,0,0,2,0,2,0,0,0,0,0,1,0,2,0,2,2,7.213600000000008,107.49800000000009,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1[C-]([C-]([C-]([C-]([C-]1C)C)C)C)C.CC1[C-]([C-]([C-]([C-]([C-]1C)C)C)C)C.[Ru]
-217,2.2957407407407406,2.2957407407407406,0.6469444444444443,0.6469444444444443,0.4784991111889203,163.28399999999996,144.13199999999998,163.15141850755,72,0,-0.11924523870241284,-0.705049190155853,0.705049190155853,0.11924523870241284,0.6666666666666666,1.0,1.3333333333333333,14.432048340742103,9.598200651189282,1.9133602030415602,-2.959586551643632,2.500753233670123,-2.334602810727922,5.48981520906391,0.5324955396955381,2.0815718239857546,2.7602520756252087,91.58797503894242,9.464101615137753,9.077350269189626,9.077350269189626,5.464101615137754,4.654700538379252,4.654700538379252,3.962713240271471,3.962713240271471,3.607050807568878,3.607050807568878,1.8470349302036038,1.8470349302036038,0.0,416.3143647971509,10.083333333333334,3.3950617283950617,1.40625,77.74778313266297,35.507436276968356,0.0,0.0,0.0,0.0,0.0,0.0,34.61868599845312,0.0,6.923737199690624,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,41.54242319814374,0.0,29.589530230806965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.507436276968356,41.54242319814374,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,0.0,29.589530230806965,0.0,0.0,41.54242319814374,0.0,0.0,0.0,0.0,0.0,0.0,8.179814814814815,0.0,0.0,13.486851851851851,0.0,0.5833333333333334,12,0,0,1,0,1,0,0,0,0,0,0,0,1,0,1,1,3.608050000000002,53.74900000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1[C-]([C-]([C-]([C-]([C-]1C)C)C)C)C
-218,2.1747685185185186,2.1747685185185186,1.1736111111111112,1.1736111111111112,0.4025693440636897,116.22899999999998,104.13299999999998,116.065971384,42,0,0.01126433650006077,-0.1581418281324214,0.1581418281324214,0.01126433650006077,1.5714285714285714,2.2857142857142856,2.7142857142857144,32.166489335082225,10.58882420551353,1.719489418191505,-1.8421378543462892,1.9613576257086935,-1.6835804657624434,7.988922507789405,1.5127807221599752,1.690933805959686,2.6891574118399517,48.14170945007629,5.535533905932738,4.9771623912162095,5.793658972143936,3.414213562373095,2.6033889433629955,3.7580894817422466,1.2285015402222605,2.547433433209082,0.653902580690143,1.490303221279397,0.2821175568066728,0.8463526704200182,0.08999999999999997,35.509609925153406,7.090000000000001,6.090000000000001,6.09,49.99746859299357,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,0.0,19.075777413358384,12.676590806437414,5.752853606746789,0.0,0.0,11.761884949391115,0.0,0.0,0.0,13.847474399381248,11.505707213493578,12.152040213667762,0.0,0.0,0.0,0.0,0.0,11.761884949391115,11.505707213493578,0.0,0.0,13.847474399381248,12.152040213667762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.505707213493578,0.0,11.761884949391115,25.99951461304901,0.0,0.0,1.9458796296296295,0.0,0.0,0.0,2.400138888888889,0.0,4.260740740740741,4.226574074074074,0.0,0.6666666666666666,7,0,0,0,0,0,0,0,0,1,0,1,3,0,0,0,0,2.3156,37.813,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,CCSCC=CC
-219,12.487824074074073,12.487824074074073,0.6342592592592593,-1.3263888888888886,0.6215398623942033,162.10999999999996,157.06999999999996,162.02924944,60,0,0.16675827156838,-0.39145391050570627,0.39145391050570627,0.16675827156838,1.0909090909090908,1.6363636363636365,2.090909090909091,19.160485764752476,10.179064863236693,2.110760800455348,-1.997388924842057,2.144154441510308,-1.9728439698415419,5.195023980474679,0.2658835998247544,1.988741654272736,3.28768877169715,272.63335062299745,8.430721420318147,5.442914334093438,5.442914334093438,5.163902460147014,2.8974114686469115,2.8974114686469115,1.9798581047750585,1.9798581047750585,1.2970260848478086,1.2970260848478086,0.7140042111539753,0.7140042111539753,-1.0300000000000002,292.3450231780922,8.070300902708123,2.9195523949725577,1.3494656833918148,61.08718519486828,5.106527394840706,5.817220841045895,11.63444168209179,0.0,0.0,0.0,0.0,13.171245143024459,0.0,0.0,0.0,12.13273413692322,0.0,12.170333456209914,18.277772537865165,0.0,0.0,0.0,0.0,6.606881964512918,0.0,35.1478481517579,0.0,0.0,0.0,13.171245143024459,0.0,0.0,5.106527394840706,6.606881964512918,17.451662523137685,5.563451491696996,12.13273413692322,0.0,0.0,0.0,20.23,29.6219959793476,13.171245143024459,0.0,0.0,6.06636706846161,6.06636706846161,0.0,0.0,0.0,0.0,5.106527394840706,37.24537037037037,0.0,0.0,8.377037037037038,-0.6342592592592593,-3.4218981481481476,1.4382870370370369,0.0,-0.8378703703703705,0.0,0.14285714285714285,11,1,1,0,0,0,1,0,1,1,1,4,1,0,0,0,1,1.5962,32.2388,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C(=C1F)CO)F)F
+0,6.141810962039136,6.141810962039136,0.0,0.0,0.6323748776931749,378.73799999999994,353.5379999999999,377.0757188200001,120,0,0.13741652223293996,-1.0,1.0,0.13741652223293996,1.2380952380952381,1.8571428571428572,2.3333333333333335,79.90400031406644,9.851053645160048,2.4519236836125895,-2.4637214607134426,2.3284840658878676,-2.996004507736087,6.315325383233693,-0.9137122106779683,2.427944523583853,2.2049983347012913e-06,447.6580461495167,14.639981912617825,13.071680886323929,15.413606371457089,9.52451577044056,7.310806073007272,7.6887705460164995,6.121969434336028,6.529169561076634,4.431019836391556,4.74326861416034,2.660599503433184,2.8508873515723843,-0.29000000000000004,24211.462789178182,18.758285852245294,7.816798117242624,4.587277127946882,143.08785706507544,30.938207617421007,12.356393797796823,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.733674027155736,25.980208536304467,0.0,50.33332891257885,30.938207617421007,11.600939890232516,0.0,0.0,5.41499046939678,13.847474399381248,46.502587093953665,29.288101587587768,0.0,5.749511833283905,21.718313805926332,0.0,5.749511833283905,11.600939890232516,50.98561795164829,4.736862953800049,5.41499046939678,13.847474399381248,24.26546827384644,5.022633313741326,0.0,0.0,18.46,0.0,0.0,0.0,22.396441321523064,11.629515278254244,43.08057583774209,0.0,0.0,24.26546827384644,20.89514638205844,21.074665797832616,12.476646982867221,6.141810962039136,0.0,0.6723392752162596,0.12494079113126744,0.7663348765432101,7.644166430461073,0.0,10.067048838568349,2.301156287617928,0.625,21,0,3,0,1,1,1,0,1,2,0,5,7,0,1,1,2,0.22580000000000067,82.33240000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CC[N+](C)(CC)CC1(COC1)COC2=CC=CC=C2Cl.[Br-]
+1,10.611423138699923,10.611423138699923,0.28828703703703695,-1.0512429138321993,0.6198405697422043,216.26199999999997,204.16599999999997,216.056863244,78,0,0.3265673714702729,-0.47969455083939316,0.47969455083939316,0.3265673714702729,1.6428571428571428,2.2857142857142856,2.7142857142857144,32.16649138071851,10.325718679647368,2.1698209042377132,-2.1122650087634347,2.0429642001717507,-2.410137622729633,7.988684546150405,-0.1403366692456544,2.091084792054263,3.8078887244448247,249.46117174565282,10.974691494688164,7.817842675140774,8.6343392560685,6.574586062669974,4.02196410540021,5.176664643779461,2.574376151034388,3.724206065295447,1.3183105381002709,2.3801454116558642,0.7390499000508199,1.6029538016552398,-1.22,880.3466974548447,12.78,7.209155230124641,6.312985077916639,86.47667567133136,10.423315998847038,6.041840829147961,0.0,5.907179729351506,0.0,5.969305287951849,4.794537184071822,4.794537184071822,17.0237765041296,0.0,0.0,0.0,24.850266036110213,6.069221312792274,14.69560176298435,23.63836996669447,5.261891554738487,5.316788604006331,0.0,19.386399651764595,11.505707213493578,0.0,0.0,6.069221312792274,5.316788604006331,0.0,0.0,11.761884949391115,34.5305604547856,9.589074368143644,11.33111286753076,13.344558822616634,0.0,0.0,0.0,0.0,90.19000000000001,12.011146117099809,9.589074368143644,0.0,11.660033336098294,12.1736752296728,0.0,18.685622149081738,0.0,6.069221312792274,5.316788604006331,10.368418949579192,0.0,1.3381944444444442,21.217066956412193,19.236317371084237,0.0,-0.5424574567481308,1.0911938618039805,0.38598922902494337,1.273695593978332,0.0,0.625,14,2,5,0,0,0,0,0,0,4,2,6,6,0,0,0,0,0.22257999999999972,52.79550000000002,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,CC(=O)NC(CSCCC#N)C(=O)O
+2,11.801763622664144,11.801763622664144,0.097842568779132,-0.46589212141340597,0.499385089032467,336.34400000000005,316.1840000000001,336.13213635999995,130,0,0.23603820323194927,-0.2739512312566446,0.2739512312566446,0.23603820323194927,0.5833333333333334,0.875,1.1666666666666667,16.2074718077972,10.097870175635961,2.3419153921577363,-2.1191122704578444,2.1660767037369784,-2.3502701156534176,6.151646493543026,-0.15155650427510117,3.0409994099258086,1.599431754744906,513.3750556996545,17.689869965382485,13.414984745648573,13.414984745648573,11.413591357920934,8.187706001451106,8.187706001451106,5.947465214963147,5.947465214963147,4.133152075094683,4.133152075094683,2.8390681072516433,2.8390681072516433,-2.3800000000000003,240877.5632602233,17.965851694978195,7.938947607199825,4.122669479784173,138.6905203773896,0.0,0.0,0.0,35.443078376109035,0.0,0.0,28.76722310443093,9.799819461700956,0.0,0.0,12.841643245852019,12.841643245852019,38.524929737556064,0.0,28.76722310443093,35.443078376109035,0.0,9.799819461700956,0.0,64.20821622926012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.242897837809984,28.76722310443093,0.0,64.20821622926012,0.0,0.0,0.0,0.0,108.9,35.443078376109035,28.76722310443093,0.0,38.524929737556064,25.683286491704038,9.799819461700956,0.0,0.0,0.0,0.0,0.0,0.0,0.0,70.67335293866583,0.0,0.0,-2.670509515957539,0.0,2.9971565772917197,0.0,0.0,0.625,24,0,8,0,2,2,0,0,0,6,0,8,7,0,2,2,2,0.6781999999999997,79.89000000000003,0,0,0,0,0,0,0,0,0,0,6,6,0,0,0,2,0,0,0,0,2,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,C1CC(=O)N(C1=O)C(=O)CCCCCCC(=O)N2C(=O)CCC2=O
+3,11.916614465230538,11.916614465230538,0.058158698664651176,-1.1024992913832197,0.6506752812658418,446.9270000000002,419.71100000000024,446.149616264,166,0,0.3119506054674966,-0.49676782422721716,0.49676782422721716,0.3119506054674966,1.2580645161290323,2.0,2.6451612903225805,35.49569224485106,9.820041890728588,2.479500008413154,-2.2501806717457535,2.4140398807365786,-2.388041041813009,6.319903747501666,-0.1409988141312082,3.3529981510998548,2.2903569999941386e-07,926.4119192271658,22.43251065250176,17.727862361464794,18.483791307483248,14.895527154678202,10.133840135766258,10.511804608775487,7.506709019392547,7.913909146133153,5.358782018161828,5.639533756513177,3.683606339090879,3.9714368755153155,-2.6999999999999993,10514814.433952684,22.973463385942555,10.07159726703967,5.322239887429988,186.88557150975578,24.0539792100409,17.95744460878051,11.49902366656781,6.792942306099827,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,49.733188640204745,48.234014503092446,0.0,18.050336901180252,28.84851639411272,23.646265285018245,0.0,0.0,5.917906046161393,31.787252879452343,20.509621811890277,59.12667439150347,0.0,17.248535499851716,14.210588861400147,0.0,17.248535499851716,11.600939890232516,37.18650530566653,15.95222176079788,5.917906046161393,30.892283428936633,42.97713809436816,5.022633313741326,6.076020106833881,0.0,74.22000000000001,11.518956857145081,9.901064578912528,0.0,19.369129558564595,29.363300226161154,23.297236439603903,0.0,25.318551785034636,31.18920547353706,6.578935683598497,30.548391705432714,20.61530387329021,6.1452000836342755,11.916614465230538,11.060173007474596,0.8312303949357526,1.041998194339465,11.296534706475182,3.4844832171551747,5.813901872279622,1.6556712962962963,0.375,31,1,6,0,2,2,2,0,2,6,1,7,6,0,1,1,4,4.653600000000004,118.67080000000006,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,1,4,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC1(COC(=O)C1CC2=CC3=C(C(=C2)Cl)OCO3)O.COC1=CC=C(C=C1)C=C
+4,11.916614465230538,11.916614465230538,0.058158698664651176,-1.1024992913832197,0.8643612559799272,312.749,295.613,312.076451324,114,0,0.3119506054674966,-0.46228730094257814,0.46228730094257814,0.3119506054674966,1.380952380952381,2.1904761904761907,2.9523809523809526,35.495691730370744,9.82004190073219,2.4793301770867826,-2.250180485463246,2.4135792011724027,-2.3880408792508794,6.31986842327,-0.14099671892606985,3.0007952137060587,1.853254268309773,573.4275589093371,15.035169427003234,11.725755943866254,12.48168488988471,10.031823849521928,7.003177069965869,7.381141542975096,5.529425135199832,5.936625261940438,4.007277798026547,4.288029536377896,2.9436131846650673,3.2314437210895037,-1.46,81123.4978073296,14.476134884117906,5.386836704973577,2.5567031990336178,127.30387760965009,19.31711625624085,12.207932775496605,11.49902366656781,6.792942306099827,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,24.94549871284915,30.537828874472233,0.0,10.940539359902719,24.111653440312672,17.570245178184365,0.0,0.0,5.917906046161393,31.787252879452343,13.399824270612745,22.71881894236154,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,11.600939890232516,30.076707764388992,15.95222176079788,5.917906046161393,25.328831937239638,12.13273413692322,5.022633313741326,0.0,0.0,64.99000000000001,11.518956857145081,9.901064578912528,0.0,19.369129558564595,29.363300226161154,11.984273114623004,0.0,12.13273413692322,6.923737199690624,0.0,25.811528751632665,15.63593312499089,6.1452000836342755,11.916614465230538,11.060173007474596,-0.2806214569160993,0.16181300915427954,3.5408865583270344,1.6794832171551748,2.1682957687270905,0.0,0.5333333333333333,21,1,5,0,2,2,1,0,1,5,1,6,4,0,1,1,3,2.315400000000001,75.58580000000003,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,3,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC1(COC(=O)C1CC2=CC3=C(C(=C2)Cl)OCO3)O
+5,12.85171274545664,12.85171274545664,0.02233342062946364,-1.0193748661971302,0.07817585896271036,704.9900000000002,636.4460000000003,704.4975671359999,286,0,0.22501310608860456,-0.39047201135689735,0.39047201135689735,0.22501310608860456,0.9,1.64,2.36,16.710757246034703,9.850390821234857,2.441149460335279,-2.4788412687869124,2.4266480485946946,-2.5000401915471913,5.894366421513926,-0.3241416885108472,3.070566956253933,1.357885784328842,1140.3878539709197,36.84635973594534,31.956072151046435,31.956072151046435,23.71205407105332,19.46909961561799,19.46909961561799,15.675418944692556,15.675418944692556,11.174643377774043,11.174643377774043,7.505056716390622,7.505056716390622,-2.11,39271561517.95924,42.30369425243052,20.80673704596503,13.78972248766141,301.0886878246011,35.057220859094215,0.0,11.570356098935536,11.814359458703011,0.0,0.0,14.383611552215466,0.0,0.0,0.0,39.84698901243026,107.9614489807933,32.351977680603184,48.96252599557721,38.80725520329702,17.59760440506795,0.0,10.633577208012662,23.671624184645573,174.34775097493298,13.08951281182515,23.801164850570913,0.0,0.0,10.633577208012662,0.0,0.0,0.0,83.31108148563493,28.59420041361561,23.671624184645573,131.9368414958725,23.801164850570913,0.0,0.0,0.0,143.42000000000002,23.912949974228596,24.596666341896878,0.0,60.896954031061135,24.80139012116137,76.2021423822554,0.0,25.999514613049012,20.771211599071872,30.557071714227792,14.210588861400147,19.474689094578324,0.0,37.55853173746243,26.20492366603999,1.0123184775224143,-0.6796339351023766,0.0,14.486172562072165,14.192998397427056,0.0,0.825,50,4,10,0,3,3,0,0,0,8,4,10,18,0,3,3,3,5.929000000000008,195.09999999999934,0,2,2,0,0,0,0,0,0,0,3,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CC=CC(=O)CC1CCC(C(O1)CC(=O)NCC(C(C)C(=O)NCCCC2C(CCC3(O2)CCCC(O3)CCC(C)C=C(C)C(C)O)C)O)C
+6,13.026809057166195,13.026809057166195,0.030893671173703563,-1.52694228449086,0.04632245272917961,689.8400000000003,630.3680000000003,689.3986409479999,278,0,0.30717910804438564,-0.4812110947789096,0.4812110947789096,0.30717910804438564,0.625,1.0833333333333333,1.5208333333333333,16.590738756236277,9.87370082710861,2.364860895066634,-2.3309854510962325,2.285493907075217,-2.4152999799060484,5.8347964813842665,-0.17684332349384682,2.976272220260169,5.797434020812607,1001.5214932387804,36.81082583001261,29.01191522290208,29.01191522290208,22.47424842358328,17.195313131219805,17.195313131219805,13.242603756152462,13.242603756152462,8.545707359498321,8.545707359498321,5.563197299428286,5.563197299428286,-3.2600000000000007,4815497964.227321,44.74,24.818135504584728,20.8645475175375,283.28962332018676,40.740030358965804,12.207932775496605,0.0,0.0,0.0,35.81583172771109,28.76722310443093,0.0,0.0,0.0,78.55860620540598,38.022014160791436,6.041840829147961,43.62306497177512,63.77358598623455,35.81583172771109,0.0,0.0,29.40529166180776,154.78183475797155,0.0,0.0,0.0,0.0,5.733667477162185,0.0,0.0,0.0,85.7022086943075,38.240949012031024,23.671624184645573,130.4280947655787,0.0,0.0,0.0,0.0,248.04999999999995,91.64682947498284,44.086805288953045,0.0,24.298474544396758,12.841643245852019,57.787394606334104,0.0,13.847474399381248,13.847474399381248,0.0,25.420448174443692,11.51614513141162,0.0,71.55897429359395,46.879830622737586,5.693517648954978,-11.098480296412953,-0.2553058973795974,3.8855684981562675,7.486416665604809,0.0,0.8235294117647058,48,7,14,0,0,0,0,0,0,10,6,14,29,0,0,0,0,4.622600000000003,174.81339999999975,4,1,1,0,0,0,0,0,4,4,6,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,CCCCC(C)C(C(CC(C)CCCCCCCCC(C(C)N)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
+7,12.525868449231545,12.525868449231545,0.012601332199545956,-0.21759823528176736,0.8016505820392625,325.4120000000001,302.228,325.179026976,126,0,0.2280311459498074,-0.3942542113137291,0.3942542113137291,0.2280311459498074,1.5,2.3333333333333335,3.125,16.252748011663467,9.795197093251272,2.3519838727419704,-2.3920834573329928,2.4019648361235206,-2.479058717609827,5.989223134527095,-0.12473761116881882,2.997718005407705,1.7459623617239022,823.1262741208847,16.844570503761737,14.042797978540431,14.042797978540431,11.579718698118983,8.507041770445719,8.507041770445719,7.022255817036692,7.022255817036692,5.2675124417436265,5.2675124417436265,4.010100258329156,4.010100258329156,-2.1099999999999994,474343.90858568816,15.419590786039532,5.756503799910857,2.3556579924784398,140.90077769741765,15.407294519794245,0.0,0.0,5.907179729351506,0.0,0.0,9.694446914922299,0.0,0.0,0.0,18.208754243757102,43.158605387218685,35.72820656790263,12.52478801067431,9.901064578912528,22.383209191501834,0.0,15.200676855804016,5.917906046161393,25.428240480912557,20.199310353102682,41.59886786722578,0.0,0.0,5.316788604006331,0.0,0.0,0.0,53.1805873873885,11.21535880699783,5.917906046161393,18.050640183084614,30.471964883831784,0.0,16.476029462150322,0.0,68.36,0.0,4.794537184071822,0.0,24.473808569173777,12.586597235060536,11.937522340542271,22.086231727928052,0.0,6.923737199690624,52.72031372231299,5.106527394840706,0.0,0.0,18.160958123416187,13.342381424575239,4.994623369639154,-0.20149211073318196,6.423313399229705,5.218301496333153,2.473419320845367,2.0884949766943812,0.42105263157894735,24,3,5,1,1,2,1,1,2,3,3,5,3,0,0,0,4,1.5346000000000006,94.57820000000004,0,1,1,0,0,1,1,0,0,0,1,1,0,0,0,1,2,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
+8,12.036465104560342,12.036465104560342,0.014513888888888715,-0.3866666666666678,0.8229096892671589,256.257,244.16099999999994,256.073558864,96,0,0.17015634657646952,-0.5079666065471226,0.5079666065471226,0.17015634657646952,1.0,1.6842105263157894,2.4210526315789473,16.492601484653523,9.960005399448612,2.272746060742348,-2.2514005249842963,2.364209640725126,-2.196674069012953,5.99717110593194,0.08494454992368335,2.384969958195586,1.9579460313868648,631.0938758768984,13.40541291500631,10.0368327066312,10.0368327066312,9.131030293135233,5.951042038769791,5.951042038769791,4.50578813756706,4.50578813756706,3.170493604106097,3.170493604106097,2.1870224781147654,2.1870224781147654,-2.4899999999999998,26931.080767944557,11.591985557765002,4.314847409507479,2.1237276918087535,109.44102734916427,14.94991774348146,23.352501887600017,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,12.13273413692322,29.828919765543436,6.06636706846161,11.984273114623004,19.74445492755328,5.783244946364939,0.0,0.0,0.0,12.524788010674312,0.0,53.59147246262526,0.0,17.248535499851716,4.736862953800049,0.0,17.248535499851716,0.0,15.996299736046351,0.0,0.0,28.446228178140124,42.46456947923127,0.0,0.0,0.0,66.76,0.0,15.007591973753234,0.0,29.80705662360706,11.3129633249809,5.563451491696996,12.13273413692322,30.33183534230805,0.0,0.0,4.736862953800049,5.746618480725624,0.0,12.036465104560342,18.703736758605082,1.3129362979759809,0.6208209981523483,11.046892125664673,-0.13413643235071948,0.0,0.0,0.13333333333333333,19,2,4,0,1,1,2,0,2,4,2,4,1,0,0,0,3,2.804300000000002,68.53010000000002,0,0,0,0,0,0,0,2,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O
+9,13.636042051530545,13.636042051530545,0.08379155482443035,-1.0774983381749534,0.09279727302293433,871.2199999999995,796.6279999999998,870.565921468,344,0,0.3205608906264886,-0.510316009277148,0.510316009277148,0.3205608906264886,0.875,1.53125,2.1875,16.53368386433354,9.841260057144709,2.4875062416671136,-2.2000107861409166,2.4890234954573094,-2.246352087529518,6.239320117188462,-0.14378358324673748,3.9943962447975934,1.1956478538229969,2295.432565645663,46.40431947821776,40.672195441552816,40.672195441552816,30.572227416359453,24.085282295927556,24.085282295927556,19.517801719804634,19.517801719804634,14.33729331735907,14.33729331735907,10.204880393137529,10.204880393137529,-5.05,74857794912812.8,48.407158733642206,21.293513543291432,10.557019955140058,383.095306014714,19.897041906447136,18.28395288233049,0.0,0.0,0.0,11.938610575903699,9.589074368143644,14.977214197907006,0.0,0.0,104.71623487912747,117.72845197656329,46.370025931568264,41.33597048875714,24.169327670584444,29.073665584215803,0.0,5.316788604006331,50.48465047487536,146.2872314720184,13.716679505790452,115.7882338952574,0.0,0.0,5.316788604006331,0.0,0.0,0.0,47.89687248484696,19.06280027574374,35.507436276968356,146.2872314720184,130.7654480931644,0.0,0.0,0.0,121.94,11.887211334113243,14.69560176298435,0.0,36.59198583936974,28.975754998891084,99.09323291537328,57.628653431828866,0.0,38.151554826716776,73.36164199196368,24.450940105507105,11.12319474436601,0.0,42.42630623695838,15.596367858164921,13.300708839887319,-0.018228088854148172,0.0,22.686852355238578,26.217540310014865,1.3339244108907324,0.5454545454545454,64,2,9,1,5,6,0,0,0,9,2,9,20,0,1,1,6,12.95179999999998,261.78749999999917,0,1,1,0,0,0,0,0,0,0,2,2,0,0,3,3,1,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,5,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C
+10,9.528611111111111,9.528611111111111,0.7639814814814818,-0.7720370370370373,0.5995267915381665,162.18799999999996,152.10799999999998,162.06807956,62,0,0.1090275315919353,-0.3859492518622866,0.3859492518622866,0.1090275315919353,1.0833333333333333,1.8333333333333333,2.6666666666666665,16.327031485426193,9.931724090408418,2.2045553677617242,-2.2060858801497423,2.2663127265291987,-2.185248215033919,5.575735972403864,0.04699278394711364,2.1212164873852353,2.5155546195941456,317.36954751006243,8.552041763877789,6.513229344516923,6.513229344516923,5.787693700234704,3.9210983178735748,3.9210983178735748,2.923463668482666,2.923463668482666,2.1111094285766074,2.1111094285766074,1.4234990679937478,1.4234990679937478,-1.12,770.0015849208404,7.5250588942171435,2.7342485568608064,1.0533030955058924,70.78420489576193,10.213054789681411,12.207932775496605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.417508487514205,11.126902983393991,0.0,0.0,10.213054789681411,6.076020106833881,0.0,0.0,0.0,12.207932775496605,0.0,41.468391364074314,0.0,0.0,0.0,0.0,0.0,0.0,16.317021177429716,0.0,0.0,17.230869371142294,30.34148838068032,0.0,6.076020106833881,0.0,40.46,12.207932775496605,10.213054789681411,0.0,0.0,0.0,11.126902983393991,0.0,6.076020106833881,30.34148838068032,0.0,0.0,0.0,0.0,0.0,18.816262282690854,1.7803703703703708,0.0,7.509108087679516,1.8942592592592586,0.0,0.0,0.2,12,2,2,1,0,1,1,0,1,2,2,2,0,0,0,0,2,1.1077,46.44260000000002,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(C(C=CC2=C1)O)O
+11,8.743055555555555,8.743055555555555,0.09259259259259234,-4.666666666666666,0.08830628324657931,172.166,164.10199999999998,172.026625736,62,0,0.3943465294963554,-0.36863231301677823,0.3943465294963554,0.36863231301677823,1.3,1.4,1.4,32.25161884265518,11.12159923400262,1.8428534859247514,-1.7638830970762285,1.5868101481041677,-2.2346038060499267,7.7945993334297095,0.3805922610994217,1.6133215876317775,0.0,181.30313092749623,8.784457050376172,4.79843646546034,5.6149330463880665,4.270055610029662,1.75763766169021,3.1546010716970976,1.0017984381241303,1.8974653117975735,0.149071198499986,0.149071198499986,0.0,0.0,-1.06,56.46625556711221,11.701986230265177,4.784806790484913,277.12560434585777,57.26208641678668,17.310005224590608,0.0,0.0,5.959554568743835,0.0,10.399000581649606,9.105499747380728,0.0,8.417796984328938,5.101407525739723,0.0,0.0,0.0,0.0,17.523296731709664,16.358555150393443,0.0,0.0,22.41141275033033,0.0,0.0,0.0,0.0,0.0,17.310005224590608,0.0,0.0,0.0,23.4828513004535,10.399000581649606,0.0,0.0,5.101407525739723,0.0,0.0,0.0,165.01999999999998,10.399000581649606,0.0,0.0,5.959554568743835,0.0,0.0,0.0,0.0,0.0,10.944077796005962,28.990631686034035,31.583333333333332,0.0,0.0,2.861111111111111,9.38888888888889,4.416666666666667,0.0,0.0,0.0,-4.666666666666666,0.0,10,8,8,0,0,0,0,0,0,4,5,9,0,0,0,0,0,-2.5193000000000003,34.17460000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(=NN)(N)N.OS(=O)(=O)O
+12,12.61560609730731,12.61560609730731,0.11982315976587321,-1.70673080462933,0.4634602022895791,466.57100000000014,428.2670000000002,466.25666817599983,186,0,0.33529112346480744,-0.47924272096242115,0.47924272096242115,0.33529112346480744,0.9696969696969697,1.7272727272727273,2.4545454545454546,16.711414145261067,9.449574114224458,2.601917571188601,-2.5998410732833497,2.6517401694021565,-2.609214337853117,5.867142234513031,-0.3092559459952693,3.0829268747166356,1.26379201752216,801.2764168881598,23.706377823327536,19.55931126643047,19.55931126643047,15.55822175360325,12.672359542443509,12.672359542443509,11.842484253950573,11.842484253950573,10.466201931955098,10.466201931955098,8.467494084501634,8.467494084501634,-1.06,26783309.507033236,23.67115149871068,8.261652420600079,3.591640413330171,194.1957756735873,29.89983548696292,24.095144109609848,12.393993117083514,0.0,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,0.0,13.847474399381248,80.45318763745044,11.83581209232279,6.103966387748303,39.488909855106556,11.75255023431679,0.0,0.0,34.501605123439134,108.44472767379207,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,68.98851848175633,19.06280027574374,34.501605123439134,71.63486900571534,0.0,0.0,0.0,0.0,133.52,36.67519756828027,30.015183947506465,0.0,16.933947326541862,29.45486913101051,57.787394606334104,0.0,0.0,0.0,13.847474399381248,9.473725907600098,11.369256738217187,0.0,24.001625474829698,39.604757669211395,0.07570275198771714,1.2811980574850688,0.0,0.7187633207262702,4.615362654209329,0.0,0.92,33,4,8,4,1,5,0,0,0,7,4,8,3,4,1,5,5,1.8756000000000008,115.9242000000001,1,3,3,0,0,0,0,0,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O
+13,11.131733119173596,11.131733119173596,0.06636007180650005,-0.06636007180650005,0.5191230991665893,197.19299999999996,190.13699999999997,197.047678464,72,0,0.1820119997403126,-0.452675575091131,0.452675575091131,0.1820119997403126,1.0666666666666667,1.9333333333333333,2.8666666666666667,16.338928759028956,10.194895184061025,2.072087240959072,-2.036519075978912,2.220728037529489,-1.985878598183612,5.7533069440953835,0.6122825289669215,2.2606243644388977,2.4916469171013595,657.1254784392335,10.250712376627058,7.805162060755066,7.805162060755066,7.326499840494923,4.624970172097965,4.624970172097965,3.311121174291175,3.311121174291175,2.2573471694248197,2.2573471694248197,1.5526394932475338,1.5526394932475338,-2.1599999999999997,4584.5462110820845,8.173359972682558,2.916788900964725,1.2874911772527653,85.3351736424311,4.417150937053347,11.210628712464722,16.772057952417224,0.0,0.0,0.0,4.794537184071822,4.9839785209472085,0.0,0.0,12.13273413692322,24.26546827384644,6.06636706846161,0.0,4.417150937053347,11.099720859258504,0.0,4.9839785209472085,0.0,0.0,0.0,52.687897055203635,0.0,11.454175413722904,5.428790391900541,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,51.67625760035644,0.0,22.553896272981408,0.0,43.1,0.0,4.794537184071822,0.0,5.428790391900541,17.037195555365145,5.516700717616262,12.13273413692322,6.06636706846161,24.26546827384644,4.9839785209472085,4.417150937053347,5.564490740740741,0.0,15.517890526581002,0.0,2.121185279667423,0.5288888888888892,12.10087789745528,0.0,0.0,0.0,0.0,15,0,3,1,1,2,1,0,1,3,0,3,0,0,0,0,3,2.2927999999999997,56.90100000000001,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)N=C3C=CC(=O)C=C3O2
+14,9.974212962962962,9.974212962962962,0.37282407407407403,-0.8946990740740739,0.5818117166647518,182.081,173.009,182.979849828,48,0,,,,,2.0,2.5,2.625,,,,,,,,,1.6709254356981216,3.3180871972839956,86.10749561002055,6.568914100752346,4.625517495993484,6.338589549089264,3.680739212552621,2.1549111264325957,5.079308044933562,1.4000725415444601,3.3107561440674185,0.6634224521097689,2.1162355129214894,0.25084686869525613,1.303438564499227,-0.050519480519480596,45.11498676384928,7.9494805194805185,3.892538678838086,3.0178218708509914,54.41028500137804,0.0,0.0,0.0,0.0,0.0,53.74405595708223,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.901064578912528,20.926083664390635,0.0,0.0,5.733667477162185,17.183240236616893,0.0,0.0,0.0,0.0,5.733667477162185,0.0,0.0,0.0,32.0744518883793,4.794537184071822,0.0,0.0,0.0,11.141399407468931,0.0,0.0,63.31999999999999,12.011146117099809,4.794537184071822,0.0,0.0,20.276020291790942,0.0,0.0,0.0,5.822157492116773,0.0,10.84019487200289,0.0,0.37282407407407403,9.974212962962962,8.825416666666667,5.143078703703704,1.0733564814814816,-0.6388888888888893,0.0,0.0,0.0,0.75,8,3,3,0,0,0,0,0,0,2,2,4,3,0,0,0,0,-0.4311,32.036199999999994,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[Se]CC(C(=O)O)N
+15,9.895833333333332,9.895833333333332,0.6018518518518519,-0.6018518518518519,0.34975989176747696,103.081,98.041,103.0381764,40,0,0.33702318853858004,-0.3396658950304969,0.3396658950304969,0.33702318853858004,1.7142857142857142,2.2857142857142856,2.4285714285714284,16.290271600920374,11.02448487126978,1.8746714247483203,-1.8794584795764302,1.554777020632038,-2.2746018308467923,5.723041721289239,0.2429825567068815,1.679822907155627,3.168574434841319,81.00409256226031,5.698670612749268,3.763710176427684,3.763710176427684,3.308060412490447,1.6103051288169659,1.6103051288169659,0.7822146370244487,0.7822146370244487,0.3742508649709882,0.3742508649709882,0.09735737247937493,0.09735737247937493,-1.13,31.916635235956914,5.87,3.0753388090349074,2.6783715588673225,40.030307613951464,5.316788604006331,0.0,0.0,0.0,0.0,6.031114512338072,0.0,4.794537184071822,5.425791397110385,4.907065243988282,0.0,0.0,7.04767198267719,5.2858847209627084,4.794537184071822,6.031114512338072,0.0,10.742580001116716,5.2858847209627084,0.0,7.04767198267719,4.907065243988282,0.0,0.0,10.742580001116716,4.794537184071822,0.0,0.0,13.078786495015262,0.0,4.907065243988282,0.0,5.2858847209627084,0.0,0.0,0.0,70.56,6.031114512338072,4.794537184071822,0.0,0.0,0.0,0.0,7.04767198267719,5.425791397110385,0.0,10.60267332496904,4.907065243988282,0.0,0.0,19.048055555555553,4.216481481481481,1.6145833333333333,0.0,-0.6018518518518519,0.0,0.0,1.389398148148148,0.5,7,2,5,0,0,0,0,0,0,3,2,5,1,0,0,0,0,-0.40319999999999995,23.3864,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,CNC(=O)NN=O
+16,9.771851851851853,9.771851851851853,0.6099074074074073,-2.266203703703704,0.5970783834527493,312.32200000000006,292.162,312.13213635999995,122,0,0.33542658750566945,-0.4792396497629858,0.4792396497629858,0.33542658750566945,1.2727272727272727,1.8636363636363635,2.227272727272727,16.434951937781964,10.08126270999799,2.288730206817215,-2.1828605059493613,2.286434015061738,-2.388402943037346,5.825067010439801,-0.16527350305511762,2.9284894123978886,2.254999948214446e-07,477.3662462516197,16.698306133819763,12.162550381814501,12.162550381814501,10.3411117128495,6.761521659654353,6.761521659654353,4.991142494805981,4.991142494805981,3.3947339056045083,3.3947339056045083,2.1745891607386985,2.1745891607386985,-2.03,72017.41162968888,18.020075112669,8.421735397506312,5.063216398036593,127.19534300908795,20.426109579362823,0.0,12.207932775496605,0.0,0.0,11.938610575903699,9.883888251797686,9.589074368143644,0.0,0.0,6.06636706846161,38.06389019460039,18.435527972374114,0.0,30.015183947506465,11.938610575903699,0.0,9.883888251797686,0.0,31.091416850496586,13.592428388589765,30.089872771846366,0.0,0.0,0.0,0.0,0.0,0.0,68.04896957115056,9.589074368143644,0.0,24.446935566696975,24.52642128014937,0.0,0.0,0.0,131.19000000000003,24.146543351400304,9.589074368143644,0.0,0.0,6.041840829147961,0.0,24.94985114346159,0.0,18.460054211687762,22.997927302936485,20.426109579362823,0.0,0.0,26.080555555555556,32.52592592592593,1.3587962962962965,-3.5372222222222214,4.791435185185185,1.8735374149659858,1.2217866591080877,2.185185185185185,0.5,22,4,8,0,1,1,0,1,1,6,4,8,4,0,1,1,2,-0.27429999999999977,76.12720000000003,2,2,2,0,0,1,0,0,2,2,2,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CN1CCCC1C2=CN=CC=C2.C(C(C(=O)O)O)(C(=O)O)O
+17,6.004537037037036,6.004537037037036,0.5526851851851855,0.5526851851851855,0.5939427326305612,265.95399999999995,261.922,263.906710848,72,0,0.050048262944007285,-0.08360504658582195,0.08360504658582195,0.050048262944007285,0.5,0.7142857142857143,0.9285714285714286,35.4990242198988,10.117738302599733,2.095700841192183,-2.0601679773890105,2.3822402369437468,-1.7917866912386264,6.4841438148939465,1.7395788235813154,2.1564103846463962,3.054612285394814,415.68842469911027,10.292528739883945,6.82125896879541,9.84497475286923,6.609060905280622,3.8272961510643726,5.339154043101282,2.8084171893375043,4.437217696299928,1.957291057538338,3.2171726342357636,1.3318020929347847,2.4656750572337747,-0.1399999999999998,1625.9334300233827,10.38024367402169,3.7853847782905268,1.568789712563519,101.32613255875884,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,24.26546827384644,10.772448428929591,20.090533254965305,0.0,57.176207989859655,0.0,0.0,0.0,0.0,0.0,44.35600152881174,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,0.0,24.26546827384644,20.090533254965305,10.772448428929591,0.0,0.0,0.0,0.0,0.0,0.0,30.862981683894898,0.0,0.0,24.26546827384644,0.0,0.0,46.40375956093006,0.0,24.018148148148143,0.0,3.615061728395064,0.0,0.0,6.811234567901234,0.0,0.0,0.0,0.0,14,0,0,0,0,0,2,0,2,0,0,4,0,0,0,0,2,5.4534,63.98800000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C2C(=CC=C(C2=C1Cl)Cl)Cl)Cl
+18,10.321797052154196,10.321797052154196,0.0628117913832198,-1.3632407407407408,0.3165018493369675,162.14099999999996,152.06099999999998,162.05282342,64,0,0.1973617188124291,-0.39358086236297557,0.39358086236297557,0.1973617188124291,1.3636363636363635,1.9090909090909092,2.272727272727273,16.3530201366662,10.100705802756483,2.174133170158538,-2.119443251657058,1.972532848804177,-2.3105941279697606,6.245451067534554,-0.1322603709152585,2.021807553728108,3.7558078152218237,143.9080689287581,8.85337115112852,5.804401737369572,5.804401737369572,5.112590865130758,3.0645103905877535,3.0645103905877535,2.105557593452955,2.105557593452955,1.172979299855123,1.172979299855123,0.5119528662352868,0.5119528662352868,-0.78,220.3770233563638,10.22,4.9486739683719865,3.8178565141824032,63.269707056488144,15.319582184522117,6.103966387748303,12.069405469494495,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,12.71084835226122,24.90865655266576,12.069405469494495,0.0,0.0,0.0,18.628754398422615,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.20380239402613,9.589074368143644,0.0,6.4208216229260096,0.0,0.0,0.0,0.0,94.82999999999998,31.018881309300472,9.589074368143644,0.0,6.286160523129555,0.0,0.0,0.0,0.0,0.0,0.0,15.319582184522117,0.0,0.0,20.06826955782313,25.81333947467876,0.0,-0.8009259259259258,0.0,-3.1157067271352994,-0.6316430461073317,0.0,0.6666666666666666,11,3,5,0,0,0,0,0,0,5,3,5,5,0,0,0,0,-2.1414,34.7874,0,3,3,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(C(C(CO)O)O)C(=O)C=O
+19,6.02824074074074,6.02824074074074,0.41413580246913617,0.41413580246913617,0.5556098826836905,265.95399999999995,261.922,263.906710848,72,0,0.06862019327666934,-0.08360592380028625,0.08360592380028625,0.06862019327666934,0.7857142857142857,1.5,2.2142857142857144,35.499879593813134,10.119087604859393,2.0993349854823453,-2.059138809076396,2.387056801738463,-1.7907335686600934,6.500298862080042,1.7391891760394806,2.1406577771849173,3.026656250519984,504.9384246991101,10.292528739883945,6.821258968795411,9.84497475286923,6.609060905280622,3.8272961510643726,5.339154043101282,2.8165912534631703,4.416156106694216,1.9535333017949046,3.3686182351647598,1.3180228881426943,2.4196163755855653,-0.14000000000000024,1616.1966217746126,10.38024367402169,3.7853847782905268,1.568789712563519,101.32613255875884,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.53649369785329,12.13273413692322,15.795081742670916,15.067899941223978,0.0,57.176207989859655,0.0,0.0,0.0,0.0,0.0,44.35600152881174,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,0.0,24.26546827384644,20.090533254965305,10.772448428929591,0.0,0.0,0.0,0.0,0.0,0.0,25.4767574694301,5.386224214464796,0.0,12.13273413692322,12.13273413692322,0.0,46.40375956093006,0.0,23.92718883849836,0.0,3.476512345679015,0.0,0.0,7.040743260267069,0.0,0.0,0.0,0.0,14,0,0,0,0,0,2,0,2,0,0,4,0,0,0,0,2,5.4534,63.988000000000014,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C(=C1)Cl)C(=C(C=C2Cl)Cl)Cl
+20,2.309480750405506,2.309480750405506,1.3746537396121883,1.3746537396121883,0.0682722157812807,549.0690000000005,468.42900000000037,548.62600256,236,0,-0.0533059727891157,-0.06538238322279266,0.06538238322279266,0.0533059727891157,0.1282051282051282,0.20512820512820512,0.28205128205128205,14.036052688553871,10.018159243621414,1.9716969564521776,-2.046162911940682,2.169152688553853,-1.8487407563785898,4.528052688553855,0.5101592436214091,2.9487944882855124,3.011131540611766,349.4995490565423,28.162950903902242,28.162950903902242,28.162950903902242,19.414213562373092,19.414213562373092,19.414213562373092,13.374368670764573,13.374368670764573,9.207106781186546,9.207106781186546,6.333630944789013,6.333630944789013,0.0,301762392.2273553,39.0,38.0,38.0,250.60705137490078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,251.41787444764373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,251.41787444764373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,251.41787444764373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,237.57040004826246,0.0,0.0,13.847474399381248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.88103849918898,4.618961500811012,0.0,1.0,39,0,0,0,0,0,0,0,0,0,0,0,36,0,0,0,0,15.45989999999996,182.17699999999945,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34,0,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+21,12.142756046863191,12.142756046863191,0.040486111111111445,-1.9095799083522298,0.4757615276714746,299.36699999999996,274.167,299.1732729,120,0,0.34096454116312047,-0.4588910536587995,0.4588910536587995,0.34096454116312047,1.5238095238095237,2.1904761904761907,2.761904761904762,16.552564790863638,9.854659144229206,2.4613079819895196,-2.3220223664988997,2.298112066066763,-2.5320935683826127,5.80170463155264,-0.18339874790889785,2.9793106100444464,1.9814996003205843,423.77991406077854,15.784092571446669,12.82052943362188,12.82052943362188,9.779616761705372,7.467717074886278,7.467717074886278,6.3069860553717065,6.3069860553717065,4.6518681276122775,4.6518681276122775,3.1775824981845435,3.1775824981845435,-0.9500000000000002,50257.990680839765,16.421020249265126,6.042175350040524,2.853986544028881,124.56477754648141,20.056445138322168,6.606881964512918,5.601050810983688,0.0,0.0,5.969305287951849,4.899909730850478,4.794537184071822,0.0,0.0,19.92349450621513,24.835569398847294,13.08951281182515,18.249773604644567,24.85098232239399,5.969305287951849,0.0,4.899909730850478,5.917906046161393,51.04285763762613,19.696394776338067,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,69.73601639529076,9.53140013787187,5.917906046161393,27.19203322199788,11.64912463690315,0.0,0.0,0.0,90.23,29.696194920593534,20.11411936859394,0.0,12.648722793660879,0.0,25.083438964820427,6.923737199690624,13.847474399381248,6.076020106833881,4.899909730850478,4.736862953800049,5.2152314814814815,0.0,14.278814562862184,29.9856107095616,-1.043793816137566,-1.281978064373898,-0.08658068783068806,1.033128293755773,6.31623418734778,0.0,0.8,21,3,6,0,2,2,0,0,0,6,3,6,5,0,1,1,2,-0.3272999999999998,76.49540000000003,0,3,2,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
+22,11.798942271352985,11.798942271352985,0.26856198034769463,-0.5739569160997735,0.6116630696253674,258.3619999999999,232.15399999999997,258.194342692,106,0,0.32785506884251114,-0.4674855888521344,0.4674855888521344,0.32785506884251114,1.1666666666666667,1.7222222222222223,2.2222222222222223,16.525114877202654,10.075838477493113,2.229091574129913,-2.1846809707962977,2.042259749778858,-2.4827155302212174,5.867984651759247,-0.1450264450278816,2.38771950616334,4.281352265631874,256.6209115313008,13.966255326250886,11.699436366079754,11.699436366079754,8.561279270114502,6.70068960657825,6.70068960657825,4.475284056800873,4.475284056800873,2.8539965763283033,2.8539965763283033,1.633344133147652,1.633344133147652,-1.1,7103.465530835936,16.9,9.882027378852776,6.590574849476888,109.44489871080401,15.787319034968565,6.041840829147961,0.0,5.907179729351506,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,0.0,39.53076089108528,12.841643245852019,0.0,13.151638370425495,14.325937321943693,11.876485017303356,0.0,5.316788604006331,5.733667477162185,64.45608579523322,7.109797541277533,0.0,0.0,0.0,11.050456081168516,0.0,0.0,0.0,31.06996421687681,14.325937321943693,0.0,52.372404136937305,0.0,0.0,0.0,0.0,81.42,18.05298694624777,9.589074368143644,0.0,5.907179729351506,12.841643245852019,25.683286491704038,7.109797541277533,0.0,13.847474399381248,10.05365155780638,5.733667477162185,4.676702884857647,0.0,23.31116158037289,2.672704081632653,5.757689043209877,-0.6718105683631477,-1.1167970521541954,4.970828507711625,4.075665623891634,1.3238558988410178,0.8461538461538461,18,3,5,0,0,0,0,0,0,4,2,5,9,0,0,0,0,1.3518999999999999,70.97210000000004,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCC(C(=O)NC(CCCC)C(=O)OC)N
+23,0.0,0.0,0.0,0.0,0.3810378406576072,139.344,137.328,139.920897264,4,0,,,,,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5714285714285712,0.0,2.5714285714285707,0.2077922077922076,0.11688311688311703,47.94461831822662,0.0,0.0,0.0,0.0,0.0,48.88104809964644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.88104809964644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.88104809964644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.88104809964644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-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,[BaH2]
+24,10.22638888888889,10.22638888888889,0.26388888888888906,-0.8194444444444444,0.4361569853452736,131.13500000000002,122.063,131.069476528,52,0,0.3375436783969924,-0.34990597876505836,0.34990597876505836,0.3375436783969924,1.6666666666666667,2.111111111111111,2.111111111111111,16.30225975402432,10.387430443147752,2.1188747898954268,-2.1236972721125906,1.9528031198601572,-2.3544550432354763,5.712386914996964,0.19463686659888196,1.6423714487439025,3.98261558711732,122.9811553790729,7.439157588755425,5.365624310306894,5.365624310306894,4.09142281507558,2.511879691538192,2.511879691538192,1.8582048734770926,1.8582048734770926,0.8029043614333158,0.8029043614333158,0.38899825070335664,0.38899825070335664,-1.13,64.0524865010122,7.870000000000001,3.008747205342355,2.0709395387972833,52.760191842744675,5.733667477162185,0.0,0.0,0.0,0.0,6.031114512338072,0.0,4.794537184071822,5.008912523954532,4.907065243988282,0.0,13.847474399381248,0.0,11.327725550110669,4.794537184071822,6.031114512338072,0.0,5.008912523954532,11.019552198124893,19.88931522852921,0.0,4.907065243988282,0.0,0.0,5.733667477162185,4.794537184071822,0.0,0.0,17.081867865440564,0.0,4.907065243988282,13.847474399381248,5.2858847209627084,0.0,0.0,0.0,75.75999999999999,6.031114512338072,9.701602428060104,0.0,6.041840829147961,5.008912523954532,0.0,0.0,13.847474399381248,0.0,5.2858847209627084,5.733667477162185,0.0,0.0,19.989444444444445,3.0625,4.741388888888889,0.0,-1.0833333333333335,0.0,3.29,0.0,0.75,9,2,5,0,0,0,0,0,0,3,1,5,2,0,0,0,0,0.4569000000000001,32.35339999999999,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,CC(C)N(C(=O)N)N=O
+25,13.108044453892667,13.108044453892667,0.077245842781557,0.077245842781557,0.4951189883355445,264.36899999999997,240.17699999999996,264.183778008,106,0,0.22234204402881544,-0.6325706229166546,0.6325706229166546,0.22234204402881544,1.105263157894737,1.894736842105263,2.736842105263158,16.548289084381235,9.674562997894336,2.5468745185362955,-2.6412869679789885,2.472299112171883,-2.7122652954671747,5.771283678575043,-0.9254635927328781,2.3976472959035515,1.6946124626357935,395.60681287784274,13.035169427003233,11.591392660551623,11.591392660551623,9.189288594420832,8.061932758810528,8.061932758810528,7.104237125713035,7.104237125713035,6.187246341115259,6.187246341115259,5.551128892564542,5.551128892564542,-0.6100000000000001,35926.347081818814,12.155122053731313,4.190102539070821,1.688491074813884,114.46454919398498,14.753501607437265,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,38.524929737556064,30.843230950309334,19.13135364097311,9.440876035881317,5.907179729351506,0.0,4.899909730850478,11.835812092322787,57.02943301877799,19.634269217737724,5.20725302477729,0.0,0.0,0.0,0.0,0.0,0.0,47.17137918804513,4.794537184071822,17.043065117100078,44.94575136048208,0.0,0.0,0.0,0.0,43.370000000000005,0.0,10.001790208849112,0.0,4.646338851809496,29.82667347997021,51.738377332367776,12.841643245852019,0.0,0.0,4.899909730850478,0.0,0.077245842781557,0.0,14.349581916099773,13.108044453892667,0.0,1.3326351095993951,0.7101851851851848,7.377096324640967,2.5452111678004536,0.0,0.9333333333333333,19,0,4,0,4,4,0,0,0,2,0,4,0,0,4,4,4,1.8843,71.94940000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]
+26,11.094064241067308,11.094064241067308,0.37488756613756635,-1.7408634101788862,0.6340438885724874,320.29699999999997,304.16900000000004,320.0896028519999,122,0,0.33533539534698276,-0.47924219128486734,0.47924219128486734,0.33533539534698276,0.9565217391304348,1.6521739130434783,2.391304347826087,16.708239278010527,9.98741601488827,2.476751888291227,-2.380666589816883,2.2934194350390036,-2.6070946162572697,5.877196742937493,-0.2704471313385016,2.549821788674077,1.8961308084087556,711.1458980054148,16.56011345338556,11.941802483666935,11.941802483666935,10.986071002992368,7.056934211615938,7.056934211615938,5.330224795881064,5.330224795881064,3.805736972973386,3.805736972973386,2.572967192695077,2.572967192695077,-2.19,174010.0381462737,15.696053153194882,6.131570486147468,2.867708688954757,130.86243675192418,29.89983548696292,24.061410996528814,6.103966387748303,6.290026729335213,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,36.39820241076966,11.452591282926406,5.386224214464796,0.0,34.694372671034735,16.74175371688144,0.0,0.0,0.0,30.70589228032842,0.0,42.46456947923127,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,57.101307147643084,9.53140013787187,0.0,0.0,42.46456947923127,0.0,10.772448428929591,0.0,116.45000000000002,36.67519756828027,20.11411936859394,0.0,0.0,5.749511833283905,10.772448428929591,0.0,18.19910120538483,24.26546827384644,0.0,14.580253302440804,10.687218679138322,0.0,11.094064241067308,40.13189418362489,0.0,-1.0742145376669179,12.612014432660628,-8.117643665490888,0.0,0.0,0.3125,23,4,7,0,1,1,2,0,2,6,4,7,3,0,1,1,3,0.11079999999999923,78.89320000000002,1,3,3,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=CC=C2OC3C(C(C(C(O3)C(=O)O)O)O)O
+27,12.342971725344562,12.342971725344562,0.07171579743008372,-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
+28,13.25205853174603,13.25205853174603,0.19930839002267597,-1.539347127739985,0.707224211915996,354.3140000000001,340.20200000000006,354.07395278799993,132,0,0.27659319278532396,-0.49583975249206363,0.49583975249206363,0.27659319278532396,1.1538461538461537,1.9615384615384615,2.730769230769231,16.701029247594047,9.926639414455181,2.5285305118615695,-2.1837870464503824,2.507873825020596,-2.3303990801074312,5.985198299528053,-0.1091291073194304,3.130340180184431,2.0011023766078266,1160.2045080686526,18.051677284948283,13.938155222610519,13.938155222610519,12.579865353114783,7.9540058388247195,7.9540058388247195,6.134637443333248,6.134637443333248,4.821206580639564,4.821206580639564,3.6181180174226757,3.6181180174226757,-3.19,1578135.9591185392,15.0953430991932,4.9209994857022235,1.6757366000961824,146.49787312438065,28.47113014709425,33.60400407042355,11.18407095262593,5.428790391900541,6.290026729335213,0.0,4.794537184071822,0.0,0.0,0.0,6.06636706846161,18.208754243757102,6.06636706846161,26.04512702267285,28.47113014709425,21.938488712214074,0.0,0.0,0.0,11.8910775403189,14.219595082555067,52.39034789677047,0.0,17.248535499851716,19.63937925330069,0.0,17.248535499851716,0.0,25.616149206730984,10.337913764783737,0.0,5.563451491696996,45.81525695022628,0.0,21.938488712214074,0.0,87.36000000000001,11.8910775403189,9.901064578912528,0.0,22.147546581291486,28.031719514371844,0.0,26.557695637809736,24.26546827384644,0.0,0.0,23.364602752253543,27.720568108613968,0.0,13.25205853174603,11.560528234441927,-0.970212112622826,1.0297135613504667,6.639195785567313,1.9129110764676234,0.0,2.938570147768831,0.21052631578947367,26,1,7,0,2,2,2,1,3,7,1,7,2,0,0,0,5,2.4134,91.63180000000003,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)C5(C=COC5O4)O)OC
+29,14.54948215054418,14.54948215054418,0.0973989680330214,-2.314952572996855,0.1328682657866834,886.9859999999998,832.5539999999997,886.3643381680001,338,0,0.2459598491891051,-0.5078853797788851,0.5078853797788851,0.2459598491891051,0.8225806451612904,1.4516129032258065,2.096774193548387,32.19727347516497,9.960916348952793,2.4414955193088663,-2.3151017363351443,2.2983932700185394,-2.610795760443727,7.846723210791922,-0.1433615311320146,3.795165536768716,1.7158599992036867,2146.6102718006164,45.575892353471566,34.70188651174642,35.51838309267414,29.305079561727762,20.3514453161318,21.67037720911862,15.925801865395176,17.358427550849374,11.425347535040348,12.86523381231912,7.579112741973862,8.975141961698425,-6.1000000000000005,16469694109085.957,46.95727130080462,20.18117056234112,11.037509412313097,357.98312041878773,63.0481307466856,47.02651678684091,0.0,53.16461756416355,0.0,0.0,47.35973314881086,0.0,0.0,0.0,40.53659204461451,29.531997720943004,30.838990934691,47.683424189766825,57.57278793849227,74.86711153914891,0.0,47.10140847984201,17.56947956948497,107.18002825469785,25.387122824484514,23.762552697081826,0.0,5.749511833283905,42.9511877052065,0.0,5.749511833283905,0.0,145.2125932849277,60.37122532247671,11.835812092322787,58.94168678216353,23.22506118405407,0.0,10.902924932081056,0.0,340.42,156.38377613236327,57.57278793849227,0.0,28.276445644192414,18.227867460316816,4.899909730850478,18.19910120538483,27.694948798762496,0.0,42.201498748991526,5.733667477162185,14.54948215054418,0.0,127.32752066719252,38.86583333764851,5.8936559779720765,-10.321140889763052,-4.935511295252968,-2.0176416356915783,5.008309815902731,-2.314952572996855,0.5641025641025641,62,12,22,0,3,3,1,1,2,12,11,23,6,0,1,1,5,-3.8634000000000053,219.46199999999962,0,1,1,0,0,1,1,1,0,0,9,9,0,0,0,1,8,1,0,0,0,1,0,0,0,0,0,9,0,0,0,0,0,0,1,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)CC)C5=C(N3)C=C(C=C5)O
+30,12.464178004535148,12.464178004535148,0.18145035483329042,-0.9511588602127925,0.29410764436349107,406.26700000000017,396.1870000000002,406.0509258999999,150,0,0.285480208619325,-0.5938684749616934,0.5938684749616934,0.285480208619325,0.6206896551724138,1.0344827586206897,1.4827586206896552,16.64062490001585,10.116728115892824,2.2782307006240625,-2.0544764952271497,2.3638561959604436,-2.014416330775639,5.6293612283606125,-0.4391983015229099,2.6182115684813,2.7682983777244843,1111.2419181937478,22.041087405397878,14.666917263933023,14.666917263933023,13.433335865724517,7.494209535773879,7.494209535773879,5.619418917551681,5.619418917551681,3.8949248193381254,3.8949248193381254,2.383445550003598,2.383445550003598,-4.5600000000000005,1322636.7016265613,20.7482848779716,7.588038049940547,4.071976374353305,159.23530602711182,5.20725302477729,11.250837766380558,0.0,0.0,28.43693137341781,0.0,40.45727307506229,0.0,0.0,0.0,0.0,18.708153645969663,11.180617194091008,43.45579689235252,24.553923441859098,34.124317648101375,0.0,0.0,5.114250125629398,13.847474399381248,0.0,81.05689735708,0.0,0.0,0.0,34.124317648101375,0.0,0.0,24.553923441859098,0.0,59.51200049922082,11.126902983393991,29.379718399475838,0.0,0.0,0.0,210.99,53.81756184337206,45.66452609983958,0.0,15.987582229982404,12.13273413692322,19.056471336613846,6.923737199690624,0.0,0.0,5.114250125629398,0.0,0.0,0.0,40.260796659649465,60.150416983342666,-4.30901434030402,0.0,2.8862474093300206,0.0,2.3448866213151924,0.0,0.14285714285714285,29,0,15,0,0,0,2,0,2,10,0,15,6,0,0,0,2,3.8619400000000033,94.35100000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N=[N+](C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C)[O-]
+31,11.488996913580248,11.488996913580248,0.439513888888889,-2.714398148148148,0.5234495827749533,198.58999999999997,186.494,198.032491934,66,0,0.3403071029821649,-0.3061146314984282,0.3403071029821649,0.3061146314984282,1.7272727272727273,2.5454545454545454,3.090909090909091,35.49566311893748,10.472613548204343,2.2369659859555755,-2.2351644598768248,2.3850308072377877,-2.30324181805407,7.542863940965521,0.27029597412043377,2.0268081738604655,2.3156852689258263,156.56140738249667,8.156854249492383,6.177208555369649,7.82756469238802,5.267766952966369,3.575405124863853,5.73465154302884,2.2434743530153307,4.61506798739558,1.3286161168124904,3.343619825249384,0.82815442993372,2.593671998922309,0.39999999999999997,332.39654051311635,9.487719298245615,4.431635802469136,3.094214876033058,71.19841306522805,4.5237471617118175,0.0,0.0,0.0,0.0,7.670279738874966,4.565048284931329,10.174590126154305,0.0,11.600939890232516,0.0,6.4208216229260096,18.96951625679549,6.606881964512918,9.088795446643147,19.27121962910748,0.0,10.174590126154305,0.0,6.4208216229260096,25.576398221308406,0.0,0.0,0.0,10.174590126154305,0.0,0.0,19.27121962910748,25.576398221308406,9.088795446643147,0.0,6.4208216229260096,0.0,0.0,0.0,0.0,50.36,7.670279738874966,4.565048284931329,0.0,0.0,19.031641815395833,12.965578028838586,0.0,0.0,0.0,10.174590126154305,16.124687051944335,16.53118827160494,5.415785068657092,0.0,5.531774691358025,0.0,0.439513888888889,0.0,0.9092708333333333,1.8035320609725374,-2.714398148148148,1.0,11,2,4,0,1,1,0,0,0,2,2,6,3,0,1,1,1,0.9328,44.90090000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CNP(=O)(OC1)NCCCl
+32,4.949313744016125,4.949313744016125,0.0,0.0,0.2245356401677463,539.5180000000001,523.3900000000003,539.1307825620902,186,0,3.0,-0.3571940063078377,3.0,0.3571940063078377,0.3170731707317073,0.5853658536585366,0.926829268292683,,,,,,,,,3.728016801586193,2.559996034850704e-06,2192.8910969631343,26.208167055511147,21.392663340223304,22.547363878602557,19.79795897113271,12.887109840758164,12.887109840758164,9.665616700930583,9.665616700930583,7.3299116802087125,7.3299116802087125,5.4584780960955,5.4584780960955,-5.227532467532466,6223817164.278431,23.642386245992594,8.895415627563464,3.5359020528156506,242.95420955065939,24.91989260473604,0.0,11.648808995999854,0.0,0.0,17.36106511960754,0.0,14.951935562841626,0.0,0.0,97.06187309538579,21.544896857859182,44.842514849858894,11.648808995999854,0.0,61.49467086053764,0.0,39.87182816757767,0.0,0.0,0.0,97.06187309538579,0.0,45.551423958787694,9.967957041894417,0.0,0.0,0.0,47.26493624529079,0.0,0.0,0.0,97.06187309538579,0.0,89.68502969971779,0.0,105.53999999999999,0.0,0.0,0.0,17.36106511960754,45.88632687507063,43.798702824647165,0.0,0.0,97.06187309538579,0.0,39.87182816757767,0.0,0.0,39.27325520025375,3.5734214560224666,5.78154007435032,2.2081186183278545,31.830331317712275,0.0,0.0,0.0,0.0,41,0,8,0,2,2,4,3,7,6,0,9,0,0,0,0,9,5.746600000000005,159.74599999999973,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C([N-]4)N=C6C7=CC=CC=C7C(=N6)N=C8C9=CC=CC=C9C(=N8)N=C2[N-]3.[Al+3]
+33,10.51200194114593,10.51200194114593,0.23894961720595287,-0.7244459688496276,0.4058567391978288,350.4990000000001,316.22700000000003,350.24570956799994,142,0,0.3028511139961321,-0.481230253795681,0.481230253795681,0.3028511139961321,1.28,2.12,2.88,16.495096623026257,9.845391085983229,2.4628777626420195,-2.2818137669036065,2.467261014832568,-2.2739616580098234,5.660618480164659,-0.13660474009731785,3.173458050364319,1.7770824282685624,456.81240237942984,18.07070333293597,15.478144006499756,15.478144006499756,12.113392202930195,9.962038766079598,9.962038766079598,7.549875408945021,7.549875408945021,5.570969308385036,5.570969308385036,4.153119395648994,4.153119395648994,-1.1300000000000001,523515.8541944506,20.185205615238647,10.769600756879342,6.59298338799144,151.5107597782774,14.94991774348146,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,50.49028249580417,49.85782625311424,6.4208216229260096,18.814814740009524,19.744454927553285,5.969305287951849,0.0,0.0,17.75371813848418,76.91906458152133,6.606881964512918,24.304080427335524,0.0,0.0,0.0,0.0,0.0,0.0,34.99717481764279,9.53140013787187,17.75371813848418,64.71113180602472,24.304080427335524,0.0,0.0,0.0,66.76,5.969305287951849,9.901064578912528,0.0,12.524788010674312,30.278506149158492,38.71099007914297,12.841643245852019,0.0,6.076020106833881,25.151797520192265,9.843390348640755,5.882666748785526,0.0,10.51200194114593,18.782638957359353,0.0,0.8647322727587177,0.0,16.76183033598429,3.0294630772995186,0.0,0.7619047619047619,25,2,4,1,1,2,0,0,0,3,2,4,12,1,1,2,2,4.336100000000004,99.35960000000006,1,1,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OC2)O
+34,13.663573906136968,13.663573906136968,0.1878543209703023,-3.2702272508202337,0.8794895125490501,372.4170000000001,355.2810000000001,372.08315824399995,134,0,0.30734864008733426,-0.4809857797763111,0.4809857797763111,0.30734864008733426,1.1153846153846154,1.7692307692307692,2.3461538461538463,32.22774630972423,10.003987124786416,2.251451961347624,-2.0499519986945516,2.433250586803004,-1.9672979453737351,7.90304279722992,-0.13529031490906115,2.791920956325787,2.1064699364835135,1061.490071541574,19.06011345338556,14.284080165068195,15.100576745995921,12.163722363586341,7.906277075650331,9.797688613708583,6.263188178433266,8.278923753176114,4.400835599838341,5.5293058270650315,3.110529997806306,3.7410005104923925,-2.729999999999999,549807.4100873246,18.072837076236716,6.533311936344783,3.4582566189523063,150.76968665978873,5.106527394840706,5.817220841045895,9.837253136417502,0.0,0.0,5.969305287951849,4.794537184071822,12.808212032003757,0.0,0.0,18.19910120538483,70.67489364566974,6.255769183511404,11.316305098443785,22.709276610916284,33.02878759134177,0.0,0.0,0.0,18.24004229813441,6.255769183511404,70.54524932543742,0.0,0.0,0.0,4.39041504767482,0.0,0.0,25.749398850632893,14.631790320489323,5.817220841045895,30.034913297707618,52.93315748481831,0.0,17.222229166972415,0.0,71.44,21.623779265415244,17.60274921607558,0.0,11.316305098443785,11.136556021766264,28.528881227043932,24.26546827384644,18.19910120538483,12.999757306524504,0.0,5.106527394840706,36.79963577890158,0.0,11.416802686566465,9.165057548518254,4.309626873897709,-1.3967493963201028,10.767714701557594,2.812421885027196,1.8123838393382043,-3.2702272508202337,0.15,26,1,4,1,0,1,2,0,2,3,1,6,4,0,0,0,3,4.031600000000003,98.66960000000006,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O
+35,11.240170540438399,11.240170540438399,0.34250000000000025,-0.5416893424036273,0.48156727273178035,312.54999999999995,305.49399999999997,310.93486824400003,86,0,0.33515933586518387,-0.41981782325567235,0.41981782325567235,0.33515933586518387,1.588235294117647,2.3529411764705883,3.0588235294117645,79.9187310905328,10.179495599431705,2.1348730163066394,-2.0842312188799084,2.365859505151185,-2.043218963306738,9.103508940759884,-0.12843334431287556,2.338460214239846,2.685734780033061,612.7222724681442,12.41384908344359,8.613497249580817,10.955422734713975,8.130228955335799,4.701758091711944,5.872720834278524,3.1941281175564047,4.455665143471531,2.1197749174598224,3.021522469479178,1.3859789160407685,2.277018831858755,-1.3899999999999997,7766.026371490528,12.077139146064711,4.854835200556265,2.325045185004965,111.18382010525792,4.736862953800049,5.516700717616262,5.749511833283905,0.0,0.0,5.969305287951849,4.9839785209472085,4.794537184071822,0.0,0.0,18.179875573831012,34.12904510333418,17.659087892911753,9.49535282957374,9.53140013787187,44.40311400821477,0.0,4.9839785209472085,0.0,0.0,0.0,46.54625339700402,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,27.530883788181864,10.953283808899059,4.794537184071822,0.0,0.0,41.5236200832627,5.022633313741326,10.902924932081056,0.0,39.19,5.969305287951849,4.794537184071822,0.0,0.0,20.761565380473904,11.462244321298677,0.0,18.329577708536295,6.06636706846161,27.492858102495056,16.337802844032566,5.710640432098765,9.36402417345539,15.404383503401363,1.2663018077601418,0.5296990740740743,-0.19918934240362707,5.23694885361552,2.700564373897707,3.3477382352117804,0.0,0.0,17,0,3,0,0,0,1,1,2,3,0,5,2,0,0,0,2,3.7421000000000006,70.28500000000001,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C=CC(=O)OC1=C(C=C(C2=C1N=CC=C2)Cl)Br
+36,6.130140778533635,6.130140778533635,0.0,0.0,0.8443729783280897,290.179,281.10699999999997,288.995571648,90,0,0.1955222435671746,-0.3542537133391691,0.3542537133391691,0.1955222435671746,1.3529411764705883,2.235294117647059,3.0,35.495717342176654,10.243414696787854,2.126386877702278,-2.0785309709897386,2.293133074674981,-2.259377992376806,6.996639156146184,0.9588970310539933,2.9231891281501468,1.079999559600187e-06,567.5115970207116,10.957819157813608,8.605015941189174,10.993938049063082,7.843336592900529,4.805415760557733,5.9136769769071815,3.3364461905298404,4.272094005126102,2.294634562519513,3.152174806970943,1.5457812834800018,2.2881069486518095,-1.1099999999999999,10804.107017642942,12.34963134845644,5.033463106420682,2.287034865936475,113.0153083835954,10.633577208012662,11.033401435232523,5.959554568743835,0.0,0.0,0.0,4.992404732635669,0.0,8.747079962832899,12.407033161179976,11.600939890232516,12.13273413692322,6.544756405912575,28.982963339536077,0.0,58.416502675271026,0.0,14.06386856683923,4.992404732635669,0.0,18.406301415831482,17.155367450664546,0.0,0.0,10.633577208012662,5.687386274683562,0.0,35.736160396611105,27.796147343401884,0.0,0.0,0.0,17.12513886955889,5.022633313741326,11.033401435232523,0.0,62.2,0.0,0.0,0.0,12.407033161179976,5.022633313741326,35.769855090485066,11.728187345198613,0.0,12.13273413692322,24.37306190348123,11.600939890232516,8.389059744268078,7.304870874275635,4.254279415469892,6.89584309649786,2.3939477828168307,0.7383333333333335,3.666038202317964,0.0,1.6354053287981856,0.0,0.2222222222222222,17,2,5,0,1,1,1,1,2,6,2,8,1,0,0,0,3,2.1376000000000004,73.60040000000001,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,3,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.Cl
+37,10.627237969261778,10.627237969261778,0.0784099689258424,-0.890445956160242,0.38635993495173776,302.32899999999995,288.217,302.094294308,112,0,0.11751221636667546,-0.387211270328199,0.387211270328199,0.11751221636667546,0.8260869565217391,1.565217391304348,2.391304347826087,16.610193429379745,9.809851986980162,2.537811004153218,-2.259585275245305,2.5348514869708754,-2.2873708050948234,6.234626314715846,0.0008434020179841436,3.377585885191191,1.8624737265224132,1084.6259786701924,15.292164260954442,12.230878711739292,12.230878711739292,11.237183443017884,7.957886979566816,7.957886979566816,6.692233868579028,6.692233868579028,5.509030999515533,5.509030999515533,4.404287363020419,4.404287363020419,-2.1999999999999993,775534.2502705198,12.25051379123851,3.820263778495939,1.3647270733808448,131.60554047926504,14.94991774348146,24.41586555099321,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.46456947923127,49.51061533864437,0.0,0.0,14.94991774348146,32.31734528678877,0.0,0.0,0.0,24.41586555099321,0.0,59.65783953108687,0.0,0.0,0.0,0.0,0.0,0.0,22.420987565178017,4.736862953800049,0.0,23.3348357588906,48.53093654769288,0.0,32.31734528678877,0.0,52.989999999999995,12.207932775496605,10.213054789681411,0.0,12.207932775496605,0.0,16.513127197858786,26.93112107232398,0.0,0.0,48.53093654769288,4.736862953800049,5.604171863189721,0.0,0.0,27.8813068468128,1.8617446145124719,0.0,16.88856696691022,-2.069123624758547,0.0,0.0,0.2,23,2,3,1,1,2,4,0,4,3,2,3,0,0,1,1,6,3.4318000000000035,88.72660000000003,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,4,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C(C(C6C5O6)O)O)C=C2
+38,11.787985796170318,11.787985796170318,0.0,-0.26207574850927995,0.054142286762435925,1217.6829999999995,1117.8909999999996,1216.540408568,402,0,0.3376671984238137,-1.0,1.0,0.3376671984238137,0.7971014492753623,1.3043478260869565,1.710144927536232,126.90500119666291,9.747918078302657,2.340873617910108,-2.4121613450500887,2.3820591284170214,-2.996999999999997,5.89375249956617,-0.8973211327420999,3.2915097744038153,-8.832999849590618e-07,1573.8274560716047,49.76272700943154,45.58917578949748,50.72066895277786,31.172968472751204,25.096168424506402,25.096168424506402,21.006454815665613,21.006454815665613,13.674205503569777,13.674205503569777,8.878657422334058,8.878657422334058,-1.96,38644635941176.22,71.29276987641627,38.629725912834786,29.984503076500136,461.32746790212605,91.9329919380678,12.356393797796823,0.0,12.317275035467627,0.0,5.969305287951849,9.589074368143644,4.794537184071822,0.0,12.407033161179976,39.3247673589211,151.36349105818198,57.85969351461137,67.04296258733358,85.88320682056963,36.380999759283014,0.0,15.116608065707286,11.835812092322787,134.58220807065473,115.75133911881929,59.65783953108687,0.0,5.749511833283905,63.323720412336826,5.687386274683562,5.749511833283905,12.407033161179976,164.67722106845932,19.74092779134047,11.835812092322787,133.00497611042786,48.53093654769288,0.0,0.0,0.0,120.44,0.0,14.383611552215466,0.0,84.25867086291714,31.55673310797451,74.11846484530547,83.63763916719684,33.33787564355514,49.32708903851291,79.75718777160927,14.580253302440804,12.814856348607703,0.0,36.37985458309214,15.093737548076664,2.7463480646888394,2.655105931376224,17.308974342606646,19.1934101548424,9.223727278496849,23.167319081545863,0.7222222222222222,69,3,12,2,0,2,2,0,2,8,3,15,22,2,0,2,4,3.2994000000000097,282.4324999999994,0,1,1,0,0,0,0,0,0,0,3,3,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,2,0,1,0,0,0,0,2,0,0,0,0,0,1,2,0,0,3,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC.CN(C)C=O.C[N+](C)(C)C1CCC(CC1)CC2CCC(CC2)[N+](C)(C)C.Cl.[I-].[I-]
+39,6.09647833207357,6.09647833207357,0.5936113735617703,0.5936113735617703,0.3360505920731365,296.539,256.21899999999994,296.3079159,126,0,0.060282012670296495,-0.3779343708060979,0.3779343708060979,0.060282012670296495,0.7142857142857143,1.2857142857142858,1.9523809523809523,16.487729556346345,9.861100989146793,2.2428941805167626,-2.3174188752676304,2.2918567601171436,-2.2912963591253503,4.746000952076856,-0.035177376407501224,2.5154178848526145,2.077049986882473,213.8839539592293,15.175515818550565,14.87665732782788,14.87665732782788,10.38054005756188,9.996669162088347,9.996669162088347,7.070881467551756,7.070881467551756,5.097626933165031,5.097626933165031,3.687402799741075,3.687402799741075,-0.04,57122.624747118025,19.007709923664123,13.611106605640474,9.553528980225593,133.7808652773428,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.47651225156737,31.60119253786543,6.606881964512918,6.103966387748303,4.736862953800049,0.0,0.0,0.0,5.917906046161393,116.26376513101972,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.71084835226122,4.736862953800049,5.917906046161393,110.15979874327142,0.0,0.0,0.0,0.0,9.23,0.0,0.0,0.0,0.0,6.103966387748303,12.52478801067431,96.31232434389018,0.0,0.0,13.847474399381248,4.736862953800049,6.09647833207357,0.0,0.0,0.0,0.0,0.8713132768539511,0.0,21.58842998630484,5.610445071434308,0.0,1.0,21,0,1,0,1,1,0,0,0,1,0,1,13,0,1,1,1,6.892700000000008,93.83300000000008,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,CCCCCCCCC1C(CCCO1)CCCCCCC
+40,9.520097550149373,9.520097550149373,0.360025075099931,0.360025075099931,0.7942319962799467,283.41499999999996,258.215,283.19361442,112,0,0.11535101758202222,-0.5079563788960867,0.5079563788960867,0.11535101758202222,0.8095238095238095,1.4761904761904763,2.142857142857143,16.254676654304703,10.105972590650639,2.0493744044618465,-2.2140894859090454,2.1183684717146765,-2.288220583119442,5.267991943071502,0.2806508452006956,2.510646362473135,1.8371956338173818,524.0993797121292,14.916002794556722,12.833220300825838,12.833220300825838,10.275188245478668,7.818554465742467,7.818554465742467,5.4971408500583365,5.4971408500583365,3.72663719544451,3.72663719544451,2.582716615288996,2.582716615288996,-1.7999999999999996,68600.90120821595,15.586236643466329,8.478659611992946,5.601904672546444,127.59715954873666,10.006437125691184,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.38830667892189,49.06685839500781,13.08951281182515,0.0,5.106527394840706,0.0,0.0,4.899909730850478,0.0,26.186202068468653,19.634269217737724,65.72420659954848,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,29.64070634342891,12.841643245852019,0.0,24.471461806010623,54.59730361615449,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,0.0,5.749511833283905,32.475912463589744,17.54772460632,6.06636706846161,12.13273413692322,48.22184934131076,0.0,0.0,0.0,2.510959939531368,9.520097550149373,2.603493323255228,0.360025075099931,18.24629077653116,3.2627963592844544,5.496336976148484,0.0,0.3684210526315789,21,1,2,0,0,0,2,0,2,2,1,2,8,0,0,0,2,3.8894000000000033,88.68780000000005,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCN(CCC1=CC=CC=C1)CCC2=CC(=CC=C2)O
+41,6.049074074074073,6.049074074074073,0.22586419753086484,0.22586419753086484,0.4067223983863275,300.399,297.375,297.867738496,78,0,0.0800339702668465,-0.08360590891592089,0.08360590891592089,0.0800339702668465,0.6666666666666666,1.2666666666666666,1.9333333333333333,35.502067698481355,10.11686537690217,2.1561986792350147,-2.0871730038021807,2.4441568785712597,-1.8181551381740808,6.561517730609779,1.735982472290313,2.2280424041134674,3.0758469915755224,547.2394245385061,11.162772227887023,7.121873172615012,10.901517902707287,7.03658126020919,3.93892811837936,5.828750483425497,2.918325134344185,4.837383153121701,2.0476865668978053,4.179328827603777,1.3508080732637286,2.700277477165191,0.14999999999999974,2580.073103963395,11.63001993693029,4.195402912267617,1.7911319452334358,111.62939878564052,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,70.1374335880858,6.06636706846161,15.795081742670916,20.090533254965305,0.0,68.77714788009217,0.0,0.0,0.0,0.0,0.0,43.31226777409145,0.0,0.0,0.0,0.0,0.0,58.00469945116258,0.0,0.0,0.0,0.0,18.19910120538483,25.11316656870663,10.772448428929591,0.0,0.0,0.0,0.0,0.0,10.045266627482652,25.84034837015357,0.0,0.0,18.19910120538483,0.0,0.0,58.00469945116258,0.0,29.954192491811536,0.0,2.9852160493827196,0.0,0.0,5.282813681027967,0.0,0.0,0.0,0.0,15,0,0,0,0,0,2,0,2,0,0,5,0,0,0,0,2,6.1068,68.998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C(C(=C1)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl
+42,10.599883365872904,10.599883365872904,0.3207639476691606,-1.6927779631767363,0.13372357145402627,510.6210000000002,464.25300000000027,510.30401229199975,208,0,0.18673230357903053,-0.39356651509080415,0.39356651509080415,0.18673230357903053,0.5714285714285714,1.0857142857142856,1.6571428571428573,16.7402053138745,9.967632729985263,2.501645027809599,-2.454820442021277,2.292298998812111,-2.64293976531069,4.9358317715793145,-0.3589507260586807,2.859710966525838,1.7431753353343242,549.5634098284536,25.79431797206757,20.72937917767653,20.72937917767653,16.84897297034921,13.052310966913849,13.052310966913849,9.557430564509025,9.557430564509025,6.740371137044125,6.740371137044125,4.482058724981405,4.482058724981405,-0.43999999999999995,40454978.40015386,30.781808606882525,16.41212444349972,9.114318653378684,207.13507453529263,54.693143579085124,48.83173110198641,12.580053458670426,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.71113180602472,6.4208216229260096,6.606881964512918,13.213763929025836,54.693143579085124,0.0,0.0,0.0,0.0,132.54373798960756,19.820645893538753,0.0,0.0,0.0,0.0,0.0,0.0,0.0,116.97812221808056,18.947451815200196,0.0,71.13195342895074,0.0,0.0,0.0,0.0,178.53,74.62554848968267,35.745691763884935,0.0,0.0,6.606881964512918,19.26246486877803,44.94575136048208,0.0,0.0,6.923737199690624,18.947451815200196,22.027436434489395,0.0,0.0,70.12510482738307,0.0,0.0,0.0,-2.626046439847647,1.3068385113085244,0.0,1.0,35,7,11,0,2,2,0,0,0,11,7,11,16,0,2,2,2,-0.4519999999999984,124.1966000000001,0,7,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,CCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
+43,11.831716217351136,11.831716217351136,0.05660182139889969,-0.8821667663979176,0.38056331160324636,277.284,262.164,277.11748934,106,0,0.28376798502579065,-0.388108085844798,0.388108085844798,0.28376798502579065,1.4,2.2,2.9,16.329376247273277,10.1419557265818,2.2743512666217773,-2.1718957382277644,2.152126891068234,-2.3957731710526775,5.788835704653249,0.044099752737843174,2.9315668918178943,1.8213777962334188,719.4413607219198,14.275656403009389,10.498447742477667,10.498447742477667,9.558550648063802,6.196209506458679,6.196209506458679,4.763879333261458,4.763879333261458,3.4124719429599235,3.4124719429599235,2.3580398882037135,2.3580398882037135,-2.1599999999999997,51073.75838925136,12.852739008844951,4.745203084906812,2.091469387715947,112.89548501986218,31.231467912744343,11.751143608516031,0.0,5.948339280986494,5.559266895052007,0.0,4.794537184071822,0.0,4.9839785209472085,0.0,12.152040213667762,5.563451491696996,12.741599977525652,17.53203143136106,10.213054789681411,16.98174071621902,0.0,20.268724166847957,0.0,24.794530010557143,5.733667477162185,34.26613935610166,0.0,0.0,16.609722976220525,5.948339280986494,0.0,0.0,43.4147639571676,6.544756405912575,0.0,5.563451491696996,23.14342096935266,0.0,11.033401435232523,0.0,140.04999999999998,17.767199670548614,15.007591973753234,0.0,11.990180110134455,17.5781578411451,5.563451491696996,6.076020106833881,12.272863678446956,0.0,20.268724166847957,5.733667477162185,0.0,0.0,21.183073270975058,22.62414379398326,6.296857397803015,0.05660182139889969,-0.35113656882506117,3.1691658780132794,0.35462773998488273,0.0,0.3333333333333333,20,7,8,1,0,1,0,2,2,6,6,8,3,0,0,0,3,-1.4167999999999992,72.90809999999999,0,2,2,1,0,3,2,0,0,0,0,0,0,0,0,1,3,1,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(C(C1NCC2=CNC3=C2C(=O)N=C(N3)N)O)O
+44,10.160157470395566,10.160157470395566,0.7952343159486019,-0.8487329931972789,0.6094202746465475,262.308,248.19599999999994,262.099379688,98,0,0.10905001379216975,-0.38594924565651956,0.38594924565651956,0.10905001379216975,0.8,1.55,2.45,16.32705190917984,9.869539788527288,2.233557718924056,-2.231415439899881,2.3639845626590916,-2.1895781387777222,6.113805876067312,0.047119788734278745,2.4985107433136786,2.1884094872595967,848.5358923439028,13.689869965382485,10.822630421275429,10.822630421275429,9.75402019542349,6.742465522919493,6.742465522919493,5.247822405600439,5.247822405600439,4.08625158875759,4.08625158875759,3.063057194167327,3.063057194167327,-2.1599999999999993,68963.89353694416,11.648864541465732,4.16779475265776,1.524195366942204,116.14753395923238,10.213054789681411,12.207932775496605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.68297676136064,32.671799841253176,0.0,0.0,10.213054789681411,27.620916964693063,0.0,0.0,0.0,12.207932775496605,0.0,65.73385963792076,0.0,0.0,0.0,0.0,0.0,0.0,16.317021177429716,0.0,0.0,17.230869371142294,54.60695665452676,0.0,27.620916964693063,0.0,40.46,12.207932775496605,10.213054789681411,0.0,0.0,0.0,21.899351412323583,10.772448428929591,6.076020106833881,30.34148838068032,24.26546827384644,0.0,0.0,0.0,0.0,24.582228521038047,1.8064380196523058,0.0,16.371801251364744,1.9061988746115726,0.0,0.0,0.1111111111111111,20,2,2,1,0,1,3,0,3,2,2,2,0,0,0,0,4,3.414100000000003,81.45460000000004,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C(C(C=C4)O)O
+45,11.368425925925926,11.368425925925926,0.012826908541194504,-0.49018518518518506,0.5885504984975629,193.166,186.10999999999999,193.059974464,72,0,0.30022041799407856,-0.3692477422296311,0.3692477422296311,0.30022041799407856,1.6428571428571428,2.4285714285714284,3.142857142857143,16.139573780031057,10.49264192964152,2.0754972766524693,-1.9579075497665,2.039418929029546,-2.1413484429861005,5.712776132159661,-0.10779308269160015,2.485440020863623,2.7853139285869775,540.4939972788931,10.129392033067415,7.097294956183025,7.097294956183025,6.71954535281284,3.8638025671971996,3.8638025671971996,2.6880078347596905,2.6880078347596905,1.7800129635662123,1.7800129635662123,1.2282849282352521,1.2282849282352521,-2.1799999999999997,2102.682257650625,8.419687014001621,2.9458525027640343,1.1458721974991017,77.58396262757478,20.07928282997257,6.286160523129555,11.16387793838399,5.948339280986494,0.0,5.559266895052007,4.794537184071822,4.9839785209472085,4.9839785209472085,0.0,0.0,0.0,0.0,12.872076480677116,4.794537184071822,23.398377742500042,0.0,19.51903521063298,0.0,6.544756405912575,5.733667477162185,16.68112415388837,0.0,0.0,11.29293437221419,5.948339280986494,0.0,0.0,25.805195733762535,11.339293589984397,0.0,0.0,11.121857258836364,0.0,11.16387793838399,0.0,106.65999999999998,5.559266895052007,9.589074368143644,0.0,18.00979640451533,11.933337743897283,0.0,10.894419722555895,0.0,0.0,14.951935562841626,5.733667477162185,1.4103240740740741,0.0,31.678981481481486,0.0,5.42546485260771,0.012826908541194504,0.0,2.0644879062736208,0.07458144368858655,0.0,0.14285714285714285,14,3,7,0,0,0,0,2,2,6,2,7,2,0,0,0,2,-1.0993000000000002,48.62509999999999,0,0,0,1,0,4,1,0,0,0,1,1,0,0,0,3,1,1,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=NC2=C(N1CC=O)C(=O)N=C(N2)N
+46,12.13671218419335,12.13671218419335,0.09235660817703795,-0.13122738987570348,0.6450195607443736,336.5160000000001,300.228,336.26644501199996,138,0,0.13894680040345964,-0.392295695182238,0.392295695182238,0.13894680040345964,1.4583333333333333,2.1666666666666665,2.7916666666666665,16.500302020320852,9.818437689797472,2.3372395155987618,-2.3404611757091267,2.3547781181545866,-2.352077474701032,5.815391691526668,-0.12154749024199686,2.6647582283681124,2.4810790021962283,459.70431554117084,18.164925939000156,16.22996550267857,16.22996550267857,11.280711409496412,9.369758992062566,9.369758992062566,7.831197472017478,7.831197472017478,5.479623563033401,5.479623563033401,3.2140186600056615,3.2140186600056615,-0.9299999999999999,134242.5252705004,21.113346337234503,10.149599322480494,6.900614220660476,147.72235717961064,9.843390348640755,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,31.572619143118274,64.36633028993258,12.338727669087403,18.814814740009524,14.637927532712578,5.783244946364939,0.0,0.0,11.835812092322787,78.74466654699287,13.213763929025836,23.2982492738063,0.0,0.0,0.0,0.0,0.0,0.0,29.704587081215166,9.53140013787187,11.835812092322787,73.14361573600918,23.2982492738063,0.0,0.0,0.0,46.53,0.0,4.794537184071822,0.0,18.125838821658,24.728854579965258,32.10410811463005,11.146209060138535,0.0,32.923251812739636,13.847474399381248,9.843390348640755,6.215309025240032,0.0,12.13671218419335,9.07083249370556,2.279719997233196,0.9428299907096797,0.0,9.492330024556948,11.278932951027905,0.0,0.7619047619047619,24,1,3,0,1,1,0,0,0,3,1,3,8,0,1,1,1,4.842100000000005,99.99380000000006,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CCC(=CCO)COC1(C)CCCC(C)C(=O)CC=C(C)C
+47,12.028796296296296,12.028796296296296,0.27841049382716054,-2.731998456790123,0.5529875748330519,224.26600000000002,207.12999999999997,224.074835414,78,0,0.2938635336270763,-0.2789505335236348,0.2938635336270763,0.2789505335236348,1.6923076923076923,2.230769230769231,2.5384615384615383,32.73252165107821,10.37665677427345,2.2699610960633154,-2.2488642347187557,2.5770695677855784,-2.1975942159335484,8.566472600895557,-0.1129442080086651,2.1546732959692547,4.450469414845481,212.66922310147203,10.483127663125442,8.480979381957304,10.191903153884946,5.996547669111845,4.158277516298277,7.302637490939819,2.7473688612734595,7.9991867653881465,1.7481771802750574,7.474618163528224,0.6653008945712581,4.7844064795523105,0.010000000000000009,545.1323438802215,13.010000000000002,5.679825347290359,3.7100839499062923,83.67383496815756,0.0,0.0,0.0,6.410095306116121,6.645210107289842,0.0,14.030001658924451,5.0872950630771525,0.0,0.0,25.22919919549441,13.4684936056032,12.297610012659364,0.0,9.35958546900315,24.437030209519122,0.0,9.757711252998451,0.0,25.518234052289433,14.09534396535438,0.0,0.0,0.0,5.0872950630771525,0.0,0.0,18.026934903403003,30.425793491373973,9.35958546900315,0.0,20.268296022307258,0.0,0.0,0.0,0.0,49.410000000000004,6.645210107289842,9.35958546900315,0.0,5.249938029982174,6.410095306116121,6.4208216229260096,23.09981296871165,7.04767198267719,13.847474399381248,5.0872950630771525,0.0,13.240925925925925,1.3187962962962962,10.48058201058201,2.9859567901234567,0.0,0.0,0.0,1.5235035588309396,1.2877199861426059,3.1347376543209875,0.8571428571428571,13,1,4,0,0,0,0,0,0,3,1,6,6,0,0,0,0,1.9338,57.837200000000024,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C)SP(=O)(NC)N(C)C=O
+48,12.479469246031748,12.479469246031748,0.15647326677584572,-0.49119212088127306,0.7966555038307886,319.7480000000001,305.636,319.072368988,114,0,0.35840096346514705,-0.46121299651291325,0.46121299651291325,0.35840096346514705,1.4545454545454546,2.227272727272727,2.9545454545454546,35.49569147613885,10.136680606035188,2.2842425061285407,-2.140231642378263,2.2749247230420773,-2.2548367177572466,6.306743800951699,0.05155225198849995,2.8584046738410414,2.197253812647908,769.3883195618481,15.853006672199017,12.167964770032292,12.923893716050747,10.524075805453151,6.8129901822986625,7.19095465530789,4.953028640087494,5.389464420559479,3.51740872046875,3.752505823256489,2.494109447486192,2.6662124714390596,-2.34,119729.9965731797,14.591162283898987,5.45582808493979,2.251392549067233,131.810788073647,9.636772684650527,6.3273200747645415,5.693927994848461,0.0,5.907179729351506,5.969305287951849,9.361636831863176,9.77851570501903,0.0,0.0,11.600939890232516,25.122838405075452,12.070305296418516,30.09640413165451,14.325937321943691,23.47742490753587,0.0,14.450987899589041,0.0,13.4684936056032,13.654553947190108,46.50036207528461,0.0,5.687386274683562,0.0,0.0,0.0,11.600939890232516,39.9820268640825,11.281619359712625,0.0,33.46411904922819,24.52642128014937,5.022633313741326,5.687386274683562,0.0,64.43,5.969305287951849,9.589074368143644,0.0,24.752746094625458,21.967399074970345,0.0,11.22722980561502,36.737610035543995,0.0,4.9839785209472085,16.337802844032566,6.758437395019737,5.997211271884191,30.183620060678596,0.48118655808410526,1.9703979539346612,-0.6476653876571188,5.065979387125221,1.528536470143613,2.2688318633493596,1.6712422052154194,0.26666666666666666,22,0,6,0,1,1,1,1,2,5,0,7,2,0,0,0,3,2.2880000000000003,80.32800000000003,0,0,0,0,0,2,0,0,0,0,2,2,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,3,0,0,0,1,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)Cl)C
+49,10.300651416454157,10.300651416454157,0.21789351851851846,-0.654562036092502,0.2595189249097969,486.78500000000025,432.35300000000024,486.41852896800003,200,0,0.3028395565321837,-0.481230389785217,0.481230389785217,0.3028395565321837,0.9428571428571428,1.4857142857142858,2.0285714285714285,16.36516199142779,9.658490916586668,2.5358541184574896,-2.484009331034326,2.509106540217445,-2.586609314679971,5.66324278767933,-0.13665654854198925,3.033496958270481,2.466666563924842e-07,764.3500675180007,25.735993750865624,23.555541569203964,23.555541569203964,16.715162821363922,14.513200895194498,14.513200895194498,11.712413908934437,11.712413908934437,8.47177975340231,8.47177975340231,5.881406258736781,5.881406258736781,-1.55,36625080.23402353,29.67885020885952,14.875945001454163,9.11610311611641,215.8145765319342,15.323225729697516,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,108.59351950311361,45.366608188069065,36.15163643121485,0.0,9.901064578912528,11.656691562635412,0.0,4.899909730850478,0.0,134.9611888644328,25.453973398508673,29.32600418877882,0.0,0.0,5.316788604006331,5.687386274683562,0.0,0.0,41.651852460528715,10.209527653468601,6.923737199690624,128.21043892635603,18.19910120538483,0.0,0.0,0.0,52.57,5.969305287951849,4.794537184071822,0.0,10.953915721780124,6.4208216229260096,19.386399651764595,100.40890513910227,0.0,0.0,63.15842032168132,5.106527394840706,0.0,0.0,12.759841231268972,12.26502060132264,4.66988567649282,-0.654562036092502,6.8252272297808005,18.48557409865785,11.580937329332832,2.23474253590325,0.7741935483870968,35,2,4,0,2,2,1,0,1,3,2,4,14,0,1,1,3,8.324720000000006,150.62049999999982,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,CCCCCCCCCCCCCCCC(=O)O.CC1=CC2=C(C=C1)NC3(C2(CN(CC3)C)C)C
+50,10.894299702097106,10.894299702097106,0.34631415121460996,-0.8724222906107328,0.7855353482082457,384.90700000000004,359.7070000000001,384.16045572,142,0,0.33517857456278555,-0.4776392487069349,0.4776392487069349,0.33517857456278555,0.9629629629629629,1.5925925925925926,2.2222222222222223,35.49569170818886,10.089137180288981,2.15057493046612,-2.3369488420599627,2.11244745701311,-2.46297041706392,6.30114788841408,0.06966112582485305,2.690443200945468,1.3690028745434004,763.9047162494137,19.06226716449869,15.351103710175058,16.107032656193514,13.09735678832402,9.290624334664672,9.668588807673899,6.848245101183492,7.284680881655477,4.926418170353706,5.178394485693191,3.2084258715082865,3.334414029178029,-2.1399999999999992,1486502.1538407824,19.616882298052445,9.696216879859675,6.206780987660397,165.22117370334178,10.006437125691184,0.0,0.0,0.0,0.0,5.969305287951849,4.899909730850478,4.794537184071822,0.0,0.0,48.01844837774672,41.81319288016644,44.29117174921677,5.563451491696996,9.901064578912528,23.646265285018245,0.0,9.799819461700956,0.0,6.4208216229260096,39.26853843547545,76.31994444335909,0.0,0.0,0.0,0.0,0.0,11.600939890232516,60.14419057996895,6.4208216229260096,0.0,21.48489165916281,54.60695665452676,5.022633313741326,6.076020106833881,0.0,43.78,5.969305287951849,4.794537184071822,0.0,0.0,5.563451491696996,50.71199337214278,11.126902983393991,12.13273413692322,36.39820241076966,21.951859675368716,16.70746728507322,0.0,5.904764682586818,15.833871747738476,9.71351113503455,2.7076845071269,-0.8724222906107328,15.081084766484368,5.308293549128512,6.267656346955554,0.0,0.3181818181818182,27,1,4,0,1,1,2,0,2,3,1,5,7,0,1,1,3,3.9117000000000024,110.47130000000003,0,0,0,0,1,0,0,0,1,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CN(CCN1CCC2=CC=C(C=C2)C(=O)O)CC=CC3=CC=C(C=C3)Cl
+51,11.596463844797178,11.596463844797178,0.17310468631897225,-0.2794444444444446,0.17366715134946126,297.313,286.22499999999997,297.078978592,108,0,0.2773831412039511,-0.2582900463567028,0.2773831412039511,0.2582900463567028,0.6086956521739131,1.2173913043478262,2.0,16.62831036453574,9.886182327254978,2.197984029335047,-2.1395683628280744,2.4326306882445063,-1.9295397114771495,6.347956437038633,-0.382517599549393,2.5955849364789434,2.283619586366838,1240.4324987418458,15.551677284948285,12.11456313751357,12.11456313751357,11.254020195423491,7.481489579511927,7.481489579511927,5.829742804961382,5.829742804961382,4.687984922088727,4.687984922088727,3.768867891717814,3.768867891717814,-3.1999999999999993,385433.9807273772,12.354551232257608,4.168830659835952,1.4837954832719997,130.79006184907317,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,54.59730361615449,38.38371235525038,11.452591282926406,10.309535263282466,4.923311048817671,48.777179990401926,0.0,0.0,0.0,0.0,0.0,76.84435602184328,0.0,0.0,0.0,5.687386274683562,0.0,0.0,4.923311048817671,0.0,10.114318268765572,0.0,66.73003775307771,0.0,43.089793715718365,0.0,43.14,0.0,10.114318268765572,0.0,10.610697323501233,0.0,43.089793715718365,0.0,6.06636706846161,42.46456947923127,18.19910120538483,0.0,0.0,0.0,11.317019400352734,19.75591017888637,0.17310468631897225,0.0,21.753965734441923,0.0,0.0,0.0,0.0,23,0,3,0,0,0,5,0,5,2,0,3,1,0,0,0,5,5.645400000000003,94.30640000000007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=C4)C=CC(=C25)[N+](=O)[O-]
+52,12.692488688376585,12.692488688376585,0.03212690014277286,-0.5427142384731676,0.7017759390993353,348.31,336.21400000000006,348.0633881039999,128,0,0.19781520858307775,-0.5071849785904818,0.5071849785904818,0.19781520858307775,0.6923076923076923,1.1153846153846154,1.5384615384615385,16.605546939535394,9.62243269542534,2.6377445496242338,-2.3794708271054277,2.61390257227374,-2.359165852835644,6.096914198528394,0.09404492591138466,3.5074195152714505,1.6334905726930093,1014.4656340307563,17.480244994153303,13.30092304475163,13.30092304475163,12.57538740046941,8.685022273494015,8.685022273494015,7.6516225830471845,7.6516225830471845,6.524357697075137,6.524357697075137,5.433272190671547,5.433272190671547,-2.7,3767641.98394847,13.496787382497176,3.844406826031942,1.2649742249841116,146.517480636581,19.68678069728151,35.91488921756102,11.566489892729878,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,12.13273413692322,34.386540103711205,11.835812092322787,11.126902983393991,29.275855065425148,11.566489892729878,0.0,0.0,0.0,36.25167764331599,0.0,57.64617722402841,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,46.195410233404495,9.473725907600098,0.0,54.8055954106484,24.26546827384644,0.0,0.0,0.0,99.66000000000001,12.207932775496605,19.802129157825057,0.0,47.10925842711708,11.126902983393991,22.253805966787983,12.13273413692322,0.0,12.13273413692322,0.0,9.473725907600098,11.317192460317461,0.0,25.38497737675317,20.72231234777862,4.049192176870751,-0.8573964894599815,6.694910241874528,-1.6445214474678778,0.0,0.0,0.3,26,2,6,3,2,5,2,0,2,6,2,6,0,0,2,2,7,1.6023999999999994,85.88260000000004,0,0,0,0,0,0,0,2,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,2,0,2,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C2C3=C1C4C5C(O5)C(=O)C6=C(C=CC(=C46)C3C7C(C2=O)O7)O)O
+53,5.999614897399288,5.999614897399288,0.4080326698580672,0.4080326698580672,0.4642380298910033,366.42499999999995,362.3929999999999,363.846024508,92,0,0.17124846897716714,-0.44941098236279386,0.44941098236279386,0.17124846897716714,0.6666666666666666,1.0555555555555556,1.5555555555555556,79.91873112542346,10.227342034541824,2.2136142664082947,-2.2112908276542216,2.492689654101405,-1.9881804714739402,9.103398523719036,0.35919287214938406,2.3072870858105214,2.115832067928514,546.7561620642521,12.861442840636293,8.637755549723138,12.491538926893206,8.541713895658194,4.881826603704685,6.8087182922897185,3.630228017536916,5.706165296933256,2.4131122141753285,4.332334265997719,1.5766372738782903,2.3599693546986145,-0.6100000000000001,14095.216807216475,12.425156598056079,4.494247868158743,2.053942333069794,126.4871029173319,9.473725907600098,0.0,22.99804733313562,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.802819670697545,15.929943897949348,28.738187789678854,15.067899941223978,9.473725907600098,50.732763568646895,0.0,0.0,0.0,0.0,0.0,43.80608773090283,0.0,22.99804733313562,9.473725907600098,0.0,22.99804733313562,50.732763568646895,0.0,0.0,0.0,0.0,28.738187789678854,15.067899941223978,0.0,0.0,18.46,0.0,0.0,0.0,0.0,38.065947274359594,4.472719515832414,0.0,24.26546827384644,0.0,15.929943897949348,44.27654557829765,12.099562162313486,21.18478460674393,0.0,1.3629922568307171,0.0,2.1320970332577485,6.637230607520786,0.0,0.0,0.0,0.0,18,0,2,0,1,1,2,0,2,2,0,6,0,0,0,0,3,6.307300000000001,75.76200000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,0,0,2,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Br
+54,13.295243824145565,13.295243824145565,0.03437384521709941,-1.4977671878936762,0.3321078409843014,483.47300000000024,458.27300000000025,483.15293137999987,184,0,0.19789615889213602,-0.5068486621705461,0.5068486621705461,0.19789615889213602,1.0571428571428572,1.6571428571428573,2.2285714285714286,16.689234677768503,9.706939450951733,2.4751558674422447,-2.409438429079497,2.5098079992832383,-2.529002127834719,6.301451577416414,-0.23751473190636638,2.815164036243862,1.6689135644764588,1272.0691807074036,25.23132184970986,18.85467538177197,18.85467538177197,16.530400307270334,11.253452931819295,11.253452931819295,9.39451446683817,9.39451446683817,7.172155383781116,7.172155383781116,5.131418209845529,5.131418209845529,-3.15,60710465.066241585,23.585302642149514,8.21366739899705,3.566507240584359,199.44373381707103,35.63350296412511,23.386235000681054,17.85651662206509,0.0,0.0,0.0,14.383611552215466,0.0,0.0,0.0,24.26546827384644,6.923737199690624,41.516270835566004,35.48064297578686,44.283447039178384,17.34973483909482,0.0,0.0,5.733667477162185,56.32705321343211,6.606881964512918,57.64617722402841,0.0,11.49902366656781,5.733667477162185,0.0,11.49902366656781,0.0,68.41961114018571,20.68908471459793,0.0,68.83913015161656,24.26546827384644,0.0,0.0,0.0,176.61,58.989609650626086,34.809721131578286,0.0,59.25005578347291,0.0,0.0,19.056471336613843,12.13273413692322,0.0,0.0,15.207393384762284,11.439913170910646,0.0,39.02200176390009,42.26497537588358,4.466953231886494,-2.7370371819271515,6.102523878911327,-4.736501091889334,1.0938375189910112,0.0,0.4,35,6,10,2,1,3,2,0,2,10,5,10,3,0,1,1,5,0.6317999999999998,119.19560000000003,0,2,2,0,0,0,0,2,0,0,3,3,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)C1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O)OC5CC(C(CO5)O)O)N
+55,12.58459341143865,12.58459341143865,0.0,-0.8191964810615608,0.12877741661499828,796.6380000000004,744.2220000000004,794.2141262040001,266,0,0.31555586610443015,-1.0,1.0,0.31555586610443015,0.875,1.4375,1.9583333333333333,79.90500141199742,9.938015222221582,2.5346102307348066,-2.4931129700247996,2.4377728664844316,-2.996009991698217,8.927011728199673,-0.9676489008328844,3.1766517203915754,3.2143161088494985e-07,1376.3340147443312,33.43214617357225,28.205393500309288,31.50446209251977,21.89814160008457,16.343202221061954,16.343202221061954,13.35510773076779,13.35510773076779,9.98868625235006,9.98868625235006,7.118473105380803,7.118473105380803,-2.669999999999999,9801342998.017288,41.50081076739569,18.917124181094625,10.663057097153194,305.2649682074638,57.05077024183082,29.27040793376141,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,16.981450852126283,42.46456947923127,68.14785597093531,44.336250795226185,37.88404282238229,56.5285188218963,22.950756140078134,0.0,5.316788604006331,0.0,95.16852185195177,20.199310353102682,89.48675929663032,0.0,17.248535499851716,22.298239456132613,0.0,17.248535499851716,16.981450852126283,86.45561317729285,15.95222176079788,0.0,75.16672499977659,72.79640482153933,0.0,0.0,0.0,139.48000000000002,12.021872433909696,30.327174158275348,0.0,75.93343167346532,30.233730385053452,34.872398709866644,31.040744451236847,12.13273413692322,49.38830667892189,26.21193498606477,4.736862953800049,6.9649296387134605,0.0,12.58459341143865,51.056964496942854,2.3710227765093395,-0.7718863866789887,22.42509323075749,4.300736964921668,6.70194119157458,2.3666046758209456,0.4864864864864865,48,6,9,0,2,2,3,0,3,8,6,11,11,0,2,2,5,2.4936000000000016,187.8420999999995,0,2,2,0,0,0,0,3,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,1,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O.Br.[Br-]
+56,12.98412030960333,12.98412030960333,0.0102120601326956,-0.04699759711934948,0.6588434731997667,449.55100000000033,418.3030000000003,449.23145647200005,174,0,0.25335590534443075,-0.4935300971223996,0.4935300971223996,0.25335590534443075,1.0303030303030303,1.7575757575757576,2.484848484848485,16.476839758537086,9.949188649963995,2.3326051034897826,-2.406087563437373,2.3214604649795,-2.499439119470151,5.970973796923245,-0.11972159675531169,2.8359166093445123,1.289140942945664,996.8515186038217,23.20853153444066,19.087533806240934,19.087533806240934,16.02487714325259,11.692520757496405,11.692520757496405,8.625183073897821,8.625183073897821,6.309946323196612,6.309946323196612,4.584047403070929,4.584047403070929,-3.349999999999999,33622445.82172554,22.830087662314828,10.510740982450166,5.5316850157914175,194.253665673708,19.853471019507335,5.749511833283905,0.0,11.814359458703011,5.907179729351506,0.0,14.383611552215466,0.0,0.0,0.0,18.19910120538483,61.57857332570908,50.27150663588287,6.606881964512918,19.120474506015512,23.40892546273808,0.0,10.216698334856808,0.0,45.069686143468644,31.14106091310112,59.65783953108687,0.0,5.749511833283905,14.953561288656857,5.687386274683562,5.749511833283905,0.0,54.90444093030359,16.009895991069655,0.0,48.528463858860476,48.53093654769288,0.0,0.0,0.0,78.95,0.0,14.383611552215466,0.0,23.763380017202476,43.97493613015756,31.3706727663876,12.487188691387619,12.13273413692322,40.13165480400901,11.383155672467941,4.736862953800049,5.674375457887779,0.0,40.377280706456744,2.7327138521712886,2.9006119240309642,0.8534917181804257,15.482984371909064,3.636394010413946,3.842147958949787,0.0,0.4230769230769231,33,1,7,0,2,2,2,0,2,4,1,7,7,0,1,1,4,3.175600000000002,126.41220000000006,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,2,1,0,0,0,1,0,0,0,0,0,0,3,0,1,1,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,CC(=O)NCCCOC1=CC=C(C=C1)C(=O)N2CCC(CC2)N3C(=O)CCC4=CC=CC=C43
+57,12.007737282954835,12.007737282954835,0.09516505930924501,-0.6859133198351277,0.2598475664508193,509.6000000000004,470.2880000000003,509.27371520800006,202,0,0.31710025933914276,-0.4908491142414558,0.4908491142414558,0.31710025933914276,1.1944444444444444,1.9444444444444444,2.638888888888889,16.748750429924627,10.107339529527483,2.3280901894519213,-2.2650473464919014,2.220882950550768,-2.473664065934679,5.737572939652991,-0.1578223046391697,3.237878142462914,1.2129897451955298,814.0272747584204,25.80490785161797,21.201548213623276,21.201548213623276,17.30446356951057,12.490211344159723,12.490211344159723,9.277958739231252,9.277958739231252,5.737321216778279,5.737321216778279,3.7580735540267645,3.7580735540267645,-2.44,101562912.24001132,28.136316458755363,14.337541679015876,10.274544031778312,211.89820312321146,44.324329102704084,31.171208537806343,5.7871111525705965,0.0,0.0,12.000419800289922,4.794537184071822,4.794537184071822,0.0,0.0,12.13273413692322,37.96448165092747,39.14460365248888,19.820645893538753,38.37991653198459,12.000419800289922,0.0,15.53348693886314,0.0,44.68416157330047,65.75819185212745,29.828919765543436,0.0,5.749511833283905,15.37044016181271,4.794537184071822,5.749511833283905,0.0,105.7600927061758,30.162810622198027,0.0,25.831747514004253,24.26546827384644,0.0,0.0,0.0,127.82000000000001,11.8910775403189,14.69560176298435,0.0,37.73897173999007,64.71476137931154,5.563451491696996,0.0,4.899909730850478,38.112942673227685,10.633577208012662,23.684314769000245,27.2312892014061,0.0,25.7173594983145,16.062610528869943,0.9881708611002062,-0.2689741644643757,7.310791534075042,-0.0863195118418999,8.128405385873814,0.0,0.68,36,3,11,0,2,2,1,0,1,9,3,11,13,0,2,2,3,0.6850000000000025,130.78820000000005,0,1,1,0,0,0,0,0,0,0,2,2,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,1,0,0,0,0,0,1,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,CC1(OCC(O1)COC(=O)CCC2=CC=C(C=C2)OCC(CNCCNC(=O)N3CCOCC3)O)C
+58,9.564814814814815,9.564814814814815,0.0,-1.5925925925925932,0.6482715653642471,395.31600000000003,379.188,395.080883472,90,0,4.0,-0.8478575705430669,4.0,0.8478575705430669,1.3333333333333333,1.6,1.6666666666666667,,,,,,,,,2.046005656034233,0.0,164.74039192983975,11.137828201504695,8.601450569723495,10.873658624815615,6.523274467653718,4.6834092310191515,4.6834092310191515,3.467021989342114,3.467021989342114,2.4312196573813116,2.4312196573813116,1.1755286660229631,1.1755286660229631,0.0383116883116883,695.6419230516392,17.433561795574512,9.277699458175883,7.007981239093457,104.47664703324492,26.474926928077604,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,13.08951281182515,37.70515892561373,0.0,5.969305287951849,0.0,36.07285903512435,5.969305287951849,0.0,0.0,11.835812092322787,25.869346833290944,13.08951281182515,11.46733495432437,0.0,0.0,10.213054789681411,0.0,0.0,0.0,25.162784487525304,25.85980424544294,11.835812092322787,19.765380445542643,0.0,0.0,11.46733495432437,0.0,110.78999999999999,12.073271675700152,15.007591973753234,0.0,21.06526706137112,24.92532490414794,6.923737199690624,12.841643245852019,0.0,0.0,0.0,11.46733495432437,0.0,0.0,9.275462962962962,18.84027777777778,14.020648148148148,-0.3935185185185186,0.0,0.8102777777777772,2.113518518518519,0.0,0.8888888888888888,15,2,5,1,0,1,0,0,0,3,0,6,3,1,0,1,1,-0.4003999999999998,49.06040000000003,1,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C(=O)[O-])[O-].C1CC(C1C[NH-])C[NH-].[Pt+4]
+59,6.0375,6.0375,0.3233541194255485,0.3233541194255485,0.515081472427221,300.399,297.375,297.867738496,78,0,0.07845416365211363,-0.08268959096903444,0.08268959096903444,0.07845416365211363,0.6,1.1333333333333333,1.8,35.50189672900755,10.11985563040478,2.1035205055848403,-2.0608914863393726,2.39051249270124,-1.7941175829769993,6.508746766088702,1.7357572678026982,2.186260635697149,2.9301292525563842,541.9894245385062,11.162772227887023,7.121873172615012,10.901517902707287,7.002907755397975,3.926961990091945,5.816784355138083,2.9738070027608674,4.951336329001142,2.01352968836286,4.012399634340919,1.294686318064376,2.3126764075515456,0.1500000000000002,2387.3966141812866,11.63001993693029,4.195402912267617,2.020910317838476,111.6293987856405,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.00469945116258,23.585325419849624,5.386224214464796,25.11316656870663,0.0,68.77714788009217,0.0,0.0,0.0,0.0,0.0,43.31226777409146,0.0,0.0,0.0,0.0,0.0,58.00469945116258,0.0,0.0,0.0,0.0,18.19910120538483,25.11316656870663,10.772448428929591,0.0,0.0,0.0,0.0,0.0,0.0,25.11316656870663,10.772448428929591,0.0,18.19910120538483,0.0,0.0,58.00469945116258,0.0,29.605040312421263,0.0,3.5433856135046637,0.0,0.0,5.073796296296297,0.0,0.0,0.0,0.0,15,0,0,0,0,0,2,0,2,0,0,5,0,0,0,0,2,6.1068,68.99800000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=C2C=C(C(=C(C2=CC(=C1Cl)Cl)Cl)Cl)Cl
+60,2.3402777777777777,2.3402777777777777,1.3220195578231295,1.3220195578231295,0.2473325144876158,252.31599999999997,240.21999999999994,252.093900384,92,0,-0.0025943303318437345,-0.06162863919838063,0.06162863919838063,0.0025943303318437345,0.55,1.25,2.1,14.177103292874415,9.932887340299008,2.144366912234618,-2.098967690047681,2.3992426653872383,-1.84467663077306,6.219127931259127,1.7548733598798025,2.9246065101286636,2.165810188407578,1035.8853209972094,13.10408352775558,10.928203230275512,10.928203230275512,9.915816237971965,6.970084679281462,6.970084679281462,5.454201435678006,5.454201435678006,4.36967532623289,4.36967532623289,3.4845258524338147,3.4845258524338147,-2.5999999999999988,127866.7212293353,10.21902349550179,3.486521567643158,1.1630091486510117,116.51084675778232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.68297676136064,55.57698240710599,0.0,0.0,0.0,44.46938550045654,0.0,0.0,0.0,0.0,0.0,71.7905736680101,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.126902983393991,60.6636706846161,0.0,44.46938550045654,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.44424827018277,0.0,0.0,72.81571089828387,0.0,0.0,0.0,0.0,8.123211451247167,2.720653817082389,0.0,21.980116213151923,4.509351851851852,0.0,0.0,0.0,20,0,0,1,0,1,4,0,4,0,0,0,0,0,0,0,5,5.6300000000000034,87.88800000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=C3C=CC4=C3C2=CC5=CC=CC=C45
+61,10.260017610498275,10.260017610498275,0.047995392863042996,-0.047995392863042996,0.4565998441610758,412.7020000000002,364.31800000000015,412.37051615599995,170,0,0.05430137345485591,-0.3931195254539208,0.3931195254539208,0.05430137345485591,1.0,1.7,2.4,16.265995160391217,9.474077239698435,2.5747573980937415,-2.5737003061778987,2.663444648870541,-2.4940765605995003,5.277037982995478,-0.04142157122054354,3.0561250556004267,1.5304414730455715,673.851064444354,21.681433796945207,20.662027587264774,20.662027587264774,14.20237970594668,13.266090482694262,13.266090482694262,12.464414930066685,12.464414930066685,10.74969806902872,10.74969806902872,8.676043428581712,8.676043428581712,-0.56,5568103.9889261415,22.627433577459144,8.416812456410552,3.6555280891270945,186.34933330464517,5.106527394840706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,65.34358804871464,110.04271786825741,0.0,6.103966387748303,5.106527394840706,0.0,0.0,0.0,52.25532326192331,105.43378419222614,0.0,23.80116485057091,0.0,0.0,0.0,0.0,0.0,0.0,11.210493782589008,0.0,52.25532326192331,99.32981780447784,23.80116485057091,0.0,0.0,0.0,20.23,0.0,5.106527394840706,0.0,6.103966387748303,22.665793031116348,42.431173476658984,44.94575136048208,0.0,5.573104530069267,59.77048351864538,0.0,0.0,0.0,0.0,10.260017610498275,2.7863512983629324,5.319827045812552,0.0,19.166932644807062,14.80020473385251,0.0,0.8620689655172413,30,1,1,4,0,4,0,0,0,1,1,1,5,3,0,3,4,7.8008000000000095,128.1228000000001,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
+62,10.726064814814814,10.726064814814814,0.10425925925925905,-0.934398148148148,0.5425977051591444,140.138,132.07399999999998,140.047344116,54,0,0.310595385449402,-0.48077940292822935,0.48077940292822935,0.310595385449402,1.7,2.3,2.5,16.36670878459951,10.054513801579343,2.312501193254829,-1.9955159882369047,2.256995229259751,-2.113852938497773,6.020779361600304,-0.13993813010854364,2.1385897905221576,2.756407759253011,204.8967589709295,7.723614639131599,5.462380789176953,5.462380789176953,4.625897657686228,3.0745604290538786,3.0745604290538786,2.3779134033809326,2.3779134033809326,1.7369574058363044,1.7369574058363044,1.0770723172084058,1.0770723172084058,-1.12,192.4730811469942,6.992612612612612,2.2483885652559694,0.9432831881428088,58.35074748077925,5.106527394840706,0.0,5.783244946364939,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,6.578935683598497,6.4208216229260096,11.993926152995277,5.917906046161393,14.69560176298435,11.75255023431679,0.0,0.0,5.917906046161393,12.841643245852019,0.0,12.152040213667764,0.0,0.0,0.0,0.0,0.0,0.0,16.859077629157497,9.589074368143644,5.917906046161393,12.841643245852019,12.152040213667764,0.0,0.0,0.0,54.370000000000005,11.887211334113243,9.589074368143644,0.0,11.356349476434207,12.841643245852019,0.0,0.0,0.0,0.0,6.578935683598497,5.106527394840706,0.0,0.0,21.070555555555554,8.48837962962963,0.25694444444444464,-1.656712962962963,0.0,0.7666666666666666,3.4074999999999998,0.0,0.42857142857142855,10,1,3,1,0,1,0,0,0,2,1,3,1,1,0,1,1,0.6063000000000001,34.50679999999999,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=C1C(CCC1=O)C(=O)O
+63,10.024587112622827,10.024587112622827,0.36689814814814814,-0.979583333333333,0.5385701261822676,133.14699999999996,122.05899999999998,133.073893212,54,0,0.3200589678609796,-0.48008534702609623,0.48008534702609623,0.3200589678609796,1.8888888888888888,2.4444444444444446,2.7777777777777777,16.461861916160025,10.227207172097428,2.086605710816781,-2.023927320034809,1.863597925450156,-2.3055175423752745,5.724471884354279,-0.13845680523354278,1.822759080813784,3.2659073992264416,94.2038970536883,7.276020881938894,5.332624277180031,5.332624277180031,4.180739212552622,2.6549111264325957,2.6549111264325957,1.7262051547045378,1.7262051547045378,0.9501769166385938,0.9501769166385938,0.36829336457628337,0.36829336457628337,-0.6100000000000001,80.20139955580649,8.390000000000002,4.286691532146363,3.931271989174561,53.60821126417535,15.577057825802939,6.041840829147961,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,0.0,6.4208216229260096,13.716679505790452,0.0,14.637927532712576,5.969305287951849,0.0,0.0,5.733667477162185,12.462662452073971,13.716679505790452,0.0,0.0,0.0,5.733667477162185,0.0,0.0,0.0,30.83435301773097,9.53140013787187,0.0,6.4208216229260096,0.0,0.0,0.0,0.0,72.55,12.011146117099809,4.794537184071822,0.0,0.0,13.027703587438928,0.0,7.109797541277533,0.0,0.0,4.736862953800049,10.84019487200289,4.619305555555556,0.0,10.024587112622827,8.22806783824641,5.123009259259259,-0.979583333333333,-0.787083333333334,0.36689814814814814,0.39629629629629637,1.5085024565381708,0.8,9,3,4,0,0,0,0,0,0,3,2,4,4,0,0,0,0,-0.5651999999999995,32.10419999999999,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COCCC(C(=O)O)N
+64,10.57175858309362,10.57175858309362,0.18048552862247869,-0.5120452523933767,0.5387764894370177,430.67300000000023,384.3050000000002,430.3446953319999,176,0,0.08041597115461004,-0.3904248473096229,0.3904248473096229,0.08041597115461004,0.8064516129032258,1.6129032258064515,2.3548387096774195,16.503129254088435,9.437620357083532,2.678153302726096,-2.615850172935923,2.7278363624489037,-2.5682121008485503,5.168178593262523,-0.16834620681959325,3.163817119417018,1.2604959236151092,713.0461317752391,21.75878406613483,20.35435276641206,20.35435276641206,14.6779415644681,13.678884694816642,13.678884694816642,13.809938770876842,13.809938770876842,12.639880713119911,12.639880713119911,11.113347140606296,11.113347140606296,-0.12,14634438.570159059,21.41576581917428,6.950425419978232,2.81209180811099,189.2597139292615,14.94991774348146,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.694948798762496,122.38144553734482,6.606881964512918,17.808983586480295,14.94991774348146,0.0,0.0,0.0,58.17322930808469,109.7121486145029,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.62892034067462,4.736862953800049,58.17322930808469,91.9031650280226,0.0,0.0,0.0,0.0,49.69,12.207932775496605,10.213054789681411,0.0,11.016041280380467,17.250802561719567,54.95596148733329,51.36657298340809,0.0,0.0,27.694948798762496,4.736862953800049,6.6757681968928,0.0,0.0,20.903661727559722,0.8959798984702039,6.205984927551172,0.0,11.366064152312036,11.035874430547397,0.0,1.0,31,2,3,5,1,6,0,0,0,3,2,3,0,5,1,6,6,5.4282000000000075,122.3486000000001,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CCC2(CC3CC4C5CCC6CC(C(CC6(C5CCC4(C3C2C)C)C)O)O)OC1
+65,12.563526077097507,12.563526077097507,0.40231764928193536,-0.4742998866213155,0.5807528411081273,276.291,264.19499999999994,276.078644244,102,0,0.2372254821684223,-0.46324921356484877,0.46324921356484877,0.2372254821684223,0.8095238095238095,1.5714285714285714,2.380952380952381,16.334831908219858,9.835414442913743,2.3512465205136,-2.1639959905798416,2.39464604828632,-2.2091924094673745,6.543141514220441,0.08149959018928114,2.8621375140320944,2.1973481770265093,944.496997417259,14.723250160202095,11.688846486529345,11.688846486529345,10.092224152875016,6.791450369065376,6.791450369065376,5.439242260056731,5.439242260056731,4.15940044264498,4.15940044264498,3.100459909633269,3.100459909633269,-2.6799999999999997,107667.88900285933,12.090571898243159,3.916459484571373,1.4298324093401447,120.74147262551777,4.417150937053347,5.760247418874442,0.0,11.566489892729878,0.0,0.0,9.589074368143644,0.0,0.0,0.0,24.26546827384644,41.81319288016644,11.126902983393991,11.826614487336052,14.006225305196992,22.33893832165947,0.0,0.0,0.0,13.847474399381248,0.0,58.84880430473509,0.0,11.323698910571437,0.0,0.0,0.0,0.0,11.566489892729878,0.0,13.847474399381248,31.842880334931625,41.01214927500045,0.0,22.09614733950103,0.0,47.28,11.566489892729878,9.589074368143644,0.0,0.0,28.014053385662425,16.335899920626588,6.263162995639057,6.923737199690624,37.255572541998674,0.0,4.417150937053347,5.538050359032502,0.0,24.943812358276645,1.8006306689342404,3.3598737087427573,-0.4106831065759631,9.628028916813639,1.5331221655328797,3.773831595909969,0.0,0.1111111111111111,21,0,3,1,0,1,2,1,3,3,0,3,0,0,0,0,4,4.095640000000003,79.78500000000001,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,5,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C
+66,11.699266555387585,11.699266555387585,0.024954648526076983,-1.4490221088435378,0.47375680104953466,300.226,292.16200000000003,300.03823597599995,110,0,0.3398154626492958,-0.47758063441386,0.47758063441386,0.3398154626492958,1.1818181818181819,1.9090909090909092,2.5454545454545454,16.370928764751405,10.055077858016675,2.247888844737809,-2.1090005142616954,2.301158867489276,-2.1689395186621883,6.035067169601461,0.06881487575642257,2.451031576049156,2.5472764092831333,975.0380951524257,16.016143379015546,10.861385294303457,10.861385294303457,10.396754605515328,6.025090256800306,6.025090256800306,4.48660776569151,4.48660776569151,3.153979732093585,3.153979732093585,2.167281056721681,2.167281056721681,-3.4200000000000004,88166.05682206419,13.557908864503734,4.552875381409919,1.854899843130126,121.31646027271661,20.363873203896944,16.77408020416172,11.343267560516685,5.428790391900541,0.0,11.938610575903699,4.794537184071822,14.573052889090853,0.0,0.0,6.06636706846161,12.13273413692322,6.06636706846161,11.250837766380558,24.2192800948784,28.72571770984576,0.0,4.9839785209472085,0.0,0.0,5.733667477162185,45.61569883321279,0.0,11.454175413722904,11.162457869062726,5.687386274683562,0.0,0.0,27.135643886532314,0.0,0.0,20.715977351537635,33.47715639497161,0.0,22.553896272981408,0.0,143.72,28.618238734184793,19.49013894705617,0.0,28.117347764678403,0.0,6.06636706846161,18.19910120538483,0.0,0.0,4.9839785209472085,15.257345809056238,5.418935185185184,0.0,38.29114019064416,18.381228636516333,3.5820728353069624,-2.7642251406735534,5.257514959687579,0.0,0.0,0.0,0.0,22,4,8,1,1,2,1,0,1,6,3,8,2,0,0,0,3,1.2714000000000003,75.23200000000003,0,0,0,1,2,1,0,0,2,2,2,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C(=O)O)N)C(=O)O
+67,14.177024231505428,14.177024231505428,0.07551087213785612,-2.012673392199231,0.2619412089189918,775.9740000000002,706.4220000000003,775.4718058880001,314,0,0.3111884202841701,-0.45893658117068553,0.45893658117068553,0.3111884202841701,0.9074074074074074,1.5185185185185186,2.0555555555555554,16.723181823723596,9.736699091379817,2.5368216643299366,-2.4903382923683783,2.4076830666049087,-2.613266622906243,5.833007731109022,-0.31845098997030413,3.0815250533590266,2.2334641799074437,1277.602835255274,41.24782970765491,34.807232044729005,34.807232044729005,24.81936564573927,19.379869126879168,19.379869126879168,17.05530987436762,17.05530987436762,12.098001627281198,12.098001627281198,8.71302646385573,8.71302646385573,-1.7900000000000003,99653728006.47568,46.5912572946198,18.20572103889597,10.194645702957924,320.8057094999798,58.484059986813634,23.592228532845233,18.684019846418728,0.0,0.0,11.938610575903699,14.383611552215466,0.0,0.0,0.0,27.694948798762496,74.90023203227614,38.20807450237835,53.68168043601823,67.96776180817862,17.72185552226864,0.0,4.899909730850478,23.671624184645573,186.10117351105683,21.205141506631914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,148.50979416186968,47.541652228815806,23.671624184645573,101.84439568830088,0.0,0.0,0.0,0.0,199.98,113.50445031277381,34.809721131578286,0.0,31.40827208567429,6.4208216229260096,0.0,34.804746340040026,41.54242319814374,25.918990895895483,0.0,33.15804067660034,43.323048485095775,0.0,42.42660817175383,46.46240191065435,-4.918637117629169,-5.677177323421458,-0.3201436861914926,-9.795466730216361,17.564276962958388,5.185089326996136,0.9230769230769231,54,4,15,0,3,3,0,0,0,15,4,15,8,0,3,3,3,2.3564000000000047,195.80519999999933,0,4,2,0,0,0,0,0,0,0,3,3,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,7,0,0,0,0,0,0,0,0,0,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)C)(C)O)C)C)O)(C)O
+68,11.806374109446349,11.806374109446349,0.008813775510204458,-0.3463869992441422,0.723308382154104,304.43,276.20599999999996,304.20384475599997,122,0,0.15519731772699957,-0.39277330512555636,0.39277330512555636,0.15519731772699957,1.1363636363636365,1.9090909090909092,2.6818181818181817,16.275308068443195,9.462777274398958,2.6125099104282636,-2.589742000119254,2.646346260127705,-2.5670443493849673,5.912501123471701,-0.14173872589729603,2.7463930794085396,1.7394018860167315,538.7983854216602,15.698306133819765,13.71652456490737,13.71652456490737,10.359844450845582,8.961104321928866,8.961104321928866,8.758600443343694,8.758600443343694,7.843232820839554,7.843232820839554,6.661035111232207,6.661035111232207,-0.6700000000000002,121544.37212230432,14.892972749843779,4.67029853756103,1.7843914487227257,132.34527104510312,10.213054789681411,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,19.420578929450514,73.18464892166767,6.4208216229260096,12.207932775496605,15.007591973753234,5.783244946364939,0.0,0.0,28.583699077277743,71.00115853535992,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,28.204232511542955,4.794537184071822,28.583699077277743,58.79322575986332,11.64912463690315,0.0,0.0,0.0,57.53,0.0,15.007591973753234,0.0,34.7390647068165,18.256633715248796,38.524929737556064,5.573104530069267,0.0,6.076020106833881,13.847474399381248,0.0,0.0,0.0,11.806374109446349,21.437067563519133,1.1662183878180903,1.5643345169858067,0.0,7.5615021101033,4.46450331212732,0.0,0.8421052631578947,22,2,3,4,0,4,0,0,0,3,2,3,0,3,0,3,4,2.850000000000002,84.10660000000004,0,2,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4O)C)O
+69,9.553611111111111,9.553611111111111,0.3202469135802468,-1.2570370370370372,0.702606427782716,390.86700000000013,367.6830000000001,390.1346348959999,144,0,0.32806586375914176,-0.4780707501605797,0.4780707501605797,0.32806586375914176,1.0740740740740742,1.6666666666666667,2.111111111111111,35.495691717831555,9.91662373514373,2.149664079985787,-2.191251123660151,2.271032343626313,-2.1665496708074157,6.300918315083184,-0.1337143957697089,2.6268956126890317,3.8723681588532514e-07,730.3368450633944,20.233840039752504,15.248381959395768,16.004310905414222,12.790601455632679,8.243229268799508,8.621193741808735,5.9604998564338985,6.396935636905884,3.5506406641865986,3.802616979526084,2.2923673985981092,2.418355556267852,-2.7,617845.8481044603,22.341152263374486,11.827064683726485,9.532935638341046,163.28346405898654,15.11296452053189,0.0,0.0,0.0,0.0,11.938610575903699,4.9839785209472085,9.589074368143644,0.0,0.0,29.800041095617345,56.8898417597364,34.98335114003202,0.0,19.802129157825057,23.539550466136212,0.0,9.883888251797686,0.0,12.338727669087403,20.640100371266954,77.09346606479889,0.0,0.0,0.0,0.0,0.0,11.600939890232516,52.67565398864975,9.589074368143644,0.0,23.59610715563286,60.813453264512106,5.022633313741326,0.0,0.0,90.73,11.938610575903699,9.589074368143644,0.0,0.0,18.069946259829155,23.682139337428374,5.563451491696996,0.0,30.462311845459517,42.1783334225369,21.813994679913925,0.0,5.966028255437977,25.81180207371014,16.398639298311917,2.385761526832956,-2.193827160493827,14.17050645978556,4.01807947355897,1.0316144652305366,4.189173385403544,0.25,27,2,6,0,0,0,1,1,2,4,2,7,7,0,0,0,2,3.5304,105.1146000000001,2,0,0,0,0,1,0,0,2,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O
+70,11.622898846266903,11.622898846266903,0.09696286848072555,-0.9498785903250193,0.4381495846905991,324.3730000000001,300.18100000000004,324.157288488,128,0,0.3025192575727155,-0.45895616018741836,0.45895616018741836,0.3025192575727155,1.5217391304347827,2.217391304347826,2.782608695652174,16.650317745971705,9.511049330074288,2.8494626537778482,-2.573618156416514,2.7129272953547794,-2.6601156329562987,5.662888710678718,-0.22904555770368418,3.2763290731964045,1.8843428947240073,581.632666564821,16.62095586463014,13.74259882354969,13.74259882354969,10.821151524016294,8.2514951079935,8.2514951079935,7.705696735441087,7.705696735441087,6.831994106627151,6.831994106627151,5.395454548406347,5.395454548406347,-0.95,260094.65980476976,15.570312668077019,4.565985652639006,1.6021924997417634,134.9560225048305,24.423643651081555,23.912949974228596,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,18.572861836593773,19.765380445542643,12.338727669087405,24.73272078617092,29.218180835153376,5.969305287951849,0.0,0.0,10.82998093879356,63.629771206900784,13.213763929025836,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,59.41304036863598,19.005126045471968,10.82998093879356,33.61285484492389,11.64912463690315,0.0,0.0,0.0,88.52,40.712236200974,15.007591973753234,0.0,12.71084835226122,6.606881964512918,12.841643245852019,12.496841729759891,0.0,19.92349450621513,0.0,14.210588861400147,17.55206301965231,0.0,11.622898846266903,21.146867913832203,-0.7774900268749465,-0.43907696103132543,0.0,1.0772595427059692,5.734144332115562,0.0,0.8235294117647058,23,2,6,2,2,4,0,0,0,6,2,6,2,1,2,3,4,0.5540999999999996,79.52160000000003,0,2,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO
+71,13.243262471655331,13.243262471655331,0.006394531578063578,-0.853450136999244,0.45035137882636944,482.5730000000003,448.30100000000033,482.2304534279999,188,0,0.33852833188695747,-0.47218928970768104,0.47218928970768104,0.33852833188695747,1.0857142857142856,1.8285714285714285,2.4857142857142858,16.673436355992216,9.354799650013911,2.8800655170548204,-2.6818462334637525,2.7936705592314923,-2.7231772509684973,5.954948627478385,-0.2512931676903778,3.350508465405967,1.552630500067008,1150.0215795894737,25.1814337969452,21.252561068702946,21.252561068702946,16.336860187065987,12.650997851753269,12.650997851753269,12.570231397160324,12.570231397160324,10.841918003386276,10.841918003386276,9.200602392879015,9.200602392879015,-2.4099999999999997,73298782.20344986,23.01648290551201,6.666387432572539,2.480812699737125,205.09078631791397,18.627739798453494,17.808983586480295,11.887211334113243,0.0,0.0,11.938610575903699,9.589074368143644,4.794537184071822,0.0,0.0,40.694706105287,48.655654605793096,28.73216009957796,12.526325991278114,33.01135135066896,17.72185552226864,0.0,0.0,33.495773969909905,84.71783804115034,0.0,36.308184765104485,0.0,0.0,0.0,0.0,0.0,0.0,35.53083910874893,28.59420041361561,33.495773969909905,72.47230594636706,35.16188421046083,0.0,0.0,0.0,95.34,40.15792138241893,14.383611552215466,0.0,34.9726580839882,6.4208216229260096,18.405094737549014,6.923737199690624,18.602346098111994,19.913841467842857,26.847231705905752,18.627739798453494,23.954464949001245,0.0,38.622830017025976,0.0,-2.1469565888606734,-0.603354685755026,1.8410671713397633,7.456665462248004,11.958617008334045,0.0,0.6785714285714286,35,0,7,3,2,5,0,1,1,7,0,7,2,2,2,4,6,4.560700000000004,123.77900000000005,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,3,0,0,1,2,3,1,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C
+72,10.296980285692484,10.296980285692484,0.26193576388888884,-0.6907993506670247,0.4039166849136463,288.49699999999996,256.241,288.212301264,114,0,0.312951030548441,-0.4806229551352262,0.4806229551352262,0.312951030548441,0.7894736842105263,1.2105263157894737,1.631578947368421,32.16649157414015,10.055379162428013,1.965717314785956,-2.0231255176775225,2.1258696268627486,-1.9810621876874244,7.994183412365154,-0.13343193073096846,2.3862588912203004,2.931237274494918,195.18795451213606,14.183951986987843,12.663205113039353,13.47970169396708,9.270055610029663,8.065741383951357,9.220441922330608,5.335411697510632,6.440583413033171,3.367765885339722,4.396190874832616,2.2045933996757956,2.931799683687926,-0.18000000000000005,13787.803873470895,18.82,15.876116722783387,17.82,123.29224862138372,5.106527394840706,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,11.761884949391115,0.0,77.55277505187675,12.1736752296728,0.0,5.752853606746789,9.901064578912528,17.731190237342965,0.0,0.0,0.0,83.97359667480276,11.505707213493578,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,22.58153989628613,4.794537184071822,0.0,83.97359667480276,0.0,0.0,0.0,0.0,37.3,5.969305287951849,4.794537184071822,0.0,5.752853606746789,0.0,5.752853606746789,77.04985947511214,11.761884949391115,0.0,6.923737199690624,5.106527394840706,0.0,1.5431097241112917,10.296980285692484,8.483864902659732,0.0,0.5748353928137009,0.0,16.33714228472207,2.26406741000072,0.0,0.9375,19,1,2,0,0,0,0,0,0,2,1,3,15,0,0,0,0,5.505300000000005,86.03880000000007,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,12,0,CCCCCCCCCCCCCCSCC(=O)O
+73,2.1944444444444446,2.1944444444444446,0.0,0.0,0.40890850576077403,512.226,504.162,515.920407556,26,0,,,,,0.8,0.8,0.8,,,,,,,,,1.5,-1.333333328888889e-08,7.609640474436813,4.0,3.914213562373095,17.007749857344173,2.0,1.414213562373095,12.409673645990857,0.0,0.0,0.0,0.0,0.0,0.0,2.3896103896103895,6.0,15.657353115705414,32.50385897184101,21.561160484128347,76.88654063942258,0.0,0.0,0.0,0.0,0.0,78.17688005090928,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.24321960638758,17.068678152405656,0.0,0.0,0.0,8.864982292116046,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,52.24321960638758,0.0,0.0,0.0,8.864982292116046,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,52.24321960638758,0.0,0.0,0.0,8.864982292116046,0.0,4.388888888888889,2.055555555555556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0.2464,20.272,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[Hg].C[Hg].[SeH2]
+74,10.00092970521542,10.00092970521542,0.1570370370370373,0.1570370370370373,0.4824098727035497,153.14499999999998,146.089,153.065059844,58,0,0.21121391300993264,-0.3817989831590458,0.3817989831590458,0.21121391300993264,1.3636363636363635,1.9090909090909092,2.3636363636363638,16.1386110229704,10.421961142994402,2.0256787616511356,-2.0268031844528593,2.1851209203715367,-2.0572742792081664,5.838363810572234,-0.10495909353059647,1.9724136124843052,3.089661173969222,253.32532913285405,8.267584713501616,5.612076558222283,5.612076558222283,5.253218857624056,2.815339039174235,2.815339039174235,1.781338463172204,1.781338463172204,1.1091857619525693,1.1091857619525693,0.6203936618911505,0.6203936618911505,-1.85,313.6137643850045,7.259289617486338,2.8223907263459167,1.3430202921282226,62.626806873463835,16.784123558330702,12.014706349448105,11.635725555670057,6.410095306116121,0.0,0.0,4.794537184071822,9.967957041894417,0.0,0.0,0.0,0.0,0.0,0.0,4.794537184071822,23.733207136469737,0.0,9.967957041894417,0.0,0.0,16.784123558330702,6.3273200747645415,0.0,0.0,16.784123558330702,17.323111830353618,0.0,0.0,16.378052348010538,4.794537184071822,0.0,0.0,6.3273200747645415,0.0,0.0,0.0,106.92,0.0,4.794537184071822,0.0,17.323111830353618,6.410095306116121,0.0,6.3273200747645415,0.0,0.0,15.284745645900749,11.46733495432437,0.0,0.0,17.248614890400603,2.2885185185185186,10.962222222222222,0.3140740740740746,0.0,1.6865702947845804,0.0,0.0,0.0,11,5,6,0,0,0,0,1,1,5,3,6,2,0,0,0,1,-0.7907000000000002,40.54349999999999,0,0,0,2,0,2,0,0,0,0,1,1,0,0,0,2,1,2,0,0,0,0,0,0,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=NC(=C(C(=N1)N)NC=O)N
+75,9.0,9.0,0.0,-2.5051020408163263,0.46711817146728934,426.16099999999994,414.065,426.104005544,80,0,,,,,0.9230769230769231,0.9230769230769231,0.9230769230769231,,,,,,,,,1.5996017527145816,-2.3111111038600823e-08,128.22301638775744,9.8618073195658,7.027420352855368,11.191109879399775,4.87831517751085,2.263710176427684,5.663348438895776,1.1213694051322096,1.8153176595562779,0.0,0.0,0.0,0.0,-0.4880519480519481,76.78088413029991,29.38444030674869,29.998074437178968,4372.760180313453,88.77878398116994,21.165438461444136,0.0,0.0,0.0,11.938610575903699,32.289798826318524,9.589074368143644,0.0,0.0,0.0,0.0,0.0,13.847474399381248,0.0,63.0443116559063,11.938610575903699,0.0,0.0,0.0,13.847474399381248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.104049037347835,14.060386398671108,27.81848679579106,13.847474399381248,0.0,0.0,0.0,0.0,171.73999999999998,39.757097371694755,0.0,0.0,10.952383671762727,0.0,13.847474399381248,0.0,0.0,0.0,0.0,24.27344118835252,17.168367346938776,-2.5051020408163263,18.0,14.833333333333332,0.0,-1.6666666666666665,0.0,0.0,2.1666666666666665,0.0,0.5,13,6,8,0,0,0,0,0,0,4,2,9,0,0,0,0,0,-1.7052,35.22019999999999,2,0,0,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)O.CC(=O)O.O.O.O=[U]=O
+76,13.792990677752583,13.792990677752583,0.1575713340891911,-1.7676718395691609,0.2815147492962342,365.4260000000001,338.2100000000001,365.18383758399995,144,0,0.3379364044694632,-0.7970136979419393,0.7970136979419393,0.3379364044694632,1.4230769230769231,2.1153846153846154,2.769230769230769,16.56656790942768,9.848735474012589,2.5780584404693156,-2.4945816557251974,2.433362768149191,-2.6884043514709117,5.887202083012893,-1.0059511956979574,2.980743001931589,2.0064189418195064,696.1429147366105,19.328062645816686,15.780603626010475,15.780603626010475,12.058532855829325,9.063133573520219,9.063133573520219,8.053247036919007,8.053247036919007,6.441618653454323,6.441618653454323,4.194103370523085,4.194103370523085,-1.7,523555.5853172759,19.072455868958638,6.180019627818168,2.6066815414462723,153.01991688230436,24.169811554976135,6.606881964512918,11.70501719873199,0.0,0.0,11.938610575903699,0.0,9.589074368143644,0.0,0.0,12.999757306524504,32.262222175302526,17.567030683064544,25.862170388472595,33.75888592311977,11.938610575903699,0.0,0.0,5.917906046161393,51.04285763762613,26.744066759015258,23.2982492738063,0.0,0.0,5.106527394840706,0.0,0.0,0.0,65.70223838015653,19.06280027574374,5.917906046161393,33.61285484492389,23.2982492738063,0.0,0.0,0.0,95.89,35.286519414767334,19.802129157825057,0.0,17.51073444513355,30.656543494889696,0.0,6.923737199690624,25.99951461304901,7.04767198267719,0.0,9.473725907600098,11.152636920508945,0.0,25.11671768707483,24.40434712773998,-2.6705102040816326,-1.8834002844965148,0.0,3.2108869913706224,5.662549445704206,1.8401056495128916,0.6842105263157895,26,1,7,0,3,3,0,0,0,6,1,7,0,0,2,2,3,0.025400000000001033,90.35020000000004,0,1,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)[O-])C)(C)O)C
+77,12.696542186318972,12.696542186318972,0.12840474615772246,-1.7472636763038545,0.28312403924147556,366.4340000000001,338.2100000000001,366.1911140360899,144,0,0.337939005693489,-0.45866225375063413,0.45866225375063413,0.337939005693489,1.3461538461538463,2.0384615384615383,2.6923076923076925,16.56656790942768,9.848735474012589,2.649607098537605,-2.400616024737915,2.4529504892888814,-2.608619721209165,5.887267940824638,-0.9549377608722915,2.980743001931589,2.0064189418195064,696.1429147366105,19.328062645816686,15.81956893104657,15.81956893104657,12.058532855829325,9.082616226038267,9.082616226038267,8.082949584936324,8.082949584936324,6.4877116519151405,6.4877116519151405,4.2167260219031775,4.2167260219031775,-1.7,523555.5853172759,19.072455868958638,6.180019627818168,2.6066815414462723,153.01991688230436,19.68678069728151,13.151638370425493,11.70501719873199,0.0,5.724985593970254,11.938610575903699,4.483030857694624,9.589074368143644,0.0,0.0,12.999757306524504,32.262222175302526,11.993926152995277,19.165532918659032,33.75888592311977,11.938610575903699,0.0,0.0,5.917906046161393,51.04285763762613,26.744066759015258,23.2982492738063,0.0,0.0,0.0,0.0,0.0,0.0,70.80876577499724,19.06280027574374,5.917906046161393,33.61285484492389,23.2982492738063,0.0,0.0,0.0,93.06,35.286519414767334,19.802129157825057,0.0,13.027703587438928,35.13957435258432,0.0,6.923737199690624,19.92349450621513,13.12369208951107,0.0,9.473725907600098,11.366248031620055,0.0,25.164903628117912,22.079327128999747,-2.2612131519274374,-1.799997506718737,0.0,3.487814429012345,5.893645124716553,1.9026056495128916,0.6842105263157895,26,2,7,0,3,3,0,0,0,6,2,7,0,0,2,2,3,0.6573999999999995,92.56900000000003,0,2,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)O)C
+78,8.70138888888889,8.70138888888889,0.0,-0.06944444444444464,0.2288452249417894,155.87500000000003,145.795,156.04172734,56,0,,,,,1.1111111111111112,1.2222222222222223,1.2222222222222223,,,,,,,,,1.370950594454669,-4.499999964e-09,22.87784055857758,3.414213562373095,3.84106044561731,3.84106044561731,1.914213562373095,0.6539787066260871,0.6539787066260871,0.20163430020388368,0.20163430020388368,0.043033148291193535,0.043033148291193535,0.0,0.0,0.46493506493506487,6.854752972273345,56.49040658704505,77.63628286490417,164.8599698971869,73.74744398119608,21.904767343525453,0.0,0.0,0.0,0.0,51.67707948042185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.67175545189988,36.910091372047425,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.07209410986965,9.50975271407766,0.0,0.0,0.0,0.0,0.0,0.0,172.53,0.0,0.0,0.0,58.81485871557288,0.0,0.0,0.0,0.0,0.0,4.805066133481409,9.96192197489302,8.70138888888889,0.0,2.861111111111111,7.006944444444445,0.0,0.0,0.0,0.0,0.0,-0.06944444444444464,0.0,9,9,7,0,0,0,0,0,0,3,1,9,1,0,0,0,0,-4.5066,31.758499999999994,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,B(=O)OO.O.O.O.O.[NaH]
+79,8.70138888888889,8.70138888888889,0.06944444444444464,-0.06944444444444464,0.25038504116007326,59.81700000000001,58.809000000000005,60.001874292,22,0,,,,,2.0,2.25,2.25,,,,,,,,,1.370950594454669,2.2968352619191394,17.24511249783653,3.414213562373095,1.8410604456173099,1.8410604456173099,1.914213562373095,0.6539787066260871,0.6539787066260871,0.20163430020388368,0.20163430020388368,0.043033148291193535,0.043033148291193535,0.0,0.0,-0.37506493506493516,6.854752972273345,3.6249350649350647,2.624935064935064,1.6249350649350638,23.411030644826628,0.0,0.0,0.0,0.0,0.0,22.119793447813922,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.766988108374427,7.352805339439494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.610040733736263,9.50975271407766,0.0,0.0,0.0,0.0,0.0,0.0,46.53,0.0,0.0,0.0,7.352805339439494,0.0,0.0,0.0,0.0,0.0,4.805066133481409,9.96192197489302,8.70138888888889,0.0,2.861111111111111,7.006944444444445,0.0,0.0,0.0,0.0,0.0,-0.06944444444444464,0.0,4,1,3,0,0,0,0,0,0,3,1,4,1,0,0,0,0,-0.5593000000000001,10.1543,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,B(=O)OO
+80,13.033854998049623,13.033854998049623,0.05628802910052899,-0.6970901832955407,0.6403602689595368,417.5490000000001,386.30100000000016,417.230393852,162,0,0.19276698970486092,-0.35767312175783417,0.35767312175783417,0.19276698970486092,1.064516129032258,1.8709677419354838,2.7096774193548385,16.76205642833835,9.440166594742262,2.694325895615142,-2.6137206751080946,2.6988173420670623,-2.5982909772174447,5.9668563181765375,-0.20505495566376075,3.3092754260551853,1.39488094369914,1190.3030837532908,21.38854057813175,18.879080930841337,18.879080930841337,14.695890756899223,11.935680095847973,11.935680095847973,11.633298396456846,11.633298396456846,10.071719627183517,10.071719627183517,8.379473988548517,8.379473988548517,-1.9099999999999997,20031222.854785044,18.64148317468227,5.347200016777477,1.947333076235442,182.92598200500913,14.457704428547306,5.601050810983688,17.674322486683838,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,32.046575604766076,80.0605066498666,28.432665019252305,0.0,14.268263091671919,16.686169878445998,0.0,4.9839785209472085,17.250802561719567,82.7061757340919,0.0,47.17197239729504,0.0,0.0,0.0,0.0,0.0,0.0,28.259351818614732,26.10407518399471,17.250802561719567,64.63561477701198,35.91459291074959,0.0,10.902924932081056,0.0,51.32,17.492128351302586,4.794537184071822,0.0,16.6132258851585,11.835812092322787,31.256391021773304,28.581126041552523,0.0,19.92349450621513,43.0969211941749,9.473725907600098,12.995560626275815,0.0,16.884578285821522,1.3885790900701167,4.888973821067301,0.33456656067564206,8.747107443439063,6.780649744976042,8.979984427674498,0.0,0.5925925925925926,31,1,4,3,2,5,1,1,2,3,1,4,0,2,1,3,7,5.207400000000005,118.76770000000005,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,9,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(C2C(=O)C=C3C4CCC5CC6=C(C5(C4(CCC3(O2)O1)C)C)NC7=CC=CC=C67)C
+81,4.949313744016125,4.949313744016125,0.0,0.0,0.1983592454150127,577.9260000000002,561.7980000000003,576.0789347120001,186,0,2.0,-0.357099588099493,2.0,0.357099588099493,0.3170731707317073,0.5609756097560976,0.8292682926829268,,,,,,,,,3.728016801586193,2.559996034850704e-06,2033.891096963134,26.208167055511147,21.522419852220224,24.489547685208446,19.797958971132708,12.887109840758166,12.887109840758166,9.665616700930585,9.665616700930585,7.329911680208711,7.329911680208711,5.458478096095496,5.458478096095496,-5.136623376623375,6223817164.278431,23.725605872952357,8.942384911253493,3.558543364411788,244.96402460123755,29.90387112568325,0.0,0.0,0.0,0.0,19.477968898871303,0.0,9.967957041894417,0.0,0.0,97.06187309538579,21.544896857859182,44.842514849858894,23.297617991999708,19.477968898871303,44.1336057409301,0.0,39.87182816757767,0.0,0.0,0.0,97.06187309538579,0.0,45.55142395878769,9.967957041894417,0.0,0.0,0.0,29.90387112568325,19.477968898871303,0.0,0.0,97.06187309538579,0.0,89.68502969971779,0.0,105.53999999999999,0.0,0.0,0.0,19.477968898871303,45.88632687507062,43.798702824647165,0.0,0.0,97.06187309538579,0.0,39.87182816757767,0.0,0.0,39.27325520025375,3.573421456022466,5.781540074350321,2.208118618327854,31.830331317712275,0.0,0.0,0.0,0.0,41,0,8,0,2,2,4,3,7,6,0,9,0,0,0,0,9,6.124900000000005,153.99199999999976,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.[Zn+2]
+82,11.6103723376566,11.6103723376566,0.09427869751865225,-0.9463349000526236,0.12398270806875254,654.7200000000003,616.4160000000004,654.2689641760002,250,0,0.3031793442468477,-0.48122192577327993,0.48122192577327993,0.3031793442468477,0.5,0.8541666666666666,1.2708333333333333,16.374124842436018,9.984750310419585,2.227215304975023,-2.0364153283351487,2.3774975024817455,-1.981953654919896,5.961889720043538,-0.13750455020033167,3.65907218578516,1.9102114021793892,2097.534339941114,34.860713882777276,27.282530061106073,27.282530061106073,22.726162201408226,15.743179164432243,15.743179164432243,12.235786984769259,12.235786984769259,9.155880176015318,9.155880176015318,6.41868334265165,6.41868334265165,-5.5200000000000005,27922726502.90729,33.832163016462204,13.68320912800308,7.068300791318367,275.467246791811,30.394066621257238,0.0,0.0,0.0,0.0,23.877221151807397,19.178148736287287,9.967957041894417,0.0,0.0,0.0,122.18992765137804,47.75008936216909,22.775711979393844,39.60425831565011,68.2364421425495,0.0,19.935914083788834,0.0,79.06152178217059,0.0,69.29498622002826,0.0,0.0,0.0,0.0,0.0,0.0,64.23924481495905,32.01979198213931,13.847474399381248,97.40192208311915,24.26546827384644,0.0,44.35922099074211,0.0,206.55999999999997,23.877221151807397,39.60425831565011,0.0,51.36657298340809,44.84251484985889,44.54622408706505,0.0,0.0,51.960417072608934,9.967957041894417,9.967957041894417,0.0,0.0,63.10954553617174,37.99919186260725,11.442266674004662,-3.761909981712411,7.404084097520244,0.5782851922652041,7.561869952476638,0.0,0.3333333333333333,48,6,12,0,2,2,0,3,3,6,6,12,12,0,0,0,5,6.557040000000004,181.10459999999972,4,0,0,0,0,4,2,0,4,4,4,0,0,0,0,2,2,0,0,0,0,2,0,0,0,0,4,0,0,0,4,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O
+83,13.240837147760848,13.240837147760848,0.12279635039149794,-0.7540072696388951,0.31013843702999133,530.6140000000003,492.3100000000004,530.2515827959999,208,0,0.3378458371493449,-0.46294664787721584,0.46294664787721584,0.3378458371493449,1.105263157894737,1.894736842105263,2.6315789473684212,16.660158154367444,9.510637682167365,2.8273583806436666,-2.578480464110758,2.7170901735488013,-2.6644231068841338,5.822736616667012,-0.23277264116182345,3.770842393011158,1.353040458907866,1089.6069307825858,26.924074484064487,22.51380034860258,22.51380034860258,18.044914961047773,13.70982021214818,13.70982021214818,12.244523344920553,12.244523344920553,10.075156264176034,10.075156264176034,7.372814357599313,7.372814357599313,-2.0399999999999996,514030978.32397205,26.196461639404298,8.99240580156987,3.8445413357774223,222.65238354253125,33.527705117641,30.016916361976897,6.103966387748303,0.0,0.0,11.938610575903699,0.0,9.589074368143644,0.0,0.0,36.800922157095414,33.61285484492389,24.33265382208268,36.940653561667524,43.11677948578464,11.938610575903699,0.0,0.0,10.82998093879356,101.20413523892371,19.820645893538753,35.953205064238674,0.0,0.0,0.0,0.0,0.0,0.0,84.69168381274034,38.010252090943936,10.82998093879356,53.37823529046652,35.953205064238674,0.0,0.0,0.0,116.35000000000001,58.38655868765783,14.69560176298435,0.0,25.42169670452244,19.448525210364938,12.841643245852019,11.64912463690315,25.151797520192268,6.923737199690624,19.92349450621513,28.421177722800294,36.582966988590805,0.0,26.20927246356404,10.094931823041179,-1.2549536076837755,-0.8757566528422411,0.0,8.08098995259508,8.662549032734905,0.0,0.7241379310344828,38,1,9,2,4,6,0,0,0,9,1,9,1,1,3,4,6,2.5539000000000005,133.9268,0,1,1,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,1,0,0,2,2,6,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC2C3(CC1)COC(=O)C4C(O4)(CCOC(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O)C
+84,0.0,0.0,0.0,0.0,0.49635713952262767,183.84,183.84,183.9509312,6,0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.4082482904638631,3.34165627596057,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6883116883116884,0.0,1.6883116883116884,0.14114187699093347,2.4996324430286685,21.756565851685,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.06526706137112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-0.0025,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[W]
+85,0.0,0.0,0.0,0.0,0.4859478259255691,211.016,209.0,210.998080464,8,0,,,,,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.5,4.387482193696061,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.8961038961038961,0.0,1.8961038961038958,0.012045925089403359,1.3598720120459251,26.959194082477072,0.0,0.0,0.0,0.0,0.0,26.566028360189108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.566028360189108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.566028360189108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.566028360189108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-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,[PoH2]
+86,0.0,0.0,0.0,0.0,0.4559562593475111,150.36,150.36,151.9197324,6,0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.4082482904638631,3.0276503540974917,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.3376623376623376,0.0,2.3376623376623376,0.08523515319631819,0.32795359979826016,39.97481872948489,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.388340818265014,0.0,40.388340818265014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.388340818265014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.388340818265014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[Sm]
+87,0.0,0.0,0.0,0.0,0.33079453874871045,80.976,78.96,81.932171364,8,0,,,,,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.5,2.598076211353316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5194805194805194,0.0,1.5194805194805197,0.4444805194805197,4.21948051948052,17.964098032124472,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.068678152405656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-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,[SeH2]
+88,0.0,0.0,0.0,0.0,0.4559562593475111,150.36,150.36,151.9197324,6,0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.4082482904638631,3.0276503540974917,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.3376623376623376,0.0,2.3376623376623376,0.08523515319631819,0.32795359979826016,39.97481872948489,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.388340818265014,0.0,40.388340818265014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.388340818265014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.388340818265014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[Sm]
+89,0.0,0.0,0.0,0.0,0.3376882922454179,47.867,47.867,47.94575198036,0,0,4.0,4.0,4.0,4.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.5,2.0615528128088303,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.7142857142857144,0.0,1.7142857142857142,0.11428571428571416,2.314285714285713,22.374611374425722,0.0,0.0,0.0,0.0,0.0,21.71774204967194,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.71774204967194,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.71774204967194,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.71774204967194,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-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,[Ti+4]
+90,2.3796296296296298,2.3796296296296298,1.0805366591080876,1.0805366591080876,0.5232750814264349,232.30599999999998,218.19399999999993,232.11207586809,86,0,0.21290618223100655,-0.19733567491486864,0.21290618223100655,0.19733567491486864,0.8333333333333334,1.6111111111111112,2.5555555555555554,14.96266541592765,9.960634989080907,2.219008332323794,-2.1441735060116223,2.2671255700725084,-2.3943400130145793,5.837473280897095,-0.6858635858156922,2.4495466200746754,2.0590555704414744,743.436198773338,11.949382989376328,10.134929849769312,10.134929849769312,8.915816237971965,6.422312786270942,6.422312786270942,4.888135905213913,4.888135905213913,3.8079456238503675,3.8079456238503675,2.87411105672977,2.87411105672977,-2.1499999999999995,30957.370184503747,9.836927368798769,3.6726166724147387,1.3704774910148334,106.32383440010204,0.0,0.0,12.741599977525652,5.693927994848461,0.0,0.0,0.0,0.0,4.567099647791355,0.0,36.39820241076966,23.08240984308501,23.43686439754941,0.0,4.567099647791355,10.772448428929591,0.0,0.0,0.0,12.965578028838586,0.0,66.35759867946456,0.0,11.257379486545457,4.567099647791355,0.0,0.0,0.0,0.0,12.965578028838586,0.0,5.563451491696996,60.794147187767564,0.0,22.029827915475046,0.0,3.88,0.0,0.0,0.0,0.0,0.0,12.965578028838586,27.59327940717204,0.0,0.0,65.36124683555892,0.0,2.3796296296296298,0.0,0.0,2.63989276266062,4.192439058956917,0.0,19.631324404761905,3.4095108182161753,1.0805366591080876,0.0,0.11764705882352941,18,0,1,0,1,1,2,1,3,0,0,1,0,0,0,0,4,3.3504000000000014,73.28300000000004,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1C[N+]2=CC3=CC=CC=C3C=C2C4=CC=CC=C41
+91,12.442064618704805,12.442064618704805,0.05748349534978492,-4.354723187386606,0.04114904428622243,635.8639999999998,569.3360000000002,635.4526047019999,256,0,0.47185923902497584,-0.46162817343596224,0.47185923902497584,0.46162817343596224,0.6046511627906976,1.0,1.4186046511627908,31.20469563449534,10.053193413930885,2.2547764251358307,-2.194925467546494,2.4257613964638334,-2.2930242315632405,7.469347232085785,-0.1609238346835435,2.9862202247870346,4.25178219387846,693.813840128142,31.859467805538383,27.705855635849527,28.60028282684944,20.840865696372482,17.512012017564075,19.00745713257441,11.752169188080607,13.205678511631524,7.493089366488898,8.477311879855574,4.868793445659683,5.634109264682047,-0.99,1124763278.8330748,42.00999999999999,31.01147374480501,30.805172427307742,262.8783589303199,20.10080498751476,6.606881964512918,6.103966387748303,0.0,0.0,19.761307699035868,18.636568691567277,4.565048284931329,0.0,0.0,142.2639068579015,12.841643245852019,19.386399651764595,13.213763929025836,37.568754486851184,19.761307699035868,0.0,0.0,5.733667477162185,174.05115973735386,26.36540229945133,0.0,0.0,0.0,5.733667477162185,0.0,0.0,7.822697123132171,49.3013908658558,32.675342884098704,0.0,167.94719334960556,0.0,0.0,0.0,0.0,134.38,26.502850763345236,19.047534255827447,0.0,38.56946886874228,6.4208216229260096,32.10410811463005,102.7331459668162,0.0,0.0,13.847474399381248,24.25488770818592,32.514705766097535,0.0,34.514789816094044,0.0,5.3134837177293,-0.8236251196493978,0.0,25.59894269188883,3.70864853744852,-4.354723187386606,0.9393939393939394,43,3,9,0,0,0,0,0,0,8,2,10,33,0,0,0,0,8.935900000000006,173.7786999999996,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,0,CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
+92,0.0,0.0,0.0,0.0,0.4791201514703665,196.967,196.967,196.96602012009,10,0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.30151134457776363,2.467976720090587,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.7402597402597404,0.0,1.7402597402597404,0.09113693324219628,2.143768512189564,23.001880613197383,0.0,0.0,0.0,0.0,0.0,22.38025002531675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.38025002531675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.38025002531675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.38025002531675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-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,[Au+]
+93,5.094537037037037,5.094537037037037,0.4085185185185184,0.4085185185185184,0.5142788287632906,120.15099999999995,112.08699999999997,120.057514876,46,0,0.10595724459041302,-0.3680470254929766,0.3680470254929766,0.10595724459041302,1.2222222222222223,1.8888888888888888,2.4444444444444446,16.579243355397004,10.163314356324435,2.2305052231896707,-1.8931014775112887,2.2816498170001935,-1.7501740384614384,5.192954380797801,0.4154454680339836,2.7100945660409788,2.2860713078743733,188.98242576044356,6.104448006685085,5.079456686788165,5.079456686788165,4.4663264951887856,3.1319844225719646,3.1319844225719646,2.2326588779526495,2.2326588779526495,1.5046908486286523,1.5046908486286523,0.9082517145809846,0.9082517145809846,-0.8200000000000001,368.5728609815731,5.0039945699897,1.8484462132058532,0.9581455833819061,54.26900142426783,4.736862953800049,6.103966387748303,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.33183534230805,5.563451491696996,0.0,6.606881964512918,4.736862953800049,0.0,0.0,0.0,0.0,6.103966387748303,6.606881964512918,35.89528683400505,0.0,0.0,0.0,0.0,0.0,0.0,6.606881964512918,4.736862953800049,0.0,11.6674178794453,30.33183534230805,0.0,0.0,0.0,12.53,0.0,0.0,0.0,0.0,6.103966387748303,6.606881964512918,5.563451491696996,0.0,18.19910120538483,12.13273413692322,4.736862953800049,5.094537037037037,0.0,0.0,0.0,1.303240740740741,0.0,10.286944444444444,0.4085185185185184,0.9067592592592593,0.0,0.25,9,0,1,0,1,1,1,0,1,1,0,1,1,0,1,1,2,1.7579,35.135000000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(O1)C2=CC=CC=C2
+94,10.451086545729403,10.451086545729403,0.039351851851852304,-1.1949382716049384,0.4575112425402438,187.58199999999997,181.53399999999996,187.003620732,64,0,0.3374371713833265,-0.5043373491256343,0.5043373491256343,0.3374371713833265,1.5,2.0833333333333335,2.5833333333333335,35.49569123006205,10.149274153188266,2.124413947507006,-2.031850809904029,2.314497895644823,-2.0162437067701915,6.322935648734554,0.06974390546833094,1.9955279625644669,3.3612251104663047,337.66852769827057,9.300964908321223,5.912690762041884,6.668619708060339,5.5365812602091875,3.0396787143542756,3.417643187363503,2.162380595349131,2.569580722089737,1.3982483195511528,1.7032430209460534,0.7679143740408811,0.9327084845609038,-1.42,417.06534417597356,8.674517958412098,2.9053949551859546,1.2858796524773044,73.18949176222375,15.946722266843596,0.0,5.749511833283905,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,11.600939890232516,12.13273413692322,0.0,16.273471080121883,15.007591973753234,23.257631452867926,0.0,0.0,0.0,0.0,5.733667477162185,22.71881894236154,0.0,5.749511833283905,5.733667477162185,5.687386274683562,5.749511833283905,11.600939890232516,16.182360077633263,0.0,0.0,10.357988675768818,12.13273413692322,5.022633313741326,0.0,0.0,83.55,11.718817121235755,4.794537184071822,0.0,16.273471080121883,0.0,0.0,12.13273413692322,0.0,0.0,0.0,27.54766215707611,0.0,5.467679516250945,10.451086545729403,17.7018820861678,4.900462962962964,-1.587006172839506,2.5103395061728397,0.0,0.0,0.0,0.0,12,4,4,0,0,0,1,0,1,3,3,5,1,0,0,0,1,1.3259999999999998,44.488499999999995,0,0,0,1,1,0,0,1,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C(=C1C(=O)O)N)O)Cl
+95,14.421064043079735,14.421064043079735,0.11574559875390933,-1.9893350057730466,0.5028886165835346,577.7260000000001,534.3820000000004,577.3264194760001,226,0,0.28078467277456753,-0.36088046458560485,0.36088046458560485,0.28078467277456753,1.2380952380952381,2.0238095238095237,2.761904761904762,16.69353594637098,9.719561413401026,2.715642307064844,-2.4873870097221413,2.489323757607591,-2.708672569793174,5.974435129085739,-0.3219545492825331,3.6494610561509804,1.2036072750258464,1453.8900606009245,29.714449512835298,25.222447973247,25.222447973247,19.95788722063402,15.638082425886829,15.638082425886829,13.984327493464633,13.984327493464633,10.672653998835685,10.672653998835685,8.628661198330382,8.628661198330382,-2.9499999999999997,3621742822.8146667,27.85741216135481,9.525350386917612,3.7675377891094506,246.27339152617122,25.207113981495198,12.083681658295921,0.0,17.539345052673266,11.81822566490867,0.0,24.02038423686599,0.0,0.0,0.0,39.827682935685715,62.26295619532423,48.06693423699003,5.917906046161393,24.227001900856223,28.624464120135578,0.0,25.00049631750497,17.75371813848418,95.47851697652523,20.13718479450234,35.5228477603919,0.0,0.0,5.316788604006331,0.0,0.0,0.0,92.41051310786752,25.541296128941525,17.75371813848418,70.42304432002192,24.395944776997904,0.0,10.902924932081056,0.0,118.21000000000001,35.544798963336234,19.490138947056174,0.0,35.60991842633515,32.35197768060318,18.35834396346828,21.413036928709264,4.899909730850478,27.694948798762496,46.644293615479114,4.736862953800049,6.454319320333481,0.0,50.846998004270965,16.448528978236126,1.9317421843758202,-3.4752034743851787,5.134539602817904,5.359432945988734,8.726120398883662,2.073522039478479,0.65625,42,3,10,1,4,5,1,1,2,6,3,10,5,0,4,4,7,2.5206000000000013,155.83919999999978,0,1,0,0,0,1,1,0,0,0,3,3,0,0,0,3,2,0,0,1,1,1,0,0,0,0,0,3,0,0,0,0,0,0,1,0,5,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O
+96,3.886712962962963,3.886712962962963,0.839398148148148,0.839398148148148,0.7123127976935604,195.35,170.14999999999998,195.19869979999999,82,0,0.010042085369867471,-0.3109467603403404,0.3109467603403404,0.010042085369867471,1.1428571428571428,2.0,2.7857142857142856,14.976627448433893,9.712312448821965,2.344428157429128,-2.4351605228300968,2.364562316838937,-2.504862380040382,4.911046063114358,0.12194425840452286,2.1838760966130395,1.8933757330782162,178.07437636846674,9.966255326250886,9.759148545064338,9.759148545064338,6.808861750289881,6.569715438551782,6.569715438551782,5.408150722300415,5.408150722300415,4.357698706298444,4.357698706298444,3.5329486544657485,3.5329486544657485,-0.04,2044.108026429805,10.476886385083931,4.653141794611267,2.1317825931087535,88.65675627713844,5.316788604006331,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.10993926815928,37.51909858402682,12.083681658295921,0.0,0.0,0.0,0.0,5.316788604006331,11.835812092322787,70.87690741815925,0.0,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,12.083681658295921,0.0,11.835812092322787,58.79322575986332,0.0,0.0,0.0,0.0,12.03,0.0,0.0,0.0,0.0,0.0,23.91949375061871,44.94575136048208,0.0,0.0,19.16426300338758,0.0,0.0,0.0,0.0,3.886712962962963,0.0,1.9728543083900223,1.704259259259259,10.009667579994963,4.759839222726127,0.0,1.0,14,1,1,1,1,2,0,0,0,1,1,1,2,1,1,2,2,3.343300000000002,61.358700000000056,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCC1CCC2C(CCCC2N1)C
+97,12.43462264497167,12.43462264497167,0.08227720563534047,-1.7934093928358006,0.24553427779956574,448.38000000000005,428.2200000000002,448.10056145999977,170,0,0.19655236310918064,-0.5072758774113592,0.5072758774113592,0.19655236310918064,0.8125,1.53125,2.1875,16.545026867686946,9.878403598983896,2.46333236358777,-2.401903640656148,2.4563011662124503,-2.54904413668459,5.763599291502692,-0.2316278117781548,2.7442986583068074,1.9542301634238783,1185.0602876026812,23.317108287336772,16.283063108474064,16.283063108474064,15.133136710733776,9.49201975122891,9.49201975122891,7.460499033750981,7.460499033750981,5.434546115863005,5.434546115863005,3.755390358155246,3.755390358155246,-3.3500000000000005,11967052.182083862,21.865905602599522,7.966197268087082,3.415384182725107,179.14219211573874,50.00623304957903,53.34255451588075,22.688061477342792,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,18.19910120538483,17.696185628620217,12.170333456209914,50.00623304957903,0.0,0.0,0.0,0.0,30.51983193874151,6.606881964512918,46.11861440997741,0.0,45.6454451542785,5.428790391900541,0.0,22.99804733313562,0.0,71.87496667423177,4.736862953800049,0.0,11.6674178794453,39.543523463433225,0.0,22.647397821142874,0.0,201.27999999999997,65.55355162829059,45.64675634279746,0.0,28.21084931283987,0.0,18.19910120538483,12.13273413692322,0.0,0.0,0.0,9.154013890853395,11.217349571958158,0.0,12.43462264497167,80.34061502039614,-1.2931488567649274,-2.582872686209626,5.506924070031032,-8.068140953670843,-0.7220154773782737,0.0,0.2857142857142857,32,8,11,1,2,3,1,0,1,11,8,11,3,0,1,1,4,-0.2510999999999988,106.41540000000002,0,4,4,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C=C1C2=CC(=C3C(=O)C=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O
+98,11.67997486940027,11.67997486940027,0.05644527088204976,0.05644527088204976,0.5788716871179956,344.53900000000016,308.25100000000003,344.27153039199993,140,0,0.3057145509012127,-0.46534165414484535,0.46534165414484535,0.3057145509012127,0.84,1.64,2.44,16.53888414825938,9.443038008149282,2.604473288389562,-2.6044691431229112,2.6806079116074706,-2.526912718593701,5.711308139056099,-0.13747066420382964,3.1640654603612512,1.401377897995728,556.2960444783475,17.233840039752504,16.265879570304058,16.265879570304058,12.021640493394058,11.178270458928653,11.178270458928653,10.778268577554204,10.778268577554204,10.11292352389292,10.11292352389292,8.90044525265418,8.90044525265418,-0.53,985432.3673022098,16.629730619392554,5.731513583732091,2.307684976575682,153.01388910645946,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,26.689117645233267,91.78608415300862,5.917906046161393,13.027703587438928,9.53140013787187,5.969305287951849,0.0,0.0,46.33741721576192,84.47651225156737,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.576187252464766,9.53140013787187,46.33741721576192,84.47651225156737,0.0,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,5.969305287951849,29.77559057239388,29.589530230806965,64.20821622926012,0.0,0.0,13.847474399381248,4.736862953800049,5.35700775990684,0.0,11.67997486940027,0.0,1.1296583810993535,5.213818404402367,0.0,15.304499691148877,5.9817075607089585,0.0,0.9565217391304348,25,0,2,4,1,5,0,0,0,2,0,2,1,4,1,5,5,5.598500000000006,98.90000000000008,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12CCCCC1CCC3C2CCC4(C3CCC4C5CC(=O)OC5)C
+99,12.393468442932729,12.393468442932729,0.029907407407407716,-0.5210963613840605,0.6205212120005728,310.261,300.18100000000004,310.04773803999996,114,0,0.2503050295885008,-0.5070407359580775,0.5070407359580775,0.2503050295885008,1.173913043478261,2.0434782608695654,2.9130434782608696,16.685141181045573,9.929805765668828,2.4206891410080615,-2.138507025843617,2.504272507625569,-2.1381078053938545,5.959791659330159,-0.004829628701804794,3.065598425799057,1.9710931424236064,1031.4521534096361,15.714813991764816,11.646222506372377,11.646222506372377,11.147867045540846,7.080859297254963,7.080859297254963,5.568222603740271,5.568222603740271,4.303860088749442,4.303860088749442,3.2897347649921582,3.2897347649921582,-3.1499999999999995,399842.9370785452,12.399565110381536,3.979291453615778,1.4454064880638506,128.6895867432341,24.103931634334856,39.54147876653019,5.428790391900541,0.0,6.290026729335213,0.0,4.794537184071822,0.0,0.0,0.0,6.06636706846161,18.208754243757102,6.06636706846161,17.74343798627918,24.103931634334856,10.969244356107037,0.0,0.0,0.0,12.207932775496605,0.0,52.39034789677047,0.0,28.57223441042315,10.16565334570059,0.0,17.248535499851716,0.0,16.503081519016625,4.736862953800049,0.0,11.48135753785839,45.81525695022628,0.0,22.292943266678474,0.0,89.13000000000001,11.718817121235753,15.007591973753234,0.0,39.70987297940768,11.3129633249809,0.0,12.13273413692322,18.39481458534401,6.076020106833881,0.0,13.890876844653445,16.80598558096078,0.0,12.393468442932729,20.618088729318885,0.5457813681027974,0.0032663821701521822,5.958481303015033,2.841594860166288,0.0,0.0,0.11764705882352941,23,2,6,1,3,4,1,0,1,6,2,6,0,0,0,0,5,2.655000000000002,79.81760000000001,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C2C(=C1)OC3=C4C5C=COC5OC4=CC(=O)C3=C2O)O
+100,7.0,7.0,6.0,6.0,0.3709112268278684,60.012,60.012,59.99597724,22,0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,16.70610866641534,13.42964973081037,0.7071376008355015,-0.7071067811865474,0.7406337711020917,-0.6736067811865475,4.074109038830232,1.1476497308103744,1.5,0.0,15.245112497836532,4.0,1.710923771927642,1.710923771927642,2.0,0.3666666666666667,0.3666666666666667,0.0,0.0,0.0,0.0,0.0,0.0,-0.98,6.0,11.844298346789698,2.18826322365681,0.0004248229904206589,22.06317297310418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.715164000877284,0.0,0.0,0.0,10.785702644277219,0.0,0.0,0.0,0.0,9.929461356600067,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.715164000877284,0.0,0.0,0.0,0.0,0.0,81.72,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.715164000877284,0.0,0.0,14.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4,0,4,0,0,0,0,0,0,4,0,4,0,0,0,0,0,0.09716,10.184000000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,N#N.O=O
+101,9.603055555555557,9.603055555555557,0.3645833333333335,0.3645833333333335,0.43598209680001593,102.09299999999999,96.045,102.042927432,40,0,0.1377454204036202,-0.357601788786868,0.357601788786868,0.1377454204036202,1.7142857142857142,2.5714285714285716,2.857142857142857,16.510915780972272,10.725529209607929,2.0776013152631125,-1.9715258980904284,1.9583767631969513,-2.0947108749315833,4.490735925031906,0.14185051224416736,2.139132575078347,2.261812524676334,69.33515884998701,5.112884175122364,3.8322441154872844,3.8322441154872844,3.431851652578137,2.092379987058357,2.092379987058357,1.3490537014047927,1.3490537014047927,0.8495178098152961,0.8495178098152961,0.46879332536266183,0.46879332536266183,-0.6400000000000001,66.31310982742876,4.517232704402515,1.880971172022684,0.8658263318147476,41.00155100726924,4.736862953800049,6.730816747499484,0.0,0.0,0.0,0.0,0.0,5.008912523954532,0.0,4.907065243988282,0.0,0.0,0.0,18.4375230913882,4.736862953800049,0.0,0.0,5.008912523954532,5.2858847209627084,0.0,19.882455117924977,4.907065243988282,0.0,0.0,0.0,0.0,0.0,0.0,24.89136764187951,4.736862953800049,4.907065243988282,0.0,5.2858847209627084,0.0,0.0,0.0,41.9,0.0,4.907065243988282,0.0,0.0,19.882455117924977,0.0,5.008912523954532,0.0,0.0,5.2858847209627084,4.736862953800049,4.780138888888889,0.0,9.603055555555557,3.979166666666666,0.0,0.0,0.0,0.0,1.637638888888889,0.0,1.0,7,0,4,0,1,1,0,0,0,3,0,4,1,0,1,1,1,-0.04249999999999998,23.319999999999993,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1COCN1N=O
+102,9.73738490075469,9.73738490075469,0.2358049099269337,-0.6297388091038887,0.6329923274595232,283.368,258.16799999999995,283.17835828,114,0,0.11895948863935836,-0.49084908563839136,0.49084908563839136,0.11895948863935836,1.1,1.75,2.3,16.490014114067787,10.113034668468298,2.082568809629888,-2.1530819866105864,2.1763148465350257,-2.3467505854766273,5.281210475681938,0.06427668909926323,2.4334044426623267,2.3748553469731157,366.64119215867146,14.957819157813608,12.373695999814668,12.373695999814668,9.524075805453153,6.837836758979403,6.837836758979403,5.067951740003007,5.067951740003007,2.7935195678140485,2.7935195678140485,1.6633799059194587,1.6633799059194587,-1.1400000000000001,23876.56439140275,16.913022269353128,8.917758691557136,6.341717547457934,120.0813022960803,25.00356930128784,24.564326573293428,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.980208536304467,17.696185628620217,19.696394776338067,6.606881964512918,19.68678069728151,0.0,0.0,5.316788604006331,0.0,32.097248004025815,26.868317876215944,29.828919765543436,0.0,5.749511833283905,10.05365155780638,0.0,5.749511833283905,0.0,49.22717988279362,4.736862953800049,0.0,25.514892278826544,24.26546827384644,0.0,0.0,0.0,70.95,12.207932775496605,10.213054789681411,0.0,13.213763929025836,18.33610906834444,5.563451491696996,0.0,31.375265815123974,13.847474399381248,5.316788604006331,9.473725907600098,10.384019284187033,0.0,0.0,22.608168184592003,0.7789101059641285,0.6684849773242633,7.467205469794756,-1.1749626946993474,5.052615768819843,1.548892237350654,0.6,20,3,5,0,0,0,1,0,1,5,3,5,9,0,0,0,1,1.1040999999999996,77.91830000000003,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)NCC(COC1=CC=C(C=C1)C(COC)O)O
+103,13.340635629251699,13.340635629251699,0.14946630658436244,-0.5209271694214881,0.3910316262817043,366.32500000000005,352.21300000000014,366.07395278799993,136,0,0.30754941712683037,-0.4956950504367141,0.4956950504367141,0.30754941712683037,1.1851851851851851,2.037037037037037,2.814814814814815,16.685452866566344,9.968782132175155,2.404877613705903,-2.117153289158341,2.4852680580792073,-2.138851741614145,5.989012442828584,-0.13131333422149455,3.206042660119294,1.9142361692093335,1204.6304347723885,18.706377823327536,14.47654018676405,14.47654018676405,13.079718698118977,8.358390573146593,8.358390573146593,6.325518151932471,6.325518151932471,4.741740435969572,4.741740435969572,3.6586314835619342,3.6586314835619342,-3.48,2629169.786156049,15.749879326663063,5.50649370134083,2.142982467622395,152.23010358662503,23.364602752253543,39.18702421206579,0.0,5.428790391900541,6.290026729335213,5.969305287951849,9.589074368143644,0.0,0.0,0.0,6.06636706846161,18.208754243757102,12.990104268152233,24.853235527556713,28.159139936325364,27.90779400016593,0.0,0.0,0.0,19.13166997518723,7.109797541277533,52.39034789677047,0.0,17.248535499851716,19.63937925330069,0.0,17.248535499851716,0.0,19.369129558564595,9.53140013787187,0.0,18.405094737549014,45.81525695022628,0.0,21.938488712214074,0.0,84.20000000000002,12.259332017287061,9.589074368143644,0.0,27.86865670027543,22.665063949852296,5.563451491696996,14.033534740968157,30.52754872226723,6.076020106833881,0.0,23.364602752253543,27.973350323217744,0.0,24.756134411307116,0.4583623866213158,1.090793703283784,0.32666880878460924,6.528161401906441,2.9559834670400145,1.2766556116375742,1.4672232195347275,0.2,27,0,7,0,2,2,2,1,3,7,0,7,2,0,0,0,5,3.2261000000000024,95.23300000000003,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC
+104,6.330997176629078,6.330997176629078,0.0,0.0,0.04478594919584762,795.711,746.319,793.28288070809,280,0,0.22049176027217207,-1.0,1.0,0.22049176027217207,0.5283018867924528,1.0188679245283019,1.6415094339622642,35.456009295311695,9.977812329745056,2.2395735288823335,-2.131786401435425,2.332624859870606,-2.9970000000000057,6.098695782509621,-0.675764303571904,3.1002707892057138,1.8906231380370194e-06,2319.3013701646273,33.906837668260415,29.87781913241755,33.02267018630991,23.88505048855872,17.2734941691577,17.2734941691577,13.048555293943853,13.048555293943853,9.649145603014501,9.649145603014501,7.28757659294487,7.28757659294487,-4.119999999999998,140587511858.0678,43.28578275186899,19.27860362682986,9.162534076211324,335.4876277886835,58.38231343902135,5.687386274683562,18.78344080667361,16.727329430080985,0.0,0.0,0.0,0.0,9.13419929558271,24.814066322359952,30.33183534230805,54.59730361615449,91.47519895079343,27.611263926320795,39.681933095104846,90.9143581431155,0.0,10.633577208012662,0.0,32.85489325736779,43.380028055136854,108.82216815869587,0.0,11.257379486545457,67.51651273460406,22.74954509873425,0.0,24.814066322359952,26.1790256236503,13.08951281182515,6.923737199690624,18.53557124070048,103.12824016384741,0.0,54.60812620856675,0.0,137.51999999999998,0.0,0.0,0.0,49.628132644719905,0.0,74.85972678006172,60.30205420341521,0.0,18.19910120538483,117.35432013891077,17.201002431486554,4.84355306123826,0.0,0.0,14.489217942084402,32.265346950984295,0.0,35.761427891236515,2.0033234423959323,7.637130712060598,0.0,0.21951219512195122,53,11,8,0,0,0,5,2,7,5,6,12,12,0,0,0,7,-0.018979999999991892,218.7256999999997,0,0,0,3,0,2,0,0,0,0,0,0,0,0,0,2,2,3,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,5,0,6,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,7,0,CC1=C2C=C(C=CC2=C3C=CC(=CC3=[N+]1CCCNCCNCCC[N+]4=C5C=C(C=CC5=C6C=CC(=CC6=C4C7=CC=CC=C7)N)[NH3+])N)N.Cl.Cl.[Cl-].[Cl-]
+105,6.328685577964315,6.328685577964315,0.7587208399747198,0.7587208399747198,0.04259595332958326,650.875,604.5070000000001,650.3834463121799,248,0,0.22048968305613686,-0.3987076504404679,0.3987076504404679,0.22048968305613686,0.46938775510204084,0.9387755102040817,1.530612244897959,15.002944764785509,9.977812332571101,2.2361755077934067,-2.1349914343927194,2.3338830420352616,-2.4014909676702962,6.099739806020304,-0.67576327922921,3.1002707892057138,0.9756048654206445,2298.842368434423,33.906837668260415,28.175637093474446,28.175637093474446,23.88505048855872,17.208615913159242,17.208615913159242,12.973640336813322,12.973640336813322,9.608790778399047,9.608790778399047,7.259023433803376,7.259023433803376,-5.439999999999999,140587511858.0678,32.12391841424878,13.962338056692465,6.52850030009305,286.8752547784858,33.568247116661404,0.0,18.78344080667361,16.727329430080985,0.0,0.0,0.0,0.0,9.13419929558271,0.0,30.33183534230805,60.6636706846161,97.16258522547699,21.544896857859182,9.13419929558271,66.10029182075554,0.0,10.633577208012662,0.0,32.85489325736779,49.11369553229904,108.82216815869587,0.0,11.257379486545457,42.702446412244115,22.74954509873425,0.0,0.0,26.1790256236503,13.08951281182515,6.923737199690624,18.53557124070048,103.12824016384741,0.0,54.60812620856675,0.0,135.9,0.0,0.0,0.0,0.0,0.0,96.84280392145602,38.3189770620209,0.0,24.26546827384644,105.55428559328696,22.93466990864874,4.79964681123826,0.0,0.0,14.37279895497586,33.944513559889444,0.0,35.343211988070074,1.9778132383143,7.5620154475120565,0.0,0.21951219512195122,49,10,8,0,0,0,5,2,7,6,6,8,12,0,0,0,7,5.838220000000004,206.09399999999965,0,0,0,4,0,2,0,0,0,0,0,0,0,0,0,2,2,4,0,0,0,0,0,0,0,0,0,0,0,4,3,0,0,0,5,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,7,0,CC1=C2C=C(C=CC2=C3C=CC(=CC3=[N+]1CCCNCCNCCC[N+]4=C5C=C(C=CC5=C6C=CC(=CC6=C4C7=CC=CC=C7)N)N)N)N
+106,11.618004535147392,11.618004535147392,0.0020370370370372815,-0.8353240740740737,0.754935538150682,208.25699999999998,192.12899999999996,208.109944372,82,0,0.3310523611555595,-0.4778741072946228,0.4778741072946228,0.3310523611555595,1.5333333333333334,2.2666666666666666,2.8666666666666667,16.365974088953454,9.74884533047476,2.4191575903762303,-2.2791691406033476,2.428089699602526,-2.272003891432684,5.919150206928058,-0.1332765033488542,2.5884093623019515,2.304895390660633,329.75893330096835,10.999635521070495,8.90153837793238,8.90153837793238,7.1302289553358,5.608200492300222,5.608200492300222,4.549165360491988,4.549165360491988,3.743750627650625,3.743750627650625,2.862837915717189,2.862837915717189,-1.12,3364.932170992537,10.399568736270089,3.797118134815463,1.7077034958217516,89.16962689923308,5.106527394840706,5.783244946364939,0.0,0.0,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,0.0,12.999757306524504,25.18037091493942,23.82973824531806,0.0,14.69560176298435,11.75255023431679,0.0,0.0,17.75371813848418,32.60702369139466,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,16.859077629157497,9.589074368143644,17.75371813848418,32.60702369139466,11.64912463690315,0.0,0.0,0.0,54.370000000000005,5.969305287951849,9.589074368143644,0.0,23.53696308484912,11.993926152995277,19.26246486877803,0.0,0.0,12.999757306524504,0.0,5.106527394840706,0.0,0.0,22.70356386999244,9.105298563869992,0.48976851851851877,-0.2996296296296299,0.0,4.958943688586546,2.0420549886621315,0.0,0.6666666666666666,15,1,3,2,0,2,0,0,0,2,1,3,2,1,0,1,2,2.0225999999999997,55.33780000000002,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1CC2C(CCC2=O)C(=C1)C(=O)O
+107,11.969505490756994,11.969505490756994,0.07130668934240347,-0.6372476799361715,0.7684908983226463,334.88699999999994,307.67099999999994,334.169957784,126,0,0.3091619505308273,-0.480821258876828,0.480821258876828,0.3091619505308273,1.3043478260869565,2.0,2.608695652173913,35.49569198755166,9.495026299547773,2.5497847358455923,-2.534398668611785,2.5786341103396015,-2.5196029303011755,6.31962420852679,-0.15696454151416325,2.468429575983242,2.1362064258089726,651.2869132443349,16.991199352633217,14.578361341664293,15.334290287682748,10.714885160702716,8.767031186416858,9.144995659426085,8.234487248052728,8.612451721061955,6.612364012925714,7.058703642370225,5.243301876722894,5.720804995731215,-1.02,118877.09994977695,16.82442762630243,5.512045350380312,2.3278393766214056,143.7879524931125,5.106527394840706,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,50.92570724915361,66.54818072820522,5.022633313741326,5.41499046939678,9.901064578912528,17.570245178184365,0.0,0.0,11.332896515558172,71.13195342895072,0.0,33.845721925755534,0.0,0.0,0.0,0.0,0.0,11.600939890232516,11.075832682792555,16.63034927639461,11.332896515558172,75.98649581171891,12.13273413692322,5.022633313741326,0.0,0.0,37.3,11.384295757348628,9.901064578912528,0.0,11.332896515558172,5.917906046161393,37.126741428371375,16.690354475090988,0.0,6.923737199690624,32.903945735995094,11.600939890232516,0.0,6.732187692463816,11.969505490756994,10.760734186704305,3.0947134170026045,-0.036611092739564866,4.391342592592593,4.643687353027631,8.555551471302735,0.0,0.65,23,1,2,2,0,2,1,0,1,1,1,3,2,1,0,1,3,5.558300000000005,94.29780000000005,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)C1=C(C2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C)Cl
+108,9.624527588813303,9.624527588813303,0.08462962962962961,0.08462962962962961,0.6209022308920537,222.28699999999998,208.17499999999995,222.104465068,84,0,0.0693467432448779,-0.3916343141946671,0.3916343141946671,0.0693467432448779,0.7647058823529411,1.1764705882352942,1.588235294117647,16.250333464641592,9.927242394308635,2.0878101121758714,-2.122420725297532,2.3158611785982335,-1.9165269796881155,6.049489985662765,0.28457722487710996,2.396970051048671,2.631771409903851,641.2790663039684,11.828062645816686,9.773122530203514,9.773122530203514,8.325698502695488,5.824481694989364,5.824481694989364,4.352834837567113,4.352834837567113,3.470495862336733,3.470495862336733,2.6070641115211814,2.6070641115211814,-1.8599999999999994,13039.517077704772,10.30393377892815,3.86286555670109,1.43260151309626,100.31885016395663,5.106527394840706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.53093654769288,39.595537040943796,0.0,6.606881964512918,5.106527394840706,21.544896857859182,0.0,0.0,0.0,13.530619164203543,0.0,59.65783953108687,0.0,0.0,0.0,0.0,0.0,0.0,5.106527394840706,6.606881964512918,6.923737199690624,11.126902983393991,48.53093654769288,0.0,21.544896857859182,0.0,20.23,0.0,5.106527394840706,0.0,6.606881964512918,0.0,16.335899920626588,16.335899920626588,0.0,24.26546827384644,31.18920547353706,0.0,0.0,0.0,0.0,14.404990551776265,2.3150000000000004,0.0,16.55071617535903,0.0,2.2292932728647017,0.0,0.125,17,1,1,0,0,0,3,0,3,1,1,1,1,0,0,0,3,3.7937200000000035,72.11380000000003,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C2C=CC=CC2=C(C3=CC=CC=C13)CO
+109,10.328490803728897,10.328490803728897,0.08990173847316751,-0.8684089191232054,0.4908991874831261,278.30699999999996,264.19499999999994,278.094294308,104,0,0.1175346993999364,-0.3872116730748744,0.3872116730748744,0.1175346993999364,0.8571428571428571,1.619047619047619,2.5238095238095237,16.61021935729323,9.828204567917489,2.538850768766692,-2.2452355654616944,2.5317992338931234,-2.2854790059229013,6.095086936941911,0.00010946197199113932,3.3184621681573536,1.954682697792832,886.1504003190424,14.13746372257519,11.230878711739292,11.230878711739292,10.25402019542349,7.213870043710524,7.213870043710524,5.910004589750016,5.910004589750016,4.77282856827179,4.77282856827179,3.685450053522795,3.685450053522795,-1.9399999999999995,235030.08305974456,11.69068024964477,3.827057344036553,1.4306891817530798,120.94485106739428,14.94991774348146,24.41586555099321,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.53093654769288,32.671799841253176,0.0,0.0,14.94991774348146,21.544896857859182,0.0,0.0,0.0,24.41586555099321,0.0,59.65783953108687,0.0,0.0,0.0,0.0,0.0,0.0,22.420987565178017,4.736862953800049,0.0,23.3348357588906,48.53093654769288,0.0,21.544896857859182,0.0,52.989999999999995,12.207932775496605,10.213054789681411,0.0,12.207932775496605,0.0,21.899351412323583,10.772448428929591,0.0,24.26546827384644,24.26546827384644,4.736862953800049,5.633977938397582,0.0,0.0,25.007969261778783,1.8446324640967504,0.0,16.39580989648946,-2.0490562274292454,0.0,0.0,0.2222222222222222,21,2,3,1,1,2,3,0,3,3,2,3,0,0,1,1,5,2.8408000000000033,80.03460000000004,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,7,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C(C(C5C4O5)O)O
+110,11.966629424918116,11.966629424918116,0.016018518518518654,-0.9099271305744518,0.6940770753694785,413.55800000000016,378.27800000000013,413.2566085999999,164,0,0.16524095158496424,-0.5042466597392001,0.5042466597392001,0.16524095158496424,1.1666666666666667,1.9333333333333333,2.6333333333333333,16.556426787768277,9.331142068871971,2.8123690863157678,-2.739558179558002,2.7661655163555756,-2.8258291218249845,5.6289649406150035,-0.30298992750226256,3.049602391506223,1.6451047294786827,935.8116934609651,21.319626477379405,18.840315804995058,18.840315804995058,14.050261134622327,11.579963771402408,11.579963771402408,11.847464598766939,11.847464598766939,10.383080280448398,10.383080280448398,8.525426595877422,8.525426595877422,-1.3,7508133.286297888,19.390170733210642,5.359507828763274,1.7741371556997974,178.70156767240022,25.00356930128784,11.70501719873199,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.83757866753348,62.617410749788625,35.46297684707744,5.601050810983688,19.68678069728151,0.0,0.0,5.316788604006331,16.747886984954953,88.56195622165299,13.65455394719011,23.259637120317212,0.0,11.49902366656781,10.05365155780638,0.0,11.49902366656781,0.0,47.215517575735156,16.57267504612284,16.747886984954953,64.50513827386054,12.13273413692322,0.0,0.0,0.0,70.95,11.202101621967376,10.213054789681411,0.0,34.01635567538394,11.791352662431866,38.64886452054262,11.126902983393991,13.176164609739143,6.923737199690624,32.15436727153981,9.473725907600098,13.209677343159488,0.0,0.0,26.605938720395564,0.6577728568279175,0.8873369787729908,4.257227340010077,4.663540958049886,9.334377873834718,1.8007945956160243,0.76,30,3,5,4,2,6,1,0,1,5,3,5,2,3,1,4,7,3.2914000000000017,113.90530000000007,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O
+111,12.533566704459561,12.533566704459561,0.024970238095237685,-1.0225,0.7056855900132493,280.31999999999994,260.15999999999997,280.13107374,110,0,0.19289633452304292,-0.3931390478884534,0.3931390478884534,0.19289633452304292,1.5,2.2,2.8,16.693059282751886,9.55914718306062,2.8405921624520314,-2.4602593078066755,2.6681608096753453,-2.5499787794807283,6.034818114686977,-0.12303230161916347,3.2915996465409814,1.8076366553838816,522.3569145468805,14.336498814253964,11.7570002638962,11.7570002638962,9.421321609755234,7.2841442241908325,7.2841442241908325,6.885837712928269,6.885837712928269,6.181257945512207,6.181257945512207,4.380017518600028,4.380017518600028,-0.7500000000000002,79643.54504770559,12.950795354121954,3.5250212990385004,1.1754850728214061,117.11259304653045,19.68678069728151,6.103966387748303,16.985346568332318,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,19.420578929450514,24.83556939884729,5.41499046939678,19.31773031677414,24.481317881353327,5.783244946364939,0.0,0.0,11.332896515558172,50.09915204269725,13.213763929025836,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,52.62009806253616,14.268263091671919,11.332896515558172,26.689117645233267,11.64912463690315,0.0,0.0,0.0,82.59,11.202101621967376,15.007591973753234,0.0,35.93095620193264,13.027703587438928,11.993926152995277,0.0,6.076020106833881,6.923737199690624,6.923737199690624,9.473725907600098,11.28848190665155,0.0,12.533566704459561,19.784268235071806,-1.1531613756613757,-0.053627173091459035,0.0,2.442908399470898,4.24089663643235,0.0,0.8,20,2,5,2,2,4,0,0,0,5,2,5,2,1,2,3,4,0.19150000000000011,68.97460000000002,0,2,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,2,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C(CCC2=CC(=O)C3(C(C12C)O3)C4(CO4)CO)O
+112,9.217886117409927,9.217886117409927,0.7506972789115648,0.7506972789115648,0.3773622979144549,233.26999999999998,222.18199999999996,233.084063972,86,0,0.06806008495564482,-0.29107619989487726,0.29107619989487726,0.06806008495564482,0.6666666666666666,1.2777777777777777,2.0,16.453190458945603,9.935647169043216,2.0918959833106285,-2.122932825297344,2.3671827323310204,-1.9154593419368118,6.2458862693735995,0.3895940533340328,2.4438091938126267,2.3960659705844036,850.843069281739,12.112519696192859,9.643366018206592,9.643366018206592,8.881341395361316,5.949674541175149,5.949674541175149,4.580962494912264,4.580962494912264,3.649118985839706,3.649118985839706,2.8328030430704647,2.8328030430704647,-2.3199999999999994,28905.37514441575,9.683769103439422,3.3399499308485496,1.1017886027687989,103.75355603012021,0.0,0.0,0.0,0.0,0.0,0.0,10.687349622898491,0.0,0.0,0.0,48.53093654769288,32.997488140785585,5.386224214464796,5.687386274683562,5.20725302477729,38.00473156147233,0.0,0.0,0.0,0.0,5.480096598121202,54.59730361615449,0.0,0.0,5.480096598121202,5.687386274683562,0.0,0.0,5.20725302477729,0.0,0.0,0.0,54.59730361615449,0.0,32.31734528678877,0.0,32.26,0.0,5.20725302477729,0.0,0.0,0.0,11.073610489148358,26.93112107232398,0.0,12.13273413692322,47.94466607735247,0.0,0.0,0.0,0.0,16.42920981355505,3.0320386904761905,0.0,18.70541816263542,0.0,0.0,0.0,0.0,18,2,2,0,0,0,4,0,4,2,2,2,1,0,0,0,4,4.385100000000002,75.55520000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)NO
+113,11.433354710195577,11.433354710195577,0.09825722897335276,-0.09825722897335276,0.5390642019003121,303.31700000000006,290.213,303.08954327600003,112,0,0.18201199985304425,-0.48877041760357925,0.48877041760357925,0.18201199985304425,0.9565217391304348,1.826086956521739,2.6956521739130435,16.47755934143462,10.187137183045817,2.095179637525259,-2.0862408118840716,2.262471166913606,-1.993615732879012,5.771135795003512,0.3059498369873754,2.586886060103727,1.6817868484049314,992.0669436613365,15.6480536021256,12.229918209163982,12.229918209163982,11.275989583278102,7.292690047563902,7.292690047563902,5.2472011834393175,5.2472011834393175,3.5716910396880914,3.5716910396880914,2.4160578515587687,2.4160578515587687,-3.1399999999999992,311792.20305218204,13.517929241784408,5.571465932492148,2.786888376958648,131.87075519239863,9.154013890853395,23.56702251026155,16.772057952417224,0.0,0.0,0.0,4.794537184071822,4.9839785209472085,0.0,0.0,30.33183534230805,29.828919765543436,12.13273413692322,0.0,9.154013890853395,11.099720859258504,0.0,4.9839785209472085,0.0,6.606881964512918,0.0,82.51681682074708,0.0,17.20368724700681,10.16565334570059,0.0,5.749511833283905,0.0,4.9839785209472085,6.606881964512918,0.0,5.563451491696996,75.94172587420289,0.0,22.553896272981408,0.0,52.33,0.0,4.794537184071822,0.0,5.428790391900541,29.393589353161968,11.080152209313258,12.13273413692322,12.13273413692322,42.46456947923127,4.9839785209472085,9.154013890853395,11.563644337364575,0.0,15.923357961113329,0.0,2.974978485945715,1.175685644755811,20.044809110419123,0.0,0.48419112706811096,0.0,0.05263157894736842,23,0,4,1,1,2,2,0,2,4,0,4,3,0,0,0,4,3.871800000000003,87.67500000000003,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)COC2=CC3=C(C=C2)N=C4C=CC(=O)C=C4O3
+114,5.93599537037037,5.93599537037037,0.038164328231292455,-0.9779166666666663,0.7645132061480254,248.32199999999997,228.16199999999995,248.1412445,98,0,0.31156242438730974,-0.32278412040432375,0.32278412040432375,0.31156242438730974,0.8888888888888888,1.3888888888888888,1.8333333333333333,16.88445047128456,9.66643427674372,2.5740216318660734,-2.5636165841500347,2.5121927816640333,-2.62192795962323,5.196679686416671,-0.4892015300953015,2.4060851910174743,1.8784453695896042,408.27265294684963,12.855524862241653,11.232816560899364,11.232816560899364,8.476492059082183,6.449741613783014,6.449741613783014,6.318567111306686,6.318567111306686,4.333777595739047,4.333777595739047,2.4912653147135804,2.4912653147135804,-0.9,15745.421490018352,12.150135687069982,3.7954125784472876,1.616071726573393,108.04485553052865,14.210588861400147,0.0,0.0,0.0,0.0,5.973171494157506,0.0,0.0,0.0,0.0,51.10304694137992,5.41499046939678,10.978441961093775,19.820645893538753,14.210588861400147,0.0,0.0,0.0,10.82998093879356,26.744383093229377,19.820645893538753,35.89528683400505,0.0,0.0,0.0,0.0,0.0,0.0,19.820645893538753,20.183760355557652,10.82998093879356,26.334663090768867,30.33183534230805,0.0,0.0,0.0,27.69,5.973171494157506,0.0,0.0,10.82998093879356,19.820645893538753,5.563451491696996,0.0,0.0,30.33183534230805,20.771211599071872,14.210588861400147,17.80798611111111,0.0,0.0,0.0,1.0064749858276645,-0.9779166666666663,9.885742984693877,0.0,8.694379251700681,0.0,0.6,18,0,3,0,3,3,1,0,1,3,0,3,1,0,3,3,4,2.9064000000000014,67.86400000000005,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C)C12COC(OC1)(OC2)C3=CC=CC=C3
+115,11.207366780045351,11.207366780045351,0.07070861678004547,-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
+116,5.775067082388511,5.775067082388511,0.5290306122448982,0.5290306122448982,0.5978088445050178,198.22899999999998,188.14899999999997,198.09054632,74,0,0.2004550689644383,-0.36920312305080427,0.36920312305080427,0.2004550689644383,1.2,2.0,2.8666666666666667,15.131111010775015,10.16243741330599,2.076487458665435,-2.0025079940572246,2.2410923203677884,-1.960630881413053,6.030526363688138,0.968138188376439,2.553405491347613,2.632878753808557,654.0413933819901,10.41384908344359,8.30574240163763,8.30574240163763,7.270856947829097,4.728147012376267,4.728147012376267,3.532402770537286,3.532402770537286,2.649404585699467,2.649404585699467,1.881032609561029,1.881032609561029,-2.1,5022.548601480755,8.22831854420972,2.696056520661315,1.014887618450936,86.35799286387932,10.30076712495354,0.0,0.0,5.948339280986494,0.0,0.0,4.9839785209472085,4.9839785209472085,0.0,0.0,0.0,24.26546827384644,18.630739768755063,16.550102152848787,0.0,27.88466564830008,0.0,14.53505668968577,7.04767198267719,0.0,5.733667477162185,30.462311845459517,0.0,0.0,5.733667477162185,5.948339280986494,0.0,0.0,14.53505668968577,7.04767198267719,0.0,0.0,30.462311845459517,0.0,21.936326367313583,0.0,56.730000000000004,0.0,0.0,0.0,0.0,5.948339280986494,21.936326367313583,0.0,6.196843571613076,35.88023990431498,9.967957041894417,5.733667477162185,1.8882407407407407,0.0,8.575555555555557,1.0849074074074077,8.69321523053666,0.5290306122448982,7.862979969765684,1.7856075207860922,0.0,1.9137962962962962,0.09090909090909091,15,2,4,0,0,0,1,2,3,4,1,4,0,0,0,0,3,1.7036999999999995,60.42740000000001,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CN1C2=C(C=CC3=C2C=CC=N3)N=C1N
+117,12.729806690954703,12.729806690954703,0.0736768714857634,-1.0646446942974723,0.6492840414760506,406.90600000000023,379.6900000000001,406.15470164399994,152,0,0.3306285481944642,-0.4615711340990359,0.4615711340990359,0.3306285481944642,1.1785714285714286,1.8571428571428572,2.5,35.495705346284886,9.488300706399984,2.674516588135064,-2.56759965435892,2.669241210893422,-2.582841072085537,6.321759260833254,-0.18532868502370087,2.899239231036813,1.790031530359441,828.7837481432018,20.482763184195935,16.841491177209413,17.597420123227867,13.049002039601007,10.022934668172628,10.400899141181856,9.359793293929533,9.76699342067014,8.145107296154967,8.474695517195013,6.76418252568522,7.180076493024291,-1.6199999999999999,1615357.525399857,19.685862339495472,6.186668546599952,2.408853381916123,170.01542773769967,9.473725907600098,6.606881964512918,11.384295757348628,0.0,0.0,11.938610575903699,9.589074368143644,4.794537184071822,0.0,0.0,31.524434396447642,55.93384635994811,28.862024597431663,0.0,23.85733745981556,29.32279541250115,0.0,0.0,28.58369907727774,58.979286101450214,6.606881964512918,22.757431095850627,0.0,0.0,0.0,0.0,0.0,11.600939890232516,29.92978829776525,23.85733745981556,28.58369907727774,53.37823529046652,22.757431095850627,0.0,0.0,0.0,69.67000000000002,16.985346568332318,14.383611552215466,0.0,34.921258842197744,18.059989939552526,24.835569398847298,19.92349450621513,0.0,0.0,19.92349450621513,21.074665797832616,11.15357631611848,6.651515678802385,36.38866340292431,0.6087604455362394,-0.950969518980432,-0.22091307141075567,0.0,6.60163898235169,7.46217220910253,0.0,0.6818181818181818,28,0,5,3,1,4,0,0,0,5,0,6,2,2,0,2,4,3.9456000000000033,103.30800000000005,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,5,0,0,0,2,2,0,0,1,0,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)OCC34C)Cl)C)OC(=O)C
+118,13.64051708118186,13.64051708118186,0.1846683070072872,-5.40090825258674,0.016645411485924928,921.2440000000001,827.5000000000002,920.6353796660002,372,0,0.4695781781875844,-0.4617428726501879,0.4695781781875844,0.4617428726501879,0.5238095238095238,0.9365079365079365,1.3492063492063493,31.20446675197577,9.893477911686224,2.4247690133857067,-2.3282330297382754,2.405283144037141,-2.482025267366493,7.458648304625221,-0.1715648468143333,3.236020184511252,5.67117530342773,1164.2021013631802,46.980423670168506,39.94656390375372,40.84099109475363,30.307811289895945,25.37956066697223,26.90985741031246,18.001413809396283,19.193386221516334,11.887557167337427,12.405617520016296,8.102615405318991,8.680191264269897,-1.7300000000000002,9853349977520.346,61.27,41.68286178959778,37.09918591729213,381.76397604301746,39.37466848169898,36.4852710204877,0.0,0.0,0.0,19.761307699035868,18.907358713927284,4.565048284931329,0.0,0.0,194.13339541807423,25.683286491704038,19.26246486877803,25.049576021348624,62.847075480557585,31.830713168530366,0.0,0.0,5.917906046161393,276.0198003402238,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,86.2411353386797,37.74067009053053,5.917906046161393,245.49996840148233,0.0,0.0,0.0,0.0,214.19,81.43081584066866,48.84960241124568,0.0,19.127803768981575,32.10410811463005,64.20821622926012,102.7331459668162,0.0,0.0,20.771211599071872,13.997473069311916,28.262120863993616,0.0,71.79420611040656,31.03994246816024,0.0,-3.5763224470656905,0.0,23.69221375753626,5.494303055111298,-5.40090825258674,0.9183673469387755,63,5,13,0,0,0,0,0,0,11,5,14,47,0,0,0,0,11.099399999999985,248.95449999999897,0,3,3,0,0,0,0,0,0,0,4,4,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,0,CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC(C(CC(=O)CC(CCCCCCCCCCC)O)C=O)C(C(CO)O)OP(=O)(O)O
+119,11.87879386439812,11.87879386439812,0.0844799277735786,-0.0844799277735786,0.7613485009774978,255.277,242.17299999999994,255.100776656,96,0,0.2773093653869962,-0.49676780295676554,0.49676780295676554,0.2773093653869962,1.263157894736842,2.0,2.6842105263157894,16.46527563503947,10.14208794706369,2.112702534629543,-2.0679540775216614,2.2079533338956776,-2.1333549429753385,5.5958114846043205,0.41461632303397633,2.739258363300279,2.119484814663475,740.3480115262034,13.405412915006313,10.6750253870654,10.6750253870654,9.185871848001627,5.906515270505161,5.906515270505161,4.290518592563219,4.290518592563219,3.0733757891993707,3.0733757891993707,2.0155664210677706,2.0155664210677706,-2.5599999999999996,34810.495280819945,11.525892688251988,4.275761459935913,1.8874657316942447,109.38799583960713,9.720841474747257,11.443439828132366,5.817862777835028,0.0,5.559266895052008,0.0,9.361636831863176,4.9839785209472085,0.0,0.0,0.0,36.75265696523406,12.393687143226153,12.803725536125995,4.736862953800049,0.0,0.0,14.53505668968577,0.0,6.923737199690624,7.109797541277533,52.70688749104488,0.0,22.82475409766439,10.296129848852058,0.0,5.749511833283905,0.0,21.644854230963304,0.0,6.923737199690624,5.693927994848461,41.45369260114441,0.0,17.075242264380485,0.0,59.91,0.0,4.794537184071822,0.0,5.559266895052008,11.51179077268349,17.00689131982936,0.0,30.994321531985666,24.26546827384644,9.967957041894417,4.736862953800049,6.669341479845178,0.0,19.195536192119434,0.0,2.247359922491597,1.423684177374654,7.6297609599395315,3.4934937169312166,1.7107023231698557,1.6301212281285333,0.14285714285714285,19,1,5,0,2,2,1,0,1,4,1,5,2,0,0,0,3,1.9824199999999996,72.09570000000002,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=NC2=CNC(=CN2C1=O)C3=CC=C(C=C3)OC
+120,12.82988032249937,12.82988032249937,0.0,-0.18495464852607713,0.8442100859644112,386.27900000000017,365.1110000000001,385.095996892,136,0,0.26425941465121805,-0.48071760827480353,0.48071760827480353,0.26425941465121805,1.32,2.04,2.68,35.49571720383722,9.836846864113578,2.3579626531249818,-2.445428902827673,2.376041416023701,-2.5681967937483487,6.31302066656983,-0.12050993188736137,2.5877364383666293,1.8224982848266735e-06,704.6236418377373,16.844570503761737,13.957426589742386,15.529852116688568,11.524877143252587,8.288147564137912,8.666112037147139,6.761022938547181,7.197458719019165,5.326816049923487,5.545033940159478,3.8885589659762743,4.101017387300695,-1.4999999999999996,399380.8909517521,18.29584775086505,7.016781919379322,3.3035636300113547,157.39075135031229,19.853471019507335,0.0,12.356393797796823,0.0,11.814359458703011,0.0,9.589074368143644,0.0,0.0,12.407033161179976,11.600939890232516,43.981796240761774,24.65690253147905,11.250837766380558,14.325937321943691,41.50971878479906,0.0,10.216698334856808,5.917906046161393,18.88348407499998,38.188732895778315,22.71881894236154,0.0,5.749511833283905,14.953561288656857,5.687386274683562,5.749511833283905,24.007973051412492,56.04493318362928,4.794537184071822,5.917906046161393,23.19963192162084,12.13273413692322,5.022633313741326,0.0,0.0,61.88,0.0,9.589074368143644,0.0,36.870115413543864,27.940888959567182,32.475912463589744,4.899909730850478,19.18040611960041,0.0,10.216698334856808,16.337802844032566,5.543425217309146,6.162917270303183,28.506612834855233,3.5620664577559418,0.9362146216511293,0.6279345733931777,3.428049545435458,2.262577898536893,3.0861984768144577,1.6617808817231616,0.5294117647058824,25,1,6,0,4,4,1,0,1,4,1,8,2,0,3,3,5,1.9410000000000003,98.02320000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,1,0,0,1,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,4,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4.Cl
+121,10.47270061728395,10.47270061728395,0.14351851851851882,-0.46544753086419743,0.4338214303404571,166.99099999999999,162.959,165.958834728,50,0,0.3496980451162016,-0.45681047596090274,0.45681047596090274,0.3496980451162016,1.6666666666666667,2.3333333333333335,2.5555555555555554,35.49682949391074,10.321357779542291,2.2091268333937015,-1.8755154894931616,2.191680391108252,-1.9302568866378413,6.423922693679398,-0.13485390131740288,2.149738572139386,2.7949469740078734,173.79680833403853,6.8533711511285205,4.486639089319276,5.998496981356184,4.253218857624055,2.360273684662262,3.2727606414963377,1.6272988612141772,2.2725245761358295,1.028421481241228,1.7725989305765704,0.5209607323546147,0.9760671718422052,-0.21000000000000002,137.5832686169207,6.903765642775881,2.5837434938969417,1.1938732930396747,62.38518508301649,4.736862953800049,11.639168316626515,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,11.600939890232516,11.600939890232516,0.0,11.453107975039607,0.0,9.53140013787187,29.171185068416882,0.0,0.0,0.0,0.0,12.486885409483257,10.605390882182864,0.0,0.0,0.0,0.0,0.0,23.20187978046503,18.456190697435105,9.53140013787187,0.0,0.0,10.605390882182864,0.0,0.0,0.0,26.3,5.969305287951849,4.794537184071822,0.0,17.519171761596855,5.573104530069267,0.0,0.0,0.0,0.0,4.736862953800049,23.20187978046503,4.539212962962963,10.842901234567899,10.47270061728395,0.14351851851851882,0.6697530864197534,-0.19702160493827137,0.0,0.0,0.25115740740740744,0.0,0.4,9,0,2,0,1,1,0,0,0,2,0,4,1,0,0,0,1,1.2749,34.558,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(=C(C(=O)O1)Cl)CCl
+122,14.651509045066462,14.651509045066462,0.03798499657215615,-0.5937697803761575,0.22198370843145057,731.968,666.4480000000001,731.4608472799998,294,0,0.3062015061526164,-0.46235849796644607,0.46235849796644607,0.3062015061526164,0.8269230769230769,1.5769230769230769,2.25,16.724119379659772,9.700041139082042,2.524273168516055,-2.4389842631110943,2.540777489499782,-2.5938858280025436,5.98716696796752,-0.31409429069173583,3.6962231323919896,1.2049505310271413,1287.8567523435845,37.266491276713076,32.94066291461004,32.94066291461004,24.967497808728403,19.976056467019085,19.976056467019085,16.49752586325398,16.49752586325398,13.252680972412438,13.252680972412438,10.399788824575179,10.399788824575179,-1.7000000000000004,338130289187.91077,39.97712526446245,17.4004343622772,8.271360535313661,310.91398232449586,42.794813361250874,24.41586555099321,18.363298405035366,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,32.07553471988289,108.55412006285853,39.207045545303345,30.836687173919216,47.483977998544034,11.75255023431679,0.0,4.899909730850478,35.507436276968356,152.93596879490138,35.42473658918698,23.80116485057091,0.0,0.0,0.0,0.0,0.0,0.0,119.53082194415903,47.483977998544034,35.507436276968356,85.48234340509659,23.80116485057091,0.0,0.0,0.0,111.22000000000003,12.393993117083514,9.589074368143644,0.0,96.78069353162309,18.380568498235363,50.518855890551336,0.0,21.3293926238326,13.847474399381248,51.07078841608774,37.89490363040039,49.549572407257294,0.0,30.36152477884288,0.0,0.7633075443699199,0.019836405765129905,0.33877153212391287,10.816980769837054,8.165169029566446,9.151504198904028,0.8536585365853658,52,0,11,3,3,6,0,0,0,11,0,11,9,1,3,4,6,5.487400000000007,194.23299999999915,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,1,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,5,0,0,0,1,8,0,0,0,0,0,0,0,0,0,1,1,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C
+123,10.499726001511716,10.499726001511716,0.33337962962962986,-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
+124,11.529352047186297,11.529352047186297,0.07385222453178875,-4.5937720931398776,0.35121390661825985,415.42800000000005,394.2600000000001,415.11616901199994,154,0,0.39713014470755015,-0.38472433117992966,0.39713014470755015,0.38472433117992966,1.3214285714285714,2.0714285714285716,2.75,32.25181458128624,9.808778481762017,2.499939366536683,-2.5029554006559716,2.385352689926147,-2.6489243580757393,7.804614080116304,-0.00935371185688483,3.0118536988181157,1.5877696092017952,989.8463692666704,20.214813991764814,14.901116352670037,15.717612933597763,13.120012157643057,8.887855027340908,10.253003399011018,7.424387294954341,8.472299270648037,5.687786637954553,6.178181649399682,4.416631484421385,4.982841460455722,-2.2199999999999998,1871824.9078636754,19.111903235636287,6.686108592751132,3.4530865856864943,159.1410502867256,20.307204250644723,6.103966387748303,5.959554568743835,0.0,5.559266895052007,16.088743979853078,19.32367031134506,8.97762261672153,8.417796984328938,0.0,6.923737199690624,12.841643245852019,18.026113943770962,30.42633244680526,22.260159685509713,16.358555150393443,0.0,20.184655376751223,10.910310778797061,50.09883570848312,6.544756405912575,32.5983797247092,0.0,0.0,16.565798897261814,0.0,0.0,0.0,69.6787408754535,14.582086014299314,5.917906046161393,31.56327482813941,20.64784616924092,0.0,0.0,0.0,177.17999999999998,39.89778447954966,23.113398747313287,0.0,23.695515699305776,25.34595422050843,6.06636706846161,0.0,0.0,11.907715720637832,20.193081588439686,8.735835306340071,36.36841831918713,0.0,33.99426950351872,13.83763008366927,-1.2669078529662046,0.3901652035801566,0.27530115822729373,-1.1927049345972967,2.2709339458541296,-4.5937720931398776,0.6666666666666666,28,5,12,0,3,3,0,1,1,9,5,13,4,0,2,2,4,-1.9048999999999974,96.10350000000003,0,1,1,0,0,2,2,0,0,0,0,0,0,0,1,2,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C(CC2CC(NC3=NCC1N23)C(C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O
+125,6.016666666666666,6.016666666666666,0.475308641975309,0.475308641975309,0.5939427326305612,265.95399999999995,261.922,263.906710848,72,0,0.06706847289208437,-0.08268959795554268,0.08268959795554268,0.06706847289208437,0.7142857142857143,1.3571428571428572,2.0714285714285716,35.500445586977364,10.122005125016305,2.062100654285682,-2.03861199744743,2.348419156499922,-1.7725354452014332,6.466002750116547,1.7387652706634011,2.15435569666025,2.8946303513006795,504.93842469911016,10.292528739883945,6.82125896879541,9.84497475286923,6.5922241528750165,3.821313086920665,5.3331709789575745,2.8488205322921814,4.448385385523227,1.9478180349063388,3.488870671217244,1.2549550595564283,1.9821731082181788,-0.1399999999999998,1611.458061101867,10.38024367402169,3.7853847782905268,1.6793904763551333,101.32613255875884,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.47012662939168,23.585325419849628,5.386224214464796,20.090533254965305,0.0,57.176207989859655,0.0,0.0,0.0,0.0,0.0,44.35600152881174,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,0.0,24.26546827384644,20.090533254965305,10.772448428929591,0.0,0.0,0.0,0.0,0.0,0.0,20.090533254965305,10.772448428929591,0.0,18.19910120538483,6.06636706846161,0.0,46.40375956093006,0.0,23.638505291005288,0.0,3.739393424036283,0.0,0.0,7.066545729402872,0.0,0.0,0.0,0.0,14,0,0,0,0,0,2,0,2,0,0,4,0,0,0,0,2,5.4534,63.988000000000014,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=C(C2=CC(=C(C=C21)Cl)Cl)Cl)Cl
+126,15.166264172335602,15.166264172335602,0.0,-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
+127,15.166264172335602,15.166264172335602,0.1749048091458807,-1.133227421695134,0.8001616803131677,361.4170000000001,337.2250000000001,361.180169848,140,0,0.31576150274387693,-0.48064199735545227,0.48064199735545227,0.31576150274387693,1.3076923076923077,2.0384615384615383,2.6538461538461537,19.142262450260198,9.868502885099542,2.4338524220450677,-2.3808922329484377,2.4273269625346416,-2.496671752096575,6.14201425010074,-0.1392734997039892,3.4218079687859464,1.8225298819613986,777.7831175104109,18.585057479767894,15.088143604314618,15.088143604314618,12.37991785310972,9.232205602628506,9.232205602628506,7.668597659636291,7.668597659636291,5.705485268596798,5.705485268596798,4.152164906643838,4.152164906643838,-2.15,1414527.5089845473,17.27317655503886,6.228710733703604,2.7426514928944683,151.5105000252898,20.223135460547994,11.735126887207288,5.783244946364939,0.0,0.0,5.969305287951849,9.589074368143644,4.39041504767482,0.0,0.0,0.0,38.31893620539187,43.826158773643215,11.374772549367124,19.086016810659167,23.127322783683915,0.0,5.316788604006331,5.917906046161393,38.77279930352919,35.97884508535126,23.010490892901494,0.0,0.0,15.116608065707286,15.765187597041944,0.0,0.0,55.12178491110371,4.794537184071822,18.658864086897914,35.68682061300845,6.06636706846161,0.0,0.0,0.0,72.88,23.48767712152408,14.69560176298435,4.39041504767482,29.75534104760249,24.464285361192275,19.386399651764595,0.0,12.990104268152233,9.799819461700956,12.240525803696954,0.0,15.166264172335602,0.0,28.342470925455686,12.792098442032154,1.7381290154950881,-3.1329741830539986,2.2821170328655893,1.965069969345763,6.013491292190787,0.0,0.5789473684210527,26,2,6,1,2,3,1,0,1,5,2,7,3,1,1,2,4,1.79812,96.63900000000005,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1CN(CCN1)C2=C(C(=C3C(=C2)N(CC(C3=O)C(=O)O)C4CC4)C)F
+128,14.3856656274429,14.3856656274429,0.138721560085024,-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
+129,11.300507993639759,11.300507993639759,0.009497059403039021,-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
+130,2.287361111111111,2.287361111111111,0.21777777777777785,0.21777777777777785,0.5609834515133706,176.83499999999998,166.755,177.98044502,30,2,,,,,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
+131,10.028324829931973,10.028324829931973,0.09194444444444416,-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
+132,12.630761420985086,12.630761420985086,0.04203790351181169,-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
+133,10.790496976568404,10.790496976568404,0.8235019316368524,-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
+134,10.596481481481481,10.596481481481481,0.08101851851851882,-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-]
+135,6.25,6.25,0.0,0.0,0.352506380120111,133.899,133.899,133.94415949999998,35,1,3.0,-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]
+136,12.315900188409206,12.315900188409206,0.11344469114806421,-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
+137,9.190586419753087,9.190586419753087,0.0,-3.9444444444444455,0.23425429199624007,186.05600000000004,180.00800000000004,185.946834522,38,0,,,,,1.125,1.125,1.125,,,,,,,,,0.7219280948873623,-2.6666666238888897e-08,60.6641243869299,4.5,2.1971026724636946,3.985957054463526,2.0,0.7825741858350553,3.547722557505166,0.5132771315782925,3.1030419724914124,0.0,0.0,0.0,0.0,3.5,3.6096404744368114,22.54,10.5,56.03061224489796,119.56956698882891,9.78682320550495,0.0,0.0,0.0,0.0,95.46948558937085,0.0,4.565048284931329,0.0,0.0,12.248628994735036,0.0,0.0,0.0,14.351871490436281,107.71811458410589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.046256486282083,98.45868130332876,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,57.53,6.797627491547048,4.565048284931329,0.0,88.6718580978238,0.0,0.0,0.0,0.0,0.0,12.248628994735036,9.78682320550495,9.190586419753087,2.789351851851852,14.992283950617285,0.0,0.0,0.0,0.0,0.0,-3.9444444444444455,0.0,0.0,8,2,3,0,0,0,0,0,0,1,3,8,0,0,0,0,0,-1.9366000000000003,42.477100000000014,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,OP(=O)(O)S.[NaH].[NaH].[NaH]
+138,10.61310466290325,10.61310466290325,0.03366079714203862,-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
+139,11.851387125170147,11.851387125170147,0.18854823493559736,-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
+140,8.36111111111111,8.36111111111111,0.0,-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]
+141,11.743989984882841,11.743989984882841,0.08450255102040827,-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
+142,8.518518518518519,8.518518518518519,3.6296296296296293,-3.6296296296296293,0.29108740544545947,76.083,76.083,75.96276754982,24,0,0.01716710201876316,-0.6723890340062544,0.6723890340062544,0.01716710201876316,1.5,1.5,1.5,28.289442065955583,15.79748831851793,1.2914421969481313,-1.9447328136939046,0.9897726476884106,-2.3403494504972873,6.169502373492602,-0.3539258539434085,0.8112781244591328,2.8030394876740514,26.264662506490403,3.5773502691896257,1.7247448713915894,2.7247448713915894,1.7320508075688772,0.6123724356957946,1.8371173070873836,0.25000000000000006,0.7500000000000002,0.0,0.0,0.0,0.0,-0.38311688311688313,3.2451124978365313,3.616883116883117,0.9990171119203379,4.1920052082361785,24.413885037827626,14.053285600878851,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.170249724093106,0.0,14.053285600878851,9.170249724093106,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.591338934319815,0.0,0.0,0.0,9.170249724093106,4.4619466665590375,0.0,0.0,0.0,0.0,0.0,0.0,63.19,9.170249724093106,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.053285600878851,8.518518518518519,0.0,17.037037037037038,0.0,0.0,0.0,0.0,0.0,0.0,-3.6296296296296293,0.0,4,0,3,0,0,0,0,0,0,3,0,4,0,0,0,0,0,-2.8776,6.440499999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[O-][Si](=O)[O-]
+143,8.586666666666666,8.586666666666666,4.1066666666666665,-4.1066666666666665,0.3718889079454462,175.59699999999998,175.59699999999998,177.89206541982003,26,0,,,,,1.5,1.5,1.5,,,,,,,,,0.8112781244591328,2.8030394876740514,26.264662506490403,3.5773502691896257,1.6329931618554523,3.96335765891742,1.7320508075688772,0.5000000000000001,3.3541019662496856,0.2041241452319316,1.369306393762916,0.0,0.0,0.0,0.0,0.5096103896103894,3.2451124978365313,4.50961038961039,1.7945423019845756,22.022139471732398,30.97061722181039,0.0,0.0,0.0,0.0,0.0,30.40448752886578,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.046125147765423,20.358362381100353,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.94172767732788,0.0,0.0,0.0,20.358362381100353,3.1043974704375437,0.0,0.0,0.0,0.0,0.0,0.0,63.19,20.358362381100353,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.046125147765423,25.759999999999998,-4.1066666666666665,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4,0,3,0,0,0,0,0,0,3,0,4,0,0,0,0,0,-2.8776,6.440499999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[O-][Te](=O)[O-]
+144,12.94949773841278,12.94949773841278,0.12723969274120783,-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
+145,10.827338400380729,10.827338400380729,0.06424107142857127,-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
+146,10.830281557067272,10.830281557067272,0.16446759259259247,-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-]
+147,10.130925925925926,10.130925925925926,0.06870370370370393,-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
+148,11.818277588813302,11.818277588813302,0.16739512471655393,-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
+149,8.743055555555555,8.743055555555555,0.0,-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]
+150,13.521712120518036,13.521712120518036,0.00457815678060669,-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
+151,11.385884616192156,11.385884616192156,0.12157407407407406,-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
+152,0.0,0.0,0.0,0.0,0.3894716068027138,127.6,127.6,129.90403008036,2,2,4.0,4.0,4.0,4.0,1.0,1.0,1.0,,,,,,,,,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]
+153,11.952335837112622,11.952335837112622,0.05351851851851808,-0.6759722222222222,0.7778972526470896,268.31600000000003,252.18799999999996,268.121177752,102,0,0.3343251938252393,-0.4447673922388213,0.4447673922388213,0.3343251938252393,1.45,2.3,3.0,16.560570300932568,9.759309284538515,2.4950056742455877,-2.385256263061844,2.457890521834095,-2.4967973335592855,5.946089631044072,-0.14926252578400045,2.9808922418953667,2.0556418557123033,758.9226869172276,13.905412915006313,11.48770497725203,11.48770497725203,9.653832317450076,6.8502418601781025,6.8502418601781025,5.597408326905455,5.597408326905455,4.513097869258479,4.513097869258479,3.566281374104989,3.566281374104989,-2.07,73073.59241782302,11.731559540606883,3.7318208810306137,1.2674522399803057,116.36542916133533,15.037630078753589,0.0,5.601050810983688,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,12.13273413692322,38.098069472286305,28.236324525460397,6.041840829147961,9.53140013787187,16.872230220032904,0.0,10.30076712495354,0.0,24.98745046274828,7.04767198267719,47.17197239729504,0.0,0.0,5.316788604006331,0.0,0.0,0.0,24.04279662072421,21.55327257178157,0.0,18.050640183084614,36.045069413901054,0.0,10.902924932081056,0.0,54.12,5.601050810983688,4.794537184071822,0.0,12.011146117099809,5.573104530069267,17.500973832239268,10.949675706161791,0.0,26.113796357663304,28.630344833489833,4.736862953800049,5.81412037037037,0.0,15.256738709372637,4.508074452003024,3.447449924414211,-0.22107520786092194,6.180203136810279,4.865573034769463,1.8160475718065003,1.9162013416477701,0.3125,20,2,4,1,1,2,1,1,2,3,2,4,1,0,0,0,4,2.0103999999999997,76.37740000000004,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,2,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC2(C(CC3=CNC4=CC=CC2=C34)NC)OC1=O
+154,10.460090784121137,10.460090784121137,0.06498559145880622,-0.7866360514942554,0.3189173783556326,354.487,320.21500000000003,354.2406241879999,144,0,0.3028511139961321,-0.481230253795681,0.481230253795681,0.3028511139961321,1.16,1.92,2.6,16.365348244753744,9.891979332278899,2.388478784097882,-2.1931542371790163,2.3599790151739706,-2.200608014801867,5.660611836151671,-0.13660698653295605,2.8177026854760974,2.462440540805068,431.8024499631731,18.656489770562878,15.257216125849261,15.257216125849261,11.95159616038172,9.545810860119728,9.545810860119728,7.05270601913682,7.05270601913682,4.911168865654415,4.911168865654415,3.405009741836545,3.405009741836545,-1.1700000000000002,271685.7106362908,21.871963911036506,12.226632993151828,8.655266724154759,150.62657109229514,20.426109579362823,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,50.49028249580417,31.60119253786543,18.75954929201341,18.31189916324491,25.220646763434644,5.969305287951849,0.0,0.0,11.835812092322787,83.02303096926963,0.0,24.304080427335524,0.0,0.0,0.0,0.0,0.0,0.0,44.70731403055957,4.794537184071822,11.835812092322787,64.71113180602472,24.304080427335524,0.0,0.0,0.0,97.99000000000001,24.281204451196757,20.11411936859394,0.0,18.256633715248796,25.683286491704038,25.683286491704038,0.0,6.076020106833881,18.228060320501644,6.923737199690624,5.106527394840706,0.0,0.0,10.460090784121137,38.952057815467334,0.0,-1.0048672652760655,0.0,12.302756323944005,2.1232956750769216,0.0,0.75,25,4,5,1,0,1,0,0,0,4,4,5,12,1,0,1,1,3.0429000000000026,98.14320000000005,1,3,3,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O
+155,12.413554487381372,12.413554487381372,0.09136196145124731,-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
+156,12.279461374030276,12.279461374030276,0.026693286871858124,-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
+157,2.4305555555555554,2.4305555555555554,0.022384259259259354,-0.022384259259259354,0.7751145738725951,277.411,254.22699999999995,277.183049736,108,0,0.06159540698566214,-0.37437544664295114,0.37437544664295114,0.06159540698566214,0.9523809523809523,1.4285714285714286,1.8571428571428572,15.178224038781467,9.705361515785686,2.4651184321242083,-2.3293495018773673,2.4939607403050785,-2.285522658534782,5.501799133361096,0.3751418233823355,2.8102628319543723,2.2690531512256755,587.9026948753506,14.872032720186704,13.082523606962019,13.082523606962019,10.197542523393357,7.705563842074216,7.705563842074216,5.97534708274831,5.97534708274831,4.886618923620364,4.886618923620364,3.816614734721469,3.816614734721469,-2.0199999999999996,96223.39936611771,13.940059105726002,5.40134891166587,2.080258055700088,127.47243372522378,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,66.73969079144999,31.395199005701247,18.786552124880984,5.41499046939678,0.0,0.0,0.0,4.899909730850478,0.0,31.725127320852,7.04767198267719,83.56363308789983,0.0,0.0,0.0,0.0,0.0,0.0,17.98942254267563,5.41499046939678,0.0,31.395199005701247,72.43673010450583,0.0,0.0,0.0,3.24,0.0,0.0,0.0,5.41499046939678,6.041840829147961,6.4208216229260096,16.823942296449825,0.0,0.0,92.53474690435893,0.0,0.0,0.0,2.4305555555555554,0.0,4.165949074074074,0.0,22.393611111111113,3.4034722222222222,4.473842592592593,2.215902777777778,0.3,21,0,1,0,1,1,2,0,2,1,0,1,2,0,1,1,3,4.600500000000004,89.26300000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC=C1C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3
+158,12.787150967302033,12.787150967302033,0.0,-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
+159,11.753773985488191,11.753773985488191,0.20679252195215425,-3.9267754727086364,0.5583100447840691,440.6460000000002,400.32600000000014,440.2596453799999,172,0,0.3028502566661951,-0.4812302620821329,0.4812302620821329,0.3028502566661951,1.0,1.6666666666666667,2.3333333333333335,32.23986712286862,9.44246583751056,2.605551772734478,-2.6093126945517158,2.6811022589041307,-2.54245899289063,7.859806003059274,-0.13740278634185865,3.0147031539614515,1.5024314501342837,778.4657930702099,21.896976746569035,18.847046830234774,19.6635434111625,13.965016166368121,12.14628631606928,13.649505875197091,11.706325509504985,13.40293602679722,10.612663507408927,11.883289308486104,9.016863983634579,9.908083404100113,-0.6200000000000001,4219954.3425868545,22.569549211208315,7.754401621422795,3.637021502598922,181.69398690711506,5.106527394840706,0.0,0.0,0.0,10.118126859033554,5.969305287951849,9.347287057762186,0.0,8.417796984328938,0.0,20.771211599071872,110.54563344502203,6.4208216229260096,5.249938029982174,22.87161143693183,16.087432146985403,0.0,0.0,46.33741721576192,96.65018748124017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.29631757079403,14.912664043105377,46.33741721576192,91.40024945125799,0.0,0.0,0.0,0.0,91.67,21.337370176967575,17.76508404209112,0.0,11.83581209232279,41.928257899894376,31.098276961100815,32.10410811463005,0.0,0.0,20.771211599071872,5.106527394840706,33.10822497098237,0.0,11.070116105080498,8.547227347476491,0.5340973505193837,2.944585176927608,0.0,10.464679415254224,7.17451177313473,-3.9267754727086364,0.9583333333333334,30,2,5,4,0,4,0,0,0,3,2,6,5,4,0,4,4,5.402600000000006,116.5874000000001,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)S(=O)(=O)O)C)C
+160,8.674660808767952,8.674660808767952,0.6881972789115649,0.6881972789115649,0.1826337009849736,243.26899999999998,234.19699999999997,243.079647288,88,0,0.04539240686975166,-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-]
+161,10.403473429495255,10.403473429495255,0.0,-1.5299976904341983,0.3178737238759269,362.072,347.96000000000004,362.0054161079099,127,1,3.0,-0.5487525051587869,3.0,0.5487525051587869,0.5909090909090909,0.7727272727272727,0.9090909090909091,,,,,,,,,2.2171767300907814,-1.8049992523503192e-06,322.5934897520126,15.706742302257043,11.25660759242338,12.360792175541432,9.201285058155639,5.444573320329575,5.444573320329575,3.9093437857460933,3.9093437857460933,2.143280502527914,2.143280502527914,1.4411706207066681,1.4411706207066681,-1.7205194805194803,10500.548993709941,25.245624455521195,12.978153483154097,14.683668045293981,135.44279450740004,45.08045015153147,0.0,0.0,0.0,0.0,17.068678152405656,9.799819461700956,0.0,0.0,0.0,0.0,0.0,39.26853843547545,23.877221151807397,62.14912830393713,23.877221151807397,0.0,9.799819461700956,0.0,0.0,39.26853843547545,0.0,0.0,0.0,20.426109579362823,0.0,0.0,0.0,78.42177088486517,36.246826888692944,0.0,0.0,0.0,0.0,0.0,0.0,198.5,50.056246775457694,39.60425831565011,0.0,35.63438280011217,0.0,9.799819461700956,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.42386348366507,41.613893717981014,0.0,-6.119990761736792,0.0,0.0,-3.2510997732426308,0.0,0.6,22,2,11,0,0,0,0,0,0,10,0,12,11,0,0,0,0,-8.237200000000005,56.52180000000003,4,0,0,0,0,0,0,0,4,4,4,4,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Fe+3]
+162,4.222630385487529,4.222630385487529,0.2920700008398418,0.2920700008398418,0.5146824476562644,254.33700000000002,236.19299999999996,254.15314657599998,98,0,0.1762383933263109,-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
+163,10.580856009070295,10.580856009070295,0.3652314814814812,-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
+164,10.653851545225331,10.653851545225331,0.0743573127044177,-1.064617093491668,0.39841931243149803,324.461,292.205,324.23005950399994,132,0,0.3714513081746383,-0.47537127554939557,0.47537127554939557,0.3714513081746383,0.9130434782608695,1.434782608695652,1.9130434782608696,16.58857344823533,10.054344271307718,2.085615742072419,-2.03540449552492,2.1651674864986017,-1.964550815773012,5.839240954265143,0.06530351180955192,3.008659646021464,1.832940882376385,411.2570410469554,16.75286608774019,14.519047160695921,14.519047160695921,11.23638210521845,9.196568896982024,9.196568896982024,6.16138334325311,6.16138334325311,4.034337074670965,4.034337074670965,2.6284754367391585,2.6284754367391585,-1.4500000000000002,161859.87163666272,19.596403712296983,13.031738502826853,10.03160915871344,139.7691651812696,14.260541285694101,0.0,0.0,5.760247418874442,5.946307760461352,5.969305287951849,0.0,4.794537184071822,0.0,0.0,77.55277505187675,12.487188691387619,6.06636706846161,6.606881964512918,19.055078469765924,5.969305287951849,0.0,0.0,0.0,83.97359667480276,6.606881964512918,17.89298155579766,0.0,5.946307760461352,4.736862953800049,0.0,5.946307760461352,0.0,17.682714647305474,0.0,0.0,94.52838127774903,16.54988507397657,0.0,0.0,0.0,59.67,5.969305287951849,4.794537184071822,0.0,5.760247418874442,12.55318972497427,12.841643245852019,70.27458329772173,6.06636706846161,0.0,6.923737199690624,14.260541285694101,10.429023204457891,0.0,10.653851545225331,8.732966079090087,0.0,-0.8422401459922915,2.9760766372512153,15.706124955477025,2.84419772449074,0.0,0.7368421052631579,23,1,4,0,0,0,0,1,1,3,1,4,15,0,0,0,1,6.057700000000007,92.24030000000008,0,0,0,0,1,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,CCCCCCCCCCCCCCOC1=CC=C(O1)C(=O)O
+165,11.526462585034015,11.526462585034015,0.06919672485870154,-0.2631434240362809,0.7381787483418691,248.28600000000003,232.15799999999996,248.127325752,96,0,0.318796922327743,-0.33620589578352505,0.33620589578352505,0.318796922327743,1.3333333333333333,2.111111111111111,2.7777777777777777,16.169070317928895,10.307607738518877,2.179273436614568,-2.140816645870319,2.035183783890079,-2.378944852256451,5.886780682972165,0.2162998513680314,2.76380214246616,1.6739884458059406,421.34540393888335,12.794682450997078,9.978888647122005,9.978888647122005,8.75402019542349,5.882101003957024,5.882101003957024,3.9659036632849025,3.9659036632849025,2.644095217802758,2.644095217802758,1.725656450812103,1.725656450812103,-2.2399999999999993,18108.43163743828,12.223086904266893,5.902084775086506,3.3761992207090783,105.34768907346243,20.85027554286947,0.0,0.0,0.0,0.0,12.062229024676144,0.0,9.589074368143644,0.0,0.0,18.19910120538483,12.13273413692322,31.866411898333862,0.0,9.589074368143644,17.749615299359707,0.0,15.533486938863138,0.0,0.0,31.49581422765663,30.33183534230805,0.0,0.0,15.950365812018994,15.276460642827207,0.0,0.0,43.14116437917692,0.0,0.0,0.0,30.33183534230805,0.0,0.0,0.0,73.47,0.0,9.589074368143644,0.0,12.062229024676144,26.1790256236503,5.687386274683562,0.0,4.899909730850478,30.33183534230805,15.950365812018994,0.0,0.0,0.0,24.423409593035764,8.12248393454923,0.7443662603930463,0.0,8.88038239733451,0.0,2.3293578146874507,0.0,0.3333333333333333,18,3,6,0,1,1,1,0,1,2,3,6,4,0,1,1,2,0.8332999999999998,68.43510000000002,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,4,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,C1CN(C(=O)N1)CCNC(=O)NC2=CC=CC=C2
+166,12.403985496976567,12.403985496976567,0.06052894305870504,-1.048778790837322,0.7666312890309566,330.29200000000003,316.18000000000006,330.073952788,124,0,0.34200395181898174,-0.49583356666194045,0.49583356666194045,0.34200395181898174,1.2083333333333333,2.0,2.7916666666666665,16.685422771418565,9.946008555595583,2.4268266588885585,-2.1401373222076683,2.5168310494562234,-2.1434152956601857,5.935202671028431,-0.004847851938973366,3.192647355943555,1.937290061273864,957.7910004173652,16.585057479767894,12.684227308833162,12.684227308833162,11.596555450524587,7.66224583120618,7.66224583120618,6.15557090703345,6.15557090703345,4.9210628739309925,4.9210628739309925,3.9050948193436357,3.9050948193436357,-2.51,629982.7542168502,13.88611192229016,4.521460768931419,1.553587365092836,135.22095019059856,28.840794588134905,17.082043808210052,0.0,0.0,6.290026729335213,5.625586319077987,0.0,4.794537184071822,0.0,0.0,0.0,6.076020106833881,18.050640183084614,48.010844009215106,28.840794588134905,10.969244356107037,0.0,0.0,0.0,30.83668717391922,7.109797541277533,45.51494560195707,0.0,11.49902366656781,15.099312226678085,0.0,11.49902366656781,0.0,23.61287906029416,4.736862953800049,0.0,41.23701491967499,27.61615574484145,0.0,10.969244356107037,0.0,98.36,24.123545823909804,15.007591973753232,0.0,17.9021791607844,33.59517100606884,0.0,7.109797541277533,12.3284475168824,6.076020106833881,0.0,18.627739798453494,22.110768009364236,0.0,12.403985496976567,20.946226090744936,0.8258907312925192,0.7442257180650043,1.6992894935752079,0.9475790763836398,0.0,1.4887020502645503,0.35294117647058826,24,2,7,1,2,3,1,1,2,7,2,7,1,0,0,0,5,1.6180999999999999,80.95460000000001,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,7,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=C2C3=C(C(CC3O)O)C(=O)OC2=C4C5C=COC5OC4=C1
+167,10.66844387755102,10.66844387755102,0.226990740740741,-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
+168,13.521046548248929,13.521046548248929,0.021828643622023858,-2.9216611158352226,0.3441335864643148,444.3920000000001,424.23200000000026,444.10564683999985,168,0,0.34201569267223725,-0.49635886213094904,0.49635886213094904,0.34201569267223725,1.125,1.8125,2.46875,16.583536665217874,9.651356365602226,2.8758420753825593,-2.5042579781332406,2.671235213199583,-2.687570680884548,6.046514702843993,-0.2517191669407412,2.865349186837433,1.7997661838097962,1174.7340498336182,23.051677284948276,16.796303867055446,16.796303867055446,15.084424875006896,9.93308394793637,9.93308394793637,8.48559297898334,8.48559297898334,6.9919483249993775,6.9919483249993775,5.678179240532456,5.678179240532456,-3.0499999999999994,14759470.968383353,20.830579624713028,6.484838571078319,2.293726272504685,180.1787757152741,34.316986424016264,34.91979364962232,5.783244946364939,5.601050810983688,0.0,11.594891607029837,4.794537184071822,9.589074368143644,0.0,0.0,30.33183534230805,0.0,18.050640183084614,25.01197670206193,43.906060792159906,11.75255023431679,0.0,0.0,5.917906046161393,41.349812877535065,7.109797541277533,64.20839189295252,0.0,5.749511833283905,10.362449272878036,0.0,5.749511833283905,0.0,68.2995425634048,9.53140013787187,5.917906046161393,28.456963763730663,51.676257600356436,0.0,0.0,0.0,163.73,64.64585547709123,34.809721131578286,0.0,17.07321074385534,0.0,6.06636706846161,25.30889874666236,18.19910120538483,0.0,0.0,13.890876844653445,15.352078257624344,0.0,38.52204267126706,46.13329097379692,-8.886373595607001,-6.311162821482537,9.753654173950213,-3.7588686276979946,0.0,1.2786723014823214,0.4090909090909091,32,4,10,2,1,3,1,1,2,10,4,10,4,2,1,3,5,-0.8720000000000006,103.88670000000002,0,4,1,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,1,2,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,COC1=CC(=O)OC(=C1)C2C3(CC4C(C2(C(C3(C(=O)O4)O)C(=O)C5=CC=CC=C5)O)O)O
+169,13.060579071134626,13.060579071134626,0.03202297801593135,-0.8188587070630724,0.12873907298078854,450.97100000000023,419.7230000000002,450.21461653200004,170,0,0.24300532904875508,-0.37015315250356595,0.37015315250356595,0.24300532904875508,1.1612903225806452,1.903225806451613,2.5161290322580645,35.49566403639787,10.022551725340172,2.293562331700446,-2.236121986438815,2.090479932376827,-2.548534458243537,6.2808208250087025,-0.13128454826172647,3.3004921620015435,2.069572657957977,763.6383898443003,22.63961743368832,17.480279881289416,18.23620882730787,14.901085903164898,10.424957963827909,10.959480447652759,7.509767849449942,7.777029091362366,5.074578702257456,5.337990997337545,3.4223807800744512,3.6086414001734934,-2.6500000000000004,8212984.301830585,24.617928919897032,12.911831004829262,8.54591709222281,186.91222663963953,27.417700766343366,6.041840829147961,11.742799515108775,11.814359458703011,0.0,0.0,19.376016284851133,0.0,0.0,11.600939890232516,30.33183534230805,37.79149438931361,12.965578028838586,17.96368510326626,14.383611552215466,35.1580988640443,0.0,15.950365812018994,16.459739686960038,50.22963060207394,18.96951625679549,35.89528683400505,0.0,0.0,27.417700766343366,0.0,0.0,11.600939890232516,60.652197718051156,20.804433175141472,0.0,31.246737983401033,35.32424007494372,0.0,0.0,0.0,151.7,17.990861387647428,14.383611552215466,0.0,29.57182351857858,25.807221274690605,24.94985114346159,0.0,0.0,30.33183534230805,20.942770544654664,23.068274844556885,0.0,5.72680714761162,41.826581080135966,8.72008153528026,11.521903944511731,-1.2138597022262414,7.478729649063272,2.775542015932806,1.1086587741350338,0.0,0.5238095238095238,31,7,9,0,1,1,1,0,1,5,5,10,12,0,1,1,2,-0.18779999999999747,120.66990000000006,0,0,0,0,0,0,0,0,0,0,3,3,0,0,1,1,3,2,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,C1CC(NC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)CCl
+170,11.361024817334343,11.361024817334343,0.06876543209876496,-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
+171,13.001101295252386,13.001101295252386,0.008274571932129993,-0.8667705539970958,0.4495177678421025,480.68600000000026,432.30200000000025,480.3450892559999,196,0,0.30910740592752234,-0.4651363082918682,0.4651363082918682,0.30910740592752234,0.9117647058823529,1.5588235294117647,2.2058823529411766,16.5350740052748,9.481189175337935,2.62665007563764,-2.556966765509749,2.6575127559218186,-2.54596408018914,5.738942713278187,-0.16174515305467327,3.0926102271769023,1.5765918218048063,755.1783662685439,25.162407748957516,21.983301661508897,21.983301661508897,15.823946065983339,13.714007214880148,13.714007214880148,13.311579267666373,13.311579267666373,11.5399783648959,11.5399783648959,8.948338816493917,8.948338816493917,-0.6900000000000002,25707140.049404595,26.37521757433029,9.315732523060431,4.046660421229576,205.02136584075572,25.162972533162872,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,41.54242319814374,90.78025299947937,0.0,36.94065356166752,29.957509717234693,5.969305287951849,0.0,0.0,58.17322930808469,104.48321848669302,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,57.41816238282079,9.53140013787187,58.17322930808469,80.06735293569982,0.0,0.0,0.0,0.0,107.22000000000001,24.41586555099321,25.220646763434644,0.0,52.80963808047838,30.78142172592311,25.683286491704038,0.0,0.0,6.923737199690624,34.61868599845312,4.736862953800049,5.861931379173442,0.0,13.001101295252386,42.87854983353529,-0.34515185980779406,0.9475911189428559,0.0,1.6138994317188684,13.208745467851623,0.0,0.9642857142857143,34,4,6,3,1,4,0,0,0,6,4,6,5,3,1,4,4,3.390000000000004,129.51820000000012,0,4,4,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
+172,12.962682586923657,12.962682586923657,0.17373267977479712,-0.9146277399848828,0.530647959763309,363.37400000000025,342.20600000000013,363.15426877199997,140,0,0.3062290812464016,-0.4522218243370543,0.4522218243370543,0.3062290812464016,1.4230769230769231,2.230769230769231,2.8461538461538463,16.552852928162007,10.083554509560583,2.3830388740815325,-2.2772450425376336,2.1954880372922183,-2.545811170543272,5.936813592876198,-0.1490779376131099,3.3413555280766927,1.7381836139597804,703.8934465889007,18.681433796945207,14.142410945576273,14.142410945576273,12.452397498181154,8.523331814305303,8.523331814305303,6.451348286236079,6.451348286236079,4.634567586502301,4.634567586502301,3.3175134521067755,3.3175134521067755,-2.9100000000000006,1030293.6116603359,17.89839309295623,7.543538500658856,3.838654918643475,149.0020168820613,25.67120728676625,12.083681658295921,6.103966387748303,11.814359458703011,5.907179729351506,5.969305287951849,19.178148736287287,4.9839785209472085,0.0,0.0,0.0,12.841643245852019,37.69799284115214,6.3273200747645415,23.915011690087336,23.690844476006365,0.0,20.184655376751223,5.733667477162185,50.29175616067428,6.544756405912575,18.21809164122608,0.0,0.0,11.050456081168516,0.0,0.0,0.0,63.29111570070806,30.335833313013342,0.0,31.3772144865525,12.524163646377618,0.0,0.0,0.0,147.48000000000002,41.878492522050585,19.178148736287287,0.0,19.26246486877803,25.080327646613057,0.0,11.22722980561502,6.196843571613076,0.0,15.284745645900749,10.470530430962235,4.953630532459898,0.0,56.359378921359884,2.6466713907785335,6.038902423317557,-1.9127497291769466,-1.587796989166037,3.9323194385013456,0.40297734525909124,0.0,0.5625,26,4,10,0,2,2,0,1,1,6,3,10,6,0,2,2,3,-1.3810999999999969,87.26580000000003,0,0,0,0,0,2,1,0,0,0,4,4,0,0,0,2,2,1,0,0,1,1,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)O3)C(=O)N
+173,12.164236111111112,12.164236111111112,0.10071286848072614,-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
+174,13.154655042582965,13.154655042582965,0.011466357275266681,-5.840977911878013,0.06868872142922762,715.3980000000006,691.2060000000005,715.0481749580003,250,0,0.48954297574446615,-0.45293547225622,0.48954297574446615,0.45293547225622,0.8723404255319149,1.5106382978723405,2.1702127659574466,31.298094666532602,10.019614699655923,2.4944287831733756,-2.2175933055720662,2.659771766528036,-2.3792281472881744,7.661575180595924,-0.05199566584712827,3.5565213726033007,1.3673076314937493,1937.2798756282593,34.14768912319608,23.393757138858682,26.07703871185843,22.034225720016146,12.991342600268029,17.512529573628917,9.667830661362755,14.087801070149618,6.450387626523911,10.253007542886829,4.461761121927626,7.491643448215504,-3.74,15443318359.611385,34.59059766620001,13.404607789980432,8.224624989355679,262.70475739009635,39.887567190612884,24.051953567877412,29.58015250345087,0.0,0.0,29.437396657348366,13.885383993574994,33.441617601707435,8.621262739247173,0.0,42.46456947923127,12.13273413692322,11.126902983393991,18.497653530974457,70.58312883734732,52.202382319932326,0.0,19.51903521063298,0.0,24.539800333979777,12.340549441675103,83.94229824077458,0.0,0.0,5.733667477162185,5.817862777835028,0.0,23.46809136939651,80.87054037855822,36.313880663353075,0.0,32.5073300139695,67.25194376568358,0.0,11.16387793838399,0.0,302.27,60.584078955841065,38.177569823283285,0.0,33.89188864597795,5.563451491696996,6.3273200747645415,35.15988799640234,30.33183534230805,0.0,28.096945463800616,24.994216590267236,59.54514184954646,0.0,74.64681559782433,11.222310288996578,6.638092398795956,-1.3458482840583763,13.71539819498145,-4.15412015035837,-1.066008779119453,-17.11844778327523,0.20833333333333334,47,7,20,0,1,1,2,2,4,16,6,23,12,0,1,1,5,1.4666999999999994,154.98889999999986,0,1,1,1,0,4,0,0,0,0,2,2,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,1,0,0,0,1,2,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)OC3C(OC(C3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
+175,12.543454664273117,12.543454664273117,0.05797783516698796,-0.05797783516698796,0.2661051587353791,373.946,345.7220000000001,373.14784243599996,136,0,0.16807668743791893,-0.293970446790842,0.293970446790842,0.16807668743791893,1.375,2.0416666666666665,2.5833333333333335,35.4956239323094,9.801488399667738,2.3293512803348637,-2.257233948721319,2.308791358890349,-2.311420056225669,7.993533511055897,-0.12538431590105617,2.5056373194312394,2.7779308284110864,470.6555449292649,17.94938298937633,14.770106179929018,16.3425317068752,11.527605765303289,8.57044164451212,10.055632214964763,6.000597759089933,7.967995531076742,3.888054476776079,5.161047654843087,2.9717288887744617,4.021752069712504,-0.7800000000000002,152037.06126844874,21.26306632213609,11.718563846408632,6.994053963066903,153.9250961196015,0.0,0.0,11.566489892729878,0.0,0.0,0.0,19.90675955000148,0.0,11.761884949391115,0.0,38.7929731122304,30.58842300559408,23.626783204712407,17.87702580763802,14.426662951880278,34.92931473235351,0.0,5.480096598121202,5.917906046161393,58.12525774368409,12.359735571259707,22.881365878837194,0.0,0.0,5.480096598121202,0.0,0.0,23.36282483962363,29.17616349397176,14.426662951880278,5.917906046161393,52.87531971370191,22.881365878837194,0.0,0.0,0.0,55.400000000000006,0.0,9.589074368143644,0.0,24.09127790340419,35.782546741885305,18.59449685259881,5.535201928878213,6.076020106833881,18.685622149081738,19.32757099750245,16.43852847396915,0.0,7.316774159801427,30.361997505026906,0.47688894222249734,5.058431495106071,1.0973175231283336,0.0,4.892986637013941,6.573381515478603,0.0,0.6666666666666666,24,1,4,1,0,1,0,0,0,5,1,6,10,1,0,1,1,4.394200000000003,100.96370000000006,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl
+176,12.764754908174371,12.764754908174371,0.022662509448223123,-4.440009406253319,0.7432175312085861,306.24699999999996,297.17499999999995,306.07284556800005,112,0,0.4159869040848781,-0.4231132895248676,0.4231132895248676,0.4159869040848781,0.9545454545454546,1.7272727272727273,2.4545454545454546,19.413178196950767,10.170796590814819,2.3044104121125213,-2.092835652008238,2.3058883745686862,-2.068695039164104,5.377905141414925,-0.1371402232061664,2.9562522543557144,1.9527485890433192,771.0140564943006,15.579139501373252,11.02714851419801,11.02714851419801,10.537824705900112,6.22806620079652,6.22806620079652,4.336465042189693,4.336465042189693,2.8112940094474603,2.8112940094474603,1.812529950459861,1.812529950459861,-2.8999999999999986,141403.45783034252,14.054830304799983,5.472049503210266,2.8993079584775088,122.50412163997058,4.736862953800049,5.749511833283905,0.0,0.0,0.0,12.186763357030312,0.0,0.0,17.853048078169643,0.0,29.36415008214748,40.75860553361779,0.0,11.250837766380558,17.908108096824506,0.0,0.0,20.20725493475596,0.0,6.176298517443475,0.0,60.160755107851486,0.0,17.447362947554304,4.736862953800049,13.171245143024459,11.759976672870742,0.0,20.20725493475596,6.176298517443475,0.0,5.563451491696996,54.59730361615449,0.0,5.687386274683562,0.0,52.830000000000005,11.73975000914047,13.171245143024459,0.0,11.6978511142704,5.749511833283905,16.814537072068404,12.13273413692322,24.26546827384644,6.06636706846161,15.525451999610773,4.736862953800049,44.8687004293606,0.0,0.0,10.790292894935751,-0.6278544133702861,0.4773388684177373,13.348198293576182,-4.440009406253319,0.0,0.0,0.07142857142857142,22,0,5,0,0,0,2,1,3,5,0,8,3,0,0,0,3,3.4734000000000007,70.67200000000001,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,C1=CC=C(C=C1)OC2=NN=NN2C3=CC=CC(=C3)C(F)(F)F
+177,6.3746943499622075,6.3746943499622075,0.09000223083060388,-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
+178,11.705315531485866,11.705315531485866,0.032517794154698354,-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
+179,11.185792548500881,11.185792548500881,0.11504346182917558,-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
+180,12.049344853312205,12.049344853312205,0.043574787939867576,-0.9872242299697658,0.35113267569050977,388.3760000000002,368.2160000000001,388.1270509799999,148,0,0.40409411214278607,-0.44653409091307156,0.44653409091307156,0.40409411214278607,1.3571428571428572,2.107142857142857,2.7142857142857144,16.5842869678637,9.772103364963563,2.677008360231175,-2.441867908866824,2.5635583745322235,-2.5361246500249153,5.7970231728204045,-0.15334045066027266,3.355320204015549,1.802682163441124,898.5134898461889,20.214813991764814,15.467723856634025,15.467723856634025,13.252856521598629,8.948844412053052,8.948844412053052,7.428246313655358,7.428246313655358,5.604112439530576,5.604112439530576,4.655454592627156,4.655454592627156,-2.940000000000001,2648666.2818084466,18.424553809701134,6.301324631221102,2.82203493891057,160.244605601977,24.84416606941281,24.24360513191007,0.0,5.907179729351506,0.0,12.062545358890265,14.383611552215466,4.794537184071822,0.0,0.0,0.0,17.696185628620217,37.81602062862726,18.187648046044224,33.38873759768743,24.255885611371326,0.0,4.899909730850478,5.733667477162185,50.47781650226118,6.606881964512918,28.823088612014207,0.0,5.749511833283905,10.470530430962235,4.794537184071822,5.749511833283905,0.0,53.447409776014325,25.48362189866975,0.0,47.85715406921837,12.13273413692322,0.0,0.0,0.0,124.99999999999999,23.767562557622256,19.178148736287287,0.0,36.76807680837026,23.833885129449556,5.563451491696996,19.913841467842857,10.966276799312087,0.0,0.0,19.944256338562333,16.72111646510456,0.0,47.91840622705183,0.0,5.974461802085134,-0.3344737864281506,2.9088849521289992,0.09779578970145364,2.630475217022836,0.0,0.47368421052631576,28,2,9,0,3,3,1,0,1,7,1,9,4,0,2,2,4,0.8753,93.64790000000004,0,0,0,0,0,0,0,0,0,0,4,4,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,2,0,0,0,0,0,0,1,0,6,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(=O)N1C2C1C3(CC4=C(C=C(C=C4OC(=O)C)C=O)C(C2)O3)COC(=O)N
+181,13.443845284564384,13.443845284564384,0.0831869773978362,-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-]
+182,13.398204666203739,13.398204666203739,0.0023748735031203783,-0.6413589845578542,0.690288795717062,426.4920000000002,399.2760000000002,426.206718944,164,0,0.25655549484939805,-0.3851715130767665,0.3851715130767665,0.25655549484939805,1.2258064516129032,2.032258064516129,2.838709677419355,19.14214880918695,9.91197706508459,2.2647118293617887,-2.310205634675729,2.3248309005363144,-2.3739325293454416,5.794451545647631,0.12939426161822337,3.1769648222021667,1.2396672702755918,1163.5733566939543,21.534804948073724,17.681241408063805,17.681241408063805,15.008040390846983,11.064631058255014,11.064631058255014,8.722993143887884,8.722993143887884,6.770434872129038,6.770434872129038,4.976742477186209,4.976742477186209,-2.579999999999999,18087426.530102886,20.32979285221992,8.163633643455372,3.784882514168512,179.0335308476474,14.529532062664533,17.745591726794125,5.583020141642242,0.0,5.559266895052007,0.0,9.361636831863176,9.374393568622029,0.0,0.0,5.156663257125445,64.25009226306905,41.71738962745841,5.693927994848461,14.020037379488874,10.969244356107037,0.0,19.607651156714486,0.0,57.594474154142944,19.634269217737724,57.145838104948396,0.0,0.0,5.559266895052007,4.39041504767482,0.0,0.0,44.34844776929291,12.965578028838586,12.740958040736519,60.480870905007585,27.51673332643,0.0,10.969244356107037,0.0,84.39,6.103966387748303,14.291479626587348,0.0,11.376487736097902,36.71173033756816,61.23426578237447,12.13273413692322,10.633466716252965,6.923737199690624,15.04055150892313,4.523094936973348,20.381401347373625,0.0,19.877125223455387,15.267085009843083,2.8980624779910573,0.488565402225426,4.58054630301087,3.3796144632623983,5.127599772838154,0.0,0.5217391304347826,31,1,7,0,2,2,1,2,3,7,1,8,4,0,1,1,5,3.0813200000000016,113.51380000000005,0,1,1,0,0,3,0,0,0,0,0,0,0,0,0,4,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
+183,11.060051965230537,11.060051965230537,0.06054106827916317,-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
+184,13.117215723975214,13.117215723975214,0.034984410539290245,-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
+185,12.946203703703704,12.946203703703704,0.21240740740740716,-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
+186,10.490462962962962,10.490462962962962,0.2777777777777781,-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
+187,10.892227256884873,10.892227256884873,0.06234731314727693,-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
+188,10.620096371882086,10.620096371882086,0.3924074074074071,-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
+189,11.755078813932979,11.755078813932979,0.03147648179642237,-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
+190,12.500277850267755,12.500277850267755,0.16442113784599455,-1.7478964267423727,0.547343425101295,446.4960000000001,416.2560000000002,446.19406791999984,174,0,0.3353353953285788,-0.4792421912848908,0.4792421912848908,0.3353353953285788,1.09375,1.875,2.625,16.7081713794625,9.554570191882005,2.5430609728746227,-2.4793348264974986,2.5917498387083135,-2.6071006731002675,5.868118000419494,-0.2706923865278179,3.07771631113363,1.346740537058054,930.5743346227251,22.783728092517162,18.01534119206045,18.01534119206045,15.20223305095088,11.457147002542241,11.457147002542241,10.047069617955367,10.047069617955367,8.472243719720439,8.472243719720439,6.686548179918496,6.686548179918496,-2.0,19632986.255161073,21.825259515570934,7.796982167352538,3.27062970677776,185.70410623240429,29.89983548696292,29.844655942893752,6.103966387748303,6.290026729335213,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,0.0,12.990104268152233,73.11746337343145,11.83581209232279,0.0,39.488909855106556,11.75255023431679,0.0,0.0,17.250802561719567,82.0724652637365,0.0,29.32600418877882,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,62.88455209400802,20.7467589448697,17.250802561719567,56.07265434387607,18.19910120538483,0.0,0.0,0.0,133.52,36.67519756828027,30.015183947506465,0.0,5.41499046939678,35.70729654105904,37.667559606327046,5.563451491696996,6.06636706846161,12.13273413692322,6.923737199690624,9.473725907600098,10.94847324426405,0.0,23.808092460141832,39.26303372420665,2.262729750287037,0.7726529395922335,5.691071586041824,-2.6497294120149766,2.153675707481346,0.0,0.6666666666666666,32,4,8,3,1,4,1,0,1,7,4,8,3,2,1,3,5,1.3827999999999991,111.01120000000007,1,3,3,0,0,0,0,0,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,5,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O
+191,11.897277966742251,11.897277966742251,0.12704743008314434,-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-]
+192,11.698157963802805,11.698157963802805,0.051687006592760376,-1.2058657459897535,0.3158625712650216,321.355,302.20300000000003,321.09945632800003,120,0,0.3224707070330219,-0.48008628646213053,0.48008628646213053,0.3224707070330219,1.2380952380952381,1.8571428571428572,2.3333333333333335,32.16636430938929,10.13605814204335,2.2125734201632006,-2.1692166239691364,2.004051402458139,-2.4910610390780166,7.98188151602598,-0.13862936035797555,2.408429408190557,4.345457344744216,403.4198046233957,16.41384908344359,11.4961465756343,12.312643156562027,9.772963365427639,6.03714909131168,7.430995941429032,4.170390140335715,5.081073742858675,2.3984877921979058,3.0651544588645723,1.3120657819980401,1.8801071637420175,-1.81,22029.903796719023,19.19,9.995003606519518,8.865942274117428,125.18595316595679,26.58029947485626,18.628438064208495,0.0,11.814359458703011,0.0,11.938610575903699,19.178148736287287,0.0,11.761884949391115,0.0,0.0,12.676590806437414,12.1736752296728,0.0,29.3912035259687,35.51485498399782,0.0,10.633577208012662,5.733667477162185,24.925324904147942,18.55337919617077,0.0,0.0,0.0,16.367244685174846,0.0,0.0,11.761884949391115,64.60308567875481,19.178148736287287,0.0,12.841643245852019,0.0,0.0,0.0,0.0,158.82,42.3814080988152,19.178148736287287,0.0,18.59449685259881,0.0,0.0,11.761884949391115,6.255769183511404,0.0,10.633577208012662,15.946722266843597,0.0,1.3017974458301838,44.215824711967144,21.66052760322942,5.266854949420336,-3.2556807189256682,-2.0245466418635614,1.5401104967162869,-0.5382211797074712,0.0,0.6363636363636364,21,6,9,0,0,0,0,0,0,6,5,10,10,0,0,0,0,-1.7728999999999973,75.80340000000002,2,0,0,0,0,0,0,0,2,2,4,2,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
+193,7.358277168892249,7.358277168892249,0.5193163685227178,0.5193163685227178,0.578165378906081,182.226,172.146,182.08439832,68,0,0.05397782181943882,-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
+194,11.084444444444443,11.084444444444443,0.13425925925925908,0.13425925925925908,0.5661324450797303,155.197,142.093,155.094628656,62,0,0.1357125677335312,-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
+195,5.278549382716049,5.278549382716049,0.39814814814814836,-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
+196,9.430555555555555,9.430555555555555,0.5034722222222223,-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
+197,10.454125094482237,10.454125094482237,0.26057445200302354,-1.5055848450491307,0.8409350141514617,232.23499999999996,220.13899999999995,232.073558864,88,0,0.3356429196934211,-0.4896018649674403,0.4896018649674403,0.3356429196934211,1.1764705882352942,1.8823529411764706,2.6470588235294117,16.49691137806888,10.111058672671058,2.137116895084053,-2.103655101047725,2.2456583702446102,-2.2638611280172256,5.877412038541338,-0.14758045617837695,2.352979716951893,2.213144491700189,530.4354299187892,12.250712376627058,9.036832706631198,9.036832706631198,8.181540550352057,5.1970197426604114,5.1970197426604114,3.642324319717223,3.642324319717223,2.4313968448023466,2.4313968448023466,1.5615570731487958,1.5615570731487958,-2.07,8588.37596687441,11.41643449113727,4.842514199202411,2.541500107231918,98.07142882836467,14.94991774348146,12.356393797796823,6.103966387748303,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,36.39820241076966,11.452591282926406,5.386224214464796,0.0,19.74445492755328,16.74175371688144,0.0,0.0,0.0,6.103966387748303,6.606881964512918,42.46456947923127,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,28.89320842989448,4.794537184071822,0.0,0.0,42.46456947923127,0.0,10.772448428929591,0.0,66.76,12.073271675700152,4.794537184071822,0.0,6.606881964512918,5.749511833283905,10.772448428929591,0.0,6.06636706846161,36.39820241076966,0.0,14.94991774348146,5.311527777777778,0.0,10.454125094482237,19.583585285966237,0.0,-0.7142252981439485,13.13114643696985,-1.5055848450491307,-0.26057445200302354,0.0,0.15384615384615385,17,2,4,0,0,0,2,0,2,3,2,4,4,0,0,0,2,1.6640999999999995,63.08560000000003,1,1,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C=CC=C2OCC(C(=O)O)O
+198,10.964475584215169,10.964475584215169,2.9324492945326277,-6.555844907407409,0.3140873069335237,473.8260000000002,473.8260000000002,473.7543244194598,144,0,0.28038160816306723,-0.7556217318974306,0.7556217318974306,0.28038160816306723,0.3333333333333333,0.4166666666666667,0.5,31.340006152608645,15.651883438279492,2.355244596027213,-2.4064917104310184,2.7393718826778044,-2.2108185024690625,7.7332301481903905,-0.2612203135701319,1.9804727604017673,3.400098856537511,574.7231736947388,19.242640687119287,10.031750801349284,15.398313947348777,10.242640687119286,4.381780460041331,13.145341380123984,3.1731795215563863,12.458926256008958,1.2000000000000004,10.800000000000006,0.8242896419349455,9.028575721214356,0.8999999999999997,23955.79850981978,22.94016064257028,6.81011242060193,8.06623702822394,130.1128156969716,29.36046961651485,0.0,0.0,0.0,46.93618273879303,0.0,27.390289709587975,25.86378821774152,0.0,0.0,0.0,0.0,0.0,0.0,82.61454754384435,46.93618273879303,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.36046961651485,0.0,0.0,46.93618273879303,0.0,53.25407792732949,0.0,0.0,0.0,0.0,0.0,0.0,296.15999999999997,46.93618273879303,56.750759326102816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.86378821774152,0.0,83.38154927248678,0.0,65.786853505291,0.0,0.0,0.0,0.0,0.0,0.0,-39.33506944444444,0.0,24,0,18,0,1,1,0,0,0,18,0,24,0,0,1,1,1,-3.09,52.14900000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[O-]P1(=O)OP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(O1)[O-])[O-])[O-])[O-])[O-]
+199,9.681805555555556,9.681805555555556,2.9972993827160495,-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
+200,10.406634385235575,10.406634385235575,0.8300866612076934,-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
+201,8.743055555555555,8.743055555555555,0.0,-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]
+202,0.0,0.0,0.0,0.0,0.3095160441064719,27.99,26.982,27.98826650218,2,0,,,,,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]
+203,0.0,0.0,0.0,0.0,0.3351387731105991,43.989000000000004,42.981,43.98318112217999,8,0,3.0,-0.8696814924318097,3.0,0.8696814924318097,1.0,1.0,1.0,,,,,,,,,0.0,0.0,2.0,0.0,1.0245638646895838,2.1792644030688355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.49246753246753233,0.0,22.892018441331857,1.492467532467532,0.5230582497671109,23.722744180304787,5.476191835881363,0.0,0.0,0.0,0.0,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.476191835881363,17.36106511960754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.837256955488904,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,0.0,0.0,0.0,22.837256955488904,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2,1,1,0,0,0,0,0,0,1,0,2,0,0,0,0,0,-0.5576,7.6898,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,[OH-].[Al+3]
+204,11.696450932224742,11.696450932224742,0.08550359032501875,-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
+205,10.781296296296297,10.781296296296297,0.06999999999999984,-0.22574074074074102,0.6807462167730345,238.37099999999998,212.16299999999995,238.193280072,98,0,0.06366344408054934,-0.39278300561612517,0.39278300561612517,0.06366344408054934,0.8823529411764706,1.5294117647058822,2.176470588235294,16.28208609277289,9.625573905938179,2.7308228757421933,-2.4499876102651132,2.7349084541163604,-2.463840343708988,5.215384405558363,-0.08495993817974674,2.4420838432908165,2.1527479806239076,350.8309825721512,12.637828201504695,11.532255392504611,11.532255392504611,7.739634404407375,7.101331645522446,7.101331645522446,7.9449443983586425,7.9449443983586425,6.887539275708799,6.887539275708799,5.73042226394524,5.73042226394524,-0.08,6295.692148003725,11.97965252604714,3.0801298282306875,1.1443323258966625,104.41941467318638,10.213054789681411,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.11577042168851,41.928257899894376,5.41499046939678,12.207932775496605,10.213054789681411,0.0,0.0,0.0,28.080783500513125,65.58616806596312,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.420987565178017,0.0,28.080783500513125,53.37823529046652,0.0,0.0,0.0,0.0,40.46,0.0,10.213054789681411,0.0,34.37081022984834,5.917906046161393,6.4208216229260096,19.26246486877803,0.0,0.0,27.694948798762496,0.0,0.0,0.0,0.0,21.20078703703704,0.2407870370370373,0.5868055555555551,0.0,3.964074074074074,9.09087962962963,0.0,1.0,17,2,2,3,0,3,0,0,0,2,2,2,0,3,0,3,3,2.5806000000000013,67.45660000000005,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CCCC2(C3C1C(C2(CC3O)C)O)C)C
+206,10.788194444444445,10.788194444444445,0.2546296296296293,-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
+207,0.0,0.0,0.0,0.0,0.34414479614095655,58.693,58.693,57.93369716027,7,1,3.0,3.0,3.0,3.0,1.0,1.0,1.0,,,,,,,,,0.0,0.0,0.0,0.0,0.31622776601683794,1.3038404810405297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.49350649350649345,0.0,1.4935064935064934,0.5198222829801779,4.5987696514012315,17.4152303796158,0.0,0.0,0.0,0.0,0.0,16.49142383285033,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.49142383285033,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.49142383285033,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.49142383285033,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,-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,[Ni+3]
+208,10.779498299319728,10.779498299319728,0.1263425925925925,-0.878501511715797,0.7353182919951015,212.249,196.12099999999998,212.116092372,84,0,0.30609087644384536,-0.48102519557159856,0.48102519557159856,0.30609087644384536,1.6666666666666667,2.3333333333333335,2.7333333333333334,16.366837691642463,9.904957615120527,2.2338870930338617,-2.1769171415130355,2.1648799158819965,-2.2564340962038485,5.694304231443372,-0.14309438963724916,2.5905642389164187,2.695246812280002,335.1634209247852,11.422285251880869,8.920717311595295,8.920717311595295,7.057749310264366,4.847459614723753,4.847459614723753,3.769574091732655,3.769574091732655,2.718935444634391,2.718935444634391,1.4509978313539325,1.4509978313539325,-1.36,2471.3982839262635,11.713313782991202,4.929027243087918,2.791756171259474,88.37476741326516,14.780154437472765,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,4.9839785209472085,0.0,0.0,6.923737199690624,6.4208216229260096,31.46323155981304,12.245226120925935,15.007591973753234,5.969305287951849,0.0,9.551078168738563,18.883484074999977,13.344558822616634,6.606881964512918,18.21809164122608,0.0,0.0,0.0,0.0,0.0,0.0,32.34032021088474,18.26303078967502,11.835812092322787,12.617665194539086,12.524163646377618,0.0,0.0,0.0,75.35,11.887211334113243,4.794537184071822,0.0,12.52478801067431,6.4208216229260096,5.693927994848461,0.0,19.447900846068244,11.614771630468544,4.9839785209472085,10.213054789681411,1.830585789871504,0.0,14.726656746031747,17.989954176114892,0.9325462962962965,-1.6953533635676494,0.0,3.881843820861678,1.4843603552532123,1.849406179138322,0.6,15,2,5,0,0,0,0,1,1,4,2,5,5,0,0,0,1,0.29179999999999984,54.287600000000026,1,1,1,0,0,2,0,0,1,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C(CC1=CN=CN1C)CO)C(=O)O
+209,11.563305695760603,11.563305695760603,0.043968061504437994,-4.270278565129756,0.2816876054859964,370.2220000000001,359.1340000000001,370.0539167019999,132,0,0.4722360989514043,-0.38553760568601747,0.4722360989514043,0.38553760568601747,1.52,2.32,3.08,31.204696462155965,10.12679724441194,2.5268503944339162,-2.2745723795197246,2.5251952205120767,-2.386857030934734,7.470217717221264,-0.06599433176640042,3.063304121998196,1.820975697634778,942.8737526582099,17.767220234572108,12.276337513179337,13.170764704179252,11.90981538159378,6.9384710415837025,8.433916156594032,5.292408270436252,6.698537214917898,3.84164741015205,4.826852918270908,2.8086668049078245,3.772922463097491,-2.3100000000000005,624402.4690992583,16.17429617375538,5.607963181325138,2.526678043304779,137.95651834978116,20.470469428555415,24.639219238009453,23.20964188695389,5.948339280986494,0.0,7.822697123132171,13.61459397121499,19.516983847772956,0.0,0.0,0.0,10.64537912441465,4.911711647252464,6.606881964512918,28.349344559748193,30.752777120337683,0.0,19.51903521063298,5.114250125629398,24.53980033397978,12.340549441675103,16.770160720802256,0.0,0.0,5.733667477162185,11.766202058821523,0.0,7.822697123132171,54.43775533598399,18.349405562155013,0.0,6.22790117073487,11.44157020039394,0.0,21.606718584421706,0.0,203.59999999999994,32.36249745711195,14.564987282524509,0.0,29.536961961718433,0.0,0.0,10.894419722555895,0.0,0.0,29.501644497435304,20.525406591459305,28.014847304688125,0.0,23.979103676700927,13.965437177185688,14.794120168109842,-0.12223894907757193,0.0,-3.298102254276197,-0.2573330026455025,-4.270278565129756,0.5,25,4,14,0,2,2,0,2,2,11,3,15,2,0,2,2,4,0.12439999999999996,79.10849999999999,0,1,1,1,0,4,0,0,0,0,0,0,0,0,0,7,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3N=[N+]=[N-])N)O)OP(=O)(O1)O
+210,10.284722222222221,10.284722222222221,0.18402777777777768,-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
+211,11.129605536659108,11.129605536659108,0.059905517762661065,-0.4811545729402871,0.5720547808925784,260.289,244.16099999999994,260.104858992,100,0,0.1687512383971076,-0.5072732282465303,0.5072732282465303,0.1687512383971076,1.105263157894737,1.736842105263158,2.263157894736842,16.304854069151734,9.8991245291636,2.219026814698878,-2.1689757958595215,2.452304748230915,-1.9635998376650996,6.070292418334437,0.11166564135648861,2.3063547680872687,3.1168718032542153,671.8804015760692,14.317472766266278,11.059290153722241,11.059290153722241,8.879116515310287,6.043273999593582,6.043273999593582,5.00372314935849,5.00372314935849,3.2511300853506784,3.2511300853506784,2.4630508536234745,2.4630508536234745,-2.2299999999999995,14338.607593198549,13.207529629680065,4.461089378270424,1.890550975501641,110.48200157984701,15.319582184522117,5.749511833283905,17.785184189697365,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,19.913841467842857,29.85768602047542,10.949675706161791,5.563451491696996,20.11411936859394,17.058608952059146,0.0,0.0,0.0,26.689117645233264,0.0,28.823088612014207,0.0,17.248535499851716,0.0,0.0,17.248535499851716,0.0,21.60574270765167,0.0,6.923737199690624,41.25027210470545,12.13273413692322,0.0,10.772448428929591,0.0,77.75999999999999,5.749511833283905,20.11411936859394,0.0,28.36660541889099,17.235836229291348,5.563451491696996,6.06636706846161,6.06636706846161,20.771211599071872,0.0,0.0,0.0,0.0,11.129605536659108,30.895058578987147,1.2503136810279674,-0.9124489795918367,3.3119784580498863,0.4410185185185185,5.551140873015873,0.0,0.26666666666666666,19,3,4,0,0,0,2,0,2,4,3,4,2,0,0,0,2,3.2009200000000018,73.15590000000002,0,0,0,0,0,0,0,3,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)O)O)C=O
+212,9.967082860922147,9.967082860922147,0.2531944444444445,-0.2531944444444445,0.33249044213582435,148.63299999999998,135.529,148.065492716,54,0,0.13732484489916594,-0.30173647668242204,0.30173647668242204,0.13732484489916594,1.5555555555555556,2.2222222222222223,2.6666666666666665,35.49574398458087,10.15544666669969,1.9855005060292241,-1.972903245135882,2.0536015044310783,-1.976449292140092,6.269906933538949,-0.10720291078098676,1.8853475857946647,2.96362233860398,73.31640245632482,7.112884175122364,5.769340426598532,6.525269372616987,4.3080604124904465,3.4026085556152523,3.839044336087237,2.147858447296665,2.7084414625603332,1.2311126424621694,1.55219943267289,0.6573817542201874,0.8116851041822793,-0.040000000000000036,94.26737928973323,8.960000000000003,6.08562814070352,5.836965253005683,61.393692041134635,4.794537184071822,6.286160523129555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,26.186202068468653,6.4208216229260096,0.0,5.3770878682057255,4.794537184071822,17.88710041336207,0.0,0.0,0.0,37.984111559600386,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,11.66324839133528,4.794537184071822,0.0,32.60702369139466,0.0,0.0,0.0,0.0,17.07,0.0,4.794537184071822,0.0,5.3770878682057255,0.0,19.127803768981575,12.841643245852019,0.0,0.0,6.923737199690624,11.600939890232516,0.0,5.532945011337867,9.967082860922147,-0.2531944444444445,0.0,0.0,0.0,5.068495842781558,2.1291151738473166,0.0,0.8571428571428571,9,0,1,0,0,0,0,0,0,1,0,2,5,0,0,0,0,2.373,39.84700000000001,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CCCCCC(C=O)Cl
+213,11.49164343978332,11.49164343978332,0.2790190381708242,-0.36880312001343696,0.595829511443028,251.326,230.15799999999996,251.152143532,100,0,0.3737085204277459,-0.4597837516448688,0.4597837516448688,0.3737085204277459,1.5555555555555556,2.4444444444444446,3.1666666666666665,16.543614971462905,10.037534230800599,2.172303856074069,-2.326398660445285,2.158172427130348,-2.3792091493457117,5.856097812982065,0.04400423377222549,2.8999252355277703,1.6214136742662204,361.12582571842415,12.794682450997078,10.931107011955886,10.931107011955886,8.770856947829097,6.7183446133819285,6.7183446133819285,4.8475460486287485,4.8475460486287485,3.4857543687514005,3.4857543687514005,2.3881351742858983,2.3881351742858983,-1.29,20238.57821874831,13.148968882245832,6.5912420733460655,3.6009287705668385,107.90422337376467,14.053923621703873,0.0,0.0,5.760247418874442,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,6.4208216229260096,44.863692611304444,12.586597235060536,12.870044960151976,13.948551074925216,5.969305287951849,0.0,4.899909730850478,0.0,38.64886452054263,19.696394776338067,24.156144551436718,0.0,0.0,0.0,0.0,0.0,0.0,36.607450624288354,4.736862953800049,0.0,43.16180829434092,22.813048069615622,0.0,0.0,0.0,42.68,0.0,4.794537184071822,0.0,11.729552706826292,12.648722793660879,12.965578028838586,32.07038427032966,12.13273413692322,0.0,11.823646930541102,9.154013890853395,10.127755016364775,0.0,13.968060437137819,0.0,0.0,-0.08978408184261277,3.972821838037837,6.274449836829436,4.913363620139414,0.0,0.6428571428571429,18,0,4,0,1,1,0,1,1,4,0,4,5,0,1,1,2,2.7009000000000007,68.49350000000004,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,CC1CCCCN1CCCOC(=O)C2=CC=CO2
+214,12.60347950099844,12.60347950099844,0.12199984777861772,-0.14669598240530823,0.5849333419008709,366.5460000000002,328.24200000000013,366.288243076,150,0,0.30657668931742477,-0.4463168875228905,0.4463168875228905,0.30657668931742477,1.1153846153846154,1.8461538461538463,2.5384615384615383,16.555536368752865,9.779154685509498,2.3891341463528755,-2.430093427693838,2.331030480830409,-2.5069765163883244,5.820774850155563,-0.16586231404077179,2.6579845452452333,1.991263144751986,454.53714366983394,18.940946820939047,17.043611025385506,17.043611025385506,12.583248657969115,10.77084117045245,10.77084117045245,7.949009782648776,7.949009782648776,5.993617044835631,5.993617044835631,4.26346440006318,4.26346440006318,-0.94,634429.0151354943,21.361093939306485,11.028715702902788,6.052325380565122,158.98268777870445,9.636772684650527,5.783244946364939,6.22790117073487,0.0,0.0,5.969305287951849,14.48898409899412,0.0,0.0,0.0,33.61285484492389,31.725127320851996,51.35939653858973,0.0,14.325937321943691,11.75255023431679,0.0,9.799819461700956,11.835812092322787,78.36568575321482,32.72378202956288,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.504052896315486,14.325937321943691,11.835812092322787,72.13778458247995,0.0,0.0,0.0,0.0,49.85,0.0,9.589074368143644,0.0,18.115112504848113,24.542794238378352,58.40706852126691,12.841643245852019,0.0,6.923737199690624,23.647293861082204,4.736862953800049,5.7602928897301195,0.0,29.27594071639578,0.0,0.0,0.7622548355124115,0.0,7.466527887283451,11.06831700441157,0.0,0.9047619047619048,26,0,5,0,2,2,0,0,0,5,0,5,9,0,2,2,2,3.4689000000000023,103.83800000000008,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCCCN1CCC(=O)C(C1)C2CCN(C(C2)OC(=O)CC)CCCC
+215,10.58712962962963,10.58712962962963,0.31256944444444446,-0.31256944444444446,0.6949683663369259,197.32199999999995,174.13799999999995,197.177964356,82,0,0.06997024387337111,-0.3895029541433187,0.3895029541433187,0.06997024387337111,1.0714285714285714,1.6428571428571428,2.2142857142857144,16.285105723091906,9.721878687570896,2.3847784689987566,-2.4315737759399005,2.3803380650690285,-2.47766660352397,4.91548748461286,-0.07375041508650292,2.2417365089818464,1.9302340361787664,178.76075065686052,10.018661569058182,9.335738490868472,9.335738490868472,6.706125346826439,6.1155544219927,6.1155544219927,5.241785292666019,5.241785292666019,4.21797965275206,4.21797965275206,3.053922110332295,3.053922110332295,-0.08,2008.5959120477344,10.438224094185971,4.19461073597315,2.1156875857338817,87.29601940153317,10.006437125691184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.26246486877803,38.64886452054263,13.08951281182515,5.601050810983688,5.106527394840706,0.0,0.0,4.899909730850478,5.917906046161393,50.54680217146576,20.13718479450234,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.74467273117722,0.0,5.917906046161393,44.94575136048208,0.0,0.0,0.0,0.0,23.47,0.0,5.106527394840706,0.0,5.601050810983688,5.917906046161393,25.93115605767717,32.10410811463005,0.0,0.0,11.947581713527669,0.0,0.0,0.0,2.3306512188208615,10.58712962962963,-0.31256944444444446,0.6018055555555553,0.0,8.570314074703955,2.1527777777777777,2.1532245212899976,1.0,14,1,2,1,1,2,0,0,0,2,1,2,1,1,1,2,2,2.0234,58.25580000000005,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN1CCC(CC1)(C2CCCCC2)O
+216,11.849803004535147,11.849803004535147,0.11087396069538946,-2.266203703703704,0.49666054743286997,411.45100000000014,382.21900000000016,411.1893168879999,162,0,0.33542658750566945,-0.4792396497629858,0.4792396497629858,0.33542658750566945,1.1379310344827587,1.6551724137931034,2.0689655172413794,16.55586011384803,9.764197885246539,2.4406604044933973,-2.449063597685707,2.4038719223452802,-2.496069930027006,5.8252838658839305,-0.17403834837428392,2.69491941954648,3.5868419270988375e-07,676.9814298663945,22.18986996538249,16.81629041761844,16.81629041761844,13.5454542875164,9.323755690354886,9.323755690354886,7.062579352576427,7.062579352576427,4.898675895057319,4.898675895057319,3.214693127972606,3.214693127972606,-2.49,1316716.0690350537,24.547721614485095,10.891882630996259,6.518130298535936,169.07547292967504,30.062882264013346,5.601050810983688,12.207932775496605,0.0,0.0,17.90791586385555,4.794537184071822,9.589074368143644,0.0,0.0,44.179309741689295,12.611123474374185,31.849062103838563,0.0,39.54658408537833,17.90791586385555,0.0,4.899909730850478,5.917906046161393,44.498101231713555,20.13718479450234,35.89528683400505,0.0,0.0,0.0,0.0,0.0,0.0,75.5790527440678,24.7215253169992,5.917906046161393,32.25256913693026,30.33183534230805,0.0,0.0,0.0,144.60000000000002,29.74759416238399,14.383611552215466,0.0,5.969305287951849,12.338727669087403,25.073785926448156,0.0,0.0,25.122838405075452,31.00405305014151,25.162972533162872,5.909166666666667,0.0,33.690767195767194,32.52592592592593,0.6651157407407413,-3.3525869236583516,10.178363803854875,-3.243158541194256,5.9249622071050645,2.1181105914588056,0.55,29,4,9,0,1,1,1,0,1,7,4,9,6,0,1,1,2,0.6841000000000004,103.06620000000008,2,2,2,0,0,0,0,0,2,2,3,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2.C(C(C(=O)O)O)(C(=O)O)O
+217,12.379546195246952,12.379546195246952,0.0,-1.1467559401670953,0.2893892451561636,555.7090000000003,506.31700000000035,555.3407321479998,224,0,0.3306609997810494,-0.457979662083263,0.457979662083263,0.3306609997810494,1.0,1.7435897435897436,2.4358974358974357,16.702400203191466,9.42906083384613,2.6740065434191806,-2.6351742992145333,2.695840407645832,-2.6282242118068013,5.8498787609135094,-0.2910143652575596,3.4076642929639624,1.7639980089398402e-06,961.0427162383287,26.327698166887174,23.473904990496308,23.473904990496308,17.475836413065142,14.499764850858496,14.499764850858496,13.592295464650828,13.592295464650828,12.17664995737259,12.17664995737259,9.845400961722222,9.845400961722222,-1.1100000000000003,245846843.44692272,30.839526017497338,10.62021184831383,4.500560123493938,230.41929687656884,46.21622219484718,18.814814740009524,6.290026729335213,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,13.847474399381248,99.37085099013635,11.49101057623066,23.850824415628253,45.27709190175681,5.969305287951849,0.0,0.0,40.23527260060132,120.90739012586604,6.606881964512918,11.64912463690315,0.0,0.0,5.733667477162185,0.0,0.0,0.0,81.19693702920969,19.005126045471968,34.501605123439134,78.55860620540597,11.64912463690315,0.0,0.0,0.0,194.47000000000003,30.14085114496347,20.11411936859394,0.0,51.79541476632753,18.442694056835705,63.36049913640337,0.0,12.999757306524504,0.0,13.847474399381248,19.944256338562333,17.34983826576474,0.0,11.787741847433491,33.19875448354972,6.239059416113827,1.2055442372055136,-0.628960272180946,6.879106211823489,6.885582476956833,0.0,0.896551724137931,39,9,10,4,2,6,0,0,0,8,4,10,3,4,1,5,6,0.773100000000001,142.14340000000016,0,3,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)N.O.O
+218,12.379546195246952,12.379546195246952,0.02532929656432903,-1.1467559401670953,0.33029421149443144,519.6790000000003,474.3190000000003,519.3196027799999,208,0,0.3306609997810494,-0.457979662083263,0.457979662083263,0.3306609997810494,1.027027027027027,1.8108108108108107,2.5405405405405403,16.70238179327938,9.429060841647619,2.6739927030918476,-2.6351742987932862,2.695826065220493,-2.628224210752339,5.849876751073477,-0.2910140885430115,3.4076642929639624,1.1603420099754667,956.5396447895497,26.327698166887174,22.473904990496308,22.473904990496308,17.475836413065142,14.499764850858496,14.499764850858496,13.592295464650828,13.592295464650828,12.17664995737259,12.17664995737259,9.845400961722222,9.845400961722222,-1.0300000000000002,245846843.44692272,26.205941942195153,8.997588523286687,3.8035939013173388,219.4577900197401,35.263838523084445,18.814814740009524,6.290026729335213,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,13.847474399381248,99.37085099013635,11.49101057623066,23.850824415628253,34.32470822999408,5.969305287951849,0.0,0.0,40.23527260060132,120.90739012586604,6.606881964512918,11.64912463690315,0.0,0.0,5.733667477162185,0.0,0.0,0.0,70.24455335744696,19.005126045471968,34.501605123439134,78.55860620540597,11.64912463690315,0.0,0.0,0.0,131.47000000000003,30.14085114496347,20.11411936859394,0.0,40.8430310945648,18.442694056835705,63.36049913640337,0.0,12.999757306524504,0.0,13.847474399381248,19.944256338562333,17.34983826576474,0.0,11.787741847433491,33.19875448354972,6.239059416113827,1.2055442372055136,-0.628960272180946,6.879106211823489,6.885582476956833,0.0,0.896551724137931,37,5,8,4,2,6,0,0,0,8,4,8,3,4,1,5,6,2.4225000000000003,134.91580000000013,0,3,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)N
+219,5.792083333333334,5.792083333333334,0.0,0.0,0.409629210656683,223.78799999999998,197.57999999999998,223.170292132,88,0,0.10607297498359085,-1.0,1.0,0.10607297498359085,1.1428571428571428,1.7142857142857142,2.0714285714285716,35.45300061916136,10.220203515354083,2.156984889993025,-2.282680870636957,2.0444174669260304,-2.996003161189699,4.525967342926275,-0.8733053949899898,2.0069434948435365,0.0,122.94616396772483,10.319990956308912,10.346310534095412,11.102239480113868,5.992511824357958,5.412956090807863,5.412956090807863,4.7274992312693245,4.7274992312693245,2.058143751374173,2.058143751374173,1.3048979024089384,1.3048979024089384,0.20999999999999996,469.6247777933875,16.63291565633089,8.512864434407447,10.291900081900083,95.62511581065061,21.62692697267465,12.648722793660877,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.268296022307258,12.841643245852019,6.606881964512918,21.143015948031568,21.62692697267465,0.0,0.0,0.0,0.0,39.21390565590758,34.29465431845706,0.0,0.0,0.0,12.407033161179976,0.0,0.0,0.0,44.881651563899986,4.736862953800049,0.0,33.10993926815928,0.0,0.0,0.0,0.0,9.23,0.0,0.0,0.0,12.407033161179976,6.103966387748303,24.05549085104613,12.841643245852019,0.0,0.0,34.990490347412816,4.736862953800049,6.782789351851853,0.0,0.0,0.0,0.0,0.0,0.0,3.972023573318216,6.436137329931974,6.642383078231292,1.0,14,0,2,0,0,0,0,0,0,1,0,3,7,0,0,0,0,-0.7080999999999971,57.83840000000006,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,CCCCOC(CC)C[N+](C)(C)C.[Cl-]
+220,13.315735962955408,13.315735962955408,0.0,-1.776827580156205,0.05091039856400445,1265.3419999999996,1192.7659999999996,1264.4275080838197,476,0,2.0,-0.8703873298837341,2.0,0.8703873298837341,0.6067415730337079,0.9550561797752809,1.2696629213483146,,,,,,,,,1.105434551872511,2.80507918694247e-07,3475.4260421448425,65.01468546329744,51.29663282838163,53.505001994617736,41.27594778657417,28.080107320280714,28.080107320280714,23.238256061132613,23.238256061132613,15.085640378905133,15.085640378905133,10.401545120197584,10.401545120197584,-7.400259740259738,1.894380771721757e+19,70.68428706720407,29.04501444068857,15.965985959835336,540.7861356622991,99.46928203588838,69.95472571678043,12.580053458670426,0.0,11.814359458703011,61.17588728619843,9.589074368143644,19.178148736287287,0.0,0.0,39.193972465330305,163.0600282256773,47.24584947827263,11.202101621967376,96.54651860983863,95.05233536832665,0.0,0.0,23.303147046647155,155.3266118957379,24.853172290567727,114.88462664109771,0.0,34.49707099970343,63.25192028745593,20.963846917510768,34.49707099970343,0.0,146.57767738610954,41.26282096865231,25.68328649170403,111.20132416170262,79.08704692686645,0.0,21.938488712214074,0.0,411.34000000000003,118.53176186179837,59.40638747347516,0.0,104.9285765183033,35.8043583215688,12.841643245852019,88.73074016655242,27.694948798762496,27.694948798762496,10.633577208012662,58.19654045883146,55.11373599905631,0.0,74.78656205261595,78.07211988203849,6.3226285707216405,-2.044170303298365,14.002031475117771,-10.76236939859916,17.668899923230306,2.673895132450384,0.45161290322580644,89,8,26,0,2,2,4,2,6,22,6,27,18,0,2,2,8,4.505240000000005,314.76880000000045,0,0,0,0,0,0,0,2,0,0,4,4,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,4,0,2,4,0,0,0,4,0,2,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CCC(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)[O-].CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CCC(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)[O-].[Ca+2]
+221,11.249789374886777,11.249789374886777,0.09624280885193581,-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
+222,5.19375496031746,5.19375496031746,0.5899130763416477,0.5899130763416477,0.7149717567856453,225.357,206.20499999999996,225.118735228,84,0,0.11947629451258443,-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
+223,5.316746504157218,5.316746504157218,0.0,0.0,0.7558687419483969,261.818,241.65799999999996,261.09541294,92,0,0.13191991088455107,-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
+224,2.6708333333333334,2.6708333333333334,0.7801851851851851,0.7801851851851851,0.4363227600684866,222.069,210.981,221.990548352,46,0,0.02248752431594648,-0.07886214533890018,0.07886214533890018,0.02248752431594648,1.25,1.875,2.0,126.91270558137171,10.010557339028379,2.4179146377002643,-2.1615688899616745,2.5254002718901445,-2.099880672147612,14.109994428854836,0.5067158070562439,2.2137802871088694,2.1949265547323655,100.95445336320967,5.612884175122364,4.99084864813159,7.148346939307912,3.785405043171411,3.474387279676024,4.553136425264185,3.298391681074633,5.586764189208381,2.655762677384372,4.174909317498253,2.120548619388851,3.3661808385756586,0.73,123.97169607809668,5.509948644226594,1.6136306285254982,0.7029215159141209,64.17907952819438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.590870627068057,38.02201416079144,3.4217212487651802,0.0,0.0,22.590870627068057,0.0,0.0,5.917906046161393,35.52582936339523,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.590870627068057,3.4217212487651802,0.0,5.917906046161393,32.10410811463005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.339627294926574,32.10410811463005,0.0,0.0,22.590870627068057,0.0,0.7801851851851851,2.6708333333333334,0.0,0.0,0.0,1.1313888888888888,0.0,7.620925925925926,0.0,0.0,1.0,8,0,0,2,0,2,0,0,0,0,0,1,0,2,0,2,2,2.754100000000001,43.32600000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2(CCC1C2)I
+225,11.1875,11.1875,5.125,-5.125,0.4623758398259981,150.02100000000002,150.02100000000002,149.99041932,54,0,0.3845038476620061,-0.19225192383100306,0.3845038476620061,0.19225192383100306,0.4444444444444444,0.5555555555555556,0.5555555555555556,19.377195812135483,10.7684302626447,3.0121279705509507,-1.8328608413581131,2.683907529289101,-2.022547994138432,5.219931461118891,-0.02784000497636229,1.837717643997732,2.913118682037809,105.85263754543284,7.5,3.767786838055364,3.767786838055364,3.75,1.883893419027682,1.883893419027682,1.7231791333133955,1.7231791333133955,1.1205181380852696,1.1205181380852696,0.3560223916641744,0.3560223916641744,-0.42000000000000004,69.83327047191382,6.6965501165501164,1.0618990967344475,0.3906374231102043,45.45651652065094,0.0,0.0,0.0,0.0,0.0,17.76758750428373,0.0,0.0,26.34249028604892,0.0,0.0,0.0,0.0,0.0,26.34249028604892,0.0,0.0,0.0,0.0,17.76758750428373,0.0,0.0,0.0,0.0,0.0,26.34249028604892,0.0,0.0,17.76758750428373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.76758750428373,26.34249028604892,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,67.125,0.0,0.0,0.0,0.0,-15.375,0.0,0.0,0.0,0.0,1.0,9,0,0,1,0,1,0,0,0,0,0,6,0,1,0,1,1,1.9059,14.841000000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1(C(C1(F)F)(F)F)(F)F
+226,2.6918833333333336,2.6918833333333336,0.7564583333333332,0.7564583333333332,0.4473705903046192,236.096,222.99199999999996,236.006198416,52,0,0.02223479978838467,-0.07887298053384614,0.07887298053384614,0.02223479978838467,1.0,1.4444444444444444,1.6666666666666667,126.9127055903749,9.707982797658502,2.3716964880051203,-2.4212203942908737,2.4885078862393253,-2.3359054151891505,14.10999277603772,0.21369938865439486,1.896869666870537,2.1127779281118824,97.96160537041902,6.319990956308912,5.697955429318137,7.8554537204944594,4.28540504317141,3.974387279676024,5.053136425264186,3.6329426704375147,5.9213151785712625,3.00189109982055,4.620014818202792,2.1964209909608026,3.1306451553509085,0.73,166.92453068460725,6.440830700868301,2.108219307133368,1.127116525646577,70.54402164259099,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.590870627068057,44.442835783717456,3.4217212487651802,0.0,0.0,22.590870627068057,0.0,0.0,5.917906046161393,41.946650986321245,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.590870627068057,3.4217212487651802,0.0,5.917906046161393,38.524929737556064,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.339627294926574,38.524929737556064,0.0,0.0,22.590870627068057,0.0,0.7564583333333332,2.6918833333333336,0.0,0.0,0.0,1.1265194444444444,0.0,9.128472222222221,0.0,0.0,1.0,9,0,0,3,0,3,0,0,0,0,0,1,0,3,0,3,3,3.1442000000000023,47.943000000000026,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CC2(CCC1CC2)I
+227,9.141388888888889,9.141388888888889,0.0018287037037039156,-0.0018287037037039156,0.5283510378469937,128.21499999999997,112.08699999999997,128.120115132,54,0,0.05402499690867312,-0.39313064451922713,0.39313064451922713,0.05402499690867312,1.2222222222222223,1.6666666666666667,2.0,16.26585915284989,9.76449219661489,2.2447907941811174,-2.3123754162671784,2.34155989142235,-2.233441702332678,4.769074099460962,0.08000756426666839,1.776245135380556,2.3487141423532147,86.74075768464921,6.905777393935816,6.352990989435774,6.352990989435774,4.1009536313038994,3.7818022518614347,3.7818022518614347,3.8953873378276453,3.8953873378276453,2.3086757053991107,2.3086757053991107,1.3840355718244757,1.3840355718244757,-0.04,92.36474703978891,7.071607142857144,2.295733882030179,1.9767112224695478,57.08224842727259,5.106527394840706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.847474399381248,31.09827696110082,0.0,6.103966387748303,5.106527394840706,0.0,0.0,0.0,5.41499046939678,45.634727278833594,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.210493782589008,0.0,5.41499046939678,39.53076089108528,0.0,0.0,0.0,0.0,20.23,0.0,0.0,0.0,6.103966387748303,5.41499046939678,12.841643245852019,12.841643245852019,0.0,0.0,13.847474399381248,5.106527394840706,0.0,0.0,0.0,9.141388888888889,0.4992361111111111,0.0,0.0,4.389375,4.553333333333334,0.0,1.0,9,1,1,1,0,1,0,0,0,1,1,1,0,1,0,1,1,1.9475,38.2558,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CCC(CC1)O)C
+228,3.0249589002267574,3.0249589002267574,1.0364583333333335,1.0364583333333335,0.5387402588316461,181.03199999999998,175.99199999999996,179.95746226,44,0,0.025379751339955403,-0.06218149741276219,0.06218149741276219,0.025379751339955403,1.1111111111111112,1.7777777777777777,2.3333333333333335,79.9187272921206,10.224737322238324,1.774514615570593,-1.825843584317658,1.9418851583314354,-1.6672392048415747,9.120612340579529,1.6525891891305402,1.9100860088599136,2.9369658222868735,227.73970244066405,6.52709773749546,4.764715818957356,6.350712358072061,4.431851652578137,2.599665839027573,3.3926641085849254,1.585516522036746,1.9820156568154221,0.9653721947721997,1.1636217621615377,0.5760406584450055,0.8049595406429277,-0.74,145.16653667335345,6.381065375302663,3.31790016280339,1.9081538479076179,63.028060345790806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.119535524240476,16.962436479914285,21.493395389646345,0.0,0.0,15.929943897949348,0.0,0.0,0.0,0.0,0.0,35.89528683400505,0.0,10.750136661846707,0.0,0.0,0.0,15.929943897949348,0.0,0.0,10.750136661846707,5.563451491696996,30.33183534230805,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.563451491696996,0.0,0.0,30.33183534230805,26.680080559796053,0.0,0.0,3.0249589002267574,2.6464814814814814,0.0,1.0364583333333335,2.8741666666666665,9.834601284958428,0.0,0.0,0.0,0.0,9,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,2.3905000000000003,42.247000000000014,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C#CBr
+229,2.401944444444444,2.401944444444444,1.3252314814814814,1.3252314814814814,0.43459225993458,124.22700000000002,108.09899999999998,124.12520051199999,52,0,-0.03230850176206782,-0.08561032011225166,0.08561032011225166,0.03230850176206782,1.1111111111111112,1.8888888888888888,2.7777777777777777,14.015017747815861,10.01375073389208,1.950491581110025,-2.0510864617177824,2.1507869968861644,-1.850530531997211,4.977058018587616,0.6250119607705391,1.7875427503233385,2.3229624226051406,100.6059378176129,6.52709773749546,6.319990956308912,6.319990956308912,4.3938468501173515,4.050476815651949,4.050476815651949,3.003365512619857,3.003365512619857,2.0180376876527193,2.0180376876527193,1.3522535109485863,1.3522535109485863,-0.26,117.97782152134035,6.854416475972538,3.706319375635095,2.6881087325915276,57.963353757288935,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.49076788275517,32.60702369139466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.448666937246685,0.0,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.448666937246685,11.64912463690315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.524929737556064,5.573104530069267,0.0,12.999757306524504,0.0,0.0,0.0,0.0,0.0,1.6062037037037038,0.0,0.0,10.805185185185184,2.2552777777777777,0.0,0.7777777777777778,9,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,3.286900000000002,41.45900000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CCCCCCC1
+230,4.1425,4.1425,1.013888888888889,1.013888888888889,0.5323234365454219,132.166,124.10199999999999,132.068748256,50,0,0.13634379450603332,-0.30438914229350506,0.30438914229350506,0.13634379450603332,1.4,2.3,3.1,14.983621167819658,10.361275365833636,1.9159526968733849,-1.9515888641005454,2.0245126011707484,-1.861516677921002,5.387023812189515,1.093472945005473,2.3571021521226503,2.950090305322589,348.78507788066474,6.974691494688164,5.781178536948046,5.781178536948046,4.877010097711744,3.2645684419338856,3.2645684419338856,2.3226078205244454,2.3226078205244454,1.632076158773221,1.632076158773221,1.0902596493988839,1.0902596493988839,-1.31,372.42214003537873,5.472993116860019,1.8364185841024325,0.6200576183004445,59.13415361005245,4.400694606261793,5.647177220767728,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,6.06636706846161,19.056471336613843,18.087615138074614,0.0,0.0,5.647177220767728,0.0,9.384673127209002,0.0,6.923737199690624,0.0,36.286716343459446,0.0,0.0,0.0,0.0,0.0,0.0,9.384673127209002,0.0,6.923737199690624,5.693927994848461,30.592788348610984,0.0,5.647177220767728,0.0,17.3,0.0,0.0,0.0,0.0,0.0,5.647177220767728,5.693927994848461,0.0,24.526421280149375,22.374777395361235,0.0,2.0555555555555554,0.0,4.1425,0.0,2.231481481481482,0.0,6.068796296296296,3.770833333333333,2.0641666666666665,0.0,0.125,10,0,2,0,0,0,0,2,2,2,0,2,0,0,0,0,2,1.64272,39.929000000000016,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC1=CC=CC2=NC=CN12
+231,10.867781557067271,10.867781557067271,0.8372222222222223,-0.8372222222222223,0.6017822620236016,154.23399999999998,144.15399999999997,154.04523594,54,0,0.04975983253099142,-0.25464048293437197,0.25464048293437197,0.04975983253099142,1.2,1.7,2.1,32.19713178280122,10.240327424081618,1.928301543384342,-1.9432832207614932,2.0503542758575057,-1.8510950647791256,7.838724575432284,0.6865480024277979,1.8845053612018057,3.003400684579818,237.93943338088374,7.560477932315068,6.125897657686229,6.942394238613955,4.698377302757663,3.1004063074083796,4.6584845121333025,2.2671766748170734,3.6468294860719688,1.3529102482081587,2.2889303857049748,0.7299075682951405,1.2492669698701147,-0.6300000000000001,180.91251467537336,7.476723585912486,2.9711257580045074,1.6729522217044486,63.53554155186609,0.0,0.0,0.0,0.0,0.0,0.0,4.208898492164469,0.0,0.0,0.0,17.696185628620217,19.056471336613843,21.950821701933485,0.0,4.208898492164469,10.799569042904308,0.0,0.0,0.0,11.819220675208399,6.255769183511404,29.828919765543436,0.0,0.0,0.0,0.0,0.0,0.0,10.464667675675873,10.799569042904308,6.923737199690624,5.563451491696996,29.160951749364216,0.0,0.0,0.0,17.07,10.799569042904308,4.208898492164469,0.0,0.0,0.0,4.895483475517775,5.563451491696996,6.255769183511404,31.18920547353706,0.0,0.0,10.867781557067271,0.0,0.8940740740740744,0.0,1.202962962962963,0.0,7.726543209876543,1.6851851851851851,2.016230788611741,-0.8372222222222223,0.25,10,0,1,0,0,0,1,0,1,1,0,2,1,0,0,0,1,1.73242,43.51140000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC=C(C=C1)S(=O)C
+232,9.505956632653062,9.505956632653062,0.25430555555555556,0.25430555555555556,0.47092774990698,137.13799999999998,130.082,137.047678464,52,0,0.15501501391648573,-0.35918687381064635,0.35918687381064635,0.15501501391648573,1.3,2.0,2.6,16.71933260429089,10.225491878099652,1.878011414765774,-1.933774773629831,1.9901818024585793,-1.829133351472903,5.1270577726068725,0.12564649382672563,2.029573889867405,2.498770853283755,198.02089724193317,7.234204518682008,5.357568303562362,5.357568303562362,4.931851652578137,2.9180604993811574,2.9180604993811574,1.8335711710744693,1.8335711710744693,1.1267456788504189,1.1267456788504189,0.6751235291253579,0.6751235291253579,-1.38,251.66716234355823,6.7360092807424605,3.60845094894991,1.853879862817908,58.55866094710891,4.8375885837366335,6.606881964512918,5.340189921973525,0.0,0.0,0.0,0.0,0.0,0.0,4.907065243988282,30.33183534230805,5.563451491696996,0.0,0.0,4.8375885837366335,0.0,0.0,0.0,5.340189921973525,6.606881964512918,0.0,40.80235207799333,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.444470548249551,4.907065243988282,5.563451491696996,35.67202526428157,0.0,0.0,0.0,38.66,0.0,4.907065243988282,0.0,6.606881964512918,0.0,5.563451491696996,0.0,0.0,30.33183534230805,10.177778505710158,0.0,0.0,0.0,13.794938114134544,2.280963718820862,0.946388888888889,0.0,9.390070389266818,0.0,0.25430555555555556,0.0,0.14285714285714285,10,0,3,0,0,0,1,0,1,3,0,3,3,0,0,0,1,1.8846,37.02600000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)CON=O
+233,4.409722222222222,4.409722222222222,1.0355555555555556,1.0355555555555556,0.6054972743010717,135.20999999999998,122.10599999999998,135.104799416,54,0,0.04036982354130618,-0.2579180896380811,0.2579180896380811,0.04036982354130618,1.1,1.6,2.0,14.695468792424112,10.217758968896351,1.906018195153603,-1.9715144926973975,1.9932332405236721,-1.9057672459052188,5.102027417858912,0.9546737203593366,2.046001328361289,2.8711457287957725,186.3881691811921,7.397341225498538,6.593477965441931,6.593477965441931,4.863703305156274,3.812550874915893,3.812550874915893,2.327368549352608,2.327368549352608,1.588912932988078,1.588912932988078,0.9230699171367571,0.9230699171367571,-0.8500000000000001,235.2901527615482,7.259289617486338,3.35135132417704,1.5638848328008212,62.1108195580299,0.0,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,19.913841467842857,24.974377382775238,11.387855989696922,0.0,0.0,0.0,0.0,4.9839785209472085,0.0,26.689117645233267,0.0,29.58695719508175,0.0,0.0,0.0,0.0,0.0,0.0,4.9839785209472085,12.841643245852019,0.0,25.23533038907817,18.19910120538483,0.0,0.0,0.0,12.89,0.0,0.0,0.0,0.0,0.0,12.841643245852019,11.387855989696922,0.0,0.0,37.03055412571328,0.0,0.0,0.0,4.409722222222222,0.0,2.3876851851851857,0.0,6.211296296296296,2.071111111111111,4.2535185185185185,0.0,0.4444444444444444,10,0,1,0,0,0,0,1,1,1,0,1,2,0,0,0,1,2.2064000000000004,42.99300000000002,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CCC1=NC(=CC=C1)CC
+234,11.084398148148148,11.084398148148148,0.2581018518518514,-0.2581018518518514,0.6540074448401239,153.18099999999998,142.093,153.078978592,60,0,0.33943594835693763,-0.46234363817352236,0.46234363817352236,0.33943594835693763,1.7272727272727273,2.4545454545454546,2.909090909090909,16.53219669902876,10.2504930015524,2.084603109816912,-1.9829682392416057,2.0543906751248744,-2.0409423369085244,5.900857932579499,0.05255369614330611,2.355936765949356,2.7573380251423054,252.34966620571808,8.267584713501616,6.6783039004935265,6.6783039004935265,5.253218857624056,3.564713808768183,3.564713808768183,2.2368162156830373,2.2368162156830373,1.4491911540842655,1.4491911540842655,0.8827309563975445,0.8827309563975445,-1.25,395.79737667949183,7.852564102564102,3.2328911956939637,1.6071428571428572,65.37539932764834,9.720841474747257,0.0,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,0.0,19.913841467842857,11.890771566461538,12.170333456209914,9.53140013787187,5.969305287951849,0.0,4.9839785209472085,0.0,13.847474399381248,6.606881964512918,23.520590126620142,0.0,0.0,0.0,0.0,0.0,0.0,17.560165773411974,4.736862953800049,6.923737199690624,22.9756538703079,12.263210640074686,0.0,0.0,0.0,42.09,0.0,4.794537184071822,0.0,5.969305287951849,12.170333456209914,5.693927994848461,0.0,19.18694783976531,6.923737199690624,4.9839785209472085,4.736862953800049,4.808148148148148,0.0,13.991500377928949,0.0,1.467870370370371,-0.2581018518518514,1.7156018518518519,1.7237962962962963,4.051184807256236,0.0,0.375,11,1,3,0,0,0,0,1,1,2,1,3,2,0,0,0,1,1.49982,41.48620000000001,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)C1=C(NC=C1)C
+235,4.040222978080121,4.040222978080121,1.2042592592592594,1.2042592592592594,0.6263545777465895,161.22899999999998,154.17299999999997,161.029920224,54,0,0.048495128530790035,-0.2005295468118735,0.2005295468118735,0.048495128530790035,1.0,1.8181818181818181,2.4545454545454546,32.13703513364691,10.12598541758456,1.9419845232244797,-1.9211139975606923,2.1824475954668383,-1.689686821521848,7.03471686131051,1.5599828730469594,2.57938194604314,2.464776979250649,312.5534951866163,7.518661569058182,5.896913770291203,6.713410351218929,5.466326495188786,3.414509207690318,4.251062100151461,2.279136290795149,2.9364755725464495,1.5394419874955767,2.125910515749218,0.9780297058085389,1.523812034360532,-1.15,773.814583812942,6.5533489774681986,2.8430404410327252,1.303310736059129,69.4895985658644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.3735399814164495,0.0,0.0,30.33183534230805,17.09593810326367,17.140357833775987,0.0,0.0,11.532486611566675,0.0,4.3735399814164495,0.0,0.0,0.0,41.90874168438704,0.0,11.126902983393991,0.0,0.0,0.0,11.532486611566675,4.3735399814164495,0.0,0.0,0.0,41.90874168438704,0.0,11.126902983393991,0.0,12.89,0.0,0.0,0.0,0.0,0.0,0.0,22.659389594960665,0.0,24.395944776997908,21.886336888805584,0.0,4.040222978080121,1.4844227135298562,0.0,2.050925925925926,2.441527777777778,0.0,10.260678382464096,1.8888888888888888,0.0,0.0,0.0,11,0,1,0,0,0,1,1,2,2,0,2,1,0,0,0,2,2.810100000000001,47.55000000000002,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C2=CSN=C2
+236,11.120138888888889,11.120138888888889,0.32944444444444454,0.32944444444444454,0.5240638324555035,154.253,136.10899999999998,154.135765196,64,0,0.1327082501029922,-0.2997060717686651,0.2997060717686651,0.1327082501029922,1.3636363636363635,2.0,2.3636363636363638,16.137978926783713,9.719923647510953,2.286134068535432,-2.3244227573227056,2.35574814224342,-2.262192036338745,5.788655125454467,-0.12228372624228877,1.8553861097332383,2.527343597069777,152.74593736266598,8.483127663125444,7.814025684399681,7.814025684399681,4.999018565639891,4.516402641941018,4.516402641941018,4.697976633857946,4.697976633857946,2.7070167329062103,2.7070167329062103,1.7637766491803037,1.7637766491803037,-0.33,228.2124914971883,8.763720712277413,2.9602383191291017,2.3167501992474815,69.17942100391356,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,20.771211599071872,24.17453976141019,12.841643245852019,0.0,4.794537184071822,5.783244946364939,0.0,0.0,11.332896515558172,46.454498090775914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,11.332896515558172,46.454498090775914,0.0,0.0,0.0,0.0,17.07,0.0,4.794537184071822,0.0,0.0,17.11614146192311,19.26246486877803,6.4208216229260096,0.0,0.0,20.771211599071872,0.0,0.0,0.0,11.120138888888889,0.0,0.32944444444444454,1.0971527777777776,0.0,4.0060416666666665,6.697222222222223,0.0,0.9,11,0,1,1,0,1,0,0,0,1,0,1,0,1,0,1,1,2.791800000000001,46.42000000000002,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC(C)(C)C1CCCC(=O)C1
+237,10.154452475434617,10.154452475434617,0.05925925925925957,-0.45803854875283445,0.34353218579911937,147.13299999999998,142.093,147.0320284,54,0,0.26901024544455754,-0.2583096288129896,0.26901024544455754,0.2583096288129896,1.3636363636363635,1.9090909090909092,2.272727272727273,16.628202934299463,10.197378178882943,2.0099793583634527,-1.89239496429616,2.0993089291364644,-1.8604972746336794,5.391883065134448,-0.38444118010476974,2.0456060352867365,3.031638968107444,307.85909745119363,8.267584713501616,5.650461522375814,5.650461522375814,5.236382105218448,2.948797509060822,2.948797509060822,1.9483213767244294,1.9483213767244294,1.2447898886376285,1.2447898886376285,0.6793713021792875,0.6793713021792875,-1.82,335.4793897870248,7.288932461873639,2.8425467468001866,1.5537380167541641,63.81348846264925,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,6.423349895620259,5.920434318855644,12.13273413692322,17.696185628620217,4.923311048817671,4.923311048817671,5.687386274683562,0.0,0.0,0.0,0.0,0.0,39.943238034309005,0.0,12.343784214475903,0.0,5.687386274683562,0.0,0.0,4.923311048817671,0.0,22.458102483241476,5.563451491696996,24.26546827384644,0.0,0.0,0.0,43.14,4.923311048817671,10.114318268765572,0.0,5.687386274683562,5.563451491696996,0.0,24.26546827384644,0.0,0.0,5.920434318855644,6.423349895620259,0.0,0.0,9.696413926681782,10.154452475434617,0.7079629629629638,2.3704931972789116,5.84787037037037,5.056140400604686,0.0,0.0,0.0,11,0,3,0,0,0,1,0,1,2,0,3,1,0,0,0,1,1.5760999999999998,41.03140000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,C#CC1=CC=C(C=C1)[N+](=O)[O-]
+238,2.175925925925926,2.175925925925926,1.1391666666666667,1.1391666666666667,0.5339790665494062,120.19499999999996,108.09899999999998,120.093900384,48,0,-0.030743750429054795,-0.06129413538826337,0.06129413538826337,0.030743750429054795,1.1111111111111112,1.6666666666666667,2.111111111111111,13.905443535906025,10.122978884456797,1.8434203559821638,-1.9391812514594722,2.017825263002535,-1.7727923894588746,5.203157072514745,1.1354470818914195,1.9003726279897948,2.8815558776461367,171.73472797861993,6.69023444431199,6.016507857945051,6.016507857945051,4.325698502695489,3.38202737682574,3.38202737682574,2.3391519502467633,2.3391519502467633,1.52885073031913,1.52885073031913,0.8237812581009272,0.8237812581009272,-0.78,129.22533870330605,6.341654501216546,2.6743372612696805,1.5627607309331124,56.52622946268678,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.75265696523406,18.90801031431363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.268296022307258,0.0,35.392371257240434,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,6.923737199690624,18.050640183084614,24.26546827384644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,11.126902983393991,0.0,0.0,38.112942673227685,0.0,0.0,0.0,0.0,0.0,2.7572222222222225,0.0,8.655092592592592,1.1391666666666667,4.281851851851852,0.0,0.3333333333333333,9,0,0,0,0,0,1,0,1,0,0,0,1,0,0,0,1,2.5574200000000005,40.557000000000016,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1=CC=C(C=C1)C
+239,2.175925925925926,2.175925925925926,1.1391666666666667,1.1391666666666667,0.5339790665494062,120.19499999999996,108.09899999999998,120.093900384,48,0,-0.030743750429054795,-0.06129413538826337,0.06129413538826337,0.030743750429054795,1.1111111111111112,1.6666666666666667,2.111111111111111,13.905443535906025,10.122978884456797,1.8434203559821638,-1.9391812514594722,2.017825263002535,-1.7727923894588746,5.203157072514745,1.1354470818914195,1.9003726279897948,2.8815558776461367,171.73472797861993,6.69023444431199,6.016507857945051,6.016507857945051,4.325698502695489,3.38202737682574,3.38202737682574,2.3391519502467633,2.3391519502467633,1.52885073031913,1.52885073031913,0.8237812581009272,0.8237812581009272,-0.78,129.22533870330605,6.341654501216546,2.6743372612696805,1.5627607309331124,56.52622946268678,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.75265696523406,18.90801031431363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.268296022307258,0.0,35.392371257240434,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,6.923737199690624,18.050640183084614,24.26546827384644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,11.126902983393991,0.0,0.0,38.112942673227685,0.0,0.0,0.0,0.0,0.0,2.7572222222222225,0.0,8.655092592592592,1.1391666666666667,4.281851851851852,0.0,0.3333333333333333,9,0,0,0,0,0,1,0,1,0,0,0,1,0,0,0,1,2.5574200000000005,40.557000000000016,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCC1=CC=C(C=C1)C
+240,5.833703703703703,5.833703703703703,0.46055555555555583,0.46055555555555583,0.6733828133078148,200.67299999999997,187.569,200.08287409599998,72,0,0.22771017386460782,-0.36253282612505294,0.36253282612505294,0.22771017386460782,1.0769230769230769,1.6923076923076923,2.1538461538461537,35.49569609113087,10.51928044259552,2.0503957980494785,-2.151471572705353,2.1666875904676806,-2.164677704829571,6.292537248859511,0.9683044520128349,2.0255206658771856,3.110240342469719,271.94554276161324,10.008071689507773,8.244169124198686,9.00009807021714,6.002907755397974,3.896827674193945,4.274792147203173,3.1377214522588077,3.5249701934405033,1.5277596872265369,1.7213840578173851,0.8231670585656037,0.9963499604623023,-1.03,652.2176544124537,10.053542188805347,3.7864590082189493,2.4527701481322373,83.15340110626482,9.799819461700956,10.97097259472782,0.0,5.948339280986494,0.0,0.0,0.0,4.9839785209472085,4.9839785209472085,0.0,11.600939890232516,0.0,34.25705499917037,0.0,0.0,23.367141949054037,0.0,9.967957041894417,0.0,0.0,37.99050739240972,11.219476885354403,0.0,0.0,9.799819461700956,11.766202058821523,0.0,11.600939890232516,38.15864497260318,0.0,0.0,0.0,6.06636706846161,5.153109816892792,0.0,0.0,32.260000000000005,0.0,0.0,0.0,0.0,11.101449097879286,5.817862777835028,0.0,6.06636706846161,37.99050739240972,9.967957041894417,11.600939890232516,0.0,5.833703703703703,12.065987654320987,0.46055555555555583,0.0,1.4304629629629637,1.7307098765432098,0.0,0.0,7.589691358024692,0.5,13,0,4,0,0,0,0,1,1,4,0,5,2,0,0,0,1,1.2619999999999998,55.69600000000002,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CN(C)C1=CC(=NC(=N1)N(C)C)Cl
+241,12.229051398337113,12.229051398337113,0.010277777777777386,-4.30770880574452,0.48939677306174834,196.16799999999995,192.13599999999997,195.996984008,66,0,0.44592235556285365,-0.20701112034264116,0.44592235556285365,0.20701112034264116,1.0,1.5,1.9166666666666667,32.166995576201266,10.350836902435121,2.2840553204184615,-2.0356110412717086,2.3596633501098414,-1.9812907642216429,7.997441093422679,-0.0327669373612592,1.9103926272175589,2.714883460972242,251.10404032880453,9.19023444431199,5.729507259259274,6.546003840187,5.472145112102215,2.9855444415282357,3.8020410224559615,2.001722962476326,3.1401616783855655,1.0472164099534411,1.7865392222680034,0.6362686641200241,1.1756954330083573,-0.7100000000000002,359.1538139169011,9.378573959255977,3.346606375918973,3.126513566573834,70.58159687096375,0.0,5.817220841045895,0.0,0.0,0.0,5.508330501264255,0.0,4.39041504767482,13.171245143024459,0.0,0.0,36.027353223237554,4.895483475517775,0.0,17.56166019069928,11.761884949391115,0.0,0.0,0.0,10.403813976782029,0.0,30.082689114892336,0.0,0.0,0.0,17.56166019069928,0.0,11.761884949391115,5.508330501264255,0.0,5.817220841045895,0.0,29.160951749364216,0.0,0.0,0.0,0.0,11.325551342310149,17.56166019069928,0.0,16.65736842490889,0.0,24.26546827384644,0.0,0.0,0.0,0.0,0.0,47.36236205593348,-0.25722222222222224,-0.010277777777777386,0.0,-4.30770880574452,-0.5402551020408157,4.169768518518518,0.0,0.0,0.0,0.14285714285714285,12,0,0,0,0,0,1,0,1,1,0,5,1,0,0,0,1,3.4376000000000007,38.31200000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1F)SC(F)(F)F
+242,11.352615268329554,11.352615268329554,0.26372921390778514,-0.26372921390778514,0.4263190344660897,212.67599999999993,199.57199999999997,212.060407336,76,0,0.33761722552389234,-0.4620963506433735,0.4620963506433735,0.33761722552389234,1.2142857142857142,1.9285714285714286,2.5714285714285716,35.49566289775537,10.209460396838654,2.0381341506535833,-2.026249703567995,2.017235257955402,-2.056436842995959,6.173476304601976,0.049968095526173616,2.252757084282854,2.290796853979712,271.8758373723615,10.22576835024473,7.909639524631274,8.66556847064973,6.8425352551010965,4.62486826949406,5.159390753318909,2.8980336125702024,3.2759980855794297,1.770615938361322,2.0378771802737465,1.0189886268655872,1.2079708633702007,-1.02,1766.1615540777575,11.057041602465333,6.4363236072662975,3.793045486895829,88.83444724791232,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,11.600939890232516,18.19910120538483,24.97437738277524,5.880003444970339,12.170333456209914,9.53140013787187,17.570245178184365,0.0,0.0,0.0,12.841643245852019,12.486885409483257,35.89528683400505,0.0,0.0,0.0,0.0,0.0,11.600939890232516,18.456190697435105,4.736862953800049,0.0,23.19963192162084,30.33183534230805,0.0,0.0,0.0,26.3,0.0,4.794537184071822,0.0,5.969305287951849,18.050336901180252,12.841643245852019,0.0,12.13273413692322,18.19910120538483,0.0,16.337802844032566,5.032561728395062,5.493364341842576,11.352615268329554,0.0,0.5957161753590325,0.35024644116906045,8.97495395306798,1.7000980253212397,0.44488851095993964,0.0,0.36363636363636365,14,0,2,0,0,0,1,0,1,2,0,3,5,0,0,0,1,2.862400000000001,56.678500000000035,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,C1=CC=C(C=C1)C(=O)OCCCCCl
+243,8.783835506424792,8.783835506424792,1.0104166666666665,1.0104166666666665,0.45954823432355074,197.32199999999995,174.13799999999998,197.177964356,82,0,0.057039251735148885,-0.410905347194683,0.410905347194683,0.057039251735148885,0.6428571428571429,1.0,1.3571428571428572,16.434037384985274,9.999634248022275,2.020738588656249,-2.070088180169419,2.14661633972418,-1.9924468861577056,5.832542259989591,0.315062765354949,2.1864392120305483,2.2383385334236614,151.70466441100885,10.0626316434282,9.17260178405194,9.17260178405194,6.931851652578137,6.130713578936526,6.130713578936526,4.3482082813563006,4.3482082813563006,3.0721349351738354,3.0721349351738354,2.1205507500848766,2.1205507500848766,-0.53,1714.1683422319497,11.544239049740165,7.835310780496214,5.253831667021142,87.39137787019715,5.20725302477729,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.101464087232614,25.683286491704038,0.0,5.711685002770702,5.20725302477729,5.711685002770702,0.0,0.0,5.15571272675054,70.62903785218613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.918938027547991,0.0,0.0,70.62903785218613,5.15571272675054,0.0,0.0,0.0,32.59,0.0,0.0,0.0,0.0,0.0,18.55332824862272,57.787394606334104,0.0,0.0,5.15571272675054,5.20725302477729,0.0,0.0,0.0,12.17599749622071,1.019049508692366,0.0,0.0,13.97161966175359,0.0,0.0,0.9166666666666666,14,1,2,1,0,1,0,0,0,2,1,2,0,1,0,1,1,4.121300000000003,60.00850000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1CCCCCC(=NO)CCCCC1
+244,12.049263038548755,12.049263038548755,0.03351851851851895,-0.47634778911564624,0.6880259402484019,202.257,188.14499999999995,202.110613068,78,0,0.25828392800387023,-0.27147883151624014,0.27147883151624014,0.25828392800387023,1.2,1.8,2.2666666666666666,16.16138561630373,9.881974156155847,2.408997046070564,-2.1765284082344523,2.30966618062078,-2.3329038570128113,6.172821705908225,-0.12221889923460415,2.4354092577775637,2.399403047920951,420.5080766988,11.05204176387779,9.189426827411909,9.189426827411909,7.031710636090996,4.9856281410048275,4.9856281410048275,4.262915318845228,4.262915318845228,2.8823053497509714,2.8823053497509714,1.4841069193037988,1.4841069193037988,-1.6399999999999997,2932.232746364187,9.897705325067308,3.1903000822450003,1.4392440646367437,89.40203892868963,0.0,0.0,0.0,0.0,5.907179729351506,0.0,4.794537184071822,5.008912523954532,5.101407525739723,0.0,18.19910120538483,32.903945735995094,0.0,16.814061746851042,4.794537184071822,17.30625100680577,0.0,0.0,10.516397995136503,20.771211599071872,5.008912523954532,30.33183534230805,0.0,0.0,5.008912523954532,5.687386274683562,0.0,0.0,11.618864732122208,4.794537184071822,5.41499046939678,20.771211599071872,35.43324286804777,0.0,0.0,0.0,32.67,5.41499046939678,4.794537184071822,0.0,5.907179729351506,0.0,11.399071277454265,5.008912523954532,0.0,51.10304694137992,5.101407525739723,0.0,0.0,0.0,12.049263038548755,5.774444444444445,1.2077059712774003,0.03351851851851895,9.495530990173847,0.0,5.689537037037037,0.0,0.3333333333333333,15,0,3,0,1,1,1,0,1,2,0,3,1,0,0,0,2,2.4353000000000007,60.81800000000003,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=NN(C(=O)C1(C)C)C2=CC=CC=C2
+245,11.23400069286974,11.23400069286974,0.0658394659304049,-0.5365296674225244,0.3426618293688394,229.61899999999994,221.55499999999998,229.014185416,80,0,0.3376676187614622,-0.460828228509576,0.460828228509576,0.3376676187614622,1.4,2.0,2.466666666666667,35.49566303874554,10.186515414234222,2.092456483308884,-2.0092530008562894,2.119686128714247,-2.0651563176281362,6.175811277413845,-0.3844408222651787,2.2566242873192364,2.7096469051095187,362.880023116199,11.259148545064338,7.681785869496236,8.43771481551469,7.147065707741406,4.124307041437109,4.658829525261958,2.62888523702624,3.006849710035467,1.6241335787110718,1.7784369286731638,0.93383589460081,1.010987569581856,-1.6199999999999999,2310.783270214898,11.454738415545592,5.307690916241704,3.2114930934424546,90.7575387416189,4.736862953800049,6.606881964512918,0.0,0.0,5.687386274683562,5.969305287951849,10.114318268765572,4.794537184071822,0.0,11.600939890232516,0.0,12.13273413692322,12.13273413692322,16.366765985485006,14.45471118668954,23.257631452867926,0.0,0.0,0.0,0.0,12.486885409483257,39.943238034309005,0.0,0.0,0.0,5.687386274683562,0.0,11.600939890232516,23.379501746252775,4.736862953800049,10.114318268765572,10.357988675768818,24.26546827384644,0.0,0.0,0.0,69.44,10.892616336769521,14.908855452837393,0.0,23.737723175863813,0.0,0.0,24.26546827384644,0.0,0.0,0.0,16.337802844032566,4.7368390967498115,5.333318119581947,21.02619591347405,10.326048127507814,0.20334263283502718,-0.3155759479717808,5.178545918367346,0.0,0.12239725056689332,0.0,0.2222222222222222,15,0,5,0,0,0,1,0,1,4,0,6,4,0,0,0,1,1.9904000000000002,54.09890000000001,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(=CC=C1C(=O)OCCCl)[N+](=O)[O-]
+246,2.301527777777778,2.301527777777778,0.8158333333333331,0.8158333333333331,0.5927754618862933,192.26099999999997,180.16499999999996,192.093900384,72,0,-0.008045657924436593,-0.06194009337774343,0.06194009337774343,0.008045657924436593,0.6666666666666666,1.1333333333333333,1.6666666666666667,14.476401211640923,9.857766855979653,2.4432814797572293,-2.181261319214528,2.6127707430983156,-1.976376708087451,5.76669300766662,1.0050365188227246,3.0979253558850415,2.0877232768213663,489.73950345708977,9.828062645816685,8.480609473082808,8.480609473082808,7.449489742783178,5.631880721829938,5.631880721829938,4.623189302282498,4.623189302282498,3.8011351365146058,3.8011351365146058,3.013679497786227,3.013679497786227,-1.5599999999999996,11824.781083413203,7.695492212335946,2.515580475455877,0.9176025666985379,89.57166136169236,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.53093654769288,40.510439682036775,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.256633715248796,0.0,59.65783953108687,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.383536698642786,48.53093654769288,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.835812092322787,17.54772460632,11.126902983393991,0.0,48.53093654769288,0.0,0.0,0.0,0.0,0.0,6.070462962962964,1.6316666666666664,17.77601851851852,1.3551851851851853,0.0,0.0,0.2,15,0,0,2,0,2,2,0,2,0,0,0,0,1,0,1,4,3.938100000000003,61.97700000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C2C1C3=CC=CC=C3C4=CC=CC=C24
+247,2.2297685185185183,2.2297685185185183,1.136435185185185,1.136435185185185,0.715499762465566,210.32000000000002,192.17599999999996,210.140850576,82,0,-0.023551717711145392,-0.06198484103045408,0.06198484103045408,0.023551717711145392,0.625,1.0,1.375,14.051726585589476,9.981655941802224,1.9985562710013938,-2.0717658405634816,2.1341077939521935,-1.9517336008088726,5.295655198060096,0.9390730982117106,2.299109154383267,2.085460458900708,423.46945595723986,11.380468888623982,10.033015715890103,10.033015715890103,7.770856947829095,5.8618073195658,5.8618073195658,4.352969245022558,4.352969245022558,3.186185800425654,3.186185800425654,2.0505148530257067,2.0505148530257067,-1.5599999999999996,5667.304065554754,10.941355741093721,4.978267699648823,2.515580475455877,97.94826578314743,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.53093654769288,48.94292361202125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.689117645233267,0.0,70.78474251448087,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,13.847474399381248,22.253805966787983,48.53093654769288,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.841643245852019,22.253805966787983,0.0,0.0,62.37841094707413,0.0,0.0,0.0,0.0,0.0,5.725624527588813,0.0,17.292807067271355,2.27287037037037,4.37536470143613,0.0,0.25,16,0,0,0,0,0,2,0,2,0,0,0,3,0,0,0,2,4.088640000000003,69.76600000000003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC=CC=C1CCC2=CC=CC=C2C
+248,11.966716348576467,11.966716348576467,0.14866461167800415,-0.14866461167800438,0.4758193164897986,296.1639999999999,282.05199999999996,295.020790788,90,0,0.2610423609644245,-0.2743471228204225,0.2743471228204225,0.2610423609644245,0.9411764705882353,1.5294117647058822,2.0588235294117645,79.9187297354592,10.119205015064315,2.337223924353535,-2.124620502523208,2.221826865939713,-2.301860291248037,9.088869683862686,0.0651479086875736,2.597065211256274,2.031841825299793,409.8005322365841,12.250712376627058,9.486609632128154,11.072606171242859,8.253218857624056,5.7663011630827095,6.887770070829112,4.057169281725916,4.850167551283269,2.8935366027564804,3.4542710566296817,1.9834039228252753,2.3799030576039515,-1.16,10027.268780660474,12.300954293871056,5.448963289892988,2.413336216257165,108.93059224267625,0.0,0.0,0.0,0.0,11.814359458703011,0.0,14.48898409899412,0.0,0.0,0.0,34.48349965779858,24.97437738277524,11.874846052974002,11.126902983393991,9.589074368143644,27.74430335665236,0.0,4.899909730850478,0.0,19.26246486877803,11.874846052974002,35.392371257240434,0.0,0.0,0.0,0.0,0.0,15.929943897949348,28.58911524252749,0.0,0.0,39.97844222031567,24.26546827384644,0.0,0.0,0.0,37.38,0.0,9.589074368143644,0.0,11.814359458703011,17.671659389306566,24.592554515839456,4.899909730850478,24.26546827384644,0.0,15.929943897949348,0.0,0.0,3.362603794030111,25.293450648778027,0.9673793776769968,1.0796139350802054,-0.29732922335600853,7.01269432367376,2.9711241811539426,0.5271296296296296,0.0,0.38461538461538464,17,0,3,0,1,1,1,0,1,2,0,4,5,0,0,0,2,2.847800000000001,69.45400000000002,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCBr
+249,2.386574074074074,2.386574074074074,0.08053240740740719,0.08053240740740719,0.5793936497007898,232.326,216.19799999999995,232.125200512,88,0,0.03087014380363066,-0.06165322278284742,0.06165322278284742,0.03087014380363066,0.5555555555555556,0.9444444444444444,1.3888888888888888,14.565339627154653,9.468085731495497,2.54558966511211,-2.5528362549477537,2.639312296027953,-2.46393735004156,5.658236712477696,0.24927083527106939,2.3659311270341847,2.1495768414550573,600.1518798246973,12.380468888623982,10.773502691896262,10.773502691896262,8.670686862090156,6.559401076758504,6.559401076758504,5.789600717839003,5.789600717839003,5.29743494847109,5.29743494847109,3.9136035404817173,3.9136035404817173,-1.8199999999999994,21437.70194205675,10.135025710001619,2.9474887335493594,0.8709844177338919,108.09272113316516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,74.60767546772006,22.29241812027707,10.82998093879356,0.0,0.0,0.0,0.0,0.0,10.82998093879356,13.847474399381248,0.0,83.05261918861588,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.82998093879356,13.847474399381248,83.05261918861588,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.82998093879356,0.0,0.0,22.29241812027707,0.0,0.0,74.60767546772006,0.0,0.0,0.0,0.0,0.0,5.871435185185185,0.0,0.0,22.522083333333335,4.773148148148148,0.0,0.2222222222222222,18,0,0,4,0,4,0,0,0,0,0,0,0,0,0,0,4,4.4276000000000035,75.96600000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC12C3=CC=C4C1(C(=CC=C4)C=CC2=CC=C3)C
+250,11.446559586797683,11.446559586797683,0.27315843621399205,-1.1152952569916856,0.358434934640687,258.229,248.14899999999994,258.05282342000004,96,0,0.5550865208046143,-0.39250007822860794,0.5550865208046143,0.39250007822860794,0.7368421052631579,1.3157894736842106,1.9473684210526316,17.239024445039043,10.215072361049566,2.127536828026082,-2.0340572735843967,2.093272732702413,-2.1445320647877595,5.887455202723539,-0.19499109864168623,2.4658061117080172,1.8264101483866388,550.5637114306132,13.501789232183626,9.814744144215576,9.814744144215576,9.25402019542349,5.462778743104174,5.462778743104174,3.485264151217478,3.485264151217478,2.139276363394474,2.139276363394474,1.2959845079788976,1.2959845079788976,-2.8199999999999994,26433.441517509946,12.632105420792783,6.204419435701502,3.847364271911973,108.8113567587007,4.736862953800049,5.749511833283905,0.0,0.0,0.0,12.124670917490608,0.0,14.569679090584046,4.794537184071822,0.0,36.39820241076966,24.26546827384644,0.0,5.563451491696996,24.101079228455916,12.124670917490608,0.0,0.0,0.0,0.0,0.0,66.2271221763131,0.0,5.749511833283905,4.736862953800049,4.794537184071822,5.749511833283905,0.0,12.124670917490608,9.775141906512223,0.0,10.357988675768818,60.6636706846161,0.0,0.0,0.0,61.83,12.124670917490608,9.589074368143644,0.0,5.563451491696996,5.749511833283905,0.0,12.13273413692322,48.53093654769288,0.0,9.775141906512223,4.736862953800049,4.762266156462585,0.0,31.27316728080121,0.0,0.27315843621399205,-0.4778965104560333,16.4512665606366,-1.1152952569916856,0.0,0.0,0.0,19,0,5,0,0,0,2,0,2,5,0,5,2,0,0,0,2,2.974000000000001,65.40850000000003,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C(=O)OOC(=O)OC2=CC=CC=C2
+251,2.4160185185185186,2.4160185185185186,1.315,-1.315,0.5985786132606006,210.91799999999998,198.82199999999997,211.968166084,38,0,,,,,1.1666666666666667,1.3333333333333333,1.3333333333333333,,,,,,,,,1.3516441151533922,3.168489872670569,37.30296890880646,5.207106781186548,4.908248290463863,8.578846837641272,2.5606601717798214,2.1123724356957947,15.394969951429388,2.3164965809277263,26.493982623904028,0.6123724356957946,12.323757543866234,0.0,0.0,1.1487012987012988,12.16479703638053,7.148701298701298,2.454720179467562,5.1487012987013,47.02781361731482,0.0,0.0,0.0,0.0,0.0,47.01478965547231,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.94004615063311,0.0,0.0,0.0,14.818974321327795,6.255769183511404,0.0,0.0,0.0,0.0,0.0,0.0,8.945923464023037,23.249891870121477,0.0,0.0,0.0,0.0,14.818974321327795,0.0,0.0,0.0,16.994122686610073,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.020666968862237,0.0,0.0,-1.315,7.248055555555556,0.0,0.0,0.0,0.0,2.2183333333333333,0.0,2.091944444444444,1.0,6,0,0,0,0,0,0,0,0,1,0,2,1,0,0,0,0,2.1843000000000004,36.861000000000004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CS[Sn](C)(C)C
+252,2.3541666666666665,2.3541666666666665,0.47916666666666663,-0.47916666666666663,0.5667588763650614,237.446,217.28599999999997,239.99885623999998,52,0,,,,,0.5,0.5,0.5,,,,,,,,,1.2475562489182657,0.0,22.0,7.154700538379252,7.154700538379252,12.0,3.4641016151377544,3.464101615137755,18.0,3.464101615137755,18.0,0.0,0.0,0.0,0.0,1.0857142857142854,19.96089998269225,11.831194254496806,8.085714285714285,222.62588049070052,63.26947089658302,0.0,0.0,0.0,0.0,0.0,63.234854359160764,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.697471999185183,0.0,0.0,0.0,34.53738235997559,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.697471999185183,0.0,0.0,0.0,0.0,34.53738235997559,0.0,0.0,0.0,28.697471999185183,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.53738235997559,0.0,0.0,-0.9583333333333333,0.0,0.0,0.0,14.124999999999998,0.0,0.0,0.0,0.0,1.0,8,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2.2058,49.482000000000035,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C[GeH](C)C.C[GeH](C)C
+253,3.111111111111111,3.111111111111111,1.09375,1.09375,0.5048540523547576,73.139,62.05099999999999,73.08914935199999,32,0,-0.007751361127527677,-0.317281591027501,0.317281591027501,0.007751361127527677,1.2,1.6,1.6,14.822561186980403,10.668215456361908,1.6233085532050975,-1.8580605257346636,1.4713908795353925,-2.093723642239655,4.273496927632422,0.7624249521774595,1.4056390622295665,2.19060968716425,11.119415478763749,4.121320343559642,3.914213562373095,3.914213562373095,2.414213562373095,2.1213203435596424,2.1213203435596424,0.9571067811865475,0.9571067811865475,0.4999999999999999,0.4999999999999999,0.24999999999999994,0.24999999999999994,-0.04,11.245112497836532,4.960000000000001,3.9600000000000004,3.9600000000000004,33.38393955462742,5.316788604006331,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.847474399381248,13.08951281182515,0.0,0.0,0.0,0.0,0.0,5.316788604006331,0.0,13.847474399381248,13.08951281182515,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,13.08951281182515,0.0,0.0,13.847474399381248,0.0,0.0,0.0,0.0,12.03,0.0,0.0,0.0,0.0,0.0,13.08951281182515,0.0,0.0,0.0,19.16426300338758,0.0,0.0,0.0,0.0,3.111111111111111,0.0,0.0,0.0,0.0,6.388888888888889,0.0,1.0,5,1,1,0,0,0,0,0,0,1,1,1,2,0,0,0,0,0.6157999999999999,24.217699999999994,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCNCC
+254,2.136574074074074,2.136574074074074,0.736111111111111,0.736111111111111,0.5678952526853976,152.118,143.046,151.99594368799998,42,0,0.34017401155427024,-0.18707851641546477,0.34017401155427024,0.18707851641546477,0.8571428571428571,1.1428571428571428,1.1428571428571428,32.25848838123326,10.666978491025711,2.05226312193077,-1.985634285184511,2.2195464773245703,-1.905041871866,8.758920632961699,2.5137171474269335,1.719973094021975,2.9923028831940854,31.65148445440323,5.698670612749268,4.802095140581216,7.2515848833643926,3.3460652149512318,1.931851652578137,5.79555495773441,0.9957819157813607,4.719396554912958,0.577350269189626,5.196152422706631,0.288675134594813,2.598076211353316,1.114935064935065,34.3994618804395,8.114935064935066,5.255484485396869,3.677132746782285,58.355900354520344,0.0,0.0,0.0,0.0,0.0,4.5481454501641,0.0,0.0,34.83905013499887,0.0,0.0,18.767307550534213,0.0,0.0,0.0,39.38719558516297,0.0,0.0,0.0,0.0,18.767307550534213,0.0,0.0,0.0,0.0,0.0,0.0,34.83905013499887,23.315453000698312,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5481454501641,0.0,0.0,34.83905013499887,18.767307550534213,0.0,0.736111111111111,5.6875,0.0,0.0,0.0,0.0,0.0,6.409722222222221,0.0,0.0,1.0,7,0,0,0,0,0,0,0,0,3,0,4,3,0,0,0,0,2.0603,46.29900000000002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,B(SC)(SC)SC
+255,7.9652314814814815,7.9652314814814815,0.15972222222222188,-0.15972222222222188,0.418449305617717,103.084,102.07600000000001,103.017047032,36,0,0.1395899485224026,-0.19302589712083743,0.19302589712083743,0.1395899485224026,1.125,1.625,1.75,14.285973995085198,10.309534414641407,1.8459161543253602,-1.6485245565954365,1.8369774404769805,-1.6567616656640027,5.380386693743161,1.453561608898207,1.828631925744047,4.2791001225373595,201.52901235375575,6.405777393935816,3.9189910556894993,3.9189910556894993,3.8460652149512318,1.7481706624395625,1.7481706624395625,0.9107189445157788,0.9107189445157788,0.44979013348276675,0.44979013348276675,0.15409944487358057,0.15409944487358057,-1.79,58.51622162380951,6.210000000000001,3.401938579654511,1.5981469637969208,46.68715549763787,0.0,17.711547155653815,0.0,0.0,0.0,0.0,0.0,0.0,15.78567466421546,0.0,0.0,0.0,6.076020106833881,6.069221312792274,0.0,0.0,15.78567466421546,0.0,0.0,0.0,0.0,11.64912463690315,0.0,18.20766393837682,0.0,0.0,0.0,0.0,0.0,0.0,33.993338602592274,0.0,11.64912463690315,0.0,0.0,0.0,71.37,0.0,0.0,0.0,5.573104530069267,0.0,6.076020106833881,12.138442625584547,6.069221312792274,0.0,0.0,15.78567466421546,0.0,0.0,0.0,23.800740740740743,-0.15972222222222188,0.0,4.62287037037037,0.9027777777777777,0.0,0.0,0.0,8,0,3,0,0,0,0,0,0,3,0,3,0,0,0,0,0,0.48353999999999986,24.922,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C(=C(C#N)C#N)C#N
+256,10.422337962962963,10.422337962962963,0.08912037037037046,0.08912037037037046,0.5015945686272619,132.22799999999998,120.13199999999998,132.060886004,48,0,0.18587274228810305,-0.2875309123482037,0.2875309123482037,0.18587274228810305,1.375,1.75,1.75,32.16682580826248,10.25592162369686,2.119129558063451,-2.1305799696447614,2.224007516028037,-2.0900227331424266,8.141933785670801,-0.10871522241390456,1.210810026106033,3.5512529243669313,91.19188266301451,6.784457050376173,5.816496580927726,6.6329931618554525,3.4165022194363885,2.6123724356957947,3.4288690166235205,2.7060161321089566,4.709800105863007,0.44991495713052976,1.349744871391589,0.43118621784789735,1.2935586535436916,0.019999999999999962,23.005390496014627,8.02,2.533930223385564,6.02,54.84859372522159,0.0,0.0,5.11527693018572,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,32.533096548462986,0.0,11.670759652908185,0.0,4.794537184071822,16.877161879576835,0.0,0.0,0.0,32.44197125198006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,9.862299383403279,4.794537184071822,0.0,27.694948798762496,0.0,0.0,0.0,0.0,17.07,0.0,4.794537184071822,0.0,9.862299383403279,0.0,0.0,11.761884949391115,6.923737199690624,20.771211599071872,0.0,0.0,0.08912037037037046,1.3726851851851851,10.422337962962963,0.1921296296296302,0.0,0.0,0.0,0.0,7.6737268518518515,0.0,0.8333333333333334,8,0,1,0,0,0,0,0,0,2,0,2,0,0,0,0,0,2.0646,38.025000000000006,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,CC(=O)SC(C)(C)C
+257,3.5469444444444447,3.5469444444444447,0.9365277777777778,0.9365277777777778,0.3715988368880671,94.15699999999998,84.07699999999998,94.07825032,38,0,-0.016873931561282023,-0.10277058869917978,0.10277058869917978,0.016873931561282023,1.2857142857142858,2.0,2.4285714285714284,13.664786726641232,10.361148885602889,1.5936612535222556,-1.7108050974697464,1.805587342064905,-1.4981007331326892,4.9886821907849335,1.4084840855973535,1.690933805959686,3.0774561253700616,78.03910001730776,5.535533905932738,4.430721420318145,4.430721420318145,3.414213562373095,2.299659828522119,2.299659828522119,1.1882320055112359,1.1882320055112359,0.5749149571305299,0.5749149571305299,0.2710175098617139,0.2710175098617139,-0.78,35.509609925153406,6.22,5.219999999999999,5.220000000000001,44.86009461765642,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.578935683598497,30.883016110934022,6.4208216229260096,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,0.0,37.46195179453252,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,37.46195179453252,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.4208216229260096,0.0,6.076020106833881,18.228060320501644,13.157871367196995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.441666666666666,7.058333333333334,0.0,0.14285714285714285,7,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,2.3047000000000004,34.15099999999999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C=CCC=CC=C
+258,5.340277777777778,5.340277777777778,0.19444444444444442,0.19444444444444442,0.44873678423554825,100.161,88.06499999999998,100.088815004,42,0,0.06269136652183853,-0.3755755458993191,0.3755755458993191,0.06269136652183853,1.4285714285714286,2.142857142857143,2.2857142857142856,16.50342757503923,10.073587587515073,2.221728367464296,-2.1385292565318923,2.224705020471548,-2.1539041874822304,4.7248567063227425,0.03665807021840467,1.840725770865122,2.399706582197931,58.58027134782354,5.32842712474619,5.029568634023505,5.029568634023505,3.207106781186548,2.846352670420018,2.846352670420018,2.7117077420704288,2.7117077420704288,1.4159756150367535,1.4159756150367535,0.9185214540687213,0.9185214540687213,-0.04,42.336692729897806,5.10367816091954,1.4780561603845095,1.164181281887755,44.67167567579024,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.689117645233267,6.606881964512918,5.601050810983688,4.736862953800049,0.0,0.0,0.0,0.0,32.29016845621695,6.606881964512918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.207932775496605,4.736862953800049,0.0,26.689117645233267,0.0,0.0,0.0,0.0,9.23,0.0,0.0,0.0,5.601050810983688,0.0,6.606881964512918,12.841643245852019,0.0,0.0,13.847474399381248,4.736862953800049,5.340277777777778,0.0,0.0,0.0,0.19444444444444442,0.0,0.0,2.4722222222222223,5.243055555555555,0.0,1.0,7,0,1,0,1,1,0,0,0,1,0,1,0,0,1,1,1,1.5754000000000001,29.264999999999983,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CCCO1)C
+259,5.72753086419753,5.72753086419753,0.7237654320987653,-0.9266975308641974,0.651045149707559,301.13800000000003,296.09799999999996,301.97862084,34,0,,,,,1.2857142857142858,1.8571428571428572,2.142857142857143,,,,,,,,,2.139132575078347,2.4360108566500944,94.64778179757933,5.112884175122364,3.971822600143904,10.22548158797124,3.4318516525781364,2.3421761990429544,12.284654516435927,1.5879583194025004,9.16082753296431,1.0058952438064144,7.634214122068397,0.5807538897881976,4.407615578427432,0.705064935064935,66.31310982742876,5.834849694626027,2.879918129859653,1.5759315137513699,59.117798445510935,0.0,0.0,0.0,0.0,0.0,59.31965827395815,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.339580878807343,8.249336975286491,0.0,0.0,0.0,3.4266599925287937,0.0,24.304080427335524,0.0,0.0,0.0,0.0,0.0,8.249336975286491,0.0,23.339580878807343,0.0,0.0,24.304080427335524,3.4266599925287937,0.0,0.0,0.0,23.339580878807343,0.0,0.0,0.0,0.0,3.4266599925287937,0.0,0.0,0.0,24.304080427335524,8.249336975286491,0.7237654320987653,-0.9266975308641974,0.0,0.0,0.0,0.0,0.0,8.530956790123458,0.0,5.72753086419753,0.2,7,0,0,1,0,1,0,0,0,0,0,2,1,0,0,0,1,2.1372,27.882999999999992,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC(C=C1)[Hg]Cl
+260,2.407986111111111,2.407986111111111,0.6175694444444444,0.6175694444444444,0.47883809481545214,127.231,110.09499999999998,127.13609954399999,54,0,-0.0016687125790246973,-0.3063270779816731,0.3063270779816731,0.0016687125790246973,1.1111111111111112,1.5555555555555556,1.8888888888888888,15.092452119953952,9.828242513595344,2.2225769521191516,-2.341263238261146,2.2807443880870375,-2.338145636132491,4.758134356472925,0.1565097886389755,1.776245135380556,2.3487141423532147,86.74075768464921,6.905777393935816,6.775640720246148,6.775640720246148,4.1009536313038994,3.7867759087201813,3.7867759087201813,3.9674894876567066,3.9674894876567066,2.340601549860048,2.340601549860048,1.223851558141764,1.223851558141764,-0.04,92.36474703978891,7.071607142857144,2.295733882030179,1.9767112224695478,58.047848345279945,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.847474399381248,38.39381850975114,0.0,0.0,0.0,0.0,0.0,4.899909730850478,5.41499046939678,26.689117645233267,20.13718479450234,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.03709452535282,0.0,5.41499046939678,26.689117645233267,0.0,0.0,0.0,0.0,3.24,0.0,0.0,0.0,0.0,5.41499046939678,0.0,25.93115605767717,0.0,0.0,25.795056112908917,0.0,0.0,0.0,2.407986111111111,0.0,0.6175694444444444,0.0,0.0,2.7291666666666665,7.291666666666666,2.203611111111111,1.0,9,0,1,0,1,1,0,0,0,1,0,1,0,0,1,1,1,1.7382,40.51200000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1(CCN(CC1)C)C
+261,10.542414965986396,10.542414965986396,0.7708333333333333,0.7708333333333333,0.41473831272477957,138.16999999999996,128.08999999999997,138.07931294,54,0,0.18192108846384497,-0.6186914345373816,0.6186914345373816,0.18192108846384497,1.3,1.8,2.2,16.465179610713424,10.380164552346269,1.9363305866485052,-2.096887059938583,2.045235214032951,-2.2403039707299914,5.4086583127068995,-0.6048442622160951,1.8845053612018057,2.893762783606678,205.35102103799036,7.560477932315068,6.112076558222284,6.112076558222284,4.698377302757663,3.0610228899355656,3.0610228899355656,2.310658186924927,2.310658186924927,1.3008389832789808,1.3008389832789808,0.7030456738319822,0.7030456738319822,-1.25,180.91251467537336,6.864285714285714,2.5576052512449072,1.3728373702422145,60.09901273770937,10.107162755627769,0.0,12.393687143226153,0.0,0.0,0.0,0.0,0.0,4.7304076419062255,0.0,0.0,0.0,31.91546437696116,0.0,4.7304076419062255,5.687386274683562,0.0,0.0,0.0,0.0,18.99525369620486,29.733674304926662,0.0,0.0,9.630317372756704,5.687386274683562,0.0,0.0,14.09534396535438,0.0,5.20725302477729,0.0,24.52642128014937,0.0,0.0,0.0,30.18,0.0,5.20725302477729,0.0,0.0,0.0,10.417793916589787,12.393687143226153,12.13273413692322,18.99525369620486,0.0,0.0,0.7708333333333333,0.0,1.9444444444444444,10.542414965986396,1.034351851851852,0.0,3.5416666666666665,2.962962962962963,0.0,3.869992441421013,0.2857142857142857,10,0,3,0,0,0,0,1,1,2,0,3,1,0,0,0,1,0.3859999999999999,39.72900000000001,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CN(C)C1=CC=[N+](C=C1)[O-]
+262,2.388888888888889,2.388888888888889,0.611111111111111,0.611111111111111,0.4406868601183063,130.18999999999997,120.10999999999997,130.07825032,50,0,0.012743044074432778,-0.08329819634540866,0.08329819634540866,0.012743044074432778,0.5,0.9,1.3,14.494677065775743,10.12033259830702,2.4586879830672013,-1.9318804447978861,2.5215287664014316,-1.8023243265647646,5.318247650634156,1.0013500895163014,2.671891978208241,2.1709277032940717,195.96993759735608,6.552041763877789,5.773502691896259,5.773502691896259,4.949489742783178,4.000000000000001,4.000000000000001,3.4641016151377575,3.4641016151377575,2.8591167563965434,2.8591167563965434,2.116950987028629,2.116950987028629,-0.78,611.8632630096872,4.9486739683719865,1.4450401647869147,0.4761783977181372,60.93742750025855,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.45612064100329,17.75371813848418,5.917906046161393,0.0,0.0,0.0,0.0,0.0,23.671624184645573,0.0,0.0,36.45612064100329,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.671624184645573,0.0,36.45612064100329,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.917906046161393,17.75371813848418,0.0,0.0,0.0,36.45612064100329,0.0,0.0,0.0,0.0,0.0,0.0,3.194444444444444,0.0,14.13888888888889,0.0,0.0,0.4,10,0,0,4,0,4,0,0,0,0,0,0,0,1,0,1,4,2.1605999999999996,41.38000000000001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC2C3C2C=CC1C=C3
+263,4.718899281934997,4.718899281934997,0.8801851851851854,0.8801851851851854,0.6151380131927783,145.161,138.105,145.052763844,54,0,0.12395857503898804,-0.3641474320673501,0.3641474320673501,0.12395857503898804,1.0,1.8181818181818181,2.4545454545454546,16.451714889330084,10.155589622175796,1.9640249886602774,-1.9031673461321217,2.143608047175154,-1.72803955564134,5.568557830060437,0.42206522345675923,2.57938194604314,2.464776979250649,312.5534951866163,7.518661569058182,5.896913770291203,5.896913770291203,5.466326495188786,3.4245753144316566,3.4245753144316566,2.2507115932415105,2.2507115932415105,1.5073763579589186,1.5073763579589186,0.9703613287712868,0.9703613287712868,-1.5699999999999998,773.814583812942,6.160248407637458,2.580198846893159,1.1472412294864236,64.45383087635366,4.523094936973348,11.957090990487519,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.4884985994335,0.0,11.629818560158606,0.0,4.523094936973348,0.0,0.0,5.156663257125445,0.0,0.0,0.0,42.66136540640871,0.0,11.257379486545457,0.0,0.0,0.0,0.0,5.156663257125445,0.0,0.0,0.0,47.184460343382064,0.0,11.257379486545457,0.0,26.03,0.0,0.0,0.0,0.0,0.0,11.257379486545457,0.0,6.263162995639057,36.39820241076966,5.156663257125445,4.523094936973348,4.718899281934997,0.0,0.0,3.8114814814814815,1.9646759259259263,0.0,11.76651738473167,1.5717592592592593,0.0,0.0,0.0,11,0,2,0,0,0,1,1,2,2,0,2,1,0,0,0,2,2.3415999999999997,41.93900000000002,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C2=NOC=C2
+264,5.642802658100277,5.642802658100277,0.8077168367346941,0.8077168367346941,0.6746642883886572,183.254,170.14999999999998,183.104799416,70,0,0.0313911485963467,-0.3987282565025234,0.3987282565025234,0.0313911485963467,0.8571428571428571,1.5,2.142857142857143,14.5338504714983,10.006412851923233,1.9865903737189736,-2.048658561028464,2.2293220866928194,-1.8511763416548168,5.680072648242795,1.4582683055728127,2.2027527568029974,2.498254962562555,429.2434804109701,9.966255326250886,8.196152422706634,8.196152422706634,6.770856947829096,4.687392608830359,4.687392608830359,3.4369298172082616,3.4369298172082616,2.3667553882741283,2.3667553882741283,1.559472670871599,1.559472670871599,-1.7599999999999996,2070.5875913948175,8.821411268608355,3.5425546321945207,1.6187196980693859,84.19333013697033,5.733667477162185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.39820241076966,35.74682581170483,5.687386274683562,0.0,0.0,5.687386274683562,0.0,0.0,0.0,6.923737199690624,5.733667477162185,54.09438803938988,0.0,11.126902983393991,5.733667477162185,5.687386274683562,0.0,0.0,0.0,0.0,6.923737199690624,5.563451491696996,48.53093654769288,0.0,11.126902983393991,0.0,26.02,0.0,0.0,0.0,0.0,0.0,5.687386274683562,16.690354475090988,0.0,12.13273413692322,43.321939610460284,5.733667477162185,0.0,0.0,0.0,0.0,10.23021526203074,0.0,16.31969497984379,0.0,2.116756424792139,0.0,0.07692307692307693,14,2,1,0,0,0,2,0,2,1,1,1,1,0,0,0,2,3.244220000000001,61.02740000000002,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CC1=CC=CC=C1C2=CC=C(C=C2)N
+265,4.969537037037037,4.969537037037037,0.8107407407407409,0.8107407407407409,0.6151380131927782,145.16099999999994,138.105,145.052763844,54,0,0.16631722375822292,-0.3563254322261167,0.3563254322261167,0.16631722375822292,1.0,1.8181818181818181,2.4545454545454546,16.458684750107338,10.166413440615417,1.9700980537616843,-1.9047593835052026,2.160801267069261,-1.6903218997933094,5.552824129775219,0.4320391377244121,2.57938194604314,2.464776979250649,312.5534951866163,7.518661569058182,5.896913770291203,5.896913770291203,5.466326495188786,3.4275892912652544,3.4275892912652544,2.242710387318696,2.242710387318696,1.4961280432830961,1.4961280432830961,0.967114220018279,0.967114220018279,-1.5699999999999998,773.814583812942,6.160248407637458,2.580198846893159,1.1472412294864236,64.45383087635366,4.523094936973348,0.0,5.760247418874442,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.4884985994335,0.0,11.629818560158606,6.196843571613076,4.523094936973348,0.0,0.0,5.156663257125445,0.0,0.0,0.0,42.59504598238274,0.0,11.323698910571437,0.0,0.0,0.0,0.0,5.156663257125445,0.0,0.0,0.0,47.118140919356094,0.0,11.323698910571437,0.0,26.03,0.0,0.0,0.0,0.0,0.0,11.323698910571437,0.0,6.196843571613076,36.39820241076966,5.156663257125445,4.523094936973348,4.969537037037037,0.0,0.0,3.6235563114134544,1.0601851851851853,0.8107407407407409,11.72811035525321,1.6412037037037037,0.0,0.0,0.0,11,0,2,0,0,0,1,1,2,2,0,2,1,0,0,0,2,2.3415999999999997,41.93900000000002,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C(C=C1)C2=CC=NO2