smiles,MW,Vol,Dense,nHA,nHD,TPSA,nRot,nRing,MaxRing,nHet,fChar,nRig,Flex,nStereo,gasa,QED,Synth,Fsp3,MCE-18,Natural Product-likeness,Alarm_NMR,BMS,Chelating,PAINS,Lipinski,Pfizer,GSK,GoldenTriangle,logS,logD,logP,mp,bp,pka_acidic,pka_basic,caco2,MDCK,PAMPA,pgp_inh,pgp_sub,hia,f20,f30,f50,OATP1B1,OATP1B3,BCRP,BSEP,BBB,MRP1,PPB,logVDss,Fu,CYP1A2-inh,CYP1A2-sub,CYP2C19-inh,CYP2C19-sub,CYP2C9-inh,CYP2C9-sub,CYP2D6-inh,CYP2D6-sub,CYP3A4-inh,CYP3A4-sub,CYP2B6-inh,CYP2B6-sub,CYP2C8-inh,LM-human,cl-plasma,t0.5,BCF,IGC50,LC50DM,LC50FM,hERG,hERG-10um,DILI,Ames,ROA,FDAMDD,SkinSen,Carcinogenicity,EC,EI,Respiratory,H-HT,Neurotoxicity-DI,Ototoxicity,Hematotoxicity,Nephrotoxicity-DI,Genotoxicity,RPMI-8226,A549,HEK293,NR-AhR,NR-AR,NR-AR-LBD,NR-Aromatase,NR-ER,NR-ER-LBD,NR-PPAR-gamma,SR-ARE,SR-ATAD5,SR-HSE,SR-MMP,SR-p53,molstr,NonBiodegradable,NonGenotoxic_Carcinogenicity,SureChEMBL,LD50_oral,Skin_Sensitization,Acute_Aquatic_Toxicity,Toxicophores,Genotoxic_Carcinogenicity_Mutagenicity,Aggregators,Fluc,Blue_fluorescence,Green_fluorescence,Reactive,Other_assay_interference,Promiscuous O=C(O)[C@H](O)Cc1ccc(O)c(O)c1,198.05,189.06916598120114,1.0475002572322756,5,4,97.99,3,331,6,5,0,7,0.42857142857142855,1,0,0.516,2.59,0.222,16.0,1.562,"[(10, 9, 8, 7, 6, 13, 11, 12), (10, 9, 8, 7, 6, 13, 11)]",['-'],"[(6, 7, 8, 9, 11, 13, 12, 10)]","[(6, 7, 8, 9, 11, 13, 12, 10)]",0,0,0,1,-1.2919926949835072,0.8458598737845902,0.24494593601140924,165.40329605761286,269.3000995799249,4.184105729844736,5.309290010058094,-5.9879226743446035,-4.795799500640896,0.9540473222732544,1.6322879048402683e-07,0.2553994059562683,0.00036919116973876953,0.15446335077285767,0.11266613006591797,0.915106788277626,0.949620246887207,0.9990851879119873,0.0024245153181254864,0.04047127813100815,0.0009004544117487967,0.4276793599128723,49.4100483519406,-0.4407193643964854,40.61594099706404,2.010237096783385e-07,4.904782144876663e-07,1.5371454082924174e-06,1.2216827371958061e-06,7.780503437970765e-06,0.9073536396026611,4.1400936012792044e-09,0.9447402954101562,4.74668740935158e-05,2.1766411464341218e-06,0.0004283360030967742,2.508526189776237e-14,0.00044702322338707745,0.30427083373069763,12.526593668044406,2.2830607946606474,0.4021436232658335,2.4439847151494796,3.75332476530998,3.294754409715927,0.043103087693452835,0.1914220005273819,0.19701562821865082,0.3960026800632477,0.3389144539833069,0.5792127847671509,0.9679121375083923,0.13426274061203003,0.34226322174072266,0.9876906871795654,0.5564754605293274,0.49080297350883484,0.06776849180459976,0.7658365368843079,0.056916192173957825,0.1385558545589447,0.7175555229187012,0.012868799269199371,0.16854746639728546,0.04381865635514259,0.04210617020726204,0.01880292408168316,0.151028573513031,0.01796831376850605,0.035354387015104294,0.005986041855067015,0.19915041327476501,0.023676620796322823,1.972013160411734e-05,0.00045184159534983337,0.012505782768130302,0.004905577749013901," ","[(9,)]",['-'],['-'],['-'],"[(10, 9, 11, 12, 13, 6, 7, 8), (9,), (10, 9, 11, 12), (8, 9, 10, 11, 12, 13, 6, 7), (8, 9, 10, 11, 12, 13, 6, 7)]","[(4, 3, 1), (6, 5)]","[(10, 9, 11, 12, 13, 6, 7, 8), (10, 9, 8, 7, 6, 13, 11)]",['-'],0.371,0.013,0.022,0.002,0.927,0.788,0.544 CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O,348.27,396.3365199883651,0.8787229599993052,3,2,57.53,15,331,6,3,0,7,2.142857142857143,0,0,0.346,2.069,0.682,7.0,0.51,"[(20, 19, 18, 17, 16, 15, 21)]","[(0, 1, 2, 3, 4, 5, 6, 7, 8, 9)]","[(20, 19, 18, 17, 16, 15, 21, 22, 23, 24)]",['-'],0,1,1,0,-4.613541312207887,4.0452724038515155,7.457207003778581,70.68411537928075,357.53975462542707,5.536171434979556,3.867566286108119,-5.06517207154809,-4.800882833060848,0.005723648704588413,0.042833101004362106,0.01309129036962986,0.6438376605510712,0.7469908893108368,0.9919420573860407,0.8831425160169601,0.7296181917190552,0.9999710321426392,0.7558579444885254,0.9490960240364075,0.0030229995027184486,0.967170238494873,98.60376512189143,0.7915426683625687,1.0006684656118934,0.7961519360542297,0.002552249701693654,0.8407732844352722,2.7183979909750633e-05,0.20814359188079834,0.9040902853012085,0.008619727566838264,0.411228209733963,0.02094469591975212,0.001294957473874092,0.5566344261169434,0.001695361570455134,0.9880452752113342,0.30727410316467285,2.528971312520961,1.511850195848451,0.8326628403076382,4.496236903911066,5.996725589610344,3.5168365730386015,0.29651153087615967,0.5045039057731628,0.5162506699562073,0.05913512408733368,0.17704850435256958,0.12745919823646545,0.979740560054779,0.09666750580072403,0.9099715948104858,0.9970526695251465,0.9798015356063843,0.5079890489578247,0.02209835685789585,0.3049752414226532,0.2030131071805954,0.5052876472473145,4.070062914252048e-06,0.039135128259658813,0.6706936359405518,0.10163933038711548,0.043437521904706955,0.07363402098417282,0.00026539951795712113,0.0281960591673851,0.4708089232444763,0.007037259638309479,0.162009134888649,0.34566643834114075,0.0006768523016944528,0.040501296520233154,0.5600113272666931,0.012148772366344929," ",['-'],['-'],['-'],['-'],['-'],['-'],"[(20, 19, 18, 17, 16, 15, 21)]",['-'],0.613,0.23,0.042,0.193,0.775,0.833,0.331 O=C(O)/C=C/c1ccc(O)c(O)c1,180.04,177.6424800819688,1.0134963209077295,4,3,77.76,2,331,6,4,0,8,0.25,0,0,0.472,2.035,0.0,7.0,1.124,"[(9, 8, 7, 6, 5, 12, 10, 11), (9, 8, 7, 6, 5, 12, 10)]",['-'],"[(5, 6, 7, 8, 10, 12, 11, 9)]","[(5, 6, 7, 8, 10, 12, 11, 9)]",0,0,0,1,-1.837113359016723,1.7203082973330563,1.1896311812552776,219.41975302936993,278.79114679880877,4.471717918592959,2.8067891705771157,-4.940341687948143,-4.801089106603491,0.9196594953536987,0.00013525690883398056,0.01176325511187315,0.3011888861656189,0.997053001075983,0.9956378582865,0.9979940890334547,0.9702267050743103,0.9878008365631104,0.03647400438785553,0.04539705812931061,0.0017877018544822931,0.15203025937080383,64.66703673261718,-0.605755363968081,32.16006880487917,0.005846788641065359,4.989915760233998e-05,1.887883809104096e-05,0.0008352510049007833,0.004228383768349886,0.031208224594593048,0.0001984864065889269,0.0022958992049098015,0.0011516085360199213,2.602355925773736e-05,0.41360896825790405,1.6294587794618565e-06,0.8527170419692993,0.07091230154037476,14.357916801344441,2.0701246606088053,0.2994463770272098,2.7684263169352032,3.9334728739513376,3.5123116650760196,0.03779807686805725,0.10850104689598083,0.6903567314147949,0.2738095223903656,0.07924839854240417,0.30314627289772034,0.9755023121833801,0.17864002287387848,0.8483231663703918,0.9986274242401123,0.4594082832336426,0.6828611493110657,0.05123228207230568,0.5834356546401978,0.06362742185592651,0.12576967477798462,0.42497900128364563,0.007930554449558258,0.09156018495559692,0.03185037896037102,0.2828114628791809,0.8445054888725281,0.5067533850669861,0.03362244367599487,0.2801424264907837,0.048196662217378616,0.8652528524398804,0.26496565341949463,0.04205048829317093,0.0389496274292469,0.06899198889732361,0.04849030449986458," ","[(8,)]","[(1, 0, 3, 4)]",['-'],['-'],"[(9, 8, 10, 11, 12, 5, 6, 7), (8,), (9, 8, 10, 11), (3, 4, 5), (5, 4, 3, 1), (7, 8, 9, 10, 11, 12, 5, 6), (7, 8, 9, 10, 11, 12, 5, 6)]","[(4, 3, 1, 0, 2), (4,)]","[(9, 8, 10, 11, 12, 5, 6, 7), (4, 3, 1), (9, 8, 7, 6, 5, 12, 10)]",['-'],0.393,0.957,0.187,0.144,0.998,0.77,0.774 O=C(O)CCc1ccc(O)c(O)c1,182.06,180.27893902971059,1.0098794733310246,4,3,77.76,3,331,6,4,0,7,0.42857142857142855,0,0,0.612,1.815,0.222,7.0,0.942,"[(9, 8, 7, 6, 5, 12, 10, 11), (9, 8, 7, 6, 5, 12, 10)]",['-'],"[(5, 6, 7, 8, 10, 12, 11, 9)]","[(5, 6, 7, 8, 10, 12, 11, 9)]",0,0,0,1,-1.098773554386908,1.1182206050452668,0.9582258690185514,127.77425159021365,266.8344753728504,4.71952245620451,5.238910223171489,-4.69219704504312,-4.778544832468199,0.9644745588302612,0.0003075274871662259,0.011755675077438354,0.021811604499816895,0.36051374673843384,0.3545677661895752,0.8947194740176201,0.9875703454017639,0.9919307827949524,0.0045289648696780205,0.2851795256137848,0.003782739629969001,0.43875327706336975,69.00264551395186,-0.41187307099709325,25.08770074105898,0.006377427838742733,0.0006570456316694617,0.00013173236220609397,0.002597647253423929,0.0062301307916641235,0.9995669722557068,0.005959283094853163,0.7441583275794983,7.82547976996284e-06,8.175754192052409e-05,0.011573761701583862,0.00026402805815450847,0.8226788640022278,0.035236772149801254,11.493499488123836,1.9326574850538407,0.3157412288580652,2.4093008714377033,3.495354049223289,3.0927866043441474,0.028109431266784668,0.18944455683231354,0.29699423909187317,0.3182651698589325,0.19032832980155945,0.24564029276371002,0.9044750332832336,0.2959788739681244,0.839676022529602,0.9952499866485596,0.40998730063438416,0.42310622334480286,0.051968276500701904,0.7554007172584534,0.23727846145629883,0.2356516271829605,0.4257320761680603,0.011221416294574738,0.02484973520040512,0.025093818083405495,0.05073530226945877,0.0116113955155015,0.011662757024168968,0.0282633937895298,0.13392509520053864,0.6744429469108582,0.6404420733451843,0.41111159324645996,0.0009781193220987916,0.024767370894551277,0.06038873642683029,0.009681438095867634," ","[(8,)]",['-'],['-'],['-'],"[(9, 8, 10, 11, 12, 5, 6, 7), (8,), (9, 8, 10, 11), (7, 8, 9, 10, 11, 12, 5, 6), (7, 8, 9, 10, 11, 12, 5, 6)]",['-'],"[(9, 8, 10, 11, 12, 5, 6, 7), (9, 8, 7, 6, 5, 12, 10)]",['-'],0.1,0.005,0.202,0.001,0.987,0.801,0.274 COC(=O)c1ccc(O)c(O)c1,168.04,162.98295380585327,1.0310280681265032,4,2,66.76,2,331,6,4,0,7,0.2857142857142857,0,0,0.482,1.703,0.125,7.0,0.497,"[(8, 7, 6, 5, 4, 11, 9, 10), (8, 7, 6, 5, 4, 2, 3), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",0,0,0,1,-1.8302636887615473,1.5215158974851304,1.675816701858028,116.65016896035604,296.7228290508409,7.996229928590291,3.5595241663556263,-5.15809798718191,-4.709463138537063,0.3792404234409332,0.02606029249727726,0.09118184447288513,0.004495561122894287,0.8419360965490341,0.8419831544160843,0.9847855800762773,0.8296468257904053,0.9715995788574219,0.8644310832023621,0.14302507042884827,0.08331815898418427,0.9999408721923828,88.87339345466323,-0.22002485140835124,8.633901923951512,0.9888536930084229,0.36119040846824646,0.6176645755767822,0.0034917001612484455,0.22470851242542267,0.13827690482139587,0.0028361212462186813,0.4350773096084595,0.5003460049629211,0.00012723579129669815,0.04769028723239899,0.00010237431706627831,0.9972067475318909,0.9990302324295044,16.301571425255453,1.7518534724755388,0.7727510106587012,3.2812953614771483,4.31530026692549,4.027945715913843,0.07965387403964996,0.6481267809867859,0.4550248086452484,0.4108191728591919,0.20602087676525116,0.2697867155075073,0.9248955249786377,0.5056330561637878,0.6661465764045715,0.9962435960769653,0.26168060302734375,0.1790352463722229,0.1223132386803627,0.30392447113990784,0.04335187375545502,0.05570771545171738,0.18675002455711365,0.017993690446019173,0.20121321082115173,0.1477767378091812,0.2908298969268799,0.006910186260938644,0.001985790440812707,0.02204824611544609,0.09313880652189255,0.00757102994248271,4.893252480542287e-05,0.08495239168405533,0.0050021992065012455,0.020573796704411507,0.056640997529029846,0.016963452100753784," ","[(7,)]",['-'],['-'],['-'],"[(8, 7, 9, 10, 11, 4, 5, 6), (7,), (8, 7, 9, 10), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]",['-'],"[(8, 7, 9, 10, 11, 4, 5, 6), (8, 7, 6, 5, 4, 11, 9)]",['-'],0.287,0.067,0.044,0.034,0.997,0.758,0.964 CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O,346.25,393.7000610406234,0.8794766225963899,3,2,57.53,14,331,6,3,0,8,1.75,0,0,0.298,2.299,0.591,7.0,0.928,"[(20, 19, 18, 17, 16, 15, 21)]",['-'],"[(20, 19, 18, 17, 16, 15, 21, 22, 23, 24)]",['-'],0,1,1,0,-4.951566255529423,3.945386139521328,7.500229758964695,60.209144959062755,382.78316315305176,5.681811753492851,1.4438833010195173,-5.070398799714248,-4.694913932169452,0.001614342792890966,0.9607354998588562,0.0004956485936418176,0.057856082916259766,0.21511608362197876,0.9100938141345978,0.7278968691825867,0.0916791632771492,0.9644246697425842,0.6659435033798218,0.9998410940170288,0.004755231551826,0.9687874913215637,98.64328014150189,-0.5986888767160016,0.37605826223237093,0.9992958307266235,4.8599045840092e-05,0.9998550415039062,4.5659007810172625e-06,0.39345183968544006,0.9795179963111877,0.024628976359963417,0.6848698854446411,0.7979838848114014,3.078563531744294e-05,0.9882010221481323,1.003168108582031e-06,0.9999978542327881,0.21257372200489044,2.241159102575994,1.0548044360012934,1.0325401413358004,4.485538552578139,5.913185826614196,3.508506109915148,0.26286882162094116,0.4302785098552704,0.03245154768228531,0.11302661895751953,0.12155874818563461,0.11960477381944656,0.9994650483131409,0.03244442865252495,0.9809371829032898,0.9957059025764465,0.9128105044364929,0.3008570075035095,0.008058818988502026,0.29384645819664,0.03555735573172569,0.7268118262290955,3.360714799782727e-06,0.051022373139858246,0.7683372497558594,0.22933225333690643,0.0379466749727726,0.013630281202495098,0.00018526337225921452,0.022758588194847107,0.5465897917747498,0.0025370146613568068,0.31975096464157104,0.5804427862167358,0.0004699905985035002,0.16322161257266998,0.867570698261261,0.006603070069104433," ",['-'],['-'],['-'],['-'],['-'],['-'],"[(20, 19, 18, 17, 16, 15, 21)]",['-'],0.531,0.256,0.051,0.264,0.823,0.822,0.286 CCCCCCCCCCCCCc1cccc(O)c1C(=O)O,320.24,361.7445495406505,0.8852655842545418,3,2,57.53,13,331,6,3,0,7,1.8571428571428572,0,0,0.442,2.027,0.65,7.0,0.554,"[(18, 17, 16, 15, 14, 13, 19)]","[(0, 1, 2, 3, 4, 5, 6, 7, 8, 9)]","[(18, 17, 16, 15, 14, 13, 19, 20, 21, 22)]",['-'],0,1,1,0,-4.190195889606366,3.8558874156344767,6.777972232361719,76.03271524962524,356.634024174958,5.2308750283414485,2.75810005336959,-5.058204756006526,-4.775229239835626,0.019735589623451233,0.07238095998764038,0.01723434403538704,0.4988781213760376,0.6151773929595947,0.9807975236326456,0.8249253928661346,0.7430413961410522,0.9998084902763367,0.6452482342720032,0.943261981010437,0.00524958036839962,0.9542999863624573,98.1213574969537,0.5369414756619961,1.2330830417837513,0.792613685131073,0.002390880137681961,0.8349084854125977,2.631810821185354e-05,0.20858438313007355,0.8895225524902344,0.008188948035240173,0.3873433470726013,0.020811554044485092,0.0014612323138862848,0.5012037754058838,0.0015315776690840721,0.9852922558784485,0.3077339828014374,2.4665174323616057,1.2190333854986866,0.9905301430705119,4.452653933181588,5.870759151794076,3.4600613102425792,0.237557515501976,0.440495103597641,0.5331823229789734,0.07833011448383331,0.18960092961788177,0.11999539285898209,0.9675476551055908,0.10737425088882446,0.9112308621406555,0.9969826340675354,0.9711805582046509,0.5019155740737915,0.0333738848567009,0.31961867213249207,0.22066576778888702,0.5363785624504089,1.6627460354357027e-05,0.0397556871175766,0.5491746664047241,0.09309688955545425,0.06720726937055588,0.07090640068054199,0.00030463829170912504,0.030046820640563965,0.45304179191589355,0.007068057078868151,0.168694868683815,0.3521302044391632,0.0009961056057363749,0.049068160355091095,0.5573423504829407,0.014118563383817673," ",['-'],['-'],['-'],['-'],['-'],['-'],"[(18, 17, 16, 15, 14, 13, 19)]",['-'],0.506,0.079,0.065,0.2,0.786,0.842,0.331 CCCCC/C=C/C/C=C/CCCCCCCc1cccc(O)c1C(=O)O,372.27,425.6555725405963,0.8745803509115231,3,2,57.53,15,331,6,3,0,9,1.6666666666666667,0,1,0.256,2.518,0.542,7.0,1.095,"[(22, 21, 20, 19, 18, 17, 23)]",['-'],"[(22, 21, 20, 19, 18, 17, 23, 24, 25, 26)]",['-'],0,1,1,0,-4.718270835282423,4.014976868855703,7.736993295012699,53.03543715518357,388.0651102524263,5.811494523502982,1.6335374328752366,-5.205842592328349,-4.840933235045566,0.0076187471859157085,0.882250189781189,0.002864798530936241,0.0009914040565490723,0.06380736827850342,0.5088269412517548,0.918183833360672,0.33248665928840637,0.9074409008026123,0.1007634624838829,0.9999914169311523,1.935557520482689e-06,0.9553658366203308,98.75212348107694,-0.5581067838759999,0.2854108339840165,0.9991061091423035,0.0001091269587050192,0.9997312426567078,4.640049056092721e-08,0.9574571847915649,0.9991509914398193,0.010192564688622952,0.9872655868530273,0.7915757298469543,5.3679713118981454e-08,0.9999998807907104,4.590814933180809e-05,1.0,0.8862244486808777,2.563442662605026,0.9788139938558147,1.0261419505903409,4.663149197979864,6.141269910466414,3.927556724223976,0.14036047458648682,0.46918895840644836,0.6342796683311462,0.01146291196346283,0.08889418840408325,0.16869553923606873,0.9982225298881531,0.032346002757549286,0.0018578653689473867,0.8703237175941467,0.9855273962020874,0.9250313639640808,0.08020132035017014,0.684541642665863,0.3031788766384125,0.6568435430526733,0.00412358483299613,0.08419990539550781,0.44814345240592957,0.19021327793598175,1.2133818927395623e-05,1.5342367376547372e-09,4.1830044210655615e-05,9.737629625305999e-06,0.005225585773587227,4.6044313251059066e-08,0.20485003292560577,0.9999392032623291,8.449346777794631e-10,0.9999518394470215,0.9999961853027344,7.054166871967027e-06," ",['-'],['-'],['-'],['-'],['-'],['-'],"[(22, 21, 20, 19, 18, 17, 23)]",['-'],0.644,0.289,0.047,0.276,0.763,0.78,0.245 CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)O,374.28,428.29203148833807,0.8738897118850347,3,2,57.53,16,331,6,3,0,8,2.0,0,0,0.236,2.327,0.625,7.0,0.859,"[(22, 21, 20, 19, 18, 17, 23)]","[(7, 8, 9, 10, 11, 12, 13, 14, 15, 16)]","[(22, 21, 20, 19, 18, 17, 23, 24, 25, 26)]",['-'],0,1,1,0,-5.680032010409947,4.134691341919827,8.214759725580686,65.9219983211152,390.09553474407085,5.814681922445863,2.328194108213834,-5.084404418221036,-4.702022723111585,0.0005781151703558862,0.91078782081604,0.00024146036594174802,0.08584827184677124,0.2670629024505615,0.961895152926445,0.8184986561536789,0.10647623240947723,0.9936882853507996,0.7101137638092041,0.999758780002594,0.0027718169149011374,0.9781253933906555,98.78407613490809,-0.5105464045103205,0.2651716500454848,0.9990869760513306,8.189227628463414e-06,0.9994452595710754,1.3083550811643363e-06,0.12661801278591156,0.9745945334434509,0.0697522759437561,0.847737193107605,0.4526102542877197,1.5880879800533876e-05,0.999872088432312,2.2895105757925194e-06,0.999977707862854,0.1998940259218216,2.2824294497244066,1.1640143342678422,0.83532288302085,4.521138401022771,6.060481847530147,3.443020045518205,0.3043132722377777,0.4803100824356079,0.03289194777607918,0.09044573456048965,0.11276797205209732,0.13500982522964478,0.9996438026428223,0.031997065991163254,0.9802660346031189,0.9958129525184631,0.9350728988647461,0.30423542857170105,0.005746921990066767,0.2720640003681183,0.033511511981487274,0.6880964636802673,1.237605147252907e-06,0.049894120544195175,0.8342319130897522,0.23804527521133423,0.025550737977027893,0.015995368361473083,0.00014398404164239764,0.023990824818611145,0.5703117847442627,0.0029828925617039204,0.29836446046829224,0.5754000544548035,0.0003080128226429224,0.1530073881149292,0.8664708137512207,0.004973814357072115," ",['-'],['-'],['-'],['-'],['-'],['-'],"[(22, 21, 20, 19, 18, 17, 23)]",['-'],0.634,0.31,0.035,0.266,0.8,0.817,0.287 O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1,284.1,299.5445260818601,0.9484399655574431,4,2,66.76,6,331,6,4,0,14,0.42857142857142855,0,0,0.503,1.962,0.118,11.0,0.621,"[(8, 7, 6, 5, 4, 11, 9, 10), (3, 2, 1, 0, 12, 13), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",0,1,0,0,-3.1596754855656553,3.0678338364782394,3.242548172794944,102.46748418543484,342.4089631522498,8.779151248301119,3.525783741572179,-5.181322462145467,-4.652315474476509,0.10146632790565491,0.6077114939689636,0.0027826987206935883,0.059440791606903076,0.9759426079690456,0.9833493158221245,0.9936143602244556,0.9907959699630737,0.9862886667251587,0.055054597556591034,0.9627671241760254,0.04947628453373909,0.061932723969221115,93.60090359996187,-0.2969177269530192,6.031946544362322,0.9992140531539917,0.004990926943719387,0.977340579032898,0.01818077079951763,0.9853692650794983,0.011123533360660076,0.2834101915359497,0.0010582271497696638,0.998755931854248,0.006045877002179623,0.9977642297744751,7.230121264001355e-05,0.9999815225601196,0.9835399389266968,14.920167610507583,1.1501421700435097,1.304259154425095,4.292141919075625,5.388410084326811,5.09558816905778,0.32808616757392883,0.814083993434906,0.3030034601688385,0.45922183990478516,0.05657055228948593,0.4223960340023041,0.9920749664306641,0.35813403129577637,0.0711081475019455,0.945620059967041,0.08815859258174896,0.3274240791797638,0.1443028748035431,0.34251657128334045,0.019269583746790886,0.05690734088420868,0.23254384100437164,0.015398452989757061,0.33451783657073975,0.4402752220630646,0.6559404730796814,0.6540040373802185,0.9115970134735107,0.271920770406723,0.9457234740257263,0.5108565092086792,0.44063878059387207,0.2624492943286896,0.9235250353813171,0.3672758936882019,0.5714805722236633,0.9106688499450684," ","[(7,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(3, 2, 1, 0, 12), (8, 7, 9, 10, 11, 4, 5, 6), (7,), (8, 7, 9, 10), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]","[(3, 2, 1, 0, 12, 13), (3, 2, 1, 0, 12), (3,)]","[(8, 7, 9, 10, 11, 4, 5, 6), (3, 2, 1), (8, 7, 6, 5, 4, 11, 9)]","[(3, 2, 1, 0, 12)]",0.965,1.0,0.245,0.867,0.905,0.743,0.932 O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O,422.06,408.2368332721486,1.0338606553873504,9,5,169.43,5,331,6,9,0,23,0.21739130434782608,0,1,0.454,2.765,0.0,44.0,0.421,"[(4, 3, 29, 30, 28), (11, 10, 9, 8, 7, 16, 12)]","[(1, 0, 2, 13, 14, 15, 23, 24, 25), (3, 4, 5, 6, 27, 28, 29, 30)]","[(11, 10, 9, 8, 7, 16, 12, 13, 14, 15)]",['-'],0,0,1,0,-3.711475246340646,1.8850137898599943,3.281176463030328,339.0295028475526,378.8380474583115,2.469286811390787,0.8319811714344807,-5.491539341747136,-4.66415370328293,0.9999957084655762,7.377503052907741e-09,0.003148163203150034,0.0024752020835876465,0.0012205243110656738,0.020914137363433838,0.0723719596862793,0.867435872554779,0.982562780380249,5.523280833585886e-06,0.009038353338837624,9.72399448073702e-07,0.9990081191062927,98.89527442172144,-1.166444848912342,1.1656300812316536,0.9999984502792358,1.013870928545657e-06,1.0,1.5716551281911325e-15,1.0,0.00028127466794103384,3.0803271329205018e-06,1.7469318436269532e-08,3.016896471308428e-06,2.3961183615028858e-05,0.9998494386672974,1.2117968863192873e-15,1.0,0.0003469532821327448,0.4601116502814966,1.7485682401971823,0.31810601644306824,2.716232233642114,4.011968629855815,3.5233306723993008,0.007666919380426407,0.0028178400825709105,0.9933846592903137,0.15234676003456116,0.5374733209609985,0.42523089051246643,0.9516831040382385,0.03818051517009735,0.00036613288102671504,0.9567386507987976,0.8241535425186157,0.7903866171836853,0.07102490216493607,0.9538913369178772,0.5419049859046936,0.9931377172470093,0.9921764731407166,0.0493311807513237,0.016447998583316803,0.018772736191749573,0.05903426185250282,0.15148857235908508,0.04334302619099617,0.014621192589402199,0.10397905856370926,0.0011023428523913026,0.08145272731781006,0.8150956034660339,0.02661789208650589,0.013039721176028252,0.23428528010845184,0.0017210901714861393," ","[(3, 29, 30, 28)]","[(29, 30, 28, 27)]",['-'],['-'],"[(4, 5, 3, 29, 28, 30), (27, 28, 29), (28, 27, 5, 6, 7)]","[(4, 3, 1, 0, 2), (4, 3, 29, 30, 28), (4,)]","[(4, 3, 1), (11, 10, 9, 8, 7, 16, 12)]","[(4, 3, 29, 30, 28)]",0.687,0.667,0.202,0.581,0.681,0.989,0.979 O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,474.08,445.8004320221037,1.0634354880492671,12,6,208.12,11,331,6,12,0,18,0.6111111111111112,2,0,0.172,3.514,0.091,36.0,0.705,"[(8, 7, 6, 5, 4, 11, 9, 10), (3, 2, 1, 0, 12, 13), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",1,0,1,0,-3.3088307168207987,1.4579511843964439,1.2889603208990101,258.9808970117843,326.70981011704725,4.790338318795364,3.012458806751877,-6.955131095278487,-4.975572191409119,0.9998981952667236,7.226682030569975e-10,7.237765089485038e-07,0.7244885861873627,0.9999654693347111,0.9999937430384307,0.9999926062837403,0.9999450445175171,0.9999992847442627,7.331578331104538e-07,0.00012321585381869227,1.8146873117075302e-05,0.31616127490997314,74.99172742942211,-0.3023477331598352,13.09810174414346,0.24057534337043762,4.744379475596361e-05,4.998912845621817e-05,3.34215059183407e-07,0.0003472045937087387,0.0017127800965681672,0.0023790074046701193,0.015333026647567749,0.009873551316559315,1.035044583375111e-08,0.9998016953468323,4.872923679150043e-12,0.9999256134033203,0.22063016891479492,5.34029334080787,1.9361722968624235,0.7241036286425837,3.706126313832231,4.857236070722768,4.672772542402273,0.02005094103515148,0.051187172532081604,0.9750778079032898,0.30848127603530884,0.030432535335421562,0.43340790271759033,0.9999911785125732,0.11818741261959076,0.4207013249397278,0.9926808476448059,0.19887509942054749,0.5511627197265625,0.00482682790607214,0.8631619215011597,0.04708164185285568,0.7621450424194336,0.9345231652259827,0.0023701400496065617,0.30919724702835083,0.019883664324879646,6.165624654386193e-05,0.09395945072174072,0.05130883678793907,2.6622996301739477e-05,0.00031834200490266085,4.135381095693447e-05,0.0198559258133173,0.6109998226165771,0.0009717807406559587,0.00010135237243957818,0.006001038011163473,0.07802611589431763," ","[(7,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(3, 2, 1, 0, 12), (8, 7, 9, 10, 11, 4, 5, 6), (7,), (8, 7, 9, 10), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]","[(3, 2, 1, 0, 12, 13), (3, 2, 1, 0, 12), (3,)]","[(8, 7, 9, 10, 11, 4, 5, 6), (3, 2, 1), (8, 7, 6, 5, 4, 11, 9)]","[(3, 2, 1, 0, 12)]",0.825,1.0,0.083,0.541,0.673,0.989,0.518 O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,360.08,349.3649601639376,1.0306700472509733,8,5,144.52,7,331,6,8,0,15,0.4666666666666667,1,0,0.298,2.903,0.111,30.0,1.128,"[(8, 7, 6, 5, 4, 11, 9, 10), (3, 2, 1, 0, 12, 13), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",0,0,0,0,-3.0331537910467006,1.9523088670250857,2.0048930262668287,199.62967967953625,294.3651489734546,5.384852124782379,3.1361216279252724,-6.512613358523323,-5.000854628495106,0.9204217791557312,1.6539546550120576e-06,0.005813069175928831,0.025238633155822754,0.9758472498506308,0.9848726252093911,0.9996050105837639,0.9998171925544739,0.9997580647468567,0.0005278533208183944,0.013592337258160114,2.401246820227243e-05,0.1050075814127922,77.2768807481493,-0.34604549431181875,12.468697442983384,5.33660568180494e-07,8.691989350495533e-10,2.8905613902452387e-08,2.155085439881077e-06,0.00031040803878568113,0.2180655598640442,7.426039783098304e-09,1.1182921753061237e-06,0.00012740030069835484,2.0200297967676306e-06,0.10592947900295258,8.077444420794e-14,0.23473799228668213,0.034727033227682114,13.23843381177997,1.9064336362157825,0.8508800413275459,3.6996852689369963,4.845213049085979,4.578420905862494,0.05608454346656799,0.2698822617530823,0.9607134461402893,0.5487824082374573,0.31158381700515747,0.9242035150527954,0.9998955726623535,0.07217709720134735,0.013781435787677765,0.9603195190429688,0.23979905247688293,0.6990770101547241,0.055087488144636154,0.9030556082725525,0.040390945971012115,0.4884767234325409,0.997017502784729,0.006252220366150141,0.6908224821090698,0.0655638799071312,0.013344157487154007,0.30137255787849426,0.6016019582748413,0.019128138199448586,0.009433330968022346,0.002775088883936405,0.36781570315361023,0.15230315923690796,0.0012822241988033056,0.0007213798817247152,0.009735957719385624,0.0428563691675663," ","[(7,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(3, 2, 1, 0, 12), (8, 7, 9, 10, 11, 4, 5, 6), (7,), (8, 7, 9, 10), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]","[(3, 2, 1, 0, 12, 13), (3, 2, 1, 0, 12), (3,)]","[(8, 7, 9, 10, 11, 4, 5, 6), (3, 2, 1), (8, 7, 6, 5, 4, 11, 9)]","[(3, 2, 1, 0, 12)]",0.9,0.97,0.032,0.302,0.659,0.955,0.48 O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H]1O,516.13,491.7683876936756,1.0495387928869868,12,7,211.28,9,331,6,12,0,23,0.391304347826087,2,1,0.156,3.829,0.24,81.29,1.349,"[(8, 7, 6, 5, 4, 11, 9, 10), (3, 2, 1, 0, 12, 13), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",1,0,1,1,-3.305099208815191,1.5400271123296596,1.5249216536717998,239.30603791179743,324.92329469057074,5.341314061739458,3.609784258470239,-6.596241317153321,-5.139684801702233,0.9993201494216919,1.8920298998637008e-06,0.023004282265901566,0.1686750054359436,0.9996844737615902,0.9999024063072284,0.9999659241038898,0.9985840320587158,0.997422456741333,0.001967792399227619,0.0002949841145891696,1.271370092581492e-05,0.9094001650810242,71.87567782784514,0.626576432287827,30.115128077044357,2.7177780425463594e-12,1.952469161103532e-21,4.270430675745729e-09,1.7946746519448276e-11,1.276220240598036e-10,1.3641379692508337e-10,1.7230791016231706e-08,1.6770788359010293e-19,4.411193632591903e-09,4.011238769526665e-13,0.9997268319129944,1.342091755073279e-19,0.9999998807907104,8.58923522173427e-06,5.153561391250285,2.981176695896876,0.592284775367218,3.35855266198245,4.59026778751769,4.316710529091498,0.03375353291630745,0.25704270601272583,0.1130475327372551,0.5291275978088379,0.11355093121528625,0.6527156829833984,0.9999796152114868,0.054926373064517975,0.002470203908160329,0.5576945543289185,0.16105332970619202,0.4520363211631775,0.007011712528765202,0.9289517402648926,0.004069994669407606,0.45891162753105164,0.20331788063049316,0.01515304297208786,0.9521558284759521,0.2929636836051941,0.0010069553973153234,0.02282903343439102,0.299399197101593,0.0001571877219248563,0.4306333661079407,0.01739880070090294,0.04251415655016899,0.5637176632881165,0.25012895464897156,0.11951570212841034,0.03965793922543526,0.3103824853897095," ","[(7,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(3, 2, 1, 0, 12), (8, 7, 9, 10, 11, 4, 5, 6), (7,), (8, 7, 9, 10), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]","[(3, 2, 1, 0, 12, 13), (3, 2, 1, 0, 12), (16, 15, 14), (3,)]","[(8, 7, 9, 10, 11, 4, 5, 6), (3, 2, 1), (8, 7, 6, 5, 4, 11, 9)]","[(3, 2, 1, 0, 12)]",0.783,1.0,0.077,0.634,0.53,0.656,0.508 O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1,516.13,491.7683876936756,1.0495387928869868,12,7,211.28,9,331,6,12,0,23,0.391304347826087,4,0,0.156,4.141,0.24,81.29,1.642,"[(8, 7, 6, 5, 4, 11, 9, 10), (3, 2, 1, 0, 12, 13), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",1,0,1,1,-3.7097893787729515,1.3378907214122218,1.2392841098932208,287.93208874163906,355.6573594428247,6.077184887491235,3.4533730513331395,-6.655843497553224,-5.0461635502704425,0.9997919201850891,7.349556341296193e-08,0.009227552451193333,0.24177736043930054,0.9987756967311725,0.9994170477730222,0.9999608976613672,0.9989101886749268,0.9997169375419617,0.0073327189311385155,0.00016138399951159954,2.1190748157096095e-05,0.843277633190155,63.507425885796025,-0.04229146706964748,32.30932512809029,7.559866332940146e-08,4.1763585645338e-11,2.5815424464781245e-07,2.6206713882315213e-11,5.2385483286343515e-05,0.0010268159676343203,1.2260420589882415e-06,6.487727688408995e-09,0.5319216251373291,1.368852196037551e-07,0.976947009563446,1.7003856836354765e-19,0.999963641166687,0.0001859175827121362,5.711189692349759,2.739176601735475,0.5278250473699828,3.288540663229097,4.573758635232853,4.246573544109274,0.03153395280241966,0.24367131292819977,0.15432234108448029,0.6182012557983398,0.25238677859306335,0.7387411594390869,0.9999929666519165,0.07677757740020752,0.005562450271099806,0.6825898885726929,0.4225233495235443,0.5440962314605713,0.011796288192272186,0.9057384729385376,0.009182450361549854,0.5355523228645325,0.4750858545303345,0.01808883436024189,0.9836380481719971,0.3872271180152893,0.0009655286557972431,0.034320637583732605,0.08267370611429214,4.055503450217657e-05,0.20059740543365479,0.006149357184767723,0.013311700895428658,0.41136643290519714,0.04645077511668205,0.04542173072695732,0.09514166414737701,0.18773162364959717," ","[(7,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(3, 2, 1, 0, 12), (8, 7, 9, 10, 11, 4, 5, 6), (7,), (8, 7, 9, 10), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]","[(3, 2, 1, 0, 12, 13), (3, 2, 1, 0, 12), (15, 14, 13), (3,)]","[(8, 7, 9, 10, 11, 4, 5, 6), (3, 2, 1), (8, 7, 6, 5, 4, 11, 9)]","[(3, 2, 1, 0, 12)]",0.743,1.0,0.103,0.628,0.555,0.641,0.397 O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,354.1,331.47259351093885,1.0682632800781295,9,6,164.75,5,331,6,9,0,15,0.3333333333333333,4,0,0.234,3.871,0.375,60.273,2.246,"[(8, 7, 6, 5, 4, 11, 9, 10), (3, 2, 1, 0, 12, 13), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",0,0,0,0,-2.958438376854759,1.3048548678208265,1.0356746110042157,212.490972399133,294.1930816647696,4.223168003877223,4.101800162426072,-6.426161609491832,-5.1580690652537085,0.9990391731262207,2.5594192720745923e-06,0.07899045199155807,0.10625731945037842,0.9915196979418397,0.9958654958754778,0.9992095553316176,0.9970453381538391,0.9984434247016907,0.001956980675458908,0.002440200885757804,0.00018711267330218107,0.556046187877655,64.83117821353991,-0.01155725723496899,31.621159793269005,4.119785845801971e-09,4.068025864084612e-12,3.335585915920092e-06,1.0062385369380422e-09,2.9037965987299685e-07,0.0034406583290547132,1.1265901775914244e-06,5.510251699369917e-10,3.9663845541326737e-08,6.881551684045917e-08,0.9445011019706726,5.6539341695744916e-18,0.999996542930603,0.00027077304548583925,3.3397082906563718,2.7576872775294694,0.4190947412147654,3.045559441438168,4.531140098092416,3.9366311414767026,0.02502553164958954,0.09298104792833328,0.2910897135734558,0.3860540986061096,0.05393393337726593,0.40987852215766907,0.9863648414611816,0.224930077791214,0.008178474381566048,0.8413791060447693,0.10855290293693542,0.5428606271743774,0.009292226284742355,0.9215975999832153,0.02816934697329998,0.4405995011329651,0.2432895451784134,0.01598620042204857,0.2029847949743271,0.04604826122522354,0.0028138449415564537,0.0490175224840641,0.1823335886001587,0.0012940240558236837,0.5635568499565125,0.011642597615718842,0.10964484512805939,0.20551744103431702,0.16488605737686157,0.05638950318098068,0.017945533618330956,0.214441180229187," ","[(7,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(3, 2, 1, 0, 12), (8, 7, 9, 10, 11, 4, 5, 6), (7,), (8, 7, 9, 10), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]","[(3, 2, 1, 0, 12, 13), (3, 2, 1, 0, 12), (16, 15, 14), (3,)]","[(8, 7, 9, 10, 11, 4, 5, 6), (3, 2, 1), (8, 7, 6, 5, 4, 11, 9)]","[(3, 2, 1, 0, 12)]",0.597,0.632,0.135,0.249,0.383,0.414,0.317 O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,354.1,331.47259351093885,1.0682632800781295,9,6,164.75,5,331,6,9,0,15,0.3333333333333333,4,0,0.234,3.871,0.375,60.273,2.246,"[(8, 7, 6, 5, 4, 11, 9, 10), (3, 2, 1, 0, 12, 13), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",0,0,0,0,-2.7554907785182468,1.2809940063019607,0.8361197965943497,207.9871522415892,290.51900853227744,4.480982639630832,4.335678681554863,-6.332542132485166,-5.085308788520011,0.9996212720870972,8.763367418396228e-07,0.3145790696144104,0.6755651235580444,0.9973706894088537,0.9994605219108053,0.9998188272002153,0.9974260926246643,0.9984663724899292,0.0036273852456361055,0.0003645341203082353,0.0010689629707485437,0.42439085245132446,56.53400255933507,0.4117343242977919,41.26523420862381,1.4955016780504593e-08,1.2859949771737433e-09,1.5111452285054838e-06,1.6400228952662133e-09,1.8663135961105581e-06,0.0003997603780589998,9.661391231929883e-06,1.0277555473336975e-09,1.3873126590624452e-05,8.558562569760397e-08,0.5910701155662537,6.723821361174306e-19,0.9995881915092468,0.01886719837784767,2.8337510173457927,2.96532691404422,0.46936719776280555,3.122038320790544,4.666945936481116,4.08825129363196,0.008126422762870789,0.038212694227695465,0.2285248339176178,0.3866048753261566,0.02346334606409073,0.5786610245704651,0.9959968328475952,0.14946281909942627,0.031791672110557556,0.8735847473144531,0.037088025361299515,0.4475807547569275,0.0018685368122532964,0.8890284299850464,0.06652742624282837,0.6895323991775513,0.7180769443511963,0.024274509400129318,0.0640290305018425,0.03154165297746658,0.004078385885804892,0.04196648299694061,0.21997353434562683,0.0014321792405098677,0.3860258162021637,0.015001348219811916,0.08835718035697937,0.12089885771274567,0.04140518233180046,0.03551696240901947,0.0166298970580101,0.17137430608272552," ","[(7,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(3, 2, 1, 0, 12), (8, 7, 9, 10, 11, 4, 5, 6), (7,), (8, 7, 9, 10), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]","[(3, 2, 1, 0, 12, 13), (3, 2, 1, 0, 12), (16, 15, 14), (3,)]","[(8, 7, 9, 10, 11, 4, 5, 6), (3, 2, 1), (8, 7, 6, 5, 4, 11, 9)]","[(3, 2, 1, 0, 12)]",0.584,0.672,0.111,0.262,0.382,0.463,0.317 O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,718.15,684.2534613801339,1.0495379863354977,16,9,278.04,14,331,9,16,0,33,0.42424242424242425,4,0,0.058,4.541,0.167,111.429,0.974,"[(8, 7, 6, 5, 4, 10, 9, 37), (3, 2, 1, 0, 38, 39), (21, 20, 19, 18, 17, 24, 22)]","[(7, 8, 20, 21, 22, 23, 32, 33, 34, 35)]","[(17, 18, 19, 20, 22, 24, 23, 21), (5, 4, 10, 9, 7, 6, 8, 37, 28)]","[(17, 18, 19, 20, 22, 24, 23, 21)]",1,0,1,1,-4.347542047904241,1.9636268021151553,2.346744313496814,283.91067687282697,391.02117922528436,5.8859664920235595,1.6774729073502446,-7.261308630713666,-4.875629092563771,0.9983086585998535,2.8381851990139095e-12,0.0011795925674960017,7.069110870361328e-05,0.9370232000946999,0.972430132329464,0.9999865552881602,0.999997615814209,0.9999982118606567,1.8736470508429193e-07,0.0026070582680404186,8.862827138855778e-11,0.019621780142188072,78.63613639313081,-0.2620673031927757,5.939713256673352,3.830641652997549e-16,4.278378636704742e-17,6.103979457029295e-15,2.9242282206798365e-11,1.4327908957056934e-06,0.43369874358177185,7.378767377839247e-17,9.018848445840888e-10,5.243417922073945e-10,2.281592414998812e-10,0.0067512281239032745,1.5310693160643516e-26,0.004784606397151947,0.0016434978460893035,7.199613065643038,3.0687905371751127,0.6693856234719473,4.1518115157279345,5.221951820638783,4.950856920364703,0.03170318529009819,0.06404954940080643,0.9991850256919861,0.509181797504425,0.5486905574798584,0.9962576627731323,0.9999996423721313,0.004956818651407957,2.011882088481798e-06,0.8033652305603027,0.17576847970485687,0.9309079647064209,0.00878149550408125,0.9975778460502625,0.01261882297694683,0.9638473987579346,0.9999936819076538,0.00316551118157804,0.9509921073913574,0.04650247469544411,0.00765399681404233,0.0578521303832531,0.16308173537254333,0.0020968345925211906,8.98723810678348e-05,0.001655773725360632,0.017860019579529762,0.11095160245895386,1.9479869024507934e-06,0.00019164079276379198,0.004641262348741293,0.0012930126395076513," ","[(20,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(3, 2, 1, 0, 38), (21, 20, 22, 23, 24, 17, 18, 19), (8, 7, 9, 37, 28, 10, 4, 5, 6), (20,), (21, 20, 22, 23), (10,), (29, 28, 37, 9), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 37, 10, 4, 5), (11, 12, 13, 14, 15, 25), (19, 20, 21, 22, 23, 24, 17, 18)]","[(3, 2, 1, 0, 38, 39), (3, 2, 1, 0, 38), (3,)]","[(21, 20, 22, 23, 24, 17, 18, 19), (3, 2, 1), (8, 7, 6, 5, 4, 10, 9)]","[(3, 2, 1, 0, 38)]",0.923,0.339,0.086,0.665,0.58,0.997,0.367 O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,538.11,512.530981298165,1.049907263434197,12,7,211.28,9,331,9,12,0,26,0.34615384615384615,3,1,0.125,4.025,0.148,87.613,1.36,"[(8, 7, 6, 5, 4, 10, 9, 24), (3, 2, 1, 0, 25, 26), (20, 19, 18, 17, 16, 23, 21)]","[(7, 8, 19, 20, 21, 22, 31, 32, 33, 34)]","[(16, 17, 18, 19, 21, 23, 22, 20), (5, 4, 10, 9, 7, 6, 8, 24, 15)]","[(16, 17, 18, 19, 21, 23, 22, 20)]",1,0,1,1,-3.440473145848947,1.7900804677632807,2.00626792591978,273.46049777571244,339.53642219492923,4.39604471209933,2.1219651546298817,-6.993922873572932,-4.92874206385355,0.9993718266487122,3.0495594938173554e-09,0.00738056655973196,0.04819542169570923,0.9847846953198314,0.9913622187450528,0.9999415792954096,0.9996992349624634,0.9993544220924377,6.466604099841788e-05,0.0019705542363226414,6.030735022477529e-08,0.39770936965942383,79.38370195582607,-0.3411193645521149,9.26003522777976,6.343455621893312e-11,9.214831453224423e-14,3.0684836616057254e-11,4.9519464084823994e-08,4.739966698252829e-06,0.9013012647628784,2.792564790521368e-11,2.1844503095280743e-08,1.1845475711425024e-08,2.476241434123949e-08,0.00022692042693961412,2.6254950456859207e-18,0.018736252561211586,0.00030633798451162875,4.35732976512446,2.8598850724344604,0.6905536793696501,3.908469056091682,5.033463911875188,4.673714837274318,0.026483528316020966,0.06405425071716309,0.9828687906265259,0.31870508193969727,0.3078314960002899,0.9596671462059021,0.9998887777328491,0.009162260219454765,0.0001745641347952187,0.9435619115829468,0.2551262676715851,0.8291005492210388,0.010710170492529869,0.9784814119338989,0.03520836681127548,0.7836164832115173,0.9997957348823547,0.0031936713494360447,0.31762441992759705,0.05834434553980827,0.048877716064453125,0.17090564966201782,0.315440833568573,0.019164906814694405,0.0008940885891206563,0.009777886793017387,0.31284159421920776,0.33792412281036377,0.000508837285451591,0.007410046644508839,0.011758816428482533,0.028069481253623962," ","[(19,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(3, 2, 1, 0, 25), (20, 19, 21, 22, 23, 16, 17, 18), (8, 7, 9, 24, 15, 10, 4, 5, 6), (19,), (20, 19, 21, 22), (10,), (16, 15, 24, 9), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 24, 10, 4, 5), (18, 19, 20, 21, 22, 23, 16, 17)]","[(3, 2, 1, 0, 25, 26), (3, 2, 1, 0, 25), (3,)]","[(20, 19, 21, 22, 23, 16, 17, 18), (3, 2, 1), (8, 7, 6, 5, 4, 10, 9)]","[(3, 2, 1, 0, 25)]",0.866,0.372,0.211,0.662,0.59,0.99,0.423 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,786.26,725.8465144919147,1.0832317636055249,20,12,324.44,14,331,6,20,0,32,0.4375,15,1,0.054,5.372,0.571,131.182,1.605,"[(16, 15, 14, 13, 12, 19, 17, 18), (40, 39, 37, 38, 36, 35), (16, 15, 14, 13, 12, 19, 17)]","[(6, 7, 27, 28, 29, 30, 31, 32, 33, 34, 49, 50, 51, 52)]","[(12, 13, 14, 15, 17, 19, 18, 16)]","[(12, 13, 14, 15, 17, 19, 18, 16)]",1,0,1,1,-1.8614481868260329,0.7370695724348184,-0.3756408787225145,161.6414274821101,323.8068586702457,5.101224247683923,5.551935394633566,-6.871315120066516,-5.106988194582799,0.9996492862701416,7.729126849653767e-08,0.13270416855812073,0.9931082115508616,0.9983957190997899,0.9999983149081118,0.999992211523022,0.9999927282333374,0.9999990463256836,0.005921448115259409,2.016796088355477e-06,0.000343607971444726,0.01010418962687254,61.307653086368816,-0.34952640600348583,32.88500919386907,1.3004461396626255e-10,1.3941735765854446e-08,2.955101441326491e-10,1.352306071567e-07,1.2865277767559746e-06,1.5414091336651836e-08,5.950368670015749e-11,1.3068164606000465e-10,0.0002775290922727436,6.310489766292449e-07,0.9988929629325867,3.846964637079026e-26,0.9999967813491821,0.9492598176002502,1.2378872166396326,5.063718341907713,0.6211948165542256,3.326533879852632,5.041756587464745,4.351428569323099,0.013174436055123806,0.17608501017093658,0.9300552010536194,0.9814354181289673,0.0021045743487775326,0.01373410876840353,0.9999997615814209,0.008109206333756447,4.491802840789205e-08,0.016429563984274864,0.00044712936505675316,0.4191499948501587,8.75149344210513e-05,0.9993184804916382,0.0756332129240036,0.47584113478660583,0.7815935015678406,0.0361713245511055,0.9970591068267822,0.6859849095344543,0.00878840871155262,0.016744649037718773,0.4561789929866791,0.004430325236171484,0.39820995926856995,0.20289331674575806,0.0010509153362363577,0.41688773036003113,0.0004216235247440636,0.19637461006641388,0.055596429854631424,0.05133257061243057," ","[(1, 2, 3), (15,)]","[(37, 38, 39, 40)]",['-'],['-'],"[(3,), (40, 39, 37, 38, 36), (16, 15, 17, 18, 19, 12, 13, 14), (15,), (16, 15, 17, 18), (39, 40, 41), (41, 40, 39, 37), (14, 15, 16, 17, 18, 19, 12, 13), (14, 15, 16, 17, 18, 19, 12, 13)]","[(40, 39, 37, 38, 36, 35), (40, 39, 37, 38, 36), (1,), (7, 6, 5), (40,)]","[(16, 15, 17, 18, 19, 12, 13, 14), (3, 4, 5, 6, 8, 20, 21, 22, 23, 24), (40, 39, 37), (16, 15, 14, 13, 12, 19, 17)]","[(40, 39, 37, 38, 36)]",0.686,0.659,0.107,0.589,0.34,0.199,0.406 O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO,640.2,595.4661542905505,1.075124077812191,16,10,265.52,12,331,6,16,0,26,0.46153846153846156,10,1,0.072,4.738,0.483,100.488,1.614,"[(8, 7, 6, 5, 4, 11, 9, 10), (3, 2, 1, 0, 12, 13), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",1,0,1,1,-2.1291237116834,0.34714179813720225,-0.7711822933828154,201.80751087136537,369.90343354911334,6.137797657908798,4.969874107385598,-6.691724637491848,-5.106180144595507,0.9987202882766724,2.741577191045508e-06,0.03549263998866081,0.853749692440033,0.9954590704292059,0.9999617526191287,0.9999777747052576,0.9999322891235352,0.9999873638153076,0.01041359081864357,7.210071635199711e-05,0.0008999767014756799,0.009517543949186802,63.80477611814242,-0.30715046384581923,32.52714134976101,8.29734381113667e-06,2.801924892992247e-06,1.5810029196927644e-07,4.6121976993163116e-07,3.6515641113510355e-05,5.0197693781228736e-05,2.4560790734540205e-07,6.165747663544607e-07,0.033373236656188965,5.45828697795514e-06,0.9999451637268066,6.917884653721724e-20,0.9999922513961792,0.9829778075218201,3.0272925006883016,3.6441621768269084,0.630263793906755,3.301065972872181,4.99652492899727,4.3058477027590785,0.01939363218843937,0.163568377494812,0.860115110874176,0.9843816161155701,0.006262381561100483,0.01985391229391098,0.9999998807907104,0.06776551157236099,5.866695573786274e-07,0.029840895906090736,0.0011829260038211942,0.5176811814308167,0.00035793535062111914,0.9987409710884094,0.1212654560804367,0.30646345019340515,0.7685413956642151,0.018487894907593727,0.9956329464912415,0.6631110906600952,0.06583233922719955,0.039874907582998276,0.7681542038917542,0.025220762938261032,0.6277915835380554,0.7921481132507324,0.024480115622282028,0.820809006690979,0.03955158218741417,0.8944313526153564,0.3927637040615082,0.522558867931366," ","[(14, 15, 16), (7,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(16,), (3, 2, 1, 0, 12), (8, 7, 9, 10, 11, 4, 5, 6), (7,), (8, 7, 9, 10), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]","[(3, 2, 1, 0, 12, 13), (3, 2, 1, 0, 12), (16,), (20, 19, 18), (3,)]","[(8, 7, 9, 10, 11, 4, 5, 6), (16, 15, 14, 27, 29, 41, 42, 13, 12, 1), (3, 2, 1), (8, 7, 6, 5, 4, 11, 9)]","[(3, 2, 1, 0, 12)]",0.728,0.645,0.095,0.631,0.302,0.224,0.38 CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C(O)C1O,786.26,725.8465144919147,1.0832317636055249,20,12,324.44,14,331,6,20,0,32,0.4375,15,1,0.054,5.385,0.571,131.182,1.698,"[(14, 13, 12, 11, 10, 17, 15, 16), (40, 39, 37, 38, 36, 35), (14, 13, 12, 11, 10, 17, 15)]","[(25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 49, 50, 51, 52)]","[(10, 11, 12, 13, 15, 17, 16, 14)]","[(10, 11, 12, 13, 15, 17, 16, 14)]",1,0,1,1,-2.249696965353231,-0.31418957924631075,-1.2039999813400737,229.36503298266035,401.61463693701705,6.5390652457345215,5.019317803374485,-6.5317790389972865,-5.128720770546769,0.9999995231628418,1.0824842411327751e-10,0.9539993405342102,0.999966665476677,0.9999816008676135,0.9999996693155992,0.9999999283809231,9.162688365904614e-05,0.9558707475662231,0.06515675038099289,0.00011924351565539837,3.0350827273650793e-06,0.5632683038711548,49.46689876836931,-0.3879283988785315,38.498518508982166,1.3203990469066524e-17,1.2589940201479521e-10,2.807747195838719e-16,7.637908311153296e-06,3.4171165896879074e-09,1.267989500775002e-05,1.6776213935826984e-13,2.0778028186896336e-09,0.0009749356540851295,1.1169418030476663e-06,3.828394619631581e-05,3.673936390833168e-19,0.997351884841919,0.013598610647022724,1.6392857243749384,3.90493327893578,0.5129555790513696,3.090582670014424,5.163340521376818,4.0940042820693066,0.04698854312300682,0.7732200622558594,0.6466477513313293,0.872831404209137,0.12956836819648743,0.27126002311706543,0.9932125806808472,0.013762343674898148,4.5177897534109945e-10,0.0015094270929694176,0.0004114893963560462,0.36361587047576904,0.03569859638810158,0.9994996786117554,0.0031301500275731087,0.007842721417546272,0.5773778557777405,0.017178086563944817,0.7595590353012085,0.8347886800765991,9.395093911734875e-06,0.000873400887940079,0.000909705413505435,1.1254052623144162e-07,0.013894778676331043,5.855735798832029e-05,1.1159670965099622e-09,0.01580137014389038,1.079220268707104e-07,3.043638753297273e-05,2.9543941764131887e-06,1.6408659575972706e-05," ","[(1, 2, 3), (13,)]","[(37, 38, 39, 40)]",['-'],['-'],"[(3,), (40, 39, 37, 38, 36), (14, 13, 15, 16, 17, 10, 11, 12), (13,), (14, 13, 15, 16), (39, 40, 41), (41, 40, 39, 37), (12, 13, 14, 15, 16, 17, 10, 11), (12, 13, 14, 15, 16, 17, 10, 11)]","[(40, 39, 37, 38, 36, 35), (40, 39, 37, 38, 36), (1,), (26, 25, 24), (40,)]","[(14, 13, 15, 16, 17, 10, 11, 12), (3, 4, 5, 6, 18, 19, 20, 21, 22), (37, 36, 35, 33, 19, 18, 6, 5, 4, 3), (40, 39, 37), (14, 13, 12, 11, 10, 17, 15)]","[(40, 39, 37, 38, 36)]",0.334,0.584,0.134,0.834,0.469,0.497,0.634 CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,828.27,766.5922529433781,1.0804570445628774,21,11,330.51,16,331,6,21,0,33,0.48484848484848486,15,1,0.053,5.463,0.568,133.655,1.701,"[(13, 12, 11, 10, 9, 16, 14, 15), (37, 36, 34, 35, 33, 32), (13, 12, 11, 10, 9, 16, 14)]","[(24, 25, 26, 27, 28, 29, 30, 31, 52, 53, 54, 55, 56, 57)]","[(9, 10, 11, 12, 14, 16, 15, 13)]","[(9, 10, 11, 12, 14, 16, 15, 13)]",1,0,1,1,-2.36274135902152,-0.09761150270147256,-1.0355530337376098,228.57074758845647,410.7261681036538,6.769111108348863,4.746433095197223,-6.479071646857941,-5.237518943747566,0.9998613595962524,2.6236518806399545e-06,0.4005528688430786,0.9842879232019186,0.9990637930459343,0.9999954607746986,0.9999975659045504,0.9999961853027344,0.999988317489624,0.0017830024007707834,3.6027890018885955e-05,5.480413165059872e-06,0.00957291666418314,61.54385761119694,-0.33537059913223066,32.99176886720943,1.6004474190367546e-08,9.461998473625499e-08,1.7142071095932465e-10,3.8544950564656233e-10,4.07294493243171e-07,2.2820809686407983e-09,4.96355401224946e-10,1.9037629250817645e-09,8.906886796467006e-05,9.829520308812789e-09,0.23456688225269318,2.700170422065624e-26,0.9997678399085999,0.12668851017951965,1.654229118981621,4.223858192459899,0.581076228294924,3.3757575125263837,5.044435051705029,4.41659517457545,0.013077626004815102,0.15807168185710907,0.8820120692253113,0.9847581386566162,0.0020369046833366156,0.00592502485960722,0.9999997615814209,0.004711895249783993,4.0994628136559186e-08,0.006668346934020519,9.517528087599203e-05,0.40248188376426697,4.517476918408647e-05,0.9993630051612854,0.05497562885284424,0.256313294172287,0.7826867699623108,0.0297374464571476,0.9951529502868652,0.572373628616333,0.0018049163045361638,0.006340135354548693,0.35539671778678894,0.0008783201919868588,0.28565967082977295,0.22913758456707,0.00018263755191583186,0.4760850965976715,0.00021325485431589186,0.1953304409980774,0.07533462345600128,0.17340746521949768," ","[(5, 6, 7), (12,)]","[(34, 35, 36, 37)]",['-'],['-'],"[(5,), (37, 36, 34, 35, 33), (13, 12, 14, 15, 16, 9, 10, 11), (12,), (13, 12, 14, 15), (36, 37, 38), (38, 37, 36, 34), (11, 12, 13, 14, 15, 16, 9, 10), (11, 12, 13, 14, 15, 16, 9, 10)]","[(37, 36, 34, 35, 33, 32), (37, 36, 34, 35, 33), (5,), (25, 24, 23), (37,)]","[(13, 12, 14, 15, 16, 9, 10, 11), (1, 3, 4, 5, 17, 18, 19, 20, 21), (48, 47, 46, 32, 18, 17, 5, 4, 3, 1), (37, 36, 34), (13, 12, 11, 10, 9, 16, 14)]","[(37, 36, 34, 35, 33)]",0.728,0.662,0.104,0.556,0.309,0.199,0.398 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,770.26,717.0562875404243,1.0741974003771306,19,11,304.21,13,331,6,19,0,32,0.40625,15,1,0.062,5.356,0.571,131.182,1.469,"[(16, 15, 14, 13, 12, 19, 17, 18), (39, 38, 36, 37, 35, 34), (16, 15, 14, 13, 12, 19, 17)]","[(20, 21, 28, 29, 30, 31, 32, 33, 48, 49, 50, 51, 52, 53)]","[(12, 13, 14, 15, 17, 19, 18, 16)]","[(12, 13, 14, 15, 17, 19, 18, 16)]",1,0,1,1,-2.1360804641997664,1.2693532704592796,0.748505404411367,130.45931909566497,276.4444471667291,5.259266158113934,6.124185445716549,-6.590275601822605,-5.154502275895242,0.9999016523361206,9.869576444998529e-08,0.17937791347503662,0.9925105916336179,0.9995750126836356,0.999981943583407,0.9999963078164456,0.9997312426567078,0.9999902248382568,0.02814381569623947,8.463991980534047e-05,6.219213537406176e-05,0.004182382952421904,59.70681136459561,-0.3151029810301802,31.77119421499764,2.255869446798897e-08,2.2152333656322298e-07,5.998121821448876e-08,7.150462999483409e-10,2.0666585953676986e-07,9.69422389585084e-11,4.89327931063599e-07,2.2470541052865833e-11,0.00027296121697872877,4.665659798774868e-05,1.0,5.687659538496378e-33,0.9999988079071045,0.6490181088447571,1.222309668942545,4.857786104145238,0.6556865125534679,3.385617027947649,5.081088259616227,4.469524295988684,0.03351516276597977,0.7028723359107971,0.7441917657852173,0.8235786557197571,0.004355949815362692,0.02031506970524788,0.9999628067016602,0.0035110393073409796,2.248385953862453e-06,0.23789335787296295,0.0007709916098974645,0.2689518928527832,3.22784690069966e-05,0.9972067475318909,0.0162774920463562,0.4067102074623108,0.22090590000152588,0.042821723967790604,0.9353590607643127,0.25699371099472046,0.015458420850336552,0.0018663647351786494,0.16774150729179382,0.0006289572338573635,0.3169849216938019,0.03764449805021286,1.7819289496401325e-05,0.04654208943247795,2.0652551029343158e-05,0.0033919152338057756,0.007904878817498684,0.022966818884015083," ","[(1, 2, 3), (15,)]","[(36, 37, 38, 39)]",['-'],['-'],"[(3,), (39, 38, 36, 37, 35), (16, 15, 17, 18, 19, 12, 13, 14), (15,), (16, 15, 17, 18), (38, 39, 40), (40, 39, 38, 36), (14, 15, 16, 17, 18, 19, 12, 13), (14, 15, 16, 17, 18, 19, 12, 13)]","[(39, 38, 36, 37, 35, 34), (39, 38, 36, 37, 35), (1,), (21, 20, 8), (39,)]","[(16, 15, 17, 18, 19, 12, 13, 14), (24, 23, 22, 20, 8, 7, 6, 5, 4, 3), (39, 38, 36), (16, 15, 14, 13, 12, 19, 17)]","[(39, 38, 36, 37, 35)]",0.694,0.686,0.104,0.584,0.329,0.188,0.44 O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,478.15,456.29556713769585,1.0478953433613112,11,7,186.37,9,331,6,11,0,20,0.45,5,0,0.155,3.899,0.348,69.774,1.516,"[(8, 7, 6, 5, 4, 11, 9, 10), (3, 2, 1, 0, 12, 13), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",1,0,1,0,-2.598453482451916,1.3082437289867768,0.9315280980473335,165.67394971589212,296.52192420902725,6.823246966836992,6.141239814568281,-6.424449288122838,-5.1958055827071306,0.9554916620254517,0.00011882716353284195,0.013984196819365025,0.848277747631073,0.9995327263313811,0.9999014648274169,0.999958262716973,0.9987266659736633,0.9998427629470825,0.0750337764620781,0.023936226963996887,0.003818279365077615,0.021438496187329292,71.44693563611702,-0.23232913209334646,25.250882743133683,0.006698718294501305,1.0826920515683014e-05,0.0002004902489716187,4.645162587912921e-10,0.0006364161963574588,5.616842599920346e-07,7.132998871384189e-05,9.344102727482095e-05,0.01212222594767809,6.51383061267552e-07,0.9999785423278809,1.3447319886040307e-25,0.9999809265136719,0.1713084876537323,5.0526385067214905,2.4541208686048894,0.8493589321444618,3.526207640230291,4.970003430916548,4.583804071343506,0.08509740978479385,0.816469132900238,0.8155190348625183,0.7938907146453857,0.028327176347374916,0.2059721052646637,0.9998785257339478,0.07425737380981445,0.00045622760080732405,0.730024516582489,0.00569035392254591,0.35747435688972473,0.0010715562384575605,0.9555136561393738,0.01605161279439926,0.31145671010017395,0.8046522736549377,0.017451917752623558,0.8918018341064453,0.31136927008628845,0.744117259979248,0.061430592089891434,0.7702636122703552,0.16772180795669556,0.5028145909309387,0.8565321564674377,0.09438599646091461,0.9257106781005859,0.17987026274204254,0.7201175093650818,0.597861111164093,0.8134382367134094," ","[(14, 15, 16), (7,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(16,), (3, 2, 1, 0, 12), (8, 7, 9, 10, 11, 4, 5, 6), (7,), (8, 7, 9, 10), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]","[(3, 2, 1, 0, 12, 13), (3, 2, 1, 0, 12), (14,), (29, 28, 16), (3,)]","[(8, 7, 9, 10, 11, 4, 5, 6), (3, 2, 1), (8, 7, 6, 5, 4, 11, 9)]","[(3, 2, 1, 0, 12)]",0.605,0.705,0.083,0.802,0.162,0.294,0.465 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,624.21,586.67592733906,1.0639775230444182,15,9,245.29,11,331,6,15,0,26,0.4230769230769231,10,1,0.087,4.727,0.483,100.488,1.817,"[(16, 15, 14, 13, 12, 19, 17, 18), (29, 28, 26, 27, 25, 24), (16, 15, 14, 13, 12, 19, 17)]",['-'],"[(12, 13, 14, 15, 17, 19, 18, 16)]","[(12, 13, 14, 15, 17, 19, 18, 16)]",1,0,1,1,-2.3509579969373626,1.267390071769236,0.6614350326263592,148.77676407039246,296.6338158541769,5.986160167001291,5.5951019464823375,-6.593659130369449,-5.193953183103186,0.9982861876487732,1.2051476687702234e-06,0.06386606395244598,0.9370668157935143,0.9991849637590349,0.9999828492182132,0.9999889341779635,0.9997588992118835,0.9999737739562988,0.019650015980005264,7.105001714080572e-05,0.0014332366408780217,0.03776494786143303,65.00736558126924,-0.32822451519420515,30.304628892011998,3.3489250199636444e-06,9.296613256992714e-08,1.2333622407822986e-06,9.117466674979369e-07,7.464109512511641e-05,0.00011919462849618867,1.607188664820569e-06,1.6578530548372328e-08,0.018473852425813675,6.521049363072962e-05,0.9999964237213135,4.8588430853825724e-20,0.9999984502792358,0.9682155847549438,3.176727346688557,4.313347779888021,0.6949346030667836,3.3790284344105284,5.034764559328538,4.437456579455951,0.03636805713176727,0.4292343556880951,0.8836002349853516,0.9517545104026794,0.017659181728959084,0.06297988444566727,0.9999983310699463,0.04867023602128029,7.922701115603559e-06,0.16539324820041656,0.00705088023096323,0.44088900089263916,0.0005921777337789536,0.9956685304641724,0.09978583455085754,0.3161666691303253,0.8223631381988525,0.02627086639404297,0.992928683757782,0.6567861437797546,0.08158207684755325,0.030245648697018623,0.7734358310699463,0.015512507408857346,0.5313594937324524,0.857640266418457,0.06090912967920303,0.8686723113059998,0.07245751470327377,0.8898462057113647,0.37741270661354065,0.689484179019928," ","[(1, 2, 3), (15,)]","[(26, 27, 28, 29)]",['-'],['-'],"[(3,), (29, 28, 26, 27, 25), (16, 15, 17, 18, 19, 12, 13, 14), (15,), (16, 15, 17, 18), (28, 29, 30), (30, 29, 28, 26), (14, 15, 16, 17, 18, 19, 12, 13), (14, 15, 16, 17, 18, 19, 12, 13)]","[(29, 28, 26, 27, 25, 24), (29, 28, 26, 27, 25), (1,), (7, 6, 5), (29,)]","[(16, 15, 17, 18, 19, 12, 13, 14), (3, 4, 5, 6, 8, 20, 21, 24, 25, 26), (29, 28, 26), (16, 15, 14, 13, 12, 19, 17)]","[(29, 28, 26, 27, 25)]",0.715,0.664,0.139,0.6,0.26,0.186,0.414 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,624.21,586.67592733906,1.0639775230444182,15,9,245.29,11,331,6,15,0,26,0.4230769230769231,10,1,0.087,4.741,0.483,100.488,1.826,"[(16, 15, 14, 13, 12, 19, 17, 18), (25, 24, 22, 23, 21, 20), (16, 15, 14, 13, 12, 19, 17)]",['-'],"[(12, 13, 14, 15, 17, 19, 18, 16)]","[(12, 13, 14, 15, 17, 19, 18, 16)]",1,0,1,1,-2.328323904693563,1.4733196826040553,1.0283637288868466,131.25234782068088,273.12950215222327,5.325008660512289,6.408675573700325,-6.493600123926636,-5.234287108202706,0.9960975050926208,5.225411996434559e-07,0.06053939461708069,0.986974349245429,0.9995429013215471,0.9999877106893109,0.9999888766415097,0.9998539686203003,0.9999810457229614,0.1115114688873291,0.00025517106405459344,0.000714935245923698,0.00920782145112753,66.92541537921375,-0.2860435979535313,28.122748001003366,2.5757960209205066e-09,1.3722574294661172e-06,1.6839539540569604e-08,5.421238924441241e-08,9.71605913946405e-07,1.6715225115149224e-07,6.230721965039265e-07,7.992791317690262e-09,0.019155120477080345,4.73480649816338e-05,0.9999984502792358,4.028400257126728e-27,0.9999310970306396,0.2958691120147705,2.8294511354168117,4.015196126811962,0.7478270348742486,3.4023934523517143,5.000455259941807,4.459475928781204,0.05436709523200989,0.7605039477348328,0.7822141051292419,0.771574854850769,0.013294062577188015,0.07204504311084747,0.9999082088470459,0.03039509616792202,0.00016102215158753097,0.7245717644691467,0.004786470904946327,0.39402493834495544,0.00029766259831376374,0.9859219193458557,0.021900078281760216,0.3547646105289459,0.5441868305206299,0.021540261805057526,0.9189474582672119,0.3312574625015259,0.1407085359096527,0.008739140816032887,0.22487983107566833,0.005312270484864712,0.171606183052063,0.283870667219162,0.0003949896199628711,0.5359190702438354,0.0016666266601532698,0.05370141193270683,0.13321296870708466,0.24566411972045898," ","[(1, 2, 3), (15,)]","[(22, 23, 24, 25)]",['-'],['-'],"[(3,), (25, 24, 22, 23, 21), (16, 15, 17, 18, 19, 12, 13, 14), (15,), (16, 15, 17, 18), (24, 25, 26), (26, 25, 24, 22), (14, 15, 16, 17, 18, 19, 12, 13), (14, 15, 16, 17, 18, 19, 12, 13)]","[(25, 24, 22, 23, 21, 20), (25, 24, 22, 23, 21), (1,), (35, 34, 20), (25,)]","[(16, 15, 17, 18, 19, 12, 13, 14), (3, 4, 5, 6, 7, 8, 20, 21, 22), (25, 24, 22), (16, 15, 14, 13, 12, 19, 17)]","[(25, 24, 22, 23, 21)]",0.687,0.664,0.09,0.612,0.244,0.196,0.415 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,462.17,426.38013315632327,1.0839388706475102,12,8,198.76,7,331,6,12,0,18,0.3888888888888889,10,0,0.196,4.382,0.7,78.941,1.802,"[(16, 15, 14, 13, 12, 19, 17, 18), (16, 15, 14, 13, 12, 19, 17)]",['-'],"[(12, 13, 14, 15, 17, 19, 18, 16)]","[(12, 13, 14, 15, 17, 19, 18, 16)]",1,0,1,0,-1.3181537050475887,0.4079864030266851,-0.38067511690799316,136.35186440701978,285.9894689712204,5.312628932184598,5.048888703805099,-6.564015182611679,-5.168578551727489,0.9991320967674255,4.865137270826381e-07,0.6458805799484253,0.9969825798179954,0.983297536149621,0.999461785890162,0.9991401839070022,0.9952054023742676,0.9990781545639038,0.19336442649364471,0.00016505789244547486,0.021858414635062218,0.036204081028699875,50.36898950102868,-0.4560383555940909,47.67647467197627,1.198940502433743e-08,0.00039585604099556804,4.7549438022542745e-06,2.773698270175373e-06,5.9288063312123995e-06,6.290342753345612e-07,1.8813527276506647e-05,5.435641625695098e-08,0.00036157332942821085,9.872550435829908e-06,0.437814861536026,1.2169246791838871e-23,0.9655932784080505,0.08820956200361252,1.3197436615517772,3.5521614711109994,0.3494710777672563,2.71348743609982,4.092225720160807,3.4065275626420997,0.03474840894341469,0.5125194787979126,0.7321348786354065,0.7538415789604187,0.011136229149997234,0.015766948461532593,0.9957900643348694,0.04219110310077667,0.00020011229207739234,0.6689019203186035,0.0036927335895597935,0.40274709463119507,0.0008653239929117262,0.972187340259552,0.0668170228600502,0.7242012023925781,0.2247423529624939,0.06659829616546631,0.4503546357154846,0.1501770168542862,0.45887091755867004,0.030899150297045708,0.08533333241939545,0.027109134942293167,0.18664392828941345,0.23724935948848724,0.00018799556710291654,0.06514029204845428,0.00015973988047335297,0.002925408771261573,0.013341683894395828,0.01771249622106552," ","[(1, 2, 3), (15,)]",['-'],['-'],['-'],"[(3,), (16, 15, 17, 18, 19, 12, 13, 14), (15,), (16, 15, 17, 18), (14, 15, 16, 17, 18, 19, 12, 13), (14, 15, 16, 17, 18, 19, 12, 13)]","[(1,), (21, 20, 8)]","[(16, 15, 17, 18, 19, 12, 13, 14), (16, 15, 14, 13, 12, 19, 17)]",['-'],0.418,0.209,0.086,0.105,0.188,0.176,0.218 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,624.21,586.67592733906,1.0639775230444182,15,9,245.29,11,331,6,15,0,26,0.4230769230769231,10,1,0.087,4.754,0.483,100.488,1.742,"[(16, 15, 14, 13, 12, 19, 17, 18), (27, 26, 24, 25, 23, 22), (16, 15, 14, 13, 12, 19, 17)]",['-'],"[(12, 13, 14, 15, 17, 19, 18, 16)]","[(12, 13, 14, 15, 17, 19, 18, 16)]",1,0,1,1,-2.340040703895192,1.31247908903091,0.7666768006340161,137.95820473263626,287.9650819838136,5.764489570291579,6.38817113999241,-6.633458591311259,-5.2283946574282885,0.996029257774353,7.978201210789848e-07,0.037665121257305145,0.9811875522136688,0.9998121948738117,0.9999886747445998,0.9999935883770377,0.9997124075889587,0.9999798536300659,0.07751934975385666,0.0011984440498054028,0.00196645176038146,0.008342359215021133,68.91006789445655,-0.2304252367257855,28.149188781305114,1.035145302807905e-08,1.2042836488035391e-06,1.4524816016603381e-08,1.0117376803009392e-07,8.59374904393917e-06,3.052620156651642e-09,7.162171641539317e-06,1.1747683004159626e-07,0.003722870722413063,0.00010891788406297565,0.9999926090240479,2.9276197825656424e-27,0.9999862909317017,0.5384812355041504,1.9956893604724897,3.997757040650131,0.6804873778549139,3.364112551831915,5.0101915481032195,4.4323684128670715,0.06276770681142807,0.7493016719818115,0.796618640422821,0.8532460331916809,0.01831084117293358,0.08147267997264862,0.9999521970748901,0.04029069468379021,3.8879166822880507e-05,0.5203670263290405,0.004144509322941303,0.4087258577346802,0.0005847117863595486,0.9842796325683594,0.02055833674967289,0.428447425365448,0.7455652356147766,0.032090380787849426,0.9632912278175354,0.4225899875164032,0.2795634865760803,0.01319737359881401,0.4055991470813751,0.018459377810359,0.30004265904426575,0.26411470770835876,0.0018687947886064649,0.6460080742835999,0.0032996986992657185,0.03732828423380852,0.12735065817832947,0.25395485758781433," ","[(1, 2, 3), (15,)]","[(24, 25, 26, 27)]",['-'],['-'],"[(3,), (27, 26, 24, 25, 23), (16, 15, 17, 18, 19, 12, 13, 14), (15,), (16, 15, 17, 18), (26, 27, 28), (28, 27, 26, 24), (14, 15, 16, 17, 18, 19, 12, 13), (14, 15, 16, 17, 18, 19, 12, 13)]","[(27, 26, 24, 25, 23, 22), (27, 26, 24, 25, 23), (1,), (21, 20, 8), (27,)]","[(16, 15, 17, 18, 19, 12, 13, 14), (24, 23, 22, 20, 8, 7, 6, 5, 4, 3), (27, 26, 24), (16, 15, 14, 13, 12, 19, 17)]","[(27, 26, 24, 25, 23)]",0.688,0.661,0.1,0.599,0.211,0.174,0.405 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,624.21,586.67592733906,1.0639775230444182,15,9,245.29,11,331,6,15,0,26,0.4230769230769231,10,1,0.087,4.74,0.483,100.488,1.695,"[(16, 15, 14, 13, 12, 19, 17, 18), (29, 28, 26, 27, 25, 24), (16, 15, 14, 13, 12, 19, 17)]",['-'],"[(12, 13, 14, 15, 17, 19, 18, 16)]","[(12, 13, 14, 15, 17, 19, 18, 16)]",1,0,1,1,-2.252159824683692,1.5708708920332133,1.1070978106072478,124.2442678413139,262.53684100172035,5.147844673763924,6.502070291041245,-6.513301828742818,-5.237077848897583,0.9985364675521851,4.366803523225826e-07,0.03800077363848686,0.9902024678885937,0.9997784051520284,0.9999893588701525,0.9999930485446384,0.9996994733810425,0.999988317489624,0.09727448225021362,0.0005085289012640715,0.0002852461184374988,0.006196204107254744,66.95216890657163,-0.25505065233086754,27.680885903870333,6.116304795966698e-09,9.700045666249935e-06,1.340137743000014e-07,2.180810643181985e-09,1.3292954292865033e-07,2.6495319827013475e-10,1.5739202297027077e-07,1.690501211237816e-10,0.003854569047689438,0.00017700773605611175,1.0,9.804894770745468e-32,0.9979642629623413,0.1878756582736969,2.6015089467645,4.17359933868938,0.7940179426923624,3.4647224617948544,5.074554692886378,4.518357898644895,0.057008638978004456,0.738040566444397,0.8339478373527527,0.7408232688903809,0.009662899188697338,0.08222813904285431,0.9999169111251831,0.029189491644501686,8.945163426687941e-05,0.7312455773353577,0.003708935109898448,0.3878779709339142,0.0004041864594910294,0.9836826920509338,0.01571010798215866,0.4254004657268524,0.5514071583747864,0.026208844035863876,0.9129160046577454,0.33141350746154785,0.0782775804400444,0.017031453549861908,0.2744063138961792,0.006884286180138588,0.1668371558189392,0.3176520764827728,0.0005345679819583893,0.35294562578201294,0.001610581181012094,0.01443722378462553,0.12188418954610825,0.11249108612537384," ","[(1, 2, 3), (15,)]","[(26, 27, 28, 29)]",['-'],['-'],"[(3,), (29, 28, 26, 27, 25), (16, 15, 17, 18, 19, 12, 13, 14), (15,), (16, 15, 17, 18), (28, 29, 30), (30, 29, 28, 26), (14, 15, 16, 17, 18, 19, 12, 13), (14, 15, 16, 17, 18, 19, 12, 13)]","[(29, 28, 26, 27, 25, 24), (29, 28, 26, 27, 25), (1,), (21, 20, 8), (29,)]","[(16, 15, 17, 18, 19, 12, 13, 14), (29, 28, 26), (16, 15, 14, 13, 12, 19, 17)]","[(29, 28, 26, 27, 25)]",0.693,0.662,0.103,0.598,0.239,0.179,0.39 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,756.25,699.7603023165669,1.0807272111556243,19,11,304.21,14,331,6,19,0,31,0.45161290322580644,13,1,0.057,5.375,0.559,130.547,1.994,"[(16, 15, 14, 13, 12, 19, 17, 18), (38, 37, 35, 36, 34, 33), (16, 15, 14, 13, 12, 19, 17)]","[(6, 7, 27, 28, 29, 30, 31, 32, 47, 48, 49, 50, 51, 52)]","[(12, 13, 14, 15, 17, 19, 18, 16)]","[(12, 13, 14, 15, 17, 19, 18, 16)]",1,0,1,1,-2.3939841200312912,1.2652063686052675,0.6932462892792444,153.9396954724345,304.5981778532942,6.132701930357941,5.759088739614013,-6.716632292024122,-5.233121610717756,0.9997795224189758,4.111875284706912e-08,0.1274707168340683,0.950046930462122,0.9992244057939388,0.9999933311437417,0.9999949263515191,0.999941349029541,0.9999904632568359,0.013966843485832214,9.246121408068575e-06,0.0007909490959718823,0.07060373574495316,65.94704259858264,-0.33781068265727265,29.62844180519722,6.480560532651225e-11,4.442381462688161e-10,6.822746256851531e-10,4.363970074194867e-09,1.233801071975904e-06,3.721308701187809e-07,6.041770417297698e-10,3.804895634673677e-11,0.0021165329962968826,1.937655497386004e-06,0.9999934434890747,1.4472942908970223e-26,0.9999223947525024,0.9343592524528503,1.7664877149847635,4.232981507105752,0.6890274809736858,3.368005649270021,5.065268468596532,4.431205259495443,0.02238490618765354,0.27155616879463196,0.8886266350746155,0.9852215647697449,0.01048820000141859,0.1175195574760437,0.9999996423721313,0.03764565661549568,1.0291723810951225e-06,0.14110614359378815,0.0030988880898803473,0.5651007294654846,0.0007543873507529497,0.9960523843765259,0.04783450439572334,0.36057475209236145,0.9682461619377136,0.038868848234415054,0.9982068538665771,0.8449611067771912,0.05167943239212036,0.03761691972613335,0.7438589334487915,0.007574592251330614,0.42235231399536133,0.6443295478820801,0.0028444889467209578,0.6174599528312683,0.020270854234695435,0.4754847288131714,0.26796507835388184,0.22358088195323944," ","[(1, 2, 3), (15,)]","[(35, 36, 37, 38)]",['-'],['-'],"[(3,), (38, 37, 35, 36, 34), (16, 15, 17, 18, 19, 12, 13, 14), (15,), (16, 15, 17, 18), (37, 38, 39), (39, 38, 37, 35), (14, 15, 16, 17, 18, 19, 12, 13), (14, 15, 16, 17, 18, 19, 12, 13)]","[(38, 37, 35, 36, 34, 33), (38, 37, 35, 36, 34), (1,), (7, 6, 5), (38,)]","[(16, 15, 17, 18, 19, 12, 13, 14), (3, 4, 5, 6, 8, 20, 21, 22, 23, 24), (38, 37, 35), (16, 15, 14, 13, 12, 19, 17)]","[(38, 37, 35, 36, 34)]",0.674,0.64,0.094,0.571,0.263,0.28,0.543 COc1cc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)ccc1O,800.27,743.1424997157718,1.076872874726015,20,11,313.44,15,331,6,20,0,32,0.46875,15,1,0.052,5.354,0.583,130.474,1.618,"[(34, 33, 32, 31, 30, 37, 35, 36), (29, 28, 26, 27, 25, 24), (1, 2, 3, 4, 52, 53, 54)]","[(16, 17, 18, 19, 20, 21, 22, 23, 44, 45, 46, 47, 48, 49)]","[(30, 31, 32, 33, 35, 37, 36, 34), (52, 4, 3, 2, 54, 53, 55, 1, 0)]","[(30, 31, 32, 33, 35, 37, 36, 34)]",1,0,1,1,-1.7828990185511977,-0.033097956749953195,-1.3581255400450774,209.7911302222946,391.7702291067726,5.47135828624557,4.7464525287935055,-6.54991624874971,-5.2532365628345845,0.9991982579231262,2.748335464275442e-05,0.7781845331192017,0.9320059642195702,0.934408463537693,0.999699534062529,0.9999096961983014,0.9999980926513672,0.9999974966049194,0.001619447604753077,0.0004936009645462036,1.2096916179871187e-05,0.00937853567302227,66.25277942824177,-0.31757345804877957,29.92366308707939,1.0551853613094409e-08,3.115761444405507e-07,2.6864737989740206e-08,5.627839527733158e-07,2.539273009460885e-05,7.142234608181752e-06,2.4856567915065853e-09,1.9608679124871742e-08,0.0001850024564191699,3.133131758659147e-05,0.35309940576553345,2.1644347421174355e-23,0.9999986886978149,0.04659929871559143,1.213136947467424,4.100144595081176,0.4926887177392476,3.1915164879853606,4.915343281757024,4.013163288764756,0.01750507950782776,0.12445581704378128,0.7293967604637146,0.980606734752655,0.0014787580585107207,0.005402268376201391,0.9999946355819702,0.00596970971673727,1.2883181632616925e-08,0.0030155458953231573,0.0002949869376607239,0.3527739644050598,0.0002199139416916296,0.9988345503807068,0.1146736890077591,0.6169739961624146,0.15989087522029877,0.10538303852081299,0.9766563773155212,0.6707020401954651,0.0029477751813828945,0.012631132267415524,0.36203375458717346,0.0035635042004287243,0.26709750294685364,0.006409728433936834,0.00043469658703543246,0.14627456665039062,0.0006595441955141723,0.12057230621576309,0.07764504104852676,0.08553341031074524," ","[(6, 7, 8), (33,)]","[(26, 27, 28, 29)]",['-'],['-'],"[(8,), (29, 28, 26, 27, 25), (34, 33, 35, 36, 37, 30, 31, 32), (55, 54, 2, 1, 0, 3, 4, 52, 53), (33,), (34, 33, 35, 36), (3,), (28, 29, 30), (30, 29, 28, 26), (3, 2, 1, 54, 55, 53, 52, 4), (32, 33, 34, 35, 36, 37, 30, 31), (54, 55, 2, 1, 0, 3, 4, 52, 53)]","[(29, 28, 26, 27, 25, 24), (29, 28, 26, 27, 25), (8,), (17, 16, 15), (29,)]","[(34, 33, 35, 36, 37, 30, 31, 32), (40, 39, 38, 50, 8, 9, 10, 11, 12, 13), (29, 28, 26), (34, 33, 32, 31, 30, 37, 35)]","[(29, 28, 26, 27, 25)]",0.69,0.662,0.103,0.475,0.215,0.134,0.315 OCCc1ccc(O)cc1,138.07,148.03895885061408,0.9326598962326279,2,2,40.46,2,331,6,2,0,6,0.3333333333333333,0,0,0.638,1.607,0.25,5.0,0.811,"[(7, 6, 5, 4, 3, 9, 8)]",['-'],['-'],['-'],0,0,0,1,-0.7611034823978489,0.5886067154648424,0.5815630661675779,80.3108781397894,272.3525020463181,9.919444618076495,5.700939717900006,-4.855844229619387,-4.689429440298815,0.7732084393501282,0.01800999604165554,0.7751826643943787,0.09296578168869019,0.2259160280227661,0.182855486869812,0.975011520087719,0.921773374080658,0.8821154236793518,0.4934006929397583,0.652164101600647,0.18894480168819427,0.40413880348205566,34.599519824133225,0.453792848131812,59.52641276974558,0.02310938946902752,0.1474856436252594,0.012517017312347889,0.5865346789360046,0.016028575599193573,0.8762040138244629,0.02020883373916149,0.9975709319114685,0.03569643571972847,0.28562676906585693,0.0005955847445875406,2.2392439014140564e-09,0.5528008341789246,0.980080246925354,12.2544807967874,1.4830641837378347,0.6696759509495895,2.2029886206889397,3.2424273402282684,2.8805205769056883,0.15169061720371246,0.5513898730278015,0.03942440450191498,0.3170199394226074,0.08572150021791458,0.062205635011196136,0.9074927568435669,0.45567160844802856,0.9702976942062378,0.9980180263519287,0.2039271891117096,0.3422527611255646,0.2119688242673874,0.29483655095100403,0.11617105454206467,0.11549285054206848,0.018691517412662506,0.04185304045677185,0.09628362953662872,0.24178679287433624,0.0003251691232435405,9.12080577109009e-06,2.0870463686151197e-06,4.463161531020887e-06,0.008020988665521145,0.00015075302508194,5.385254098655423e-06,0.01414264366030693,1.0169007964577759e-06,0.000607013120315969,0.007130986545234919,5.786453129985603e-07," ",['-'],['-'],['-'],['-'],['-'],"[(0, 1, 2), (3, 2)]","[(7, 6, 5, 4, 3, 9, 8)]",['-'],0.039,0.0,0.007,0.0,0.997,0.76,0.649 CCOC(=O)C=Cc1ccc(O)c(O)c1,208.07,212.23445052968347,0.9803780652985882,4,2,66.76,4,331,6,4,0,8,0.5,0,0,0.45,2.021,0.182,7.0,0.809,"[(11, 10, 9, 8, 7, 14, 12, 13), (6, 5, 3, 4, 2, 1), (11, 10, 9, 8, 7, 14, 12)]",['-'],"[(7, 8, 9, 10, 12, 14, 13, 11)]","[(7, 8, 9, 10, 12, 14, 13, 11)]",0,0,0,0,-2.6982711908942565,2.472515910564074,2.654258975726722,110.16774959170068,306.89154821519304,9.085572773366156,3.5017921340932765,-5.4387845220015265,-4.762941176687287,0.3198593258857727,0.05824652686715126,0.004358000122010708,0.03858363628387451,0.8926229178905487,0.901743970811367,0.8894355818629265,0.9096105098724365,0.9940811991691589,0.08470454812049866,0.6165582537651062,0.050154950469732285,0.8224724531173706,79.24114223961148,-0.10318070631444184,22.212014650142358,0.8964301943778992,1.31437309391913e-05,0.6751922965049744,0.0015934190014377236,0.33818984031677246,0.0008802153170108795,0.0381268635392189,0.00021947153436485678,0.973328709602356,3.794080839725211e-05,0.9999659061431885,3.3624962725298246e-07,0.9998847246170044,0.837895393371582,14.66460151525187,1.6054618638044742,1.1120043229647094,3.765310840726313,4.873266476184963,4.533550862482422,0.18828362226486206,0.7097716331481934,0.1567639708518982,0.5939132571220398,0.10715870559215546,0.2825043797492981,0.9993011951446533,0.23054108023643494,0.5635574460029602,0.9925358295440674,0.1571074277162552,0.3030793368816376,0.13419055938720703,0.4516404867172241,0.011296379379928112,0.0838199108839035,0.016059016808867455,0.028261126950383186,0.4451412558555603,0.23520560562610626,0.8393659591674805,0.31625601649284363,0.4746721684932709,0.10703542828559875,0.15437427163124084,0.04405200481414795,0.14544042944908142,0.777481734752655,0.021687855944037437,0.14562441408634186,0.2702707052230835,0.15397293865680695," ","[(10,)]","[(3, 4, 5, 6)]",['-'],['-'],"[(6, 5, 3, 4, 2), (11, 10, 12, 13, 14, 7, 8, 9), (10,), (11, 10, 12, 13), (5, 6, 7), (7, 6, 5, 3), (9, 10, 11, 12, 13, 14, 7, 8), (9, 10, 11, 12, 13, 14, 7, 8)]","[(6, 5, 3, 4, 2, 1), (6, 5, 3, 4, 2), (6,)]","[(11, 10, 12, 13, 14, 7, 8, 9), (6, 5, 3), (11, 10, 9, 8, 7, 14, 12)]","[(6, 5, 3, 4, 2)]",0.699,0.987,0.125,0.475,0.986,0.802,0.965 OCCc1ccc(O)c(O)c1,154.06,156.82918580210458,0.9823426628918492,3,3,60.69,2,331,6,3,0,6,0.3333333333333333,0,0,0.547,1.936,0.25,6.0,1.193,"[(7, 6, 5, 4, 3, 10, 8, 9), (7, 6, 5, 4, 3, 10, 8)]",['-'],"[(3, 4, 5, 6, 8, 10, 9, 7)]","[(3, 4, 5, 6, 8, 10, 9, 7)]",0,0,0,1,-0.5658045213068195,0.5119803550089559,0.45329164784677767,95.34426482786658,280.0912053071774,9.037828337151756,5.797687517197566,-4.996665685291901,-4.697545742894912,0.5721182823181152,0.006314663682132959,0.2793135941028595,0.31788110733032227,0.8760285004973412,0.873720720410347,0.9922869205474854,0.8609521389007568,0.8854742646217346,0.7248233556747437,0.08931566029787064,0.22331947088241577,0.50784832239151,26.577999036238587,-0.09043890458524172,73.17951953624532,0.021902943029999733,0.9614529609680176,0.00029293488478288054,0.00281544285826385,0.0005164324538782239,0.8456999659538269,1.687341750766791e-06,0.848689615726471,0.10579366236925125,0.003513268893584609,0.0370347686111927,7.043237815196335e-08,0.1489635407924652,0.6044530272483826,16.673739495225743,2.123170860048588,0.7887572314162079,2.7363998024585725,3.7696765899745897,3.4957635989114473,0.09977039694786072,0.6037023067474365,0.12012891471385956,0.4830477833747864,0.11194029450416565,0.09581426531076431,0.9922364354133606,0.444438099861145,0.9578457474708557,0.9977593421936035,0.21623577177524567,0.3765530586242676,0.04116223379969597,0.5531646013259888,0.09728477895259857,0.05691852048039436,0.07626067847013474,0.020528556779026985,0.3580019772052765,0.15012766420841217,0.2153611034154892,0.03652511537075043,0.031252775341272354,0.07417701184749603,0.06022549048066139,0.4920564591884613,0.011251178570091724,0.6646266579627991,0.0038675167597830296,0.25139403343200684,0.19059766829013824,0.02388240210711956," ","[(6,)]",['-'],['-'],['-'],"[(7, 6, 8, 9, 10, 3, 4, 5), (6,), (7, 6, 8, 9), (5, 6, 7, 8, 9, 10, 3, 4), (5, 6, 7, 8, 9, 10, 3, 4)]","[(0, 1, 2), (3, 2)]","[(7, 6, 8, 9, 10, 3, 4, 5), (7, 6, 5, 4, 3, 10, 8)]",['-'],0.204,0.004,0.008,0.0,0.99,0.808,0.637 CC(=O)CCc1ccc(O)cc1,164.08,179.99447035058694,0.9115835596527534,2,1,37.3,3,331,6,2,0,7,0.42857142857142855,0,0,0.741,1.649,0.3,6.0,0.595,"[(9, 8, 7, 6, 5, 11, 10)]",['-'],['-'],['-'],0,0,0,1,-0.9682995866024724,1.3352921772389985,1.6143689038080156,70.97919481086471,291.2804404035146,9.85543266408872,5.696945882511658,-4.401500965891777,-4.6894894013711745,0.3669390380382538,0.5704476833343506,0.34245339035987854,0.0027779340744018555,0.13888216018676758,0.13843894004821777,0.9605359099805355,0.7467376589775085,0.8572594523429871,0.09269973635673523,0.9842713475227356,0.057309944182634354,0.3561719059944153,95.9549387108058,-0.2117244292894654,4.386142197014184,0.12152126431465149,0.3674684464931488,0.038696594536304474,0.8122836351394653,0.0355832576751709,0.7882966995239258,0.0075370087288320065,0.9616735577583313,0.17612148821353912,0.002236904576420784,0.011619464494287968,0.005363156087696552,0.7453235983848572,0.28501245379447937,10.596514239948526,1.0549240598821394,0.6827536932097427,2.4938314435264637,3.4208326951470154,2.891173179630898,0.11748290061950684,0.5457693934440613,0.044419486075639725,0.22417406737804413,0.1038285568356514,0.2823154628276825,0.9405484795570374,0.4759206175804138,0.9413959383964539,0.9951829314231873,0.4192024767398834,0.5163034200668335,0.6618087291717529,0.37554484605789185,0.28925368189811707,0.4677544832229614,0.030005618929862976,0.025995269417762756,0.015941256657242775,0.14215658605098724,0.0028557272162288427,0.0004047879483550787,0.0002096534735755995,0.0009922112803906202,0.6993098258972168,0.20676448941230774,0.00031937772291712463,0.4050821363925934,0.0002760273346211761,0.002619476756080985,0.06440657377243042,0.00038701322046108544," ","[(0, 1, 2, 3)]",['-'],['-'],['-'],"[(0, 1, 2, 3)]","[(0, 1, 2, 3)]","[(0, 1, 2, 3), (9, 8, 7, 6, 5, 11, 10)]",['-'],0.076,0.004,0.02,0.001,0.997,0.467,0.083 O=C(CCc1ccccc1)C[C@@H]1C[C@@H](c2ccccc2)c2c(cc(/C=C/c3ccccc3)oc2=O)O1,476.2,517.496173910044,0.9202000401316541,4,0,56.51,8,331,10,4,0,32,0.25,2,0,0.284,3.424,0.188,78.947,0.972,"[(32, 33, 34)]",['-'],['-'],['-'],0,1,1,0,-5.487216756523239,4.191356316179072,5.243877121146628,124.64524807726775,380.97246856418275,7.766895388273265,3.4468194874211426,-4.839625605127483,-4.6586193708413735,0.003622532356530428,0.9999958276748657,0.00012685249384958297,3.933906555175781e-06,0.035266220569610596,0.9637849293649197,0.7838775664567947,0.47976282238960266,0.9563713073730469,0.010720294900238514,0.9999998807907104,0.019416922703385353,0.1438303142786026,98.51603670361072,0.2883009275333922,0.7849029922896837,0.9619142413139343,0.0014358725165948272,0.9999125003814697,0.0036084346938878298,0.9902849793434143,0.24676957726478577,0.0009559313766658306,0.01707710325717926,0.4002787470817566,1.8350712025494431e-06,0.9999148845672607,6.148090051283361e-06,1.0,0.16750772297382355,3.105576959827505,1.0033604045345854,1.8717999452454617,4.791022419459154,6.76174872085796,6.589072497010626,0.692326545715332,0.7532507181167603,0.6797584295272827,0.6195650696754456,0.8975952863693237,0.9981504082679749,0.9988849759101868,0.24284231662750244,0.00018901252769865096,0.23666980862617493,0.8447444438934326,0.9530196785926819,0.978023111820221,0.4944170415401459,0.030708912760019302,0.9641451835632324,0.9499914646148682,0.06329404562711716,0.9787505865097046,0.9236007928848267,0.5753117799758911,0.017248449847102165,0.051986757665872574,0.3816761374473572,0.9609382152557373,0.04412134364247322,0.029632460325956345,0.8219558000564575,0.1789238452911377,0.2541132867336273,0.996215283870697,0.17461374402046204," ","[(2, 1, 0, 10)]",['-'],['-'],['-'],"[(2, 1, 0, 10), (24, 25, 26), (23, 24, 25, 26)]","[(2, 1, 0, 10)]","[(2, 1, 0, 10)]",['-'],1.0,0.988,0.282,0.99,0.232,0.352,0.012 O=C(/C=C/c1ccc(O)c(O)c1)OC1CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)CC(O)C1O,516.13,491.7683876936757,1.0495387928869866,12,7,211.28,9,331,6,12,0,23,0.391304347826087,4,0,0.156,4.164,0.24,81.29,1.67,"[(8, 7, 6, 5, 4, 11, 9, 10), (3, 2, 1, 0, 12, 13), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",1,0,1,1,-3.6027762619416164,1.52003541053845,1.5289184601519983,238.6101955188388,327.7095045434693,6.03721210076741,3.5868333663427205,-6.632724233342848,-5.055439627547484,0.9996145963668823,4.3402565097494517e-07,0.0004675142699852586,0.5265448689460754,0.999942744798318,0.9999760487553431,0.9999864884375711,0.9979071617126465,0.9999797344207764,0.00030764099210500717,0.011256299912929535,1.3731287253904156e-05,0.05943574011325836,70.79181833666033,0.08960128911289766,22.08133236828832,2.942818655427004e-09,4.977183942767027e-11,3.6894987065494433e-11,2.2159371559915542e-11,1.3038120583175328e-09,0.00010167365689994767,2.129175058485089e-09,1.1420136836193251e-08,1.0966103580756226e-08,2.509292218455528e-10,0.013527083210647106,4.013601100476723e-18,0.9999922513961792,5.338645132724196e-05,5.936965066285766,2.4905745802980146,0.6108530512947032,3.3492625797775353,4.880313127114885,4.45731860830738,0.059743352234363556,0.40218764543533325,0.7847387790679932,0.45347052812576294,0.09711989015340805,0.8410598635673523,0.9981352090835571,0.06529174000024796,1.0753274182206951e-05,0.22773881256580353,0.028969312086701393,0.41768065094947815,0.021348698064684868,0.9636512398719788,0.005073678679764271,0.13053454458713531,0.8512465953826904,0.008118970319628716,0.6196520328521729,0.3197239935398102,0.0020016180351376534,0.06616669148206711,0.8431118726730347,0.0028051866684108973,0.3699283003807068,0.011550498194992542,0.32040780782699585,0.6617186069488525,0.21272487938404083,0.11719054728746414,0.009748336859047413,0.7064448595046997," ","[(7,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(3, 2, 1, 0, 12), (8, 7, 9, 10, 11, 4, 5, 6), (7,), (8, 7, 9, 10), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]","[(3, 2, 1, 0, 12, 13), (3, 2, 1, 0, 12), (34, 33, 32), (3,)]","[(8, 7, 9, 10, 11, 4, 5, 6), (3, 2, 1), (8, 7, 6, 5, 4, 11, 9)]","[(3, 2, 1, 0, 12)]",0.808,0.956,0.279,0.785,0.454,0.62,0.332 OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,300.12,287.20954600346863,1.044951340149312,7,5,119.61,5,331,6,7,0,12,0.4166666666666667,5,0,0.461,3.4,0.571,44.909,1.913,"[(12, 11, 10, 9, 8, 14, 13)]",['-'],['-'],['-'],0,0,0,0,-1.3582336445128362,-0.0707042255761956,-0.5735650529280432,166.4014672191297,307.7298936188445,8.202304935062154,5.177578348550181,-6.497539694961199,-5.102571018082081,0.9821321964263916,0.0004042800865136087,0.718974769115448,0.9257737770676613,0.5115527808666229,0.9332599863409996,0.99022217374295,0.9876223206520081,0.9907554984092712,0.3631940484046936,0.0615936815738678,0.21582312881946564,0.02837875671684742,61.480260768454585,-0.3104531489851924,37.74579273367813,0.00019995702314190567,0.00028176099294796586,0.00010358420695411041,4.84071861137636e-05,0.011289712972939014,0.00038695638068020344,0.0029757171869277954,0.1105417013168335,0.010103598237037659,0.015117012895643711,0.5342365503311157,5.276836368035831e-14,0.5780087113380432,0.09668654948472977,3.280876042597518,2.1045873174705534,0.3262156367771001,2.1812625819076263,3.750632171473407,3.0654708181703842,0.04640386998653412,0.42192548513412476,0.3445625305175781,0.6536309123039246,0.022502318024635315,0.012425797991454601,0.9650461673736572,0.11170893162488937,0.002146455692127347,0.7896044850349426,0.008727772161364555,0.4802524447441101,0.01921328902244568,0.8358725309371948,0.11035247147083282,0.7850087881088257,0.08439334481954575,0.07599027454853058,0.10074348002672195,0.23314343392848969,0.0073353610932827,0.0015031412476673722,0.0020464365370571613,0.004037611652165651,0.07132960110902786,0.011128129437565804,0.00011202142923139036,0.18753887712955475,6.402201688615605e-05,0.0006982270278967917,0.007489639334380627,0.025784382596611977," ","[(2, 3, 4)]",['-'],['-'],['-'],"[(4,)]","[(2,), (0, 1, 2)]","[(12, 11, 10, 9, 8, 14, 13)]",['-'],0.397,0.035,0.246,0.023,0.233,0.203,0.291 COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1,298.12,316.8405113057174,0.9409150325235585,4,2,66.76,4,331,6,4,0,14,0.2857142857142857,0,0,0.668,2.335,0.167,14.0,1.092,"[(15, 14, 12, 13, 11), (6, 5, 3, 2, 11, 12, 13), (1, 2, 3, 5, 7, 9, 11)]",['-'],['-'],['-'],0,1,0,0,-4.281991104181228,3.212773372816804,3.298821874492066,165.79894719408986,321.3868854880802,8.611390418403165,4.71019147403131,-4.959170235904368,-4.7826180951573605,0.12808215618133545,0.9949459433555603,0.0007399028399959207,0.003215193748474121,0.4446626901626587,0.6563482582569122,0.6326034665107727,0.9924100637435913,0.9960993528366089,0.05459543690085411,0.9991480112075806,0.06751519441604614,0.1343783736228943,98.41207905034837,-0.05308623217649158,1.3268292609453665,0.9989843964576721,0.14576828479766846,0.998350977897644,0.003978849854320288,0.9978615641593933,0.9987955093383789,0.2963668704032898,0.9643126726150513,0.7806945443153381,0.00019237656670156866,0.9999878406524658,2.300252788245416e-08,1.0,0.2875347137451172,7.378254951139128,0.620019724480982,1.3839565916443473,4.282029555913575,5.498020453423906,5.043369111193325,0.13060297071933746,0.5357621312141418,0.35093334317207336,0.359073281288147,0.1903003752231598,0.4265884757041931,0.9260886311531067,0.21190910041332245,0.20881308615207672,0.9937716126441956,0.8423407673835754,0.6374154686927795,0.5228467583656311,0.20509421825408936,0.19311125576496124,0.18339312076568604,0.20727446675300598,0.0805288776755333,0.2777380049228668,0.4593309760093689,0.6164901256561279,0.00025036477018147707,0.410655677318573,0.22963309288024902,0.9903961420059204,0.20412153005599976,0.7429525852203369,0.9981070756912231,0.7163488268852234,0.9985795021057129,0.9998832941055298,0.9997128844261169," ","[(5,)]","[(12, 13, 14, 15)]","[(1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11)]",['-'],"[(6, 5, 7, 9, 10, 11, 2, 3), (6, 5, 3, 2, 1, 0, 11, 9, 7), (5,), (14, 15, 16), (16, 15, 14, 12), (3, 5, 6, 7, 9, 10, 11, 2)]","[(15, 14, 12, 13, 11), (15,)]","[(15, 14, 12), (6, 5, 3, 2, 11, 9, 7)]","[(15, 14, 12, 13, 11)]",0.964,1.0,0.661,0.919,0.595,0.677,0.111 COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1,270.09,282.2485408580029,0.9569225732007599,4,2,66.76,4,331,6,4,0,14,0.2857142857142857,0,0,0.662,2.096,0.062,12.0,0.926,"[(13, 12, 10, 11, 9), (5, 4, 3, 2, 9, 10, 11), (1, 2, 3, 4, 6, 7, 9)]",['-'],['-'],['-'],0,0,0,0,-3.662621881087479,2.872870100153285,2.719619413950636,167.63104167980373,324.4937162774902,8.589372877470042,5.308734579368159,-4.913749179252289,-4.819848520248228,0.032388072460889816,0.7462916970252991,0.004402455408126116,0.0005260109901428223,0.10785800218582153,0.5434147417545319,0.841363787651062,0.9906694889068604,0.9995148181915283,0.5269333124160767,0.9637035727500916,0.05102735012769699,0.05964136868715286,98.36835000191219,-0.05455761621171465,1.2336059318684371,0.9999104738235474,0.0016965613467618823,0.9999358654022217,7.209435807453701e-06,0.9996024966239929,0.9999713897705078,0.9997573494911194,0.9998127818107605,0.9376226663589478,9.682015189582671e-10,0.9999936819076538,8.511032156821585e-11,1.0,0.056791193783283234,8.683277965930252,0.7245434118381661,1.499127377480624,4.250901911289263,5.475595800733377,4.998707338072885,0.22197644412517548,0.5241594910621643,0.4397578537464142,0.37705621123313904,0.14139403402805328,0.6373071074485779,0.8086028099060059,0.1876167356967926,0.12337500602006912,0.9942197799682617,0.655240535736084,0.6093029379844666,0.5903056859970093,0.13358508050441742,0.11601027101278305,0.25435203313827515,0.5230113863945007,0.06896147131919861,0.20063678920269012,0.6106524467468262,0.8495023250579834,0.0008402470266446471,0.6093607544898987,0.15230055153369904,0.9965521097183228,0.5356264114379883,0.41749995946884155,0.9987151622772217,0.9199281930923462,0.9927901029586792,0.9995868802070618,0.9984840750694275," ","[(4,)]","[(10, 11, 12, 13)]",['-'],['-'],"[(5, 4, 6, 7, 8, 9, 2, 3), (5, 4, 3, 2, 1, 0, 9, 7, 6), (4,), (12, 13, 14), (14, 13, 12, 10), (3, 4, 5, 6, 7, 8, 9, 2)]","[(13, 12, 10, 11, 9), (13,)]","[(13, 12, 10), (5, 4, 3, 2, 9, 7, 6)]","[(13, 12, 10, 11, 9)]",0.818,0.999,0.405,0.889,0.88,0.86,0.529 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1,354.15,374.88223498103815,0.9446966725908289,5,3,86.99,6,331,6,5,0,15,0.4,0,0,0.411,2.607,0.19,15.0,1.633,"[(18, 17, 15, 16, 14), (5, 4, 3, 2, 14, 15, 16), (1, 2, 3, 4, 6, 12, 14)]",['-'],['-'],['-'],0,0,0,0,-4.5682309744957115,3.4454340231039993,3.8291651383866907,165.1432360031421,347.5229669118378,9.354514666133301,5.75622219162144,-5.056112590326654,-4.821186457578188,0.10090135037899017,0.653144359588623,0.0012437754776328802,0.011790156364440918,0.899746261537075,0.9592523500323296,0.9981645663501695,0.9993802309036255,0.9998558759689331,0.6045840978622437,0.9937779903411865,0.00018586796068120748,0.03777497261762619,95.5791040572958,0.23033209889028441,4.6474191404308085,0.9977313876152039,0.002233653562143445,0.9999996423721313,0.038581863045692444,0.999981164932251,0.8756090402603149,0.9988158941268921,0.9981781244277954,0.9997609257698059,2.002210294449469e-06,1.0,3.2565813934404275e-10,1.0,0.9992268085479736,7.297460127696683,0.8652564639609166,1.6417511850711228,4.6075809659726765,6.0011825714964475,5.466006245287847,0.12918417155742645,0.5773094892501831,0.41426393389701843,0.546628475189209,0.42655259370803833,0.5866134762763977,0.9438329339027405,0.2476750761270523,0.0018677250482141972,0.9232272505760193,0.9226288795471191,0.628260612487793,0.604823648929596,0.33925291895866394,0.13786113262176514,0.4845667779445648,0.880873441696167,0.09419901669025421,0.40380585193634033,0.7830597758293152,0.9922521710395813,0.0010458246106281877,0.5267083048820496,0.7316067814826965,0.7916372418403625,0.532873809337616,0.9243725538253784,0.999594509601593,0.48715487122535706,0.9926839470863342,0.9999369382858276,0.999420166015625," ","[(4,)]","[(15, 16, 17, 18)]","[(1, 2, 14, 15, 12, 13, 6, 7, 4, 5, 3)]",['-'],"[(5, 4, 6, 12, 13, 14, 2, 3), (5, 4, 3, 2, 1, 0, 14, 12, 6), (4,), (17, 18, 19), (19, 18, 17, 15), (3, 4, 5, 6, 12, 13, 14, 2)]","[(18, 17, 15, 16, 14), (18,)]","[(18, 17, 15), (5, 4, 3, 2, 14, 12, 6)]","[(18, 17, 15, 16, 14)]",0.987,0.998,0.593,0.836,0.583,0.77,0.203 COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1,270.09,282.2485408580029,0.9569225732007599,4,2,66.76,4,331,6,4,0,14,0.2857142857142857,0,0,0.662,2.116,0.062,12.0,0.561,"[(10, 9, 7, 8, 6), (1, 2, 3, 4, 6, 7, 8), (1, 2, 3, 4, 6, 17, 19)]",['-'],['-'],['-'],0,1,0,0,-3.992406947342706,3.345593232165664,3.5162444305805645,137.18374417571493,321.3776695771433,8.429479312481948,4.9815609169441615,-4.918108630888732,-4.815376078521562,0.0335078202188015,0.6599811315536499,0.005879649892449379,0.0009893178939819336,0.04218292236328125,0.46789002418518066,0.9289108365774155,0.9993593096733093,0.9999651908874512,0.5704985857009888,0.950685441493988,0.02657717652618885,0.01810903660953045,98.37325558918747,-0.30321983274090303,1.2820892154359862,0.9999959468841553,2.9931854442111216e-05,0.9999551773071289,1.4229625477923946e-08,0.5621986985206604,0.446858286857605,0.9238856434822083,0.6697801947593689,0.542800784111023,1.4663111187473987e-06,0.9999686479568481,1.0349749945959275e-09,1.0,0.5409799814224243,7.62130672210488,0.6995302222216011,1.6828549702214624,4.224128938813712,5.640147319395333,5.016375323516007,0.17682453989982605,0.5122653841972351,0.7536180019378662,0.3524303138256073,0.1543216109275818,0.5118711590766907,0.6130616068840027,0.19258098304271698,0.014062251895666122,0.9802733659744263,0.733467161655426,0.5010465383529663,0.45819172263145447,0.17891959846019745,0.18205301463603973,0.43507057428359985,0.2220243215560913,0.08368425816297531,0.3345791697502136,0.4711097180843353,0.9393836855888367,0.0018807414453476667,0.19895869493484497,0.052105315029621124,0.9958533048629761,0.2069212645292282,0.03824674338102341,0.9898925423622131,0.666767954826355,0.18601685762405396,0.998406708240509,0.9595093131065369," ","[(4,)]","[(7, 8, 9, 10)]",['-'],['-'],"[(5, 4, 6, 17, 18, 19, 2, 3), (5, 4, 3, 2, 1, 0, 19, 17, 6), (4,), (9, 10, 11), (11, 10, 9, 7), (3, 4, 5, 6, 17, 18, 19, 2)]","[(10, 9, 7, 8, 6), (10,)]","[(10, 9, 7), (5, 4, 3, 2, 19, 17, 6)]","[(10, 9, 7, 8, 6)]",0.922,1.0,0.523,0.894,0.903,0.861,0.585 O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O,272.07,273.74278258563606,0.9938892175719272,5,4,97.99,3,331,6,5,0,14,0.21428571428571427,0,0,0.391,2.225,0.0,13.0,0.956,"[(8, 7, 6, 5, 4, 11, 9, 10), (3, 2, 1, 0, 12), (16, 15, 14, 13, 12, 1, 0), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",0,0,0,0,-3.319518487188999,2.1048890643737734,2.0989039381739776,232.2154405706135,370.94182673502746,7.910220886704289,4.677854710145052,-4.962919365081638,-4.798507014290689,0.22988682985305786,0.009864254854619503,0.011551843024790287,0.00789332389831543,0.8905212506651878,0.9811234697699547,0.9964642699342221,0.9912398457527161,0.9988724589347839,0.599158525466919,0.11189140379428864,0.010037085972726345,0.20777425169944763,96.68081305349875,-0.5846268948573333,2.8412682525772315,0.9999634027481079,0.03830498456954956,0.725273609161377,2.0043805761815747e-06,0.05259022116661072,0.5317831039428711,0.927432656288147,0.997179388999939,0.794877827167511,2.255774597870186e-05,0.9999923706054688,1.6950019166017682e-10,1.0,0.12333119660615921,8.779613439799151,1.599629899187961,1.2747061760108882,4.273880961406931,5.017037428079999,4.769160956166398,0.14015290141105652,0.6153239607810974,0.3112068176269531,0.39292463660240173,0.13017289340496063,0.7649968266487122,0.9852249026298523,0.20560136437416077,0.17168985307216644,0.9975998997688293,0.5841421484947205,0.42375731468200684,0.09035000950098038,0.2930710017681122,0.023539969697594643,0.04626944288611412,0.8867663145065308,0.023199869319796562,0.6779341697692871,0.6958340406417847,0.8585218787193298,0.022055476903915405,0.7358540296554565,0.33946630358695984,0.9652366042137146,0.7252906560897827,0.6095010638237,0.9925675392150879,0.672604501247406,0.9936193823814392,0.9986938834190369,0.9943391680717468," ","[(7,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(8, 7, 9, 10, 11, 4, 5, 6), (16, 15, 17, 18, 19, 12, 13, 14), (7,), (8, 7, 9, 10), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5), (12, 18, 19, 17, 15, 16, 14, 13)]","[(3, 2, 1, 0, 12), (3,)]","[(8, 7, 9, 10, 11, 4, 5, 6), (3, 2, 1), (8, 7, 6, 5, 4, 11, 9)]","[(3, 2, 1, 0, 12)]",0.948,1.0,0.562,0.412,0.941,0.839,0.681 C=C(C)C(CC=C(C)C)Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O,408.19,441.4297169287257,0.9246998657906561,5,4,97.99,8,331,6,5,0,16,0.5,1,0,0.263,3.478,0.24,34.0,1.821,"[(19, 18, 16, 17, 15), (12, 11, 10, 28, 15, 16, 17), (12, 11, 10, 28, 15, 14, 13)]",['-'],['-'],['-'],0,0,1,0,-4.599449587262877,3.721563389993925,4.4416091362536,176.11556702012808,367.670259016857,9.413060722864788,6.576027988085289,-5.0909772511828235,-4.792927829062165,0.19816310703754425,0.020116331055760384,0.0017164584714919329,0.0006996393203735352,0.3960058093070984,0.6874021291732788,0.996363130165264,0.9982815980911255,0.9995244741439819,0.07575540244579315,0.5929816365242004,0.0024497804697602987,0.6262555718421936,96.4913376472153,0.3300094233579699,3.320225961485892,0.869297444820404,0.0006980227772146463,0.9016394019126892,0.11232053488492966,0.09964046627283096,0.8759613633155823,0.11096961796283722,0.9983301758766174,0.21283355355262756,2.306831447640434e-06,0.9964525699615479,2.5174207962663786e-07,0.9999911785125732,0.8693584203720093,2.025932523324171,1.642758869234787,1.5695916698413814,4.919901712046978,6.461859684877006,6.020881885115497,0.05715750902891159,0.4618253707885742,0.1764545738697052,0.27012166380882263,0.3059234023094177,0.7018910646438599,0.9467318058013916,0.15120871365070343,0.0053866030648350716,0.9772079586982727,0.9036681056022644,0.5719857215881348,0.3906824588775635,0.37944495677948,0.04290249943733215,0.14069698750972748,0.916045606136322,0.0723799392580986,0.3966270387172699,0.753366231918335,0.20724409818649292,7.069939783832524e-06,0.020163070410490036,0.05517623946070671,0.11145725101232529,0.006124809850007296,0.8558185696601868,0.9925127029418945,0.005259001161903143,0.30088308453559875,0.9994763731956482,0.7812171578407288," ","[(11,)]","[(16, 17, 18, 19)]",['-'],['-'],"[(12, 11, 10, 28, 29, 15, 14, 13), (11,), (18, 19, 20), (20, 19, 18, 16), (13, 11, 12, 10, 28, 29, 15, 14)]","[(19, 18, 16, 17, 15), (19,)]","[(19, 18, 16), (12, 11, 10, 28, 15, 14, 13)]","[(19, 18, 16, 17, 15)]",0.996,0.991,0.476,0.45,0.655,0.604,0.108 C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,582.19,545.9301888875967,1.0664184026647938,14,9,236.06,9,331,6,14,0,25,0.36,10,1,0.156,4.583,0.519,101.146,1.869,"[(7, 8, 9, 10, 12, 13, 14), (7, 8, 9, 10, 12, 24, 26)]",['-'],['-'],['-'],1,0,1,1,-2.560518112794662,1.4982308060272826,0.8284943292438338,186.13841987048662,293.884953631596,5.480892624630131,5.852588028211119,-6.359388929373532,-5.117554660639153,0.9986735582351685,3.4324086755077587e-06,0.32058295607566833,0.7034660279750824,0.08437633514404297,0.9995820303156506,0.9998648055043304,0.999998927116394,1.0,0.014777984470129013,0.001041678711771965,8.850474114296958e-05,0.03463122248649597,78.29960282388356,-0.28101664075870536,20.220554760131204,0.0002186579949920997,0.08250236511230469,0.00028176530031487346,0.00021520163863897324,0.5816358923912048,0.009466029703617096,0.0022094091400504112,0.0010688045294955373,0.026390958577394485,0.006503557786345482,0.08009505271911621,2.304783101487729e-17,0.9731535315513611,0.7537391781806946,1.9363843473850277,4.119715061987579,0.444185691650383,3.088846340608176,4.743995647245879,3.821532468557165,0.012911816127598286,0.14680296182632446,0.5877174139022827,0.7235260009765625,0.008047186769545078,0.00787723995745182,0.9988768696784973,0.027624325826764107,3.174067728650698e-07,0.23483611643314362,0.026426291093230247,0.6626359224319458,0.007526347413659096,0.9689481854438782,0.1848202794790268,0.8559787273406982,0.8601810932159424,0.13259047269821167,0.5926774144172668,0.5604987740516663,0.029637649655342102,0.0005795741453766823,0.0004266757459845394,0.055188484489917755,0.9493970274925232,0.0558108426630497,0.00012094013800378889,0.2967924177646637,0.0003046435012947768,5.8929996157530695e-05,0.2698878347873688,0.005193712655454874," ","[(1, 2, 3), (10,)]",['-'],['-'],['-'],"[(12, 13, 14, 15), (3,), (11, 10, 12, 24, 25, 26, 8, 9), (11, 10, 9, 8, 7, 6, 26, 24, 12), (10,), (9, 10, 11, 12, 24, 25, 26, 8)]","[(1,), (30, 29, 28)]","[(11, 10, 9, 8, 26, 24, 12)]",['-'],0.565,0.37,0.158,0.4,0.182,0.227,0.409 COc1c(C(=O)/C=C/c2ccccc2)ccc2occc12,278.09,296.8573664587435,0.9367798526187094,3,0,39.44,4,331,9,3,0,18,0.2222222222222222,0,0,0.526,2.182,0.056,15.0,0.593,"[(7, 6, 4, 5, 3)]",['-'],['-'],['-'],0,1,0,0,-3.977510847377415,3.6016558623972266,3.574785157203143,73.80314187844024,341.9258840570783,9.23210295002816,3.4824497831725756,-4.441197410377125,-4.567305216915049,0.04394049197435379,0.9876619577407837,0.003750033676624298,0.0027028918266296387,0.12716180086135864,0.3003172278404236,0.6089707612991333,0.9853094220161438,0.9990173578262329,0.2887960970401764,0.9992971420288086,0.264749675989151,0.10890662670135498,98.33140718171482,-0.14420472464792924,1.3765889424210147,0.999925971031189,1.618501846678555e-05,0.9994630217552185,2.9985481887706555e-05,0.9936016201972961,0.5843731164932251,0.8851752877235413,0.7751769423484802,0.027993466705083847,8.357296223948651e-07,0.999386191368103,1.6995294060961896e-08,1.0,0.07658666372299194,10.589759339622253,0.7800115305714785,1.435679029566884,4.436709215465423,5.53773233075614,5.284215478620381,0.43312981724739075,0.5431358814239502,0.8992709517478943,0.44829896092414856,0.3168860971927643,0.6542229056358337,0.30850398540496826,0.4241582453250885,0.021195024251937866,0.9709864258766174,0.6168056726455688,0.5887137651443481,0.6737455129623413,0.17193356156349182,0.19287705421447754,0.3259139657020569,0.6446499228477478,0.06766940653324127,0.17111150920391083,0.45732828974723816,0.16545578837394714,0.0003408979973755777,0.7736762762069702,0.0631876066327095,0.9772346019744873,0.14494210481643677,0.6412489414215088,0.993073582649231,0.8111225962638855,0.9915737509727478,0.9947139620780945,0.9937239289283752," ",['-'],"[(4, 5, 6, 7)]",['-'],['-'],"[(6, 7, 8), (8, 7, 6, 4)]","[(7, 6, 4, 5, 3), (7,)]","[(16, 20, 19, 18, 17), (7, 6, 4)]","[(7, 6, 4, 5, 3)]",0.965,1.0,0.798,0.938,0.846,0.773,0.361 CO/C(=C\C(=O)c1ccc2occc2c1OC)c1ccccc1,308.1,322.9435786340912,0.9540366193473394,4,0,48.67,5,331,9,4,0,18,0.2777777777777778,0,0,0.4,2.529,0.105,16.0,0.792,"[(2, 3, 4, 5, 6)]",['-'],['-'],['-'],0,1,0,0,-4.13004461056695,3.553663863013891,3.393251660654178,73.96235569865095,313.2084703453312,9.330184622456837,3.3790995120790406,-4.545426350513495,-4.7149293273731825,0.0485268160700798,0.9028690457344055,0.0016717280959710479,0.0018395781517028809,0.014922261238098145,0.02596348524093628,0.3669634461402893,0.9226397275924683,0.9993163347244263,0.12210418283939362,0.997581958770752,0.6357043981552124,0.9664005637168884,97.67510660419157,-0.0608133402620345,1.7468664693124494,0.9571999311447144,0.035328928381204605,0.9920119643211365,0.11441219598054886,0.9301112294197083,0.5375562906265259,0.08623838424682617,0.6011298894882202,0.8130790591239929,0.11588692665100098,0.8727495074272156,0.07955985516309738,0.9393075108528137,0.9350339770317078,8.29390376873222,0.7271563469816128,1.489166576156706,4.312020978567798,5.315370681644559,5.071540376791184,0.18401706218719482,0.7251653075218201,0.9443753957748413,0.16540294885635376,0.24580970406532288,0.42406997084617615,0.3929689824581146,0.5242443680763245,0.00022266799351200461,0.984430730342865,0.3763403296470642,0.25783562660217285,0.2786388695240021,0.1666306108236313,0.01577979139983654,0.17367510497570038,0.15595674514770508,0.04005446285009384,0.04459298402070999,0.47386908531188965,0.16744489967823029,0.0022889869287610054,0.022951966151595116,0.032068002969026566,0.7039852142333984,0.01927291415631771,0.010879618115723133,0.737476110458374,0.07824122160673141,0.33779898285865784,0.5883489847183228,0.8172643184661865," ","[(0, 1, 2)]","[(4, 5, 3, 2)]",['-'],['-'],"[(3, 2, 17, 1), (17, 2, 3, 4)]","[(2, 3, 4, 5, 6), (2,)]","[(9, 13, 12, 11, 10), (2, 3, 4)]","[(2, 3, 4, 5, 6)]",0.511,0.999,0.764,0.611,0.536,0.569,0.31 COc1c(C(=O)/C=C(\O)c2ccccc2)ccc2occc12,294.09,305.64759341023387,0.9621865388132746,4,1,59.67,4,331,9,4,0,18,0.2222222222222222,0,0,0.444,2.359,0.056,16.0,0.64,"[(7, 6, 4, 5, 3)]",['-'],['-'],['-'],0,0,0,0,-4.032635240016926,3.0629623768316585,2.9826857951716086,150.13000887264513,343.11289136914,8.764254990650475,3.897656156100405,-4.672252158255537,-4.7117360689933845,0.7854125499725342,0.11340369284152985,0.010688593611121178,0.009375393390655518,0.016927123069763184,0.10682457685470581,0.5613052845001221,0.9795676469802856,0.9990962743759155,0.08636510372161865,0.894231915473938,0.07676909118890762,0.7437036633491516,98.68665263102523,-0.6410968884790026,0.9060273160787429,0.9716630578041077,0.15476594865322113,0.8590816855430603,0.0753219723701477,0.38964229822158813,0.78768390417099,0.026676760986447334,0.9547561407089233,0.06911967694759369,0.36485451459884644,0.2825804352760315,0.02099783532321453,0.7288554310798645,0.8314473628997803,1.888562184887733,1.1719222306827874,1.164489536960601,4.061577317194803,5.013236760765884,4.703665038216112,0.07836998999118805,0.03937847539782524,0.9915178418159485,0.30162715911865234,0.3125261068344116,0.23578980565071106,0.10562613606452942,0.5081387758255005,0.0013186621945351362,0.9940690994262695,0.8149715662002563,0.8311670422554016,0.1201823353767395,0.3314003646373749,0.25090929865837097,0.6556710600852966,0.3041881024837494,0.014977854676544666,0.01505871769040823,0.06597442924976349,0.43651026487350464,0.0015612125862389803,0.050039153546094894,0.005716944579035044,0.2755723297595978,0.004923141095787287,0.3295970559120178,0.8911455869674683,0.05854897201061249,0.7223689556121826,0.7901536822319031,0.9262866973876953," ",['-'],"[(4, 5, 6, 7)]",['-'],['-'],"[(6, 7, 9, 8), (9, 7, 6, 4)]","[(7, 6, 4, 5, 3), (7,)]","[(17, 21, 20, 19, 18), (7, 6, 4)]","[(7, 6, 4, 5, 3)]",0.448,1.0,0.759,0.513,0.67,0.733,0.089 COc1cc(O)c(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2c2ccccc2)c(O)c1,406.21,444.01547520109244,0.9148555009620541,4,2,66.76,6,331,6,4,0,20,0.3,3,0,0.455,3.824,0.346,64.571,1.659,"[(1, 2, 3, 4, 6, 7, 8), (1, 2, 3, 4, 6, 27, 29)]",['-'],['-'],['-'],0,1,1,0,-4.918568842038986,4.215110469821534,5.3908133469973825,89.7992399294767,363.4117620180481,10.225180815341767,4.476082342893303,-4.948132230475212,-4.58463708082745,0.027048500254750252,0.12297631800174713,0.02481926418840885,1.4066696166992188e-05,0.0014085173606872559,0.04099845886230469,0.9486612044274807,0.9994056224822998,0.9998739957809448,0.12575243413448334,0.2939017415046692,0.6066744923591614,0.629179060459137,97.64774443906154,0.3941690453435007,2.4968825669646173,0.6861304044723511,0.9996215105056763,0.9552897810935974,0.8629370927810669,0.32396742701530457,0.9998016953468323,0.4098278880119324,0.7651095986366272,0.17202846705913544,0.6138704419136047,0.999660849571228,0.00048023954150266945,0.7237942218780518,0.5151932239532471,8.158514183775415,0.7215356086423742,2.4074238788546323,4.792623448260868,6.575777148274654,6.036218528519379,0.13911278545856476,0.6590717434883118,0.7957322001457214,0.25895577669143677,0.4181003272533417,0.46000030636787415,0.8018108606338501,0.3874773383140564,0.004126850049942732,0.9196584224700928,0.8857325315475464,0.8957504630088806,0.42897000908851624,0.6548355221748352,0.4318239092826843,0.8338272571563721,0.3182828724384308,0.08602137118577957,0.7747465968132019,0.5242383480072021,0.6588426232337952,0.040382269769907,0.015094631351530552,0.26092010736465454,0.8299993872642517,0.039287373423576355,0.019469337537884712,0.8073301911354065,0.15654578804969788,0.13237985968589783,0.9893236756324768,0.8039397597312927," ","[(4,)]",['-'],['-'],['-'],"[(6, 7, 8, 9), (5, 4, 6, 27, 28, 29, 2, 3), (5, 4, 3, 2, 1, 0, 29, 27, 6), (4,), (3, 4, 5, 6, 27, 28, 29, 2)]",['-'],"[(5, 4, 3, 2, 29, 27, 6)]",['-'],0.956,0.585,0.506,0.308,0.356,0.604,0.098 CC(C)=CCC12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc12,708.22,703.8000355218594,1.0062801424482215,12,8,214.44,6,331,17,12,0,41,0.14634146341463414,5,1,0.082,5.138,0.25,155.52,2.237,"[(7, 8, 9, 11, 37, 39, 40, 41, 42), (33, 32, 31, 30, 29, 27, 28), (22, 21, 20, 19, 18, 24, 23)]","[(41, 40, 42, 5, 51, 50, 49, 47, 46, 45, 6, 7, 8, 9, 11, 37, 39), (9, 10, 21, 22, 24, 25, 32, 33, 35, 36)]",['-'],['-'],1,0,1,1,-5.085274976807835,3.3391251512051507,4.3243003246745495,281.4350150834581,440.32751270411325,10.283152575034347,5.668958172391508,-5.734258239548112,-4.862641164027306,0.575834333896637,0.01809532381594181,0.579663872718811,0.00015687942504882812,0.8919383063912392,0.9997428055503406,0.9999997330139934,0.9999371767044067,0.9996991157531738,0.9038013815879822,0.18472325801849365,1.7721540643833578e-05,0.9531974792480469,94.3318394208036,0.3591061278568546,6.763684038960462,0.17921419441699982,0.9132982492446899,0.6866925358772278,0.048575762659311295,0.9988080263137817,0.9994208812713623,0.007893328554928303,0.5727570652961731,0.9085341095924377,0.0007365692290477455,0.9636287689208984,1.444073593342976e-11,0.9889801740646362,0.9643692374229431,0.3970983115064346,4.001148459606279,1.4652791437861004,4.998039241649519,6.350699614783165,5.852308683582912,0.04182981327176094,0.6023504137992859,0.1730700135231018,0.34624069929122925,0.7496005892753601,0.9840535521507263,0.6709054708480835,0.03154729679226875,7.627534159837523e-08,0.527106523513794,0.9077936410903931,0.7628228068351746,0.010806259699165821,0.5273942947387695,0.053620845079422,0.5159380435943604,0.9998528957366943,0.0925910621881485,0.8197482228279114,0.9956185221672058,0.9652659296989441,0.48977136611938477,0.11448673903942108,0.8764739632606506,0.9137352705001831,0.4310586750507355,0.03885837644338608,0.9542184472084045,0.16105777025222778,0.336834579706192,0.9999474287033081,0.9760133028030396," ","[(9,)]",['-'],['-'],['-'],"[(26, 27, 28, 29), (10, 9, 11, 37, 38, 39, 7, 8), (10, 9, 8, 7, 6, 5, 39, 37, 11), (9,), (8, 9, 10, 11, 37, 38, 39, 7)]","[(43, 42, 40), (39, 40)]","[(10, 9, 8, 7, 39, 37, 11)]",['-'],0.996,0.437,0.536,0.9,0.331,0.984,0.12 CC(C)=CCC12Oc3cc(O)ccc3C1(O)Oc1cc(O)c(C3C=C(C)CC(c4ccc(O)cc4O)C3C(=O)c3ccc(O)cc3O)c(O)c1C2=O,708.22,703.8000355218594,1.0062801424482215,12,8,214.44,6,331,17,12,0,41,0.14634146341463414,5,1,0.082,5.138,0.25,155.52,2.054,"[(17, 18, 19, 21, 47, 49, 50, 51, 5), (43, 42, 41, 40, 39, 37, 38), (32, 31, 30, 29, 28, 34, 33)]","[(51, 50, 5, 14, 13, 12, 11, 9, 8, 7, 16, 17, 18, 19, 21, 47, 49), (9, 10, 19, 20, 31, 32, 34, 35, 42, 43)]",['-'],['-'],1,0,1,1,-5.19395527000961,3.346640402181027,4.8667418939114775,304.0583489463442,469.9575536749518,10.853755171167835,6.1043639409713215,-5.675959432902481,-4.842204405638634,0.4432753324508667,0.005975858774036169,0.05483834818005562,3.635883331298828e-05,0.8031093031167984,0.9976616704370826,0.9999966926627621,0.999809205532074,0.9995050430297852,0.5816033482551575,0.11010812968015671,5.040217365603894e-05,0.9778071045875549,94.56825456415234,0.45077815624266593,6.9097875746002675,0.993906557559967,0.9846994280815125,0.9855467081069946,0.35061880946159363,0.976310133934021,0.9969375133514404,0.9442007541656494,0.9999992847442627,0.99937903881073,0.0005049112369306386,0.08198215067386627,1.0518992343833133e-09,0.9999557733535767,0.9996380805969238,0.6627628597590203,3.587498911740669,1.3552176045569244,4.9500859485013295,6.366093732305841,5.867094048892316,0.0472516231238842,0.5773922204971313,0.1313997060060501,0.5250971913337708,0.7157989740371704,0.9604862928390503,0.25173714756965637,0.2177986204624176,3.182467400719702e-09,0.08145212382078171,0.7325265407562256,0.7611694931983948,0.05863768607378006,0.6889770030975342,0.019585708156228065,0.2288794070482254,0.9996005892753601,0.09392399340867996,0.818320631980896,0.9889302849769592,0.9933645725250244,0.09211238473653793,0.013979523442685604,0.673775315284729,0.9149348139762878,0.12770704925060272,0.018215849995613098,0.9837247133255005,0.004730672109872103,0.5810025334358215,0.9999940395355225,0.8813953399658203," ","[(19,)]",['-'],['-'],['-'],"[(5, 50, 51, 49), (14, 15, 16, 13, 5), (20, 19, 21, 47, 48, 49, 17, 18), (10, 9, 8, 7, 6, 5, 13, 12, 11), (19,), (18, 19, 20, 21, 47, 48, 49, 17)]","[(15, 14, 5), (49, 50)]","[(10, 9, 8, 7, 13, 12, 11)]",['-'],0.984,0.483,0.663,0.99,0.399,0.969,0.011 CC(C)=CC[C@@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12,708.22,703.8000355218594,1.0062801424482215,12,8,214.44,6,331,17,12,0,41,0.14634146341463414,5,1,0.082,5.138,0.25,155.52,2.237,"[(7, 8, 9, 11, 37, 39, 40, 41, 42), (33, 32, 31, 30, 29, 27, 28), (22, 21, 20, 19, 18, 24, 23)]","[(41, 40, 42, 5, 51, 50, 49, 47, 46, 45, 6, 7, 8, 9, 11, 37, 39), (9, 10, 21, 22, 24, 25, 32, 33, 35, 36)]",['-'],['-'],1,0,1,1,-4.658430771212667,3.25167137253698,3.789590687700258,256.1630688661425,396.783906483623,9.676587296816617,6.587956051860557,-6.053816711861151,-4.856321589995319,0.30036160349845886,0.0030281904619187117,0.760419487953186,1.1086463928222656e-05,0.534578412771225,0.9971755894366652,0.9999981515026093,0.9995808005332947,0.9991816878318787,0.4450278580188751,0.3908647894859314,0.0003049096558243036,0.9185386300086975,94.29629132640018,0.2590065349621355,6.694048502034359,0.030592670664191246,0.761277437210083,0.9936354160308838,0.035105034708976746,0.9994245767593384,0.9824296236038208,0.0009559759637340903,0.5782948136329651,0.4795747995376587,0.05909527838230133,0.9996508359909058,5.760074085455272e-14,0.9994208812713623,0.9994940757751465,0.5797880975710807,4.254539150626391,1.5172593947706559,4.853373218655614,6.238244383452848,5.664264166122396,0.04106862097978592,0.3820555508136749,0.1016760841012001,0.34003573656082153,0.6830748319625854,0.9914684295654297,0.9762248992919922,0.23431384563446045,4.324489566442935e-08,0.6945056319236755,0.7020853161811829,0.9120222926139832,0.007584179285913706,0.34685054421424866,0.040082305669784546,0.6339086294174194,0.9999693632125854,0.23155975341796875,0.9234381318092346,0.9979351758956909,0.8865796327590942,0.159123957157135,0.030106253921985626,0.8810890316963196,0.8398468494415283,0.1302460879087448,0.07831186801195145,0.853186309337616,0.11539445072412491,0.2047918736934662,0.9998134970664978,0.9484562277793884," ","[(9,)]",['-'],['-'],['-'],"[(26, 27, 28, 29), (10, 9, 11, 37, 38, 39, 7, 8), (10, 9, 8, 7, 6, 5, 39, 37, 11), (9,), (8, 9, 10, 11, 37, 38, 39, 7)]","[(43, 42, 40), (39, 40)]","[(10, 9, 8, 7, 39, 37, 11)]",['-'],0.991,0.401,0.534,0.902,0.331,0.984,0.12 CC(C)=CCCC1=CC(c2c(O)cc3c(c2O)C(=O)CC(c2ccc(O)cc2O)O3)[C@H](C(=O)c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2O)C1,694.24,703.5662675181106,0.9867442941074906,11,8,205.21,8,331,10,11,0,38,0.21052631578947367,4,0,0.067,4.758,0.25,129.6,1.793,"[(13, 12, 10, 9, 15, 14, 17, 18, 19), (37, 36, 35, 34, 33, 31, 32), (25, 24, 23, 22, 21, 27, 26)]","[(18, 17, 19, 20, 21, 22, 23, 24, 26, 27, 29, 13, 12, 10, 9, 15, 14), (10, 11, 15, 16, 24, 25, 27, 28, 36, 37)]",['-'],['-'],1,0,1,1,-5.319703893995992,3.7763570927018795,5.13724169027496,285.3067776177597,507.9304543087471,11.939252341614203,5.292897123807437,-5.454931042673194,-4.851773227944023,0.10455238819122314,0.15900000929832458,0.014484493993222713,5.602836608886719e-06,0.01867973804473877,0.9773366414010525,0.9999823024918442,0.9998175501823425,0.9999942779541016,0.9297366142272949,0.22307026386260986,3.967894008383155e-05,0.9891120791435242,95.12863913570794,0.2613519554187021,6.265423936844304,0.9455858469009399,0.9686905145645142,0.9997385144233704,0.09357475489377975,0.9975519776344299,0.9985301494598389,0.6075373888015747,0.999250590801239,0.9998273849487305,9.976080946216825e-06,0.3434310853481293,2.4034876519585247e-11,0.9988884329795837,0.9996740818023682,0.25285788126467157,3.6834934163935347,1.6208217264177582,5.3326582201692965,6.536131674869306,6.1221809278774435,0.12979120016098022,0.8012112379074097,0.14058281481266022,0.3025365173816681,0.4537562429904938,0.9799121022224426,0.8675709962844849,0.32047733664512634,3.3207948035851587e-06,0.9874699711799622,0.9779496788978577,0.9104710817337036,0.04510311037302017,0.6876200437545776,0.004489360377192497,0.37737327814102173,0.9960395097732544,0.25212597846984863,0.9848086833953857,0.9956685304641724,0.9899811148643494,0.15758027136325836,0.04886187985539436,0.19002258777618408,0.9377995729446411,0.5067065954208374,0.03032531775534153,0.9711368083953857,0.11884644627571106,0.8784499168395996,0.9999268054962158,0.5998131036758423," ","[(10,)]",['-'],['-'],['-'],"[(14, 17, 18, 19), (11, 10, 9, 15, 16, 14, 13, 12), (11, 10, 12, 13, 29, 20, 14, 15, 9), (10,), (21, 20, 29, 13), (12, 10, 11, 9, 15, 16, 14, 13)]",['-'],"[(11, 10, 9, 15, 14, 13, 12)]",['-'],0.998,0.363,0.446,0.956,0.375,0.956,0.004 COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1[C@H]1C[C@H](c2ccccc2)Oc2c(OC)c(O)cc(OC)c21,554.19,569.9530669398633,0.9723432193733129,8,3,114.68,8,331,10,8,0,31,0.25806451612903225,2,0,0.17,3.724,0.182,94.615,1.164,"[(35, 34, 36, 37, 40, 30, 31, 32), (10, 9, 7, 8, 6), (1, 2, 3, 4, 6, 7, 8), (1, 2, 3, 4, 6, 17, 19)]",['-'],"[(37, 40, 30, 31, 34, 36, 35, 32, 33)]",['-'],0,0,1,1,-4.662798760232455,3.250324666348419,4.184160801324513,188.3456829593714,388.1999005121686,8.61290474901629,6.620366455195584,-5.1347177604598375,-4.842210513551737,0.000899032165762037,0.8639584183692932,0.032648228108882904,4.76837158203125e-07,0.003288745880126953,0.3938179016113281,0.981970751658082,0.999193012714386,0.9998610019683838,0.721306562423706,0.9992265701293945,0.406973272562027,0.8390986919403076,97.83905073390208,0.14329926855140873,1.7547641412660204,0.9999798536300659,4.341639225913241e-08,1.0,0.0047720507718622684,0.9999982118606567,0.0022166376002132893,2.3896900529507548e-06,5.1102008001180366e-05,0.47335028648376465,0.4353371858596802,0.9999996423721313,2.2950025879708846e-08,1.0,0.9602283835411072,3.9518902563102296,1.0104006249704196,1.719426336712681,4.8580384837111605,6.520765298971581,5.867606086404322,0.5690246820449829,0.7102829813957214,0.861112654209137,0.2793920040130615,0.6101791262626648,0.9904863238334656,0.5747052431106567,0.07601194083690643,1.2335103747318499e-05,0.2680385112762451,0.8818641304969788,0.9039960503578186,0.9352066516876221,0.4164596199989319,0.1737729012966156,0.8739286065101624,0.6383976340293884,0.1997237652540207,0.8751762509346008,0.8087193965911865,0.9705092310905457,0.0023808935657143593,0.43794184923171997,0.6647675037384033,0.9929117560386658,0.09192807972431183,0.06294424831867218,0.9924610257148743,0.9313740134239197,0.8319903612136841,0.9998568296432495,0.9982494115829468," ","[(4,)]","[(7, 8, 9, 10)]","[(1, 2, 19, 20, 17, 18, 6, 7, 4, 5, 3)]",['-'],"[(5, 4, 6, 17, 18, 19, 2, 3), (5, 4, 3, 2, 1, 0, 19, 17, 6), (35, 34, 31, 32, 33, 30, 40, 37, 36), (4,), (30,), (23, 22, 29, 30), (9, 10, 11), (11, 10, 9, 7), (30, 31, 32, 34, 35, 36, 37, 40), (3, 4, 5, 6, 17, 18, 19, 2), (34, 35, 31, 32, 33, 30, 40, 37, 36)]","[(10, 9, 7, 8, 6), (10,)]","[(10, 9, 7), (5, 4, 3, 2, 19, 17, 6)]","[(10, 9, 7, 8, 6)]",1.0,0.999,0.663,0.988,0.237,0.954,0.273 CC1=C[C@H](c2c(O)ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1,626.18,619.7228003465659,1.010419496668225,11,8,205.21,5,331,10,11,0,37,0.13513513513513514,4,1,0.099,4.551,0.2,128.143,1.791,"[(15, 17, 18, 20, 21, 14, 12, 13, 11), (32, 31, 30, 29, 28, 26, 27), (6, 5, 4, 23, 9, 8, 7)]","[(13, 12, 11, 10, 9, 8, 7, 5, 4, 23, 22, 21, 20, 18, 17, 15, 14), (5, 6, 15, 16, 18, 19, 23, 24, 31, 32)]",['-'],['-'],1,0,1,1,-4.713427331747884,2.817293319997575,3.095324469820084,354.2258983206195,482.4407167831044,10.08445668098927,5.413897542290159,-6.064449734808253,-4.960902963513796,0.11161789298057556,0.018119579181075096,0.0939188152551651,3.135204315185547e-05,0.31310391426086426,0.9983031244482845,0.9999765816282888,0.9989136457443237,0.9999467134475708,0.9789853096008301,0.09838854521512985,8.042988338274881e-05,0.8939011693000793,94.1886055594817,0.05834179515902107,7.6728779144677866,0.305621474981308,0.996769905090332,0.9996988773345947,0.002594246994704008,0.9999996423721313,0.9987775683403015,3.648663664534979e-07,0.22667193412780762,0.9998421669006348,0.33641302585601807,1.0,7.467566870000047e-25,1.0,0.9843679070472717,0.3705904723452562,3.741894341250309,1.2702142186136935,4.507578833933933,5.212112420066352,4.763198210754874,0.10638993233442307,0.49100440740585327,0.7283609509468079,0.33374637365341187,0.591174840927124,0.9975295662879944,0.8420517444610596,0.06000417843461037,9.914176189340651e-06,0.9891884922981262,0.9917469024658203,0.8083240389823914,0.13915860652923584,0.3659585416316986,0.01152588427066803,0.44116154313087463,0.9999853372573853,0.2284211814403534,0.9721141457557678,0.9974350333213806,0.863713800907135,0.1300514191389084,0.03477203845977783,0.6499081254005432,0.9031590223312378,0.1741434931755066,0.14396026730537415,0.9258911609649658,0.2716515064239502,0.25056976079940796,0.9998407363891602,0.6540017127990723," ","[(5,)]",['-'],['-'],['-'],"[(11, 12, 13, 14), (6, 5, 4, 23, 24, 9, 8, 7), (16, 15, 14, 21, 22, 10, 20, 18, 17), (5,), (9, 10, 22, 21), (7, 5, 6, 4, 23, 24, 9, 8)]",['-'],"[(6, 5, 4, 23, 9, 8, 7)]",['-'],0.995,0.573,0.214,0.495,0.443,0.952,0.025 CC(C)=CCc1c(O)c(C(=O)/C=C/c2ccc(O)cc2O)cc2c1OC(C)(C)C=C2,406.18,432.8732579809838,0.9383347030826367,5,3,86.99,5,331,10,5,0,20,0.25,0,0,0.352,3.19,0.24,45.419,2.168,"[(12, 11, 9, 10, 8), (17, 16, 15, 14, 13, 19, 18)]",['-'],['-'],['-'],0,0,1,0,-5.280790389805524,3.7882035522808355,4.883949859194253,202.84537868573463,392.0498120153703,9.513224574698043,5.571417019660957,-5.142595487785027,-4.8112609000199225,0.09881801903247833,0.9914777874946594,0.0004238675464875996,0.006854891777038574,0.9992869671550579,0.9999741766641819,0.9999719028546679,0.9999418258666992,0.9991718530654907,0.9968825578689575,0.9992189407348633,6.800524715799838e-05,0.06546232104301453,97.04584811798357,0.1461682504567359,2.4754555855211042,0.9433222413063049,3.040929641429102e-08,0.999998927116394,0.018064936622977257,0.9994810223579407,9.562970080878586e-05,0.10743167251348495,3.2918492252065334e-06,0.004102040082216263,0.0021931263618171215,1.0,7.463672346830208e-08,1.0,0.9996910095214844,2.3286347318256353,1.6075285438701126,1.7914082040809116,5.12950707651524,6.895688805576858,6.3586346072691455,0.13612337410449982,0.5533519983291626,0.29037168622016907,0.6246546506881714,0.5726206302642822,0.8093074560165405,0.9257863759994507,0.3981989920139313,0.00013401418982539326,0.8514854907989502,0.9463451504707336,0.5803797841072083,0.4033701419830322,0.4006078541278839,0.08244960755109787,0.3545524775981903,0.9172484874725342,0.11212188750505447,0.5255029797554016,0.852898120880127,0.9456169605255127,0.0026288169901818037,0.677302360534668,0.763458251953125,0.6387509703636169,0.13715317845344543,0.8844591975212097,0.9993744492530823,0.5346329212188721,0.9982342720031738,0.9995999932289124,0.9939286708831787," ","[(16,)]","[(9, 10, 11, 12)]",['-'],['-'],"[(17, 16, 18, 19, 20, 13, 14, 15), (7, 6, 5, 23, 24, 25, 22, 21, 8), (16,), (11, 12, 13), (13, 12, 11, 9), (13, 19, 20, 18, 16, 17, 15, 14)]","[(12, 11, 9, 10, 8), (12,)]","[(12, 11, 9), (7, 6, 5, 23, 22, 21, 8)]","[(12, 11, 9, 10, 8)]",0.999,0.964,0.773,0.778,0.521,0.853,0.306 CC1=C2O[C@H](c3ccccc3)CC(O)=C2C(=O)C(C)(C)C1=O,298.12,310.92051130571747,0.9588302770635445,4,1,63.6,1,331,10,4,0,19,0.05263157894736842,1,1,0.807,3.391,0.333,65.0,1.449,"[(2, 1, 20, 21, 17)]",['-'],"[(1, 20, 21, 17, 15, 16, 14)]",['-'],0,0,0,0,-3.102938846455325,2.4272581402632327,2.5124848224708156,162.02089459857802,286.58762595646067,4.438350656109124,1.494183740981649,-4.771927470744107,-4.6678265177309495,0.9410275816917419,0.01923321932554245,0.006731604691594839,0.0006706714630126953,0.0003650188446044922,0.0011037588119506836,0.009445369243621826,0.04138663038611412,0.7531211376190186,5.01095964864362e-05,0.8946942090988159,0.10601049661636353,0.9797734022140503,97.10050942852878,-0.23301346990845537,2.1866387158456027,0.06800492852926254,0.9999926090240479,0.2533513307571411,0.021762916818261147,0.04831339791417122,0.7231358289718628,9.58872988121584e-06,2.2111738218200117e-08,0.012412323616445065,0.9988890290260315,0.03305879607796669,0.2741810083389282,0.02670690231025219,0.7767602205276489,7.559978358688761,0.8113912779195519,1.2073286730195791,4.030740903680855,4.973758578157635,4.708538944279452,0.024930832907557487,0.07546741515398026,0.9658197164535522,0.6140813827514648,0.6313844323158264,0.48964250087738037,0.9353665113449097,0.6337037682533264,0.012107393704354763,0.6916006803512573,0.5140479207038879,0.8999900221824646,0.49260199069976807,0.2656557857990265,0.6070557236671448,0.9561362862586975,0.9978460073471069,0.17538078129291534,0.1170673742890358,0.1416575163602829,0.08397004008293152,0.15308639407157898,0.0032591065391898155,0.8313959240913391,0.4013300836086273,0.008953935466706753,0.042391736060380936,0.07702705264091492,0.011528904549777508,0.001788507797755301,0.2530989646911621,0.554732620716095," ","[(2, 3, 4), (1, 20, 21, 17)]",['-'],['-'],['-'],"[(15,), (1, 2, 14, 3), (2, 1, 20, 21, 17), (15, 16, 17, 18, 19, 20, 21), (2, 14, 1, 20, 17, 21), (1, 20, 21, 17, 15, 16, 14)]","[(2, 1, 20, 21, 17), (2,)]","[(2, 1, 20)]","[(2, 1, 20, 21, 17)]",0.329,0.102,0.362,0.317,0.405,0.895,0.022 COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc([C@@H]5CC(=O)c6c(O)cc(OC)cc6O5)ccc4O)c3o2)cc1,582.15,576.3406029473608,1.0100797983396108,10,3,144.89,6,331,10,10,0,36,0.16666666666666666,1,0,0.219,3.457,0.152,111.789,1.365,"[(26, 28, 29, 32, 33, 25, 23, 24, 22), (15, 14, 17, 39, 40, 6, 7, 8, 10, 11, 13), (1, 2, 3, 4, 5, 41, 42)]","[(24, 23, 22, 21, 20, 19, 18, 37, 36, 35, 34, 33, 32, 29, 28, 26, 25)]",['-'],['-'],0,0,1,1,-6.404267280742788,3.497423759550163,4.566121053355203,254.18885331647385,447.48654121687383,9.406621341750617,2.3739515286107737,-5.061390682359416,-4.792747320560423,0.005187994800508022,0.9209896922111511,0.014551118947565556,0.003580927848815918,0.027439117431640625,0.6750804781913757,0.9960453049279749,0.9987545013427734,0.9999861717224121,0.995196521282196,0.9985699653625488,2.4987286451505497e-05,0.7171828150749207,96.891746672681,0.01984700156191896,2.562998789839909,0.9948757290840149,0.9782400727272034,0.998557984828949,4.854991402680753e-06,0.8221372365951538,0.7408626675605774,0.007799089886248112,0.9583595395088196,0.9798299074172974,3.019397809111979e-05,0.03243968263268471,5.1179937024525834e-12,0.9996371269226074,0.9969933032989502,4.046034017304592,1.2340867911653672,1.4895899905902232,4.682603040256096,5.75662907161416,5.261368083552585,0.1560763418674469,0.43086057901382446,0.9988821148872375,0.8837651014328003,0.7720050811767578,0.9612175226211548,0.50848388671875,0.8423411846160889,5.1513641665223986e-05,0.8487464785575867,0.9845831394195557,0.7945692539215088,0.30313757061958313,0.3529665172100067,0.34254300594329834,0.801819384098053,0.998471200466156,0.4272454082965851,0.9264690279960632,0.8755455613136292,0.9990524649620056,0.3325968086719513,0.3197200894355774,0.6083565354347229,0.96710604429245,0.1303003430366516,0.04442981258034706,0.9303553104400635,0.7582924365997314,0.6607487797737122,0.9970249533653259,0.910853385925293," ",['-'],['-'],['-'],['-'],"[(22, 23, 24, 25), (12, 11, 13, 14, 15, 16, 17, 39, 10), (20, 21, 34, 33)]",['-'],"[(12, 11, 10, 39, 17, 14, 13)]",['-'],0.998,0.742,0.87,0.994,0.144,0.953,0.25 COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O,330.07,317.35874798858987,1.0400532586291498,7,3,109.36,3,331,10,7,0,18,0.16666666666666666,0,0,0.677,2.468,0.118,19.0,1.481,"[(4, 3, 5, 6, 21, 22, 2, 1), (1, 2, 22, 21, 19, 16, 8, 7, 6, 5, 3), (13, 12, 11, 10, 9, 15, 14)]",['-'],"[(6, 5, 3, 2, 22, 21, 23, 1, 0)]",['-'],0,0,0,0,-3.5601220348545866,2.181906492228995,2.369153537894967,238.11896705664793,354.1525242000825,7.353405348905419,5.054579786205902,-5.0524161627670585,-4.775873746826249,0.4812757670879364,0.4631699323654175,0.24442175030708313,0.002565443515777588,0.03805917501449585,0.15263068675994873,0.9860137579962611,0.3705542981624603,0.9242318272590637,0.9398857355117798,0.9715220332145691,0.00994035042822361,0.8852734565734863,97.56119183598645,-0.6734073324522913,2.175213454805915,0.9338089227676392,0.9919702410697937,0.1339937299489975,0.0972093865275383,0.5235918760299683,0.041468847543001175,3.7645455449819565e-05,0.9729750752449036,0.9696547985076904,0.000742008094675839,0.022644391283392906,3.906191921032587e-07,0.999336302280426,0.9805700182914734,5.393483306237854,1.2050795943625099,1.0981136799233893,3.676329004012403,4.451059446592376,4.022338411937104,0.07859008759260178,0.5051780343055725,0.5905323624610901,0.45270586013793945,0.4127771258354187,0.6146041750907898,0.7694907188415527,0.7253638505935669,0.4750097692012787,0.9891923069953918,0.6060000658035278,0.4065840542316437,0.12764516472816467,0.13548065721988678,0.11692464351654053,0.055769920349121094,0.8227492570877075,0.05415109544992447,0.2517741322517395,0.5904009938240051,0.9768654108047485,0.441498339176178,0.09694015979766846,0.9594297409057617,0.9934797286987305,0.9469144344329834,0.2500309348106384,0.9409140348434448,0.8204489350318909,0.39982500672340393,0.9992289543151855,0.9808900356292725," ","[(3,)]",['-'],['-'],['-'],"[(4, 3, 2, 22, 23, 21, 6, 5), (4, 3, 2, 1, 0, 22, 21, 6, 5), (3,), (3,), (3, 2, 1, 22, 23, 21, 6, 5), (5, 3, 4, 2, 22, 23, 21, 6), (3, 4, 2, 1, 0, 22, 21, 6, 5)]",['-'],"[(4, 3, 2, 22, 21, 6, 5)]",['-'],0.46,0.474,0.942,0.553,0.378,0.945,0.864 O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,538.09,521.816188328047,1.0311868662490062,10,6,181.8,3,331,10,10,0,36,0.08333333333333333,0,1,0.177,3.034,0.0,36.0,1.293,"[(5, 4, 3, 22, 21, 13, 12, 10, 9, 7, 6), (18, 17, 16, 15, 14, 20, 19)]","[(4, 5, 7, 8, 17, 18, 27, 28, 34, 35)]",['-'],['-'],1,0,1,1,-5.706326473008268,2.892410914034236,4.451115775203301,503.9453244359239,631.1188904868351,8.534919039779318,0.7428353785683477,-5.701167205631532,-4.829396749569304,0.6379636526107788,0.007175791542977095,0.47550058364868164,0.0001233816146850586,0.11875629425048828,0.9055101796984673,0.9987290736753494,0.8534730076789856,0.958082914352417,0.9783574342727661,0.9846381545066833,0.00014261287287808955,0.7810776829719543,96.4167737156794,-0.4866835638934076,4.112310247668984,0.9999557733535767,0.0046164230443537235,0.25681301951408386,1.7131884305854328e-05,0.05399858206510544,0.677547037601471,0.12552830576896667,0.9997183680534363,0.9999971389770508,2.840095021383604e-07,0.025416580960154533,3.170124820745142e-14,0.9999998807907104,0.9588443636894226,1.9594709396228054,2.1958810952111616,1.0262494703100797,4.21617086933254,4.55769426762976,4.300154584425024,0.05636725202202797,0.5280694365501404,0.9769071340560913,0.6009572148323059,0.5878392457962036,0.9786731600761414,0.6842524409294128,0.7921518683433533,0.001548953470773995,0.9947783946990967,0.8659124374389648,0.4289395213127136,0.004577547777444124,0.039871033281087875,0.009569146670401096,0.005168875679373741,0.9998611211776733,0.058403924107551575,0.739241898059845,0.986227810382843,0.998920202255249,0.9509069323539734,0.4614950120449066,0.9986233711242676,0.9999755620956421,0.9999172687530518,0.904845118522644,0.9995014667510986,0.9989294409751892,0.6126018762588501,0.9999994039535522,0.999643087387085," ","[(4,)]","[(9,)]",['-'],['-'],"[(5, 4, 6, 7, 8, 9, 22, 3), (4,), (3, 4, 5, 6, 7, 8, 9, 22)]",['-'],"[(5, 4, 3, 22, 9, 7, 6)]","[(9,), (9,), (9,)]",0.996,0.382,0.939,0.96,0.522,0.97,0.903 COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(OC)cc6)oc45)c3o2)cc1,566.12,556.4081587757615,1.017454526988977,10,4,159.8,5,331,10,10,0,36,0.1388888888888889,0,0,0.203,2.875,0.062,36.0,0.648,"[(15, 14, 16, 38, 39, 6, 7, 8, 10, 11, 13), (1, 2, 3, 4, 5, 40, 41)]",['-'],['-'],['-'],0,0,1,1,-6.068504625827336,3.241195750963157,4.685705853024796,324.09101817230794,478.7723405758632,6.708760549868803,0.3320217387277937,-5.106919933238285,-4.801514548632098,0.06741084158420563,0.31260356307029724,0.745621383190155,0.015468835830688477,0.10295212268829346,0.7911102920770645,0.9677555374801159,0.8915191888809204,0.9655981659889221,0.9301574230194092,0.9922904372215271,0.000603394175413996,0.9380007982254028,98.26602256916762,-0.15649025150448562,0.9322643127437666,0.9999837875366211,0.30195996165275574,0.3397524058818817,3.5736078984882624e-07,0.6532514095306396,0.9993280172348022,0.9986151456832886,0.9999984502792358,0.9999970197677612,0.007059208117425442,0.22274406254291534,9.777312423228657e-13,1.0,0.9375957250595093,1.0428254457558879,1.7469506959124828,1.29545905715307,4.609037616394698,5.439860291986339,5.114522878701935,0.0534697063267231,0.4022899568080902,0.9991242289543152,0.8614122271537781,0.4681355059146881,0.9523499608039856,0.23494283854961395,0.897121787071228,0.00034854511613957584,0.9505032896995544,0.9595338106155396,0.44945546984672546,0.007313210982829332,0.05554204806685448,0.10596874356269836,0.08773772418498993,0.9986788630485535,0.2688189744949341,0.6633397936820984,0.9123581051826477,0.9986201524734497,0.7990301847457886,0.5594469308853149,0.8303632140159607,0.984219491481781,0.4803154766559601,0.3883442282676697,0.9754852056503296,0.82639479637146,0.8207142949104309,0.9994823932647705,0.9724200963973999," ","[(11,)]","[(10,)]",['-'],['-'],"[(12, 11, 13, 14, 15, 16, 38, 10), (11,), (15, 14, 16, 17, 18, 19), (10, 11, 12, 13, 14, 15, 16, 38)]",['-'],"[(12, 11, 10, 38, 16, 17, 18, 20, 21, 22, 23, 37, 14, 13), (12, 11, 10, 38, 16, 14, 13)]","[(10,), (10,), (10,)]",0.996,0.728,0.885,0.998,0.421,0.974,0.955 COc1cc(-c2cc(=O)c3cc(OC)c(O)cc3o2)ccc1O,314.08,308.56852103709934,1.0178614427174117,6,2,89.13,3,331,10,6,0,18,0.16666666666666666,0,0,0.772,2.217,0.118,18.0,0.87,"[(15, 14, 16, 17, 9, 10, 11, 12), (12, 11, 10, 9, 7, 6, 5, 18, 17, 16, 14), (1, 2, 3, 4, 19, 20, 21)]",['-'],"[(17, 9, 10, 11, 14, 16, 15, 12, 13)]",['-'],0,0,0,0,-4.286103951823116,2.185465275318978,2.0574805204312074,236.6618650055272,355.22191269258303,7.077071648724311,3.119708567750856,-5.039862033043033,-4.742373779354498,0.06420404464006424,0.4020541310310364,0.1940019726753235,0.027432024478912354,0.3182910084724426,0.36147063970565796,0.9849569331854582,0.9982929825782776,0.9999381303787231,0.9975401163101196,0.9807195067405701,0.0006657178164459765,0.9404977560043335,95.34742368462688,-0.4871495974612867,5.75281901586561,0.993719220161438,0.6275554895401001,0.9650453925132751,0.9719775915145874,0.0745563730597496,0.9802800416946411,0.21058732271194458,0.998839795589447,0.9787702560424805,0.007734041195362806,0.26736482977867126,0.0030861219856888056,0.9968331456184387,0.2593976855278015,4.211346313817513,2.086034145156331,0.996392754746197,3.482483074765973,4.230889748149193,3.7709981295717587,0.08271826058626175,0.440850168466568,0.7145973443984985,0.6243600249290466,0.45342591404914856,0.7654004693031311,0.5244051814079285,0.7770366668701172,0.3403969705104828,0.987648606300354,0.7484806776046753,0.404610812664032,0.1657804399728775,0.10766948759555817,0.2265530526638031,0.1464151293039322,0.9512743353843689,0.1088309958577156,0.2593775987625122,0.6239619255065918,0.9867910146713257,0.7109987735748291,0.3208092451095581,0.789042592048645,0.8707045316696167,0.6324722170829773,0.21730226278305054,0.9638314843177795,0.87953120470047,0.8531225323677063,0.9897826910018921,0.9812223315238953," ",['-'],['-'],['-'],['-'],"[(15, 14, 11, 12, 13, 10, 9, 17, 16), (3,), (3, 2, 1, 21, 22, 20, 19, 4), (14, 15, 11, 12, 13, 10, 9, 17, 16)]",['-'],"[(15, 14, 11, 10, 9, 17, 16)]",['-'],0.559,0.835,0.998,0.772,0.478,0.95,0.424 O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,534.14,491.3550735929079,1.087075373200562,13,9,230.74,3,331,10,13,0,30,0.1,8,1,0.194,4.717,0.4,117.857,1.547,"[(24, 23, 13, 12, 11, 3, 2, 1, 37, 35, 25), (8, 7, 6, 5, 4, 10, 9)]",['-'],['-'],['-'],1,0,1,1,-2.8760691461257877,0.6857677435848049,0.5073410636129394,242.36350230146303,385.5636861637529,4.968953362728707,3.699213226596486,-6.343324598587719,-5.099001711021128,0.9999686479568481,3.7440483424688864e-07,0.8724714517593384,0.19369739294052124,0.36764752864837646,0.9006569162011147,0.9827144257724285,0.9574098587036133,0.9949748516082764,0.003805683460086584,0.005799069534987211,0.0021298727951943874,0.5676018595695496,84.18901449971668,0.02754480679052614,13.43941428999431,0.0004255868843756616,6.769812443963019e-08,1.974112819880247e-05,8.208251855990056e-09,6.136389856692404e-05,6.751957698725164e-05,3.733230869329418e-06,3.3924911768679067e-09,0.07461867481470108,9.311747817264404e-07,0.819907009601593,1.0719794356231463e-24,0.9992318153381348,0.5624759197235107,2.251006474145874,7.224553872555022,0.36290530727249437,2.847177856733471,4.361602022345681,3.5125115142371994,0.012315782718360424,0.10167556256055832,0.8041214942932129,0.6931508779525757,0.023491550236940384,0.13819921016693115,0.990829586982727,0.11929633468389511,6.896096238051541e-06,0.748304009437561,0.028831182047724724,0.6235279440879822,0.0017213040264323354,0.8384788036346436,0.093435138463974,0.4727199375629425,0.8841529488563538,0.15807603299617767,0.3878987431526184,0.465523362159729,0.7653774619102478,0.563188374042511,0.26929953694343567,0.6579225063323975,0.990856945514679,0.9580056667327881,0.03189549222588539,0.7343312501907349,0.6299822330474854,0.02904568612575531,0.9551933407783508,0.877122163772583," ","[(14, 15, 16), (23,)]",['-'],['-'],['-'],"[(24, 23, 25, 35, 36, 37, 12, 13), (23,), (13, 23, 24, 25, 35, 36, 37, 12)]","[(14,), (18, 17, 16), (13, 14)]","[(8, 7, 6, 5, 4, 10, 9)]",['-'],0.626,0.116,0.715,0.815,0.082,0.343,0.356 COc1c(C)c(O)c(C)c2oc(-c3ccccc3)cc(=O)c12,296.1,308.28405235797567,0.960477837679947,4,1,59.67,2,331,10,4,0,18,0.1111111111111111,0,1,0.781,2.358,0.167,18.0,1.263,"[(6, 5, 7, 9, 10, 11, 18, 19, 21, 2, 3)]",['-'],['-'],['-'],0,1,0,0,-5.043394669853253,3.172284558501058,3.5398423674215493,173.6699361009792,328.5120954392627,8.647386349263341,4.786149073214672,-4.877341716072728,-4.70849407981942,0.2559453547000885,0.9779311418533325,0.015652749687433243,0.0015343427658081055,0.09017115831375122,0.1896204948425293,0.34653782844543457,0.9827563762664795,0.9775643944740295,0.6641313433647156,0.9972336888313293,0.5603451132774353,0.9712247252464294,98.51293878710288,-0.01714501815106862,1.1099076760123179,0.997345507144928,0.9923402070999146,0.9955666661262512,0.940605103969574,0.8686475157737732,0.986786961555481,0.2797427475452423,0.9896620512008667,0.4996158480644226,0.9364231824874878,0.9984486103057861,0.01786831021308899,0.9578893780708313,0.5219653844833374,6.203636265074362,0.7270047687764313,1.4890822406289765,4.110443955148545,5.07868452027377,4.626586941131697,0.09022606164216995,0.4850006401538849,0.7287179827690125,0.4790550172328949,0.5371392965316772,0.5166362524032593,0.7185294032096863,0.7560936212539673,0.34625330567359924,0.9833109378814697,0.8337537050247192,0.5411032438278198,0.22499723732471466,0.12510719895362854,0.28171586990356445,0.07532791048288345,0.6038776636123657,0.061424288898706436,0.16836664080619812,0.4098456799983978,0.97748863697052,0.2781466841697693,0.10851128399372101,0.83380126953125,0.8504311442375183,0.14741651713848114,0.5673986673355103,0.8673961162567139,0.5821672081947327,0.7912436127662659,0.9967696666717529,0.9759438037872314," ",['-'],['-'],['-'],['-'],"[(6, 5, 3, 2, 1, 0, 21, 9, 7)]",['-'],"[(6, 5, 3, 2, 21, 9, 7)]",['-'],0.473,0.584,0.853,0.78,0.31,0.798,0.319 COc1ccc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(OC)cc3o2)cc1,592.18,552.0332562159704,1.0727252268445275,14,6,206.97,8,331,10,14,0,30,0.26666666666666666,9,1,0.188,4.496,0.464,111.61,1.562,"[(35, 34, 37, 38, 39, 6, 7, 8, 10, 11, 33), (1, 2, 3, 4, 5, 40, 41)]",['-'],['-'],['-'],1,0,1,1,-2.713918729272222,1.7969892560239367,1.3984869190454279,135.69369272826953,278.3910512342835,5.7941362443711455,5.9650064780346455,-5.83832645707397,-5.042305104955591,0.9491158723831177,0.0029270921368151903,0.5999336242675781,0.8720168620347977,0.15490937232971191,0.9327475801110268,0.9722691178321838,0.9999328851699829,0.9999959468841553,0.7558587193489075,0.1481958031654358,0.00030998868169263005,0.1651669144630432,82.31813910435451,-0.3520460117206172,18.30151265350294,1.2003613846900407e-05,0.046911824494600296,2.7616256375040393e-06,0.0003472860553301871,1.2848401809151255e-07,0.0006325677968561649,9.320653049371685e-08,2.1024707166361623e-06,0.045003850013017654,7.825174463960138e-08,0.00025470583932474256,7.736566502468652e-18,0.9999929666519165,0.017503397539258003,1.6224494697869618,3.623864353026741,0.3723667194848974,3.155106877253083,4.708157077844584,3.904939064535316,0.041630327701568604,0.0934307873249054,0.9627909660339355,0.9109554290771484,0.008156565017998219,0.08975386619567871,0.9640589952468872,0.1767779290676117,5.416140993474983e-06,0.1777566820383072,0.008957413956522942,0.48441198468208313,0.0035201169084757566,0.9259260892868042,0.17720234394073486,0.7055501937866211,0.23672612011432648,0.15598979592323303,0.14739760756492615,0.31281954050064087,0.8909666538238525,0.479981392621994,0.15079791843891144,0.18473422527313232,0.7427589893341064,0.08807852864265442,0.0013486383249983191,0.25198453664779663,0.1457562893629074,0.05733658745884895,0.3044940233230591,0.3106578290462494," ","[(13, 14, 15)]",['-'],['-'],['-'],"[(13,)]","[(13,), (22, 21, 20)]",['-'],['-'],0.625,0.319,0.922,0.673,0.04,0.03,0.175 O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12,538.09,521.816188328047,1.0311868662490062,10,6,181.8,3,331,10,10,0,36,0.08333333333333333,0,0,0.177,3.038,0.0,36.0,1.234,"[(12, 11, 10, 29, 28, 20, 19, 17, 16, 14, 13), (8, 7, 6, 5, 4, 30, 9)]","[(7, 8, 11, 12, 14, 15, 24, 25, 34, 35)]",['-'],['-'],1,0,1,1,-5.48165828201682,2.944661349511302,4.624459015694429,493.09005156656514,592.2488400811346,8.492283227610683,0.2205054704764393,-5.458122223789278,-4.799420244612093,0.7649757266044617,0.0005457435618154705,0.6126751899719238,0.0002276301383972168,0.6715191602706909,0.9834288358688354,0.9993648009258322,0.8518773913383484,0.9789491295814514,0.9665960669517517,0.9270786643028259,0.00013468907854985446,0.9247626662254333,96.57766636446141,-0.4625742975983387,2.8389974567572733,1.0,0.18093940615653992,0.03607500344514847,1.63924710250285e-07,0.0022621341049671173,0.09569521248340607,0.98732590675354,0.9998667240142822,0.9999920129776001,1.0129440397577127e-06,0.021902678534388542,9.659196457002112e-14,0.9999967813491821,0.9138955473899841,1.960455466795326,2.064969308326557,1.1150407250875862,4.320340488868396,4.6576094304960485,4.375665749489397,0.042828358709812164,0.4701003134250641,0.9778433442115784,0.7903192639350891,0.669266402721405,0.9875726699829102,0.6234657168388367,0.8413083553314209,0.0013997863279655576,0.9962677359580994,0.9063118100166321,0.4552338123321533,0.0027347069699317217,0.042861055582761765,0.01593257486820221,0.009223978966474533,0.9999111890792847,0.12589997053146362,0.775321900844574,0.9815803170204163,0.9995957016944885,0.9235454797744751,0.5833418965339661,0.9919405579566956,0.9998928308486938,0.9980081915855408,0.9489381909370422,0.9997548460960388,0.9963287711143494,0.8704391121864319,0.9999986886978149,0.9996263980865479," ","[(7,)]","[(16,)]",['-'],['-'],"[(12, 11, 13, 14, 15, 16, 29, 10), (11,), (8, 7, 9, 10, 11, 12), (10, 11, 12, 13, 14, 15, 16, 29)]",['-'],"[(8, 7, 6, 5, 4, 30, 9)]","[(16,), (16,), (16,)]",0.998,0.514,0.983,0.982,0.585,0.961,0.926 O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,270.05,265.1863236378943,1.0183406002820377,5,3,90.9,1,331,10,5,0,18,0.05555555555555555,0,0,0.632,2.253,0.0,17.0,1.358,"[(15, 14, 13, 12, 11, 3, 2, 1, 19, 17, 16), (8, 7, 6, 5, 4, 10, 9)]",['-'],['-'],['-'],0,0,0,0,-4.215993401631545,2.5671148750303963,2.9809175375911305,323.25381811256483,426.5554933600766,8.4038596193146,3.661288100746918,-5.1286031553599045,-4.758828720865556,0.6287415027618408,0.0037263594567775726,0.3122628331184387,0.0016838312149047852,0.5654967129230499,0.8368304520845413,0.9852731991559267,0.8885133266448975,0.9732027649879456,0.8922674655914307,0.6077775359153748,0.013497641310095787,0.6565567851066589,96.53471677039283,-0.4627748350607317,3.858460957260961,0.9999246597290039,0.46986648440361023,0.11237942427396774,7.037214527372271e-05,0.0021280248183757067,0.673407793045044,0.9574571847915649,0.9997212290763855,0.9998706579208374,0.00020893388136755675,0.11237454414367676,1.2758424361436482e-07,0.9994816184043884,0.6931218504905701,5.939475205605651,1.2027818667795227,1.3076110473559663,3.692250122606094,4.353479005425129,3.9865912505335768,0.09978223592042923,0.545205295085907,0.7429012060165405,0.6175632476806641,0.5203138589859009,0.8822181224822998,0.6451802849769592,0.7933515906333923,0.3707398772239685,0.9980862140655518,0.7773489356040955,0.4350629150867462,0.06059657782316208,0.06782431900501251,0.04318244755268097,0.021411318331956863,0.9872313141822815,0.04529271647334099,0.32269686460494995,0.8546743988990784,0.9915518760681152,0.8690921068191528,0.3126795291900635,0.9717292189598083,0.9991804957389832,0.9956516623497009,0.858944833278656,0.9959844350814819,0.9926013350486755,0.5595840215682983,0.999733030796051,0.9948286414146423," ","[(14,)]",['-'],['-'],['-'],"[(15, 14, 16, 17, 18, 19, 12, 13), (14,), (13, 14, 15, 16, 17, 18, 19, 12)]",['-'],"[(8, 7, 6, 5, 4, 10, 9)]",['-'],0.729,0.993,0.938,0.646,0.782,0.926,0.9 O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,446.08,410.5106787944976,1.0866465186970409,11,6,187.12,4,331,10,11,0,25,0.16,5,0,0.32,3.874,0.238,88.0,1.728,"[(6, 7, 25, 24, 23, 15, 14, 12, 11, 9, 8), (20, 19, 18, 17, 16, 22, 21)]",['-'],['-'],['-'],1,0,1,0,-3.2906175828813122,1.401033429358609,1.126266960133637,252.96061773699074,341.4660665664269,4.560279358178381,3.735598471293019,-6.5406018056481745,-5.106079105219432,0.9999768733978271,5.981578254932174e-08,0.5109781622886658,0.09088891744613647,0.18683648109436035,0.5965100824832916,0.9533455669879913,0.1610863208770752,0.6638315320014954,0.03405344858765602,0.004060868639498949,0.00025851462851278484,0.8632423877716064,83.82891901998487,-0.03136844216493001,13.556876973611686,0.03279852122068405,7.0209448495006654e-06,0.0003432345692999661,2.6869125235862157e-07,4.185454599792138e-05,0.17090384662151337,0.004933158867061138,0.008561737835407257,0.28434646129608154,9.507824870524928e-06,0.09691513329744339,2.42025397466711e-16,0.8526737689971924,0.007045207545161247,1.7757189321328402,3.440565827484752,0.25007293397351593,2.88818199701265,4.2251307213771385,3.385417518318671,0.012661945074796677,0.06891155242919922,0.9708049297332764,0.5951360464096069,0.09227529168128967,0.1391768455505371,0.9586914777755737,0.05824927240610123,0.00020482127729337662,0.8559269309043884,0.09481288492679596,0.3847332298755646,0.002064633881673217,0.4551447927951813,0.050721846520900726,0.37881332635879517,0.889997661113739,0.11275263130664825,0.1992417573928833,0.33383089303970337,0.5440976619720459,0.0023218311835080385,0.00036693672882393,0.5496479868888855,0.7044105529785156,0.0490504689514637,0.08777467161417007,0.7242869734764099,0.006390694063156843,0.0004627782036550343,0.34701013565063477,0.9081788063049316," ","[(3, 4, 5)]",['-'],['-'],['-'],"[(5,), (10, 9, 8, 7, 6, 5, 25, 24, 11)]","[(3,), (27, 26, 5)]","[(10, 9, 8, 7, 25, 24, 11)]",['-'],0.469,0.459,0.965,0.885,0.283,0.673,0.392 O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,432.11,404.3569107907488,1.068635130174919,10,6,170.05,4,331,10,10,0,24,0.16666666666666666,5,0,0.331,3.804,0.286,84.259,1.934,"[(15, 14, 13, 12, 11, 3, 2, 1, 30, 28, 27), (8, 7, 6, 5, 4, 10, 9)]",['-'],['-'],['-'],0,0,1,0,-3.5184972614009236,1.451042320723861,1.2129051324704647,230.43070019859817,342.515036875506,6.890183604060812,4.710984364759628,-6.360425715324741,-5.018827910243435,0.9945975542068481,0.00017578864935785532,0.39117932319641113,0.46543705463409424,0.36874693632125854,0.9900344265624881,0.9935492817312479,0.9993489384651184,0.9999129772186279,0.4995800852775574,0.006273412611335516,0.0035493404138833284,0.264080673456192,83.75094953622794,-0.0471443134977655,14.27875160777442,0.0011225866619497538,4.771804015035741e-05,6.854931598354597e-06,9.908238780553802e-07,6.05518698648666e-06,0.0002293579454999417,0.0001721235748846084,0.0009516067802906036,0.0372869148850441,8.429521471953194e-07,0.0032462349627166986,1.5521416860781004e-16,0.7256877422332764,0.003633736399933696,3.213788555195523,3.4543333890918153,0.47511776597396915,2.9769016453108246,4.313864275536983,3.564615975710361,0.027745582163333893,0.1353510320186615,0.9772046208381653,0.9099484086036682,0.047002654522657394,0.10694795101881027,0.9892330169677734,0.47157415747642517,2.9102835469529964e-05,0.6316242218017578,0.03589234501123428,0.6375996470451355,0.003122981870546937,0.7668103575706482,0.1248001977801323,0.3465985953807831,0.9583267569541931,0.07787969708442688,0.3255639970302582,0.5950515270233154,0.7679934501647949,0.689016580581665,0.13851885497570038,0.9030107855796814,0.9945907592773438,0.882114589214325,0.011183935217559338,0.8261393904685974,0.17275899648666382,0.024568215012550354,0.9286038875579834,0.8133515119552612," ","[(16, 17, 18)]",['-'],['-'],['-'],"[(16,), (29, 28, 27, 14, 15, 16, 13, 12, 30)]","[(16,), (20, 19, 18)]","[(8, 7, 6, 5, 4, 10, 9)]",['-'],0.644,0.351,0.975,0.856,0.27,0.445,0.578 O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,270.05,265.1863236378943,1.0183406002820377,5,3,90.9,1,331,10,5,0,18,0.05555555555555555,0,0,0.591,2.249,0.0,17.0,1.265,"[(14, 13, 12, 11, 19, 17, 15, 16), (14, 13, 12, 11, 10, 3, 2, 1, 19, 17, 15)]",['-'],"[(11, 12, 13, 15, 17, 19, 18, 16)]","[(11, 12, 13, 15, 17, 19, 18, 16)]",0,0,0,0,-4.0366109753097295,2.5387424384325583,2.6321067864834493,251.2438549468422,379.36835557627126,7.060300764634026,2.7583117870281324,-4.773967435259942,-4.748392326442067,0.729015588760376,0.29322582483291626,0.06283313781023026,0.010741770267486572,0.43673574924468994,0.923287883400917,0.9723292551934719,0.8842500448226929,0.9790568351745605,0.919743001461029,0.8360961079597473,0.09873797744512558,0.9618929624557495,98.81487287449622,-0.5416702358393084,0.5646397490074773,0.9997515082359314,0.010705285705626011,0.0047649177722632885,2.130638449671096e-06,7.086920959409326e-05,0.706619381904602,0.0001688757911324501,0.9472889304161072,0.9981385469436646,4.84816200696514e-06,0.021432025358080864,2.6672775099711998e-11,0.9988344311714172,0.32215094566345215,9.403964455283623,1.2301233385947588,1.1328449728337857,3.859429522863201,4.801427927447466,4.468616380034027,0.09733005613088608,0.6955229640007019,0.8941602110862732,0.6571531891822815,0.4516143202781677,0.7985814213752747,0.9796374440193176,0.6357524991035461,0.4254973828792572,0.9944157600402832,0.5974989533424377,0.4151507318019867,0.010688643902540207,0.3080332279205322,0.053262971341609955,0.014823262579739094,0.9771086573600769,0.009599427692592144,0.7592346668243408,0.3875027894973755,0.9726701378822327,0.2507428824901581,0.17491716146469116,0.5645292401313782,0.6612898111343384,0.4125758707523346,0.4563060998916626,0.9326271414756775,0.08147194236516953,0.7917094826698303,0.9893348813056946,0.7270832657814026," ","[(13,)]",['-'],"[(13, 14, 15, 16, 17, 18)]",['-'],"[(14, 13, 15, 16, 17, 19, 11, 12), (14, 13, 15, 17, 18, 19, 11, 12), (13,), (14, 13, 15, 16), (12, 13, 14, 15, 16, 17, 19, 11), (12, 13, 14, 15, 16, 17, 19, 11), (12, 13, 14, 15, 17, 18, 19, 11)]",['-'],"[(14, 13, 15, 16, 17, 19, 11, 12), (14, 13, 12, 11, 19, 17, 15)]",['-'],0.804,0.9,0.777,0.584,0.808,0.965,0.935 COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,460.1,427.80666401835504,1.075485818005536,11,5,176.12,5,331,10,11,0,25,0.2,5,0,0.266,3.932,0.273,87.286,1.658,"[(24, 23, 22, 10, 9, 8, 25, 26), (7, 8, 9, 10, 11, 12, 19, 20, 22, 23, 25)]",['-'],"[(9, 10, 22, 23, 25, 8, 26, 24), (22, 10, 9, 8, 25, 23, 26, 7, 6)]","[(9, 10, 22, 23, 25, 8, 26, 24)]",0,0,1,0,-2.987061462003263,1.513773128726138,1.1561253945200929,186.8186772166005,309.55535988115173,5.249667639516428,5.278956572325737,-6.3662834096626195,-5.37537137050709,0.9747359752655029,0.03219589963555336,0.2740843594074249,0.010755419731140137,0.14641010761260986,0.9256742373108864,0.9827810432761908,0.9498515129089355,0.9828726649284363,0.8694965839385986,0.8554907441139221,0.005022333934903145,0.8194946646690369,94.90376323382685,-0.12110747602038419,4.09710347333047,0.005659875925630331,3.236144402762875e-05,0.00015614782751072198,3.6677796355633063e-09,7.414422498186468e-07,0.03894544392824173,2.3301216060644947e-05,0.0005285937222652137,0.0006220822688192129,6.460311124101281e-05,0.8508427143096924,2.4298842098817994e-16,0.2233176976442337,0.002898075617849827,2.286274865271191,3.257434884621501,0.6173119894700978,3.3310952530963993,4.877218739057807,4.228802660656469,0.03188777714967728,0.2706346809864044,0.9729906916618347,0.6834971904754639,0.11797880381345749,0.20698541402816772,0.943223237991333,0.10142038017511368,0.00045769644202664495,0.7977594137191772,0.06940639764070511,0.43486911058425903,0.012263573706150055,0.30022209882736206,0.18303820490837097,0.5126346945762634,0.847076952457428,0.1167888268828392,0.20717328786849976,0.2718997895717621,0.5168079733848572,0.004673799034208059,0.0015456444816663861,0.1256466507911682,0.09477314352989197,0.002081258688122034,5.4530690249521285e-05,0.07473615556955338,0.003125530667603016,0.011516321450471878,0.06247619539499283,0.19276240468025208," ","[(4, 5, 6), (23,)]",['-'],['-'],['-'],"[(6,), (24, 23, 25, 26, 8, 9, 10, 22), (24, 23, 25, 8, 7, 6, 9, 10, 22), (26, 25, 8, 7, 6, 9, 10, 22, 23), (23,), (24, 23, 25, 26), (9,), (8, 25, 26, 23, 24, 22, 10, 9), (8, 25, 26, 23, 24, 22, 10, 9)]","[(4,), (28, 27, 6)]","[(24, 23, 25, 26, 8, 9, 10, 22), (24, 23, 22, 10, 9, 8, 25)]",['-'],0.575,0.294,0.855,0.86,0.098,0.807,0.429 O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,254.06,256.3960966864038,0.9908887197714985,4,2,70.67,1,331,10,4,0,18,0.05555555555555555,0,0,0.7,2.096,0.0,16.0,1.226,"[(14, 13, 12, 11, 10, 3, 2, 1, 18, 16, 15)]",['-'],['-'],['-'],0,1,0,0,-4.886182617627982,3.44561003454112,3.599985314456729,265.03793679646776,390.04457499147236,8.901531327692185,3.382385270505703,-4.979504533366593,-4.768163545914252,0.2043738216161728,0.2567858099937439,0.36607906222343445,0.002245604991912842,0.1550573706626892,0.8390728384256363,0.9407633170485497,0.6435203552246094,0.931948184967041,0.9047264456748962,0.8571679592132568,0.27709296345710754,0.8079348206520081,97.75256446736891,-0.16784797599858325,1.1806054345709702,0.9999904632568359,0.9036090970039368,0.3117460310459137,0.00034980991040356457,0.0035493471659719944,0.9214990139007568,0.9732131958007812,0.9981604218482971,0.9952334761619568,0.01061411015689373,0.6144629120826721,3.0525916372425854e-05,0.9846817255020142,0.635055422782898,4.66685260658982,0.9665614495816941,1.2688833894455196,4.063104053608337,4.8799984201176665,4.475714411058388,0.10535193234682083,0.547278642654419,0.8722711205482483,0.6280561685562134,0.539097785949707,0.8421276807785034,0.5978633761405945,0.7893007397651672,0.37349745631217957,0.9962537288665771,0.7805131673812866,0.467170774936676,0.0715617910027504,0.06295880675315857,0.07680607587099075,0.034360192716121674,0.9655386209487915,0.04571842402219772,0.27732864022254944,0.693690836429596,0.9849091172218323,0.6712764501571655,0.3283270001411438,0.7182933688163757,0.973146915435791,0.5691289305686951,0.7910264134407043,0.9684609174728394,0.8195708990097046,0.7019133567810059,0.9956425428390503,0.879273533821106," ","[(13,)]",['-'],['-'],['-'],"[(14, 13, 15, 16, 17, 18, 11, 12), (13,), (12, 13, 14, 15, 16, 17, 18, 11)]",['-'],"[(14, 13, 12, 11, 18, 16, 15)]",['-'],0.538,0.961,0.756,0.648,0.793,0.937,0.91 COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC)cc4)cc(=O)c3c(O)c2OC)[C@H](O)[C@@H](O)[C@@H]1O,504.13,471.1888614175602,1.069910690340466,12,4,174.35,7,331,10,12,0,25,0.28,5,0,0.344,3.953,0.333,89.438,1.513,"[(26, 25, 24, 10, 9, 8, 27, 28), (7, 8, 9, 10, 11, 12, 21, 22, 24, 25, 27), (17, 16, 15, 14, 13, 20, 19)]",['-'],"[(10, 9, 8, 27, 25, 24, 26, 28, 29)]",['-'],1,0,1,1,-3.3730264180352343,1.8523830114333348,1.5522946133105462,181.50310748651216,294.18653776302114,6.440137240827453,5.067828686741822,-5.987792171434512,-5.289593578091761,0.5762782692909241,0.05416696518659592,0.4499904215335846,0.3895547389984131,0.24663293361663818,0.7590958327054977,0.990448092110455,0.9923030138015747,0.9995118379592896,0.6860570907592773,0.7591959834098816,0.0042991796508431435,0.6348644495010376,91.50967230884396,-0.10669167627731088,8.711951405824863,1.707186493149493e-05,0.0004331621457822621,0.0003435795952100307,2.1463837640567363e-07,4.773135060531786e-06,0.07176456600427628,0.00010914287850027904,0.010941542685031891,0.00305214268155396,0.003257294651120901,0.08866921067237854,3.8431120955635006e-16,0.9994034767150879,0.12336329370737076,2.0672961635715033,2.736145802350717,0.5606047483125549,3.3787609648019195,4.823903120617032,4.145242021517863,0.03684812784194946,0.23658551275730133,0.9766130447387695,0.7423893809318542,0.09855363517999649,0.21011243760585785,0.8922237157821655,0.15897680819034576,0.0006445941980928183,0.7756182551383972,0.1773575097322464,0.38725095987319946,0.022649342194199562,0.31025972962379456,0.27328062057495117,0.6443274021148682,0.6518016457557678,0.21536067128181458,0.1845674365758896,0.3291628658771515,0.8022670149803162,0.007642481010407209,0.0011967414757236838,0.1945011019706726,0.0875774398446083,0.0008861164096742868,1.2531980246421881e-05,0.037893146276474,0.009324273094534874,0.008634903468191624,0.04797881469130516,0.5120232105255127," ","[(4, 5, 6)]",['-'],['-'],['-'],"[(6,), (26, 25, 27, 8, 7, 6, 9, 10, 24), (26, 25, 27, 28, 29, 8, 9, 10, 24), (8,), (8, 27, 28, 25, 26, 24, 10, 9), (25, 26, 27, 28, 29, 8, 9, 10, 24)]","[(4,), (31, 30, 6)]","[(26, 25, 24, 10, 9, 8, 27)]",['-'],0.563,0.425,0.923,0.904,0.089,0.364,0.352 COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,490.11,453.89287619370276,1.0797922278710568,12,5,185.35,6,331,10,12,0,25,0.24,5,0,0.322,3.911,0.304,90.0,1.57,"[(12, 11, 10, 31, 30, 16, 13, 14), (14, 13, 11, 10, 8, 7, 6, 32, 31, 30, 16), (1, 2, 3, 4, 5, 33, 34)]",['-'],"[(31, 30, 16, 13, 11, 10, 12, 14, 15)]",['-'],0,0,1,0,-2.7731717034897723,1.8943867382403394,1.678778344750941,170.66228044052872,284.72860329196743,4.366676773591366,4.358120228377915,-6.059796824858054,-5.418124940206142,0.9993517994880676,2.889189636334777e-05,0.5309680104255676,0.3574180603027344,0.05757170915603638,0.1555774211883545,0.81549471616745,0.41106605529785156,0.9583516120910645,0.27098697423934937,0.03814928978681564,0.00011323416401864961,0.9820776581764221,85.50297638307939,-0.4718596961147452,12.43404450615374,9.955190307664452e-07,6.834096711827442e-05,3.316427410027245e-06,0.000748893478885293,1.295719471272605e-06,0.0018298475770279765,1.1451010095697711e-06,1.1261980944254901e-05,0.0004521895607467741,2.946259337477386e-05,3.913552063750103e-06,3.592288752162116e-15,0.9972463846206665,0.15210069715976715,1.4073047844772772,3.472197658947028,0.18613303272047332,2.97506740892923,4.303294716431,3.5262123809708164,0.02514469437301159,0.06304709613323212,0.9857220649719238,0.637805163860321,0.06401383131742477,0.1471884697675705,0.8411903977394104,0.2793142795562744,0.0004211141786072403,0.6654770970344543,0.14234596490859985,0.5275563597679138,0.009106908924877644,0.6866453289985657,0.21549038589000702,0.6665588617324829,0.9417676329612732,0.07097436487674713,0.0334186851978302,0.11999853700399399,0.7807420492172241,0.004319318104535341,0.0007356888381764293,0.3199310302734375,0.21227586269378662,0.001449431525543332,0.002775355475023389,0.06211728975176811,0.000615701253991574,0.015154948458075523,0.037099674344062805,0.4507928788661957," ","[(18, 19, 20)]",['-'],['-'],['-'],"[(18,), (12, 11, 13, 16, 17, 18, 30, 31, 10), (12, 11, 13, 14, 15, 16, 30, 31, 10), (16,), (10, 11, 12, 13, 14, 16, 30, 31), (11, 12, 13, 14, 15, 16, 30, 31, 10)]","[(18,), (25, 24, 20)]","[(12, 11, 10, 31, 30, 16, 13)]",['-'],0.361,0.46,0.92,0.911,0.086,0.885,0.302 COc1c(O)ccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1,346.07,326.1489749400803,1.0610795268131061,8,4,129.59,3,331,10,8,0,18,0.16666666666666666,0,0,0.532,2.81,0.118,20.0,1.789,"[(4, 3, 2, 9, 7, 8, 6, 5), (4, 3, 5, 6, 7, 9, 2, 1), (19, 18, 20, 23, 24, 10, 11, 12, 14, 15, 17), (1, 2, 3, 5, 6, 7, 9)]",['-'],"[(6, 7, 9, 2, 3, 5, 4, 1, 0)]",['-'],0,0,0,0,-2.921744893476584,1.9353902766623692,1.6755487906674642,220.50753527410097,310.2835680909698,6.512562193042851,5.543806136226814,-5.162398317920367,-4.813937519017049,0.32364827394485474,0.03741122782230377,0.4672893285751343,0.007614850997924805,0.20657169818878174,0.5559046864509583,0.9545149505138397,0.8706964254379272,0.9712792038917542,0.7292376160621643,0.5870731472969055,0.042741917073726654,0.9789977669715881,96.46235355363524,-0.5568019494810239,3.8552180655688737,0.9999825954437256,0.8694353699684143,0.21547825634479523,0.0004523661045823246,0.04104643315076828,0.9998186230659485,0.06853408366441727,0.9999467134475708,0.4631313979625702,0.0007755769183859229,0.17889446020126343,4.636307949112961e-06,0.009879836812615395,0.45257022976875305,3.846718036113444,1.755329775226589,1.122033788271932,3.6206584885215727,4.473968749611325,3.847430666985221,0.025627432391047478,0.43105968832969666,0.3815167546272278,0.6160330176353455,0.4437648355960846,0.5968180298805237,0.7162084579467773,0.5458127856254578,0.08552749454975128,0.9853928685188293,0.922598123550415,0.3938874900341034,0.07186831533908844,0.13882917165756226,0.1716519445180893,0.22321701049804688,0.7849026918411255,0.2144121527671814,0.4774813950061798,0.6551064252853394,0.9951915740966797,0.16169090569019318,0.052804697304964066,0.1641714870929718,0.5337024927139282,0.05955352261662483,0.16905274987220764,0.9126384258270264,0.317611962556839,0.8735058903694153,0.9978333115577698,0.9235759973526001," ","[(3,)]",['-'],['-'],['-'],"[(4, 3, 2, 9, 7, 8, 6, 5), (16, 15, 17, 18, 19, 20, 23, 14), (16, 15, 14, 23, 20, 21, 22, 18, 17), (8, 7, 9, 2, 1, 0, 3, 5, 6), (4, 3, 2, 1, 0, 9, 7, 6, 5), (3,), (4, 3, 2, 9, 7, 8), (9,), (5, 3, 4, 2, 1, 9, 7, 6), (2, 3, 4, 5, 6, 7, 8, 9), (14, 15, 16, 17, 18, 19, 20, 23), (3, 4, 2, 1, 0, 9, 7, 6, 5), (15, 16, 14, 23, 20, 21, 22, 18, 17)]",['-'],"[(4, 3, 2, 9, 7, 8, 6, 5), (4, 3, 2, 9, 7, 6, 5)]",['-'],0.677,0.306,0.82,0.401,0.417,0.964,0.938 COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,284.07,282.4823088617516,1.0056204975973395,5,2,79.9,2,331,10,5,0,18,0.1111111111111111,0,0,0.756,2.168,0.062,17.0,1.145,"[(1, 2, 20, 19, 18, 10, 9, 7, 6, 4, 3), (15, 14, 13, 12, 11, 17, 16)]",['-'],['-'],['-'],0,0,0,0,-4.368339860725522,2.6506085660401877,2.81617150271413,263.4757090827192,377.8900589304502,8.163794389202485,3.910577276645698,-4.8279371639552835,-4.774269680475717,0.28221794962882996,0.15607565641403198,0.09797114133834839,0.018519699573516846,0.34411948919296265,0.5852126479148865,0.9624069295823574,0.9899926781654358,0.9983385801315308,0.9124405384063721,0.8658298254013062,0.014007841236889362,0.6416950225830078,95.95325210422739,-0.2699237233019187,4.271154150653434,0.9999762773513794,0.12213027477264404,0.8900917172431946,0.0037230669986456633,0.02363193966448307,0.8935745358467102,0.670254647731781,0.9970688223838806,0.9994301199913025,1.1437921784818172e-05,0.06868842244148254,2.0794955446490349e-07,0.9970280528068542,0.6902798414230347,6.9141426324720765,0.9696957864395771,1.2499446915233963,3.795024950494433,4.359293877744424,3.9621354473654797,0.12408924847841263,0.5233687162399292,0.858854353427887,0.6314041614532471,0.49499621987342834,0.7877367734909058,0.4725987911224365,0.8128304481506348,0.3192138373851776,0.9938033819198608,0.768960177898407,0.4321999251842499,0.09990637004375458,0.09059567004442215,0.11259405314922333,0.05595393851399422,0.918269157409668,0.05597008392214775,0.24947308003902435,0.69584721326828,0.9867599010467529,0.7932310104370117,0.3215290904045105,0.9253900647163391,0.9980893731117249,0.982801616191864,0.6684514284133911,0.9854876399040222,0.9906328916549683,0.49267905950546265,0.9985882639884949,0.9926336407661438," ",['-'],['-'],['-'],['-'],"[(5, 4, 3, 2, 1, 0, 20, 19, 6)]",['-'],"[(5, 4, 3, 2, 20, 19, 6)]",['-'],0.54,0.994,0.966,0.75,0.547,0.913,0.896 COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1,566.12,556.4081587757615,1.017454526988977,10,4,159.8,5,331,10,10,0,36,0.1388888888888889,0,0,0.203,2.984,0.062,36.0,1.023,"[(1, 2, 41, 40, 39, 10, 9, 7, 6, 4, 3), (15, 14, 13, 12, 11, 38, 17)]",['-'],['-'],['-'],0,0,1,1,-5.4687454095755355,2.7545535379760104,4.2718940100983325,371.36470504278566,522.0156129635675,7.835279959312203,1.5074441165934696,-4.995958967762854,-4.778957957217129,0.2244691550731659,0.13569508492946625,0.29258888959884644,0.0015134811401367188,0.18893611431121826,0.7030859291553497,0.9922305955551565,0.9854678511619568,0.9987444877624512,0.9706722497940063,0.9942495822906494,0.0002168593491660431,0.9317464232444763,97.56364794645118,-0.2197604913341807,1.7638238264575734,1.0,0.17483682930469513,0.18819238245487213,4.782156793226022e-06,0.0031766032334417105,0.8693066835403442,0.9076107740402222,0.9993175268173218,0.9999535083770752,1.5551253227386042e-06,0.0024268850684165955,2.3635579170927512e-12,0.9999942779541016,0.9338669180870056,1.8007466807793269,1.7669402287612828,1.2709117639029093,4.5794977009355815,5.124758830599104,4.80383565378561,0.09471841901540756,0.4719197750091553,0.9949895739555359,0.7837111949920654,0.6091949343681335,0.9751875400543213,0.2548089027404785,0.8863568305969238,0.0009010332869365811,0.9822684526443481,0.89398193359375,0.4710068702697754,0.007116750814020634,0.058350492268800735,0.06097979471087456,0.023189572617411613,0.9991855025291443,0.13111908733844757,0.6216473579406738,0.9449565410614014,0.9997550845146179,0.8327191472053528,0.6230785846710205,0.9866454005241394,0.9995311498641968,0.9917277097702026,0.6735073328018188,0.9990673661231995,0.9947740435600281,0.9219604134559631,0.9999938011169434,0.9997537732124329," ","[(19,)]","[(6,)]",['-'],['-'],"[(20, 19, 21, 22, 23, 24, 37, 18), (5, 4, 3, 2, 1, 0, 41, 40, 6), (19,), (18, 19, 20, 21, 22, 23, 24, 37)]",['-'],"[(5, 4, 3, 2, 41, 40, 6)]","[(6,), (6,), (6,)]",0.996,0.418,0.972,0.998,0.359,0.957,0.936 COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,300.06,291.2725358132421,1.030169216477012,6,3,100.13,2,331,10,6,0,18,0.1111111111111111,0,0,0.672,2.389,0.062,18.0,1.485,"[(4, 3, 5, 6, 19, 20, 2, 1), (1, 2, 20, 19, 17, 16, 8, 7, 6, 5, 3), (13, 12, 11, 10, 9, 15, 14)]",['-'],"[(6, 5, 3, 2, 20, 19, 21, 1, 0)]",['-'],0,0,0,0,-3.979150967259523,2.3128742817884227,2.583880203470013,277.6879799022017,396.38955825961636,7.781195888311442,4.2265070304245,-4.988689955670733,-4.775775958102231,0.3619174361228943,0.03824130445718765,0.19375625252723694,0.002151012420654297,0.3338056802749634,0.5528118312358856,0.980422293767333,0.9583378434181213,0.9855038523674011,0.8576253652572632,0.5679552555084229,0.02010984905064106,0.6999593377113342,97.1846108963798,-0.5387559989160007,2.350360803744911,0.9976487755775452,0.12630032002925873,0.20584268867969513,0.0003175768943037838,0.0018110348610207438,0.7454806566238403,0.00023267907090485096,0.9985842704772949,0.999531626701355,0.00019515393069013953,0.004951619077473879,1.5137010533905482e-09,0.99943608045578,0.37272125482559204,5.385071890947366,1.1956724051464478,1.127681522070453,3.6554475849381673,4.375490639147185,3.961613241594132,0.08602170646190643,0.5020815134048462,0.6094090938568115,0.5293389558792114,0.4739556908607483,0.7665448784828186,0.732706606388092,0.6888637542724609,0.4141159653663635,0.9951974749565125,0.7459288835525513,0.40492627024650574,0.09261554479598999,0.10349298268556595,0.08895847201347351,0.047932855784893036,0.9446234107017517,0.055618174374103546,0.32811060547828674,0.726904571056366,0.9725579619407654,0.5660273432731628,0.1349412351846695,0.9333975315093994,0.9885127544403076,0.9336912631988525,0.5630591511726379,0.9694818258285522,0.8083566427230835,0.4855710566043854,0.999474823474884,0.9881401062011719," ","[(3,)]",['-'],['-'],['-'],"[(4, 3, 2, 20, 21, 19, 6, 5), (4, 3, 2, 1, 0, 20, 19, 6, 5), (3,), (3,), (3, 2, 1, 20, 21, 19, 6, 5), (5, 3, 4, 2, 20, 21, 19, 6), (3, 4, 2, 1, 0, 20, 19, 6, 5)]",['-'],"[(4, 3, 2, 20, 19, 6, 5)]",['-'],0.668,0.961,0.953,0.67,0.526,0.931,0.919 COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,462.12,430.44312296609667,1.0735913186755648,11,6,179.28,5,331,10,11,0,24,0.20833333333333334,5,0,0.302,3.911,0.318,86.966,1.963,"[(32, 31, 30, 17, 16, 3, 2, 1), (1, 2, 31, 30, 28, 27, 19, 18, 17, 16, 3), (24, 23, 22, 21, 20, 26, 25)]",['-'],"[(17, 16, 3, 2, 31, 30, 32, 1, 0)]",['-'],1,0,1,0,-3.45824187369988,1.554154933517773,1.187634362965102,217.5077602213617,333.2866632844308,7.226985089845624,5.215868548387052,-6.167496834431401,-5.259096051583036,0.9714233875274658,0.0012621243949979544,0.3949916958808899,0.49107885360717773,0.2689571976661682,0.9696395676583052,0.9905265234410763,0.9992722868919373,0.9998470544815063,0.460296630859375,0.014693764969706535,0.011565489694476128,0.3123715817928314,85.70523898702542,-0.0594449439837796,11.923356389058743,9.013106318889186e-05,2.8685304641840048e-05,4.406622053920728e-07,8.945632725954056e-05,4.0945351429400034e-06,9.983659401768818e-05,6.043770639507784e-08,0.00032065543928183615,0.04672960937023163,9.04022017493844e-05,6.233374733710662e-05,8.924738296547702e-16,0.9660621285438538,0.025459960103034973,2.9882824863384707,3.361651428105627,0.401609175132255,2.931593618936752,4.33885947961701,3.5304293979472448,0.023662058636546135,0.11424358934164047,0.9363895058631897,0.8614085912704468,0.04274722561240196,0.1314442902803421,0.9918205738067627,0.44835853576660156,5.63261637580581e-05,0.5470388531684875,0.03661566972732544,0.6543385982513428,0.009281416423618793,0.7607849836349487,0.15764731168746948,0.31205588579177856,0.9660722017288208,0.08652568608522415,0.30996984243392944,0.6038709282875061,0.6334896087646484,0.4783368706703186,0.030317436903715134,0.9309951663017273,0.9824442267417908,0.5693528652191162,0.0011942896526306868,0.5725205540657043,0.05724864825606346,0.028874609619379044,0.9025465846061707,0.8321613073348999," ","[(5, 6, 7)]",['-'],['-'],['-'],"[(5,), (32, 31, 2, 3, 4, 5, 16, 17, 30), (32, 31, 2, 1, 0, 3, 16, 17, 30), (3,), (3, 2, 1, 31, 32, 30, 17, 16), (31, 32, 2, 1, 0, 3, 16, 17, 30)]","[(5,), (9, 8, 7)]","[(24, 23, 22, 21, 20, 26, 25)]",['-'],0.561,0.302,0.942,0.867,0.098,0.498,0.692 O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,564.15,517.4412857682557,1.0902686266373098,14,10,250.97,4,331,10,14,0,30,0.13333333333333333,9,1,0.169,4.767,0.423,120.378,1.963,"[(26, 25, 13, 12, 11, 3, 2, 1, 39, 37, 27), (8, 7, 6, 5, 4, 10, 9)]","[(17, 18, 19, 20, 21, 22, 23, 24, 31, 32, 33, 34, 35, 36)]",['-'],['-'],1,0,1,1,-2.995868545017007,0.5870170320481745,0.22925012226280717,239.14804993127353,397.80400901041287,4.402125610956581,4.467593562955328,-6.465479788020081,-5.020931931021472,0.9999955892562866,1.1603651373093271e-08,0.8327032327651978,0.8743606358766556,0.48449110984802246,0.9915835056453943,0.9934713519178331,0.42700305581092834,0.9954854846000671,0.000292356766294688,0.0010698048863559961,0.0023251627571880817,0.5750124454498291,83.9103102254949,0.05676717893386236,14.243457957938668,0.0015733990585431457,7.825860848242883e-08,7.174635925366601e-07,4.053648972046631e-09,1.790507485566195e-05,0.0014286756049841642,7.73711235524388e-07,1.0434236230594252e-07,0.04615245386958122,8.575115373332665e-08,0.11510993540287018,3.027331600134196e-22,0.9962645173072815,0.08436956256628036,2.098386463758712,7.242298409283837,0.32892939895960294,2.756658427391101,4.367751553894318,3.469455957126999,0.007388959638774395,0.04766441136598587,0.9301624894142151,0.876371443271637,0.01657942682504654,0.048481132835149765,0.9981617331504822,0.16741733253002167,3.4994818065570144e-07,0.36684921383857727,0.011909197084605694,0.6719435453414917,0.0014864391414448619,0.9372648000717163,0.179463729262352,0.4950864911079407,0.9614242315292358,0.14709050953388214,0.6457990407943726,0.5465223789215088,0.46887263655662537,0.7101938724517822,0.1687883883714676,0.5869631767272949,0.9903128147125244,0.8617657423019409,0.0033625655341893435,0.578971266746521,0.12948483228683472,0.00972718931734562,0.7468992471694946,0.6629023551940918," ","[(14, 15, 16), (25,)]",['-'],['-'],['-'],"[(26, 25, 27, 37, 38, 39, 12, 13), (25,), (13, 25, 26, 27, 37, 38, 39, 12)]","[(14,), (18, 17, 16), (13, 14)]","[(8, 7, 6, 5, 4, 10, 9)]",['-'],0.617,0.119,0.696,0.66,0.105,0.31,0.344 O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,432.11,404.3569107907488,1.068635130174919,10,7,181.05,3,331,10,10,0,24,0.125,5,1,0.3,3.943,0.286,87.63,1.991,"[(15, 14, 13, 12, 11, 3, 2, 1, 30, 28, 16), (8, 7, 6, 5, 4, 10, 9)]",['-'],['-'],['-'],0,0,1,0,-3.450413202973156,1.145379607182158,0.9347733103429883,238.48048846732934,364.20441102304966,6.20889825092631,4.83490352432208,-6.257013053567601,-5.090156790294783,0.9997032284736633,3.004223572133924e-06,0.4748194217681885,0.318658709526062,0.6233660280704498,0.9783183708786964,0.9915471905842423,0.16360178589820862,0.9928887486457825,0.013702843338251114,0.10494086891412735,0.0027792775072157383,0.7168516516685486,86.16371985049798,-0.06469312930971319,11.37636199918681,0.406846821308136,5.638886705128243e-06,9.637230959924636e-07,8.02822253120894e-09,5.6568445870652795e-05,0.018489940091967583,0.0003943714255001396,0.029806900769472122,0.8487759232521057,2.1262589200432558e-07,0.0010270947823300958,6.895703805596114e-19,0.9954772591590881,0.0328446701169014,3.871632018175476,4.011463643238461,0.37340928109492855,2.8778144664057703,4.191059917154158,3.4886366583429194,0.020271744579076767,0.13457687199115753,0.8557615876197815,0.778408944606781,0.09745514392852783,0.28762441873550415,0.9782291054725647,0.28777870535850525,9.478474385105073e-05,0.8611975312232971,0.06842690706253052,0.506147027015686,0.00602913461625576,0.6226077079772949,0.06468269228935242,0.10485468804836273,0.9726612567901611,0.07926386594772339,0.42382848262786865,0.6210808753967285,0.6966421604156494,0.6917239427566528,0.0909559354186058,0.9182813167572021,0.9968313574790955,0.9624214768409729,0.07754436135292053,0.9594747424125671,0.677395224571228,0.06263630092144012,0.9886825084686279,0.942742109298706," ","[(17, 18, 19), (14,)]",['-'],['-'],['-'],"[(15, 14, 16, 28, 29, 30, 12, 13), (14,), (13, 14, 15, 16, 28, 29, 30, 12)]","[(17,), (21, 20, 19), (16, 17)]","[(8, 7, 6, 5, 4, 10, 9)]",['-'],0.575,0.213,0.868,0.755,0.259,0.369,0.573 CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O,422.17,441.6634849324745,0.9558634897438831,6,4,111.13,5,331,10,6,0,20,0.25,0,0,0.415,3.164,0.24,22.0,1.794,"[(24, 23, 17, 16, 15, 6, 5, 29, 28, 26, 25), (11, 10, 9, 8, 7, 13, 12)]",['-'],['-'],['-'],0,0,1,0,-5.015432638761473,3.714227468579948,4.761909589518611,226.59866955086454,382.7959484649423,8.703036538364595,4.466437356517466,-5.193428618495154,-4.786071798057586,0.3658066689968109,0.7106558680534363,0.23483388125896454,0.04505264759063721,0.950637087225914,0.9962582800071687,0.9998890775532345,0.9987967014312744,0.8908135890960693,0.9858097434043884,0.6936482787132263,0.0004629845207091421,0.9651878476142883,94.96505322332382,0.4788737378005776,5.480738361949116,0.007290454115718603,2.0507177396211773e-06,1.0,0.999996542930603,0.9999998807907104,0.01567627675831318,0.8090094327926636,0.9222486615180969,0.586584746837616,0.05467107892036438,1.0,1.0860428290015989e-07,1.0,1.0,1.7692337118577854,1.8785147333729695,1.8400345527033197,5.206350767990253,6.658363344669906,6.180581332451359,0.017719093710184097,0.559964656829834,0.5378873348236084,0.6079962253570557,0.8680872917175293,0.7367057800292969,0.9698218703269958,0.27499979734420776,2.0549094188027084e-05,0.4921771287918091,0.990354061126709,0.4684068262577057,0.1028066873550415,0.22779959440231323,0.0450543537735939,0.19666391611099243,0.9979138970375061,0.04252571612596512,0.5330008268356323,0.8522214889526367,0.9835615754127502,0.3870827853679657,0.19630040228366852,0.6893933415412903,0.8010413646697998,0.653558611869812,0.4572215974330902,0.9178925156593323,0.12384133785963058,0.9241277575492859,0.9982085227966309,0.8202529549598694," ","[(10,)]",['-'],['-'],['-'],"[(11, 10, 12, 13, 14, 7, 8, 9), (10,), (7, 13, 14, 12, 10, 11, 9, 8)]",['-'],"[(11, 10, 9, 8, 7, 13, 12)]",['-'],0.961,0.358,0.991,0.601,0.433,0.92,0.129 COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,592.18,552.0332562159705,1.0727252268445273,14,7,217.97,7,331,10,14,0,30,0.23333333333333334,10,0,0.179,4.562,0.464,115.098,1.689,"[(15, 14, 37, 38, 39, 6, 7, 8, 10, 11, 13), (1, 2, 3, 4, 5, 40, 41)]",['-'],['-'],['-'],1,0,1,1,-2.709141952004802,1.7393454349549975,1.2552260281075736,171.95670255467155,289.58953249071817,5.051471383895204,5.055897013870102,-6.2560865214023815,-5.211900260869065,0.9973946809768677,0.0015143422642722726,0.9111585021018982,0.899586096405983,0.20638763904571533,0.9641217440366745,0.9903502753004432,0.9988848567008972,0.9999464750289917,0.38415226340293884,0.020537003874778748,0.00010372277756687254,0.28525716066360474,85.5713162885693,-0.15602991671664854,12.710280235347932,3.81743692212666e-10,6.021982130732795e-07,1.135569238641665e-08,2.8854246769682845e-10,2.8878114122221632e-08,2.9031092196873942e-08,1.2215616152388975e-05,6.332736002256922e-10,6.024949107086286e-05,8.73088424668822e-07,0.027374813333153725,4.5067674791235244e-24,0.9988827109336853,0.018302416428923607,1.4148366273315296,4.040010598767104,0.3796287839214827,3.128911603872626,4.594397899567278,3.780275054708759,0.036268673837184906,0.16750206053256989,0.9815430045127869,0.9191556572914124,0.007630848325788975,0.019816087558865547,0.8621775507926941,0.07459809631109238,6.643501819780795e-07,0.10800588876008987,0.0048761325888335705,0.33765092492103577,0.00030627084197476506,0.9453263878822327,0.1259913295507431,0.5619462728500366,0.3978576958179474,0.2051115185022354,0.22053848206996918,0.3291715979576111,0.864876925945282,0.4797762632369995,0.21959923207759857,0.18030062317848206,0.79282546043396,0.10834909230470657,0.000998064293526113,0.1944141387939453,0.07382649928331375,0.033098939806222916,0.2453356236219406,0.23401512205600739," ","[(16, 17, 18)]",['-'],['-'],['-'],"[(16,), (12, 11, 13, 14, 15, 16, 37, 38, 10)]","[(16,), (26, 25, 23)]","[(12, 11, 10, 38, 37, 14, 13)]",['-'],0.625,0.366,0.955,0.672,0.077,0.246,0.285 COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,476.13,447.739108189954,1.0634094527163822,11,5,168.28,6,331,10,11,0,24,0.25,5,0,0.333,3.843,0.348,86.387,1.754,"[(12, 11, 10, 30, 29, 16, 13, 14), (14, 13, 11, 10, 8, 7, 6, 31, 30, 29, 16), (1, 2, 3, 4, 5, 32, 33)]",['-'],"[(30, 29, 16, 13, 11, 10, 12, 14, 15)]",['-'],0,0,1,0,-3.3923786693458213,1.9606949749314972,1.5450441779040631,172.73293066965627,281.7390888305124,6.946492773825748,6.062925938106158,-6.008301454435916,-5.270137999004904,0.799437940120697,0.02823353186249733,0.4067879319190979,0.8889182657003403,0.214383065700531,0.9577281512320042,0.9864309476688504,0.9995904564857483,0.9999661445617676,0.7533011436462402,0.06359636038541794,0.007262103725224733,0.4186467230319977,89.42443452428887,-0.1543791887212802,9.713084906752863,3.0923252779757604e-05,0.0016901723574846983,7.78927073952218e-07,0.0005788241978734732,9.2047357611591e-06,0.002837503794580698,3.03643741972337e-06,0.0017273278208449483,0.014245434664189816,0.0004883880028501153,4.543550676316954e-05,1.187942837632336e-13,0.9997571110725403,0.22719012200832367,2.823903795764818,2.9547879955189122,0.3536002873797115,3.129186256831424,4.566544208286179,3.755200496139263,0.030720660462975502,0.1032087653875351,0.9782583117485046,0.9031240344047546,0.034299079328775406,0.09900495409965515,0.9811686277389526,0.5208719372749329,6.928193033672869e-05,0.3867119550704956,0.0590018667280674,0.647457480430603,0.013089214451611042,0.7887587547302246,0.31665411591529846,0.5543676614761353,0.8568377494812012,0.12708252668380737,0.24957025051116943,0.38798585534095764,0.7094549536705017,0.3210812211036682,0.03974916785955429,0.5955386161804199,0.6771360635757446,0.013056939467787743,0.000342922518029809,0.19782103598117828,0.008465711958706379,0.04990258812904358,0.27504751086235046,0.40901991724967957," ","[(18, 19, 20)]",['-'],['-'],['-'],"[(18,), (12, 11, 13, 16, 17, 18, 29, 30, 10), (12, 11, 13, 14, 15, 16, 29, 30, 10), (16,), (10, 11, 12, 13, 14, 16, 29, 30), (11, 12, 13, 14, 15, 16, 29, 30, 10)]","[(18,), (22, 21, 20)]","[(12, 11, 10, 30, 29, 16, 13)]",['-'],0.55,0.372,0.922,0.872,0.091,0.296,0.446 C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,594.16,543.5274979436037,1.0931553642602454,15,9,249.2,6,331,10,15,0,30,0.2,10,1,0.149,4.705,0.444,119.436,2.097,"[(21, 20, 19, 18, 17, 24, 22, 23), (7, 8, 27, 26, 25, 16, 15, 13, 12, 10, 9), (21, 20, 19, 18, 17, 24, 22)]",['-'],"[(17, 18, 19, 20, 22, 24, 23, 21)]","[(17, 18, 19, 20, 22, 24, 23, 21)]",1,0,1,1,-2.6204150510406774,1.221741875070437,0.8440408297789268,190.6657878945893,303.26441169693646,4.714002756383525,4.675304837230946,-6.533157827265089,-5.075229762915978,0.9993695616722107,7.207596297575947e-08,0.4810085892677307,0.9979261576663703,0.9791186265647411,0.9999938604405543,0.9999678168751416,0.9999653100967407,0.999998927116394,0.3046558201313019,3.784689852182055e-06,0.0007750364020466805,0.20644260942935944,78.87210127720124,-0.1323859762978195,18.190103955546384,0.0008552565705031157,2.7224141376791522e-05,1.4013393183631706e-06,8.581256452089292e-07,1.0813897461048327e-05,5.5972977861529216e-05,8.180909208022058e-05,0.0002457028313074261,0.02857234701514244,8.528120929440774e-07,0.08208535611629486,3.148158292262472e-20,0.29779499769210815,0.025088656693696976,1.9267619591726706,4.818251012376184,0.4127106063905941,2.9852128665356403,4.513053127949352,3.672235313306212,0.009392465464770794,0.12121909856796265,0.9960512518882751,0.9208571314811707,0.016748981550335884,0.01962471939623356,0.9997987151145935,0.12784889340400696,2.2577196432393976e-06,0.4473734200000763,0.007203299552202225,0.609332263469696,0.0002738404436968267,0.9759913086891174,0.09110399335622787,0.5719375610351562,0.9771148562431335,0.10138706117868423,0.7643885612487793,0.3616253733634949,0.5939743518829346,0.09852461516857147,0.04686876758933067,0.0981336236000061,0.5729937553405762,0.058776214718818665,0.0003111247206106782,0.371310293674469,0.0006332554621621966,0.04971705377101898,0.2002025693655014,0.09783408045768738," ","[(1, 2, 3), (20,)]",['-'],['-'],['-'],"[(3,), (21, 20, 22, 23, 24, 17, 18, 19), (11, 10, 9, 8, 7, 6, 27, 26, 12), (20,), (21, 20, 22, 23), (19, 20, 21, 22, 23, 24, 17, 18), (19, 20, 21, 22, 23, 24, 17, 18)]","[(1,), (31, 30, 29)]","[(21, 20, 22, 23, 24, 17, 18, 19), (11, 10, 9, 8, 27, 26, 12)]",['-'],0.639,0.294,0.984,0.593,0.315,0.303,0.509 O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,286.05,273.97655058938483,1.0440674553520821,6,4,111.13,1,331,10,6,0,18,0.05555555555555555,0,0,0.511,2.42,0.0,18.0,1.499,"[(8, 7, 6, 5, 4, 11, 9, 10), (16, 15, 14, 13, 12, 3, 2, 1, 20, 18, 17), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",0,0,0,0,-4.017439819480227,2.0131497955831374,2.2471470030586507,333.6906083977705,417.5376337608401,7.9464276954069994,3.196731498174226,-5.1915996673683455,-4.798960471970888,0.34549564123153687,0.0009413146763108671,0.2091875523328781,0.014604687690734863,0.9254956170916557,0.9920873017981648,0.9984943984309211,0.8707320094108582,0.9838449358940125,0.9545765519142151,0.09286604076623917,0.011542502790689468,0.8044145107269287,97.6416845959568,-0.6137581645057538,2.286001993462149,0.9999231100082397,0.6960971355438232,0.010234574787318707,0.0001368822413496673,0.0013082536170259118,0.13775622844696045,0.5779143571853638,0.9962355494499207,0.9975962042808533,1.569110645505134e-05,0.5088884830474854,1.1906157837415776e-08,0.9942730069160461,0.7215186357498169,8.481935859615703,1.3734877256729354,1.2877482533903013,3.8377454243310014,4.5221181179558965,4.200996779575169,0.06880196928977966,0.609982430934906,0.7960383892059326,0.6495256423950195,0.5099892020225525,0.8804599642753601,0.9285625219345093,0.6893409490585327,0.4644217789173126,0.9984983205795288,0.7290247678756714,0.3671007752418518,0.011588488705456257,0.15319524705410004,0.028542619198560715,0.009917465969920158,0.9858275651931763,0.024846846237778664,0.6685341000556946,0.6936923265457153,0.9845197200775146,0.6108884811401367,0.3645305633544922,0.7267133593559265,0.9105600118637085,0.8897809982299805,0.5692697763442993,0.9742537140846252,0.37699586153030396,0.9104380011558533,0.9936105608940125,0.8737868666648865," ","[(7,)]",['-'],['-'],['-'],"[(8, 7, 9, 10, 11, 4, 5, 6), (16, 15, 17, 18, 19, 20, 13, 14), (7,), (8, 7, 9, 10), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5), (14, 15, 16, 17, 18, 19, 20, 13)]",['-'],"[(8, 7, 9, 10, 11, 4, 5, 6), (8, 7, 6, 5, 4, 11, 9)]",['-'],0.867,0.923,0.965,0.532,0.707,0.951,0.897 COc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1,342.11,343.160491484814,0.9969387749729912,6,0,67.13,5,331,10,6,0,18,0.2777777777777778,0,0,0.707,2.11,0.211,18.0,0.613,"[(1, 2, 24, 23, 22, 11, 10, 8, 7, 4, 3), (16, 15, 14, 13, 12, 21, 18)]",['-'],['-'],['-'],0,0,0,0,-4.463222913369791,2.751003747758297,2.453329709138991,166.30206116299274,344.63485771984915,9.263004765399344,4.066454152425969,-4.505399067677312,-4.528784402009629,0.0061545465141534805,0.9748154878616333,0.11713111400604248,0.2173248529434204,0.12484943866729736,0.12059319019317627,0.881275549530983,0.995780348777771,0.9999266862869263,0.9991528987884521,0.9993833303451538,0.0010494490852579474,0.7087500095367432,91.13729876440883,-0.07140859219701605,8.077724307739349,0.9999393224716187,0.992962658405304,0.9878659844398499,0.8839133381843567,0.46154657006263733,0.9416425824165344,0.08403011411428452,0.9999538660049438,0.9979227185249329,0.00018817615637090057,0.04768732190132141,0.002100953133776784,0.9710575938224792,0.6345455050468445,6.5949131465269675,1.4126328790952365,1.4740068207510286,3.6658441582396764,4.38822797851326,4.000753356890219,0.1277020126581192,0.4573022425174713,0.7846865653991699,0.6173751950263977,0.45022574067115784,0.6311017274856567,0.3725835084915161,0.8382079005241394,0.701310396194458,0.9806690812110901,0.7679088711738586,0.4490269422531128,0.4108971357345581,0.13085855543613434,0.394652783870697,0.19593866169452667,0.6467134356498718,0.08631593734025955,0.10609571635723114,0.4031679034233093,0.9776895642280579,0.6357401013374329,0.03385990485548973,0.12077800184488297,0.7279829978942871,0.014988367445766926,0.014079702086746693,0.6603880524635315,0.6459589600563049,0.16681529581546783,0.6403225660324097,0.777988851070404," ",['-'],['-'],['-'],['-'],"[(17, 16, 15, 18, 19, 20, 21, 12, 13, 14), (14, 15, 16, 18, 19, 21, 12, 13)]",['-'],['-'],['-'],0.135,0.796,0.884,0.6,0.358,0.334,0.724 O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,462.08,419.30090574598813,1.102024807644769,12,7,207.35,4,331,10,12,0,25,0.16,5,0,0.253,3.992,0.238,91.385,1.771,"[(20, 19, 18, 17, 16, 23, 21, 22), (6, 7, 26, 25, 24, 15, 14, 12, 11, 9, 8), (20, 19, 18, 17, 16, 23, 21)]",['-'],"[(16, 17, 18, 19, 21, 23, 22, 20)]","[(16, 17, 18, 19, 21, 23, 22, 20)]",1,0,1,0,-3.1842896683493063,1.1643601858590091,0.7832718821773015,270.08363975459076,349.31611698754455,4.253820352675014,3.4327156937306706,-6.636221095390373,-5.099352168581621,0.9999369382858276,1.6343154385367598e-08,0.2666035294532776,0.3237266540527344,0.699284166097641,0.9603985212743282,0.9933831025846303,0.24436819553375244,0.8565663695335388,0.06536225974559784,0.0005445227725431323,0.00015691171574871987,0.9440891742706299,81.49250496769282,-0.02799811194775436,14.715656903462229,0.015978295356035233,1.7527712770970538e-05,1.3230706827016547e-05,1.251876682317743e-07,8.836607776174787e-06,0.025973983108997345,0.0001392929843859747,0.0006908455980010331,0.037391144782304764,1.0774128895718604e-06,0.3448028266429901,3.744373332553169e-17,0.684971809387207,0.016219336539506912,2.034734472226094,3.8754269289581975,0.26160476723543846,2.8597056194635813,4.27926167057452,3.4686976675968832,0.00857662595808506,0.08832897245883942,0.9789502620697021,0.6263065338134766,0.08970025926828384,0.1345394253730774,0.9936347007751465,0.034627221524715424,0.0002722254430409521,0.8819226026535034,0.07621272653341293,0.3228423595428467,0.00036926966276951134,0.6756733059883118,0.03373432904481888,0.2219470590353012,0.8794634342193604,0.06375696510076523,0.5150871276855469,0.16228730976581573,0.44027480483055115,0.0005776326870545745,0.0005312736611813307,0.09658889472484589,0.019092300906777382,0.002134293783456087,0.024335766211152077,0.3528729975223541,4.095440817764029e-05,0.003129644086584449,0.023569712415337563,0.3206545114517212," ","[(3, 4, 5), (19,)]",['-'],['-'],['-'],"[(5,), (20, 19, 21, 22, 23, 16, 17, 18), (10, 9, 8, 7, 6, 5, 26, 25, 11), (19,), (20, 19, 21, 22), (18, 19, 20, 21, 22, 23, 16, 17), (18, 19, 20, 21, 22, 23, 16, 17)]","[(3,), (28, 27, 5)]","[(20, 19, 21, 22, 23, 16, 17, 18), (10, 9, 8, 7, 26, 25, 11)]",['-'],0.491,0.35,0.982,0.879,0.309,0.815,0.475 COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1,328.09,325.86450626095666,1.006829506424554,6,1,78.13,4,331,10,6,0,18,0.2222222222222222,0,0,0.792,2.148,0.167,18.0,0.863,"[(1, 2, 23, 22, 21, 10, 9, 7, 6, 4, 3), (15, 14, 13, 12, 11, 20, 17)]",['-'],['-'],['-'],0,0,0,0,-4.871288739693134,2.798933532302034,2.819398897986504,210.73342071094999,344.3444153625873,8.254447479055935,3.7949875415317056,-4.899422000035178,-4.6513123356742305,0.013269104063510895,0.9323241710662842,0.195054292678833,0.19121575355529785,0.10192269086837769,0.2882802486419678,0.9286058098077774,0.9943747520446777,0.9997952580451965,0.9973406195640564,0.9940594434738159,0.00283600389957428,0.6864578127861023,95.30061827905898,-0.06160976339636812,4.23729325681782,0.9997708201408386,0.9508657455444336,0.6983041763305664,0.16738125681877136,0.13099953532218933,0.9017260670661926,0.36730459332466125,0.9982979893684387,0.9657686948776245,0.008121254853904247,0.22007854282855988,0.00016032613348215818,0.9610909819602966,0.8105356097221375,5.82491420491607,1.248305946578318,1.1218601895659073,3.71219543284576,4.381427217494596,3.8879697047057062,0.11586225777864456,0.48607417941093445,0.8799418807029724,0.6414061784744263,0.45153898000717163,0.6260165572166443,0.36709752678871155,0.8221818804740906,0.6163598299026489,0.9900187253952026,0.8220144510269165,0.42354893684387207,0.14558936655521393,0.1059182733297348,0.26327189803123474,0.1155514195561409,0.526948869228363,0.08306840807199478,0.16220755875110626,0.4281999468803406,0.9817583560943604,0.6544433832168579,0.09060563147068024,0.08767849206924438,0.8717284202575684,0.028310926631093025,0.06422469764947891,0.7316014170646667,0.7373916506767273,0.22357578575611115,0.8736034035682678,0.7716472148895264," ",['-'],['-'],['-'],['-'],"[(16, 15, 14, 17, 18, 19, 20, 11, 12, 13), (5, 4, 3, 2, 1, 0, 23, 22, 6), (13, 14, 15, 17, 18, 20, 11, 12)]",['-'],"[(5, 4, 3, 2, 23, 22, 6)]",['-'],0.274,0.951,0.911,0.718,0.355,0.942,0.656 COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O,300.06,291.2725358132421,1.030169216477012,6,3,100.13,2,331,10,6,0,18,0.1111111111111111,0,0,0.672,2.346,0.062,18.0,1.345,"[(21, 20, 19, 5, 4, 3, 2, 1), (15, 14, 16, 17, 18, 6, 7, 8, 10, 11, 13), (1, 2, 3, 4, 5, 19, 20)]",['-'],"[(5, 4, 3, 2, 20, 19, 21, 1, 0)]",['-'],0,0,0,0,-3.959622325944082,2.2985744554217993,2.626927498053222,276.967509142074,395.89524664279963,7.84248869695078,4.3783352403126266,-4.99441562648939,-4.805655441447901,0.23194503784179688,0.017266379669308662,0.535571813583374,0.026628732681274414,0.45286935567855835,0.9072751402854919,0.9931117058731616,0.8771965503692627,0.9853048920631409,0.9610105156898499,0.27424418926239014,0.007499655243009329,0.7463762760162354,97.92763821040069,-0.6116235430403486,1.6176287469497646,0.9999827146530151,0.9791716933250427,0.2887458801269531,0.0014214341063052416,0.008107366040349007,0.9673856496810913,0.9928459525108337,0.9993425011634827,0.9335071444511414,0.03179749473929405,0.39043962955474854,7.243604613904608e-06,0.9947638511657715,0.8673385381698608,3.0003586930368797,1.5529935187187869,1.0350886252714315,3.669023142520214,4.530236062713679,3.9598364169507745,0.07837654650211334,0.5241796970367432,0.7410340309143066,0.645387589931488,0.47185957431793213,0.8395086526870728,0.6869795918464661,0.7681909799575806,0.5181577205657959,0.9979515671730042,0.8308448791503906,0.42321068048477173,0.04842718690633774,0.07910162210464478,0.06809129565954208,0.035914573818445206,0.9291037917137146,0.07658659666776657,0.3345285952091217,0.7110900282859802,0.9918322563171387,0.4060864746570587,0.0675627738237381,0.49017971754074097,0.9114910364151001,0.24840955436229706,0.2645641565322876,0.9444669485092163,0.45882001519203186,0.7667262554168701,0.9966292977333069,0.8851231932640076," ","[(11,)]",['-'],['-'],['-'],"[(12, 11, 13, 14, 15, 16, 17, 10), (21, 20, 2, 1, 0, 3, 4, 5, 19), (11,), (3,), (3, 2, 1, 20, 21, 19, 5, 4), (10, 11, 12, 13, 14, 15, 16, 17), (20, 21, 2, 1, 0, 3, 4, 5, 19)]",['-'],"[(12, 11, 10, 17, 16, 14, 13)]",['-'],0.672,0.947,0.948,0.745,0.529,0.952,0.86 COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1,314.08,308.56852103709934,1.0178614427174117,6,2,89.13,3,331,10,6,0,18,0.16666666666666666,0,0,0.772,2.276,0.118,18.0,1.196,"[(12, 11, 10, 19, 18, 16, 13, 14), (14, 13, 11, 10, 8, 7, 6, 20, 19, 18, 16), (1, 2, 3, 4, 5, 21, 22)]",['-'],"[(19, 18, 16, 13, 11, 10, 12, 14, 15)]",['-'],0,0,0,0,-4.526593522397757,2.6960149543957446,2.734789898779675,224.83178092806088,342.424329725847,7.78442152334665,3.833985586977925,-5.048878398258774,-4.757518289849349,0.06290331482887268,0.533370316028595,0.3746452033519745,0.07997071743011475,0.33221209049224854,0.6396922171115875,0.960860475897789,0.9002509117126465,0.9857366681098938,0.9266306757926941,0.6513653993606567,0.029779216274619102,0.7173961400985718,97.45107815163357,-0.6104811052531054,1.7713031653647335,0.9900469183921814,0.9209997057914734,0.2688562870025635,0.005044111981987953,0.007507631555199623,0.9973670840263367,0.03271879255771637,0.9999418258666992,0.9994675517082214,0.0010151732712984085,0.005490688607096672,1.878757274198506e-07,0.9999945163726807,0.8899133205413818,4.689023854037515,0.9403926878138793,1.0348524211688646,3.7886033911131674,4.554516247113323,4.076559965775895,0.10978422313928604,0.4734051823616028,0.8279909491539001,0.6280766725540161,0.41874098777770996,0.7029313445091248,0.5357522964477539,0.7479596138000488,0.4580199122428894,0.9908080697059631,0.8304463028907776,0.39851847290992737,0.12546458840370178,0.11916077882051468,0.19519232213497162,0.1219615638256073,0.7818465828895569,0.08293543756008148,0.2655188739299774,0.5257580876350403,0.977470874786377,0.3942683935165405,0.15624292194843292,0.5531732439994812,0.7306229472160339,0.09323228895664215,0.24236859381198883,0.8108108639717102,0.2535688877105713,0.6157242655754089,0.9854770302772522,0.8957604169845581," ","[(11,)]",['-'],['-'],['-'],"[(12, 11, 13, 16, 17, 18, 19, 10), (12, 11, 13, 14, 15, 16, 18, 19, 10), (11,), (11,), (10, 11, 12, 13, 14, 16, 18, 19), (10, 11, 12, 13, 16, 17, 18, 19), (11, 12, 13, 14, 15, 16, 18, 19, 10)]",['-'],"[(12, 11, 10, 19, 18, 16, 13)]",['-'],0.503,0.991,0.93,0.7,0.436,0.951,0.78 COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,622.19,578.1194683913182,1.0762308381195207,15,7,227.2,8,331,10,15,0,30,0.26666666666666666,10,0,0.163,4.661,0.483,117.814,1.703,"[(12, 11, 10, 40, 39, 16, 13, 14), (14, 13, 11, 10, 8, 7, 6, 41, 40, 39, 16), (1, 2, 3, 4, 5, 42, 43)]",['-'],"[(40, 39, 16, 13, 11, 10, 12, 14, 15)]",['-'],1,0,1,1,-2.5152153561275274,1.6842064964462122,1.1096761962125579,157.99763295969956,286.4927242565284,5.170669253167513,5.477780307775855,-6.1845963343182095,-5.335121589674861,0.98725825548172,0.014607692137360573,0.888684093952179,0.8524509519338608,0.13148683309555054,0.8698291927576065,0.9863222735002637,0.999165415763855,0.9999334812164307,0.4575882852077484,0.049698494374752045,0.0002635424316395074,0.3925572335720062,86.98192387986082,-0.17486036208719205,11.902648250431778,1.1091298990351106e-09,4.3424839191175124e-07,8.919715632771386e-09,1.1047458059465498e-07,7.474909580196254e-09,2.975993709242175e-07,4.1626066149547114e-08,1.0343139678070656e-09,0.0002148340572603047,2.2614869521930814e-05,0.0077251833863556385,3.958637813208563e-23,0.9998836517333984,0.060189805924892426,1.4029473068087706,3.88406453787415,0.30048118364618515,3.102941929442785,4.56073554677844,3.773192954319097,0.03511536493897438,0.1543913185596466,0.922139585018158,0.8635985851287842,0.008260016329586506,0.02734876051545143,0.8740145564079285,0.06842751801013947,1.1051182582377805e-06,0.06968869268894196,0.005414901301264763,0.34248849749565125,0.0012508078943938017,0.944200336933136,0.14685401320457458,0.515607476234436,0.3502075970172882,0.22142121195793152,0.19642116129398346,0.33752909302711487,0.8619363903999329,0.3041135370731354,0.07361669093370438,0.25180286169052124,0.4801805913448334,0.030881961807608604,0.00015914574032649398,0.08825624734163284,0.039191290736198425,0.059676893055438995,0.2348928451538086,0.3338303565979004," ","[(18, 19, 20)]",['-'],['-'],['-'],"[(18,), (12, 11, 13, 16, 17, 18, 39, 40, 10), (12, 11, 13, 14, 15, 16, 39, 40, 10), (16,), (10, 11, 12, 13, 14, 16, 39, 40), (11, 12, 13, 14, 15, 16, 39, 40, 10)]","[(18,), (28, 27, 25)]","[(12, 11, 10, 40, 39, 16, 13)]",['-'],0.58,0.291,0.834,0.568,0.046,0.247,0.294 O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,448.1,413.14713774223935,1.08460148713306,11,7,190.28,4,331,10,11,0,24,0.16666666666666666,5,0,0.261,3.93,0.286,87.63,2.022,"[(28, 27, 14, 13, 12, 31, 29, 30), (15, 14, 13, 12, 11, 3, 2, 1, 31, 29, 27), (8, 7, 6, 5, 4, 10, 9)]",['-'],"[(12, 13, 14, 27, 29, 31, 30, 28), (31, 12, 13, 14, 27, 29, 28, 15, 16)]","[(12, 13, 14, 27, 29, 31, 30, 28)]",1,0,1,0,-3.463359275163409,1.3565293070010942,0.9529529045824847,233.8523285276114,355.5319262567689,6.112335644542483,4.715254758731259,-6.363811245686135,-5.1171456664958646,0.9986849427223206,0.00010479550110176206,0.23238712549209595,0.6053637266159058,0.6157991588115692,0.99418142484501,0.9954437650740147,0.9984922409057617,0.9996498823165894,0.7813392877578735,0.002744100522249937,0.001459055463783443,0.4513440430164337,82.81049057692661,-0.004291152054040945,14.068927858046923,0.0003725083952303976,8.241589739554911e-07,8.28649504569512e-09,3.850552943163166e-08,6.671227765764343e-07,1.782625804480631e-05,5.657674151393621e-08,0.0002132146037183702,0.017451394349336624,5.377737721801168e-08,0.00014126983296591789,4.829167011554952e-20,0.7483923435211182,0.0012847534380853176,3.4905884297453555,3.821810740844155,0.3496882175168117,2.871969245226559,4.26541725404859,3.4747082483202267,0.02446795627474785,0.11835219711065292,0.9394347071647644,0.8586011528968811,0.04148433730006218,0.0971226692199707,0.9937082529067993,0.3711155951023102,4.8781988880364224e-05,0.5444169044494629,0.021206682547926903,0.6332570910453796,0.004785839468240738,0.8247370719909668,0.15215276181697845,0.2978861629962921,0.9641004204750061,0.06453811377286911,0.3351424038410187,0.5132449269294739,0.506474494934082,0.5610300898551941,0.07948300987482071,0.8459891080856323,0.9953687191009521,0.8141835331916809,0.007235133554786444,0.7485242486000061,0.07669714093208313,0.015385611914098263,0.8956817984580994,0.7406091094017029," ","[(16, 17, 18), (27,)]",['-'],['-'],['-'],"[(16,), (28, 27, 29, 30, 31, 12, 13, 14), (30, 29, 27, 14, 15, 16, 13, 12, 31), (28, 27, 14, 15, 16, 13, 12, 31, 29), (27,), (28, 27, 29, 30), (13,), (13, 14, 15, 27, 28, 29, 31, 12), (14, 27, 28, 29, 30, 31, 12, 13)]","[(16,), (20, 19, 18)]","[(28, 27, 29, 30, 31, 12, 13, 14), (8, 7, 6, 5, 4, 10, 9)]",['-'],0.606,0.322,0.945,0.822,0.276,0.641,0.845 COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC,314.08,308.56852103709934,1.0178614427174117,6,2,89.13,3,331,10,6,0,18,0.16666666666666666,0,1,0.772,2.276,0.118,18.0,1.257,"[(19, 18, 17, 4, 3, 2, 20, 21), (1, 2, 3, 4, 5, 6, 14, 15, 17, 18, 20), (11, 10, 9, 8, 7, 13, 12)]",['-'],"[(4, 3, 2, 20, 18, 17, 19, 21, 22)]",['-'],0,0,0,0,-3.771426934763233,2.4027349169384156,2.603580420527759,238.3388254416767,363.17616138899825,7.732253992393983,4.730371690574581,-5.035273643115641,-4.764865709709737,0.2438933402299881,0.5054073333740234,0.1849486529827118,0.025006651878356934,0.2815365791320801,0.37172138690948486,0.9624952897429466,0.9676963090896606,0.9958975315093994,0.9085235595703125,0.9157116413116455,0.035141151398420334,0.8519517183303833,97.30863203674701,-0.4927805508467079,2.1674447410912965,0.9882000684738159,0.013005565851926804,0.5433751344680786,0.0033343960531055927,0.012033360078930855,0.4902447760105133,0.0007598393131047487,0.9924307465553284,0.9945242404937744,0.018447356298565865,0.005868208594620228,2.6437049882588326e-07,0.9980826377868652,0.42250755429267883,6.531610029187416,1.1346963372798153,1.151075866259776,3.751069651801215,4.448242300105724,4.0943746204923634,0.11212155222892761,0.501662015914917,0.6768861413002014,0.4873604476451874,0.46396633982658386,0.7215462327003479,0.6446593403816223,0.7324856519699097,0.42788946628570557,0.9901936650276184,0.7051582336425781,0.4308358430862427,0.20733007788658142,0.1185758113861084,0.14520348608493805,0.06954493373632431,0.8797916173934937,0.06295467168092728,0.21862658858299255,0.66230708360672,0.9813222885131836,0.7856259346008301,0.17540492117404938,0.8898792862892151,0.9888661503791809,0.929395318031311,0.2507595717906952,0.9697602987289429,0.9836950302124023,0.5132115483283997,0.998977541923523,0.9923610091209412," ",['-'],['-'],['-'],['-'],"[(19, 18, 20, 2, 1, 0, 3, 4, 17), (19, 18, 20, 21, 22, 2, 3, 4, 17), (2,), (2, 20, 21, 18, 19, 17, 4, 3), (18, 19, 20, 21, 22, 2, 3, 4, 17)]",['-'],"[(11, 10, 9, 8, 7, 13, 12)]",['-'],0.332,0.958,0.938,0.686,0.378,0.925,0.845 C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,578.16,534.7372709921132,1.081203857227538,14,8,228.97,6,331,10,14,0,30,0.2,10,1,0.174,4.606,0.444,115.923,2.071,"[(7, 8, 26, 25, 24, 16, 15, 13, 12, 10, 9), (21, 20, 19, 18, 17, 23, 22)]",['-'],['-'],['-'],1,0,1,1,-2.73580587617961,1.3574465422666036,0.95214720348675,194.10174460125933,295.59954663716127,5.006155418124459,5.01017735017451,-6.551815508800535,-5.018982136084524,0.9998015761375427,2.6170096134592313e-07,0.7153464555740356,0.9919601185247302,0.8621561080217361,0.9999182795581874,0.9997908271325286,0.9999361038208008,0.9999963045120239,0.16381864249706268,2.7949330615228973e-05,0.0014938084641471505,0.10146239399909973,80.7879797972079,-0.07339188870414912,16.518062469314145,0.0016301677096635103,1.1721919690899085e-05,3.5343709896551445e-05,2.0826223590120208e-06,4.09101412515156e-05,0.00034905652864836156,0.0028480524197220802,0.0028286667075008154,0.1996673196554184,6.784936431358801e-06,0.015202963724732399,2.656837436083438e-19,0.5186656713485718,0.012578467838466167,1.8204450236528071,4.324874059723909,0.41900038882358936,2.8413618947546,4.3084945113792,3.522268876063153,0.013882317580282688,0.0953887477517128,0.9945054650306702,0.9105867147445679,0.01723332703113556,0.020361175760626793,0.9986466765403748,0.20135992765426636,1.6873254935489967e-06,0.39078983664512634,0.009148660115897655,0.6719900965690613,0.001536792959086597,0.9422076940536499,0.1328968107700348,0.741278350353241,0.9792876243591309,0.17390969395637512,0.43222498893737793,0.5946897864341736,0.6448628306388855,0.31383538246154785,0.03018902614712715,0.5421326756477356,0.9918555021286011,0.5667564868927002,0.0011967368191108108,0.6895361542701721,0.04965278133749962,0.00948007870465517,0.8174914717674255,0.6961360573768616," ","[(1, 2, 3)]",['-'],['-'],['-'],"[(3,), (11, 10, 9, 8, 7, 6, 26, 25, 12)]","[(1,), (30, 29, 28)]","[(11, 10, 9, 8, 26, 25, 12)]",['-'],0.625,0.302,0.955,0.53,0.287,0.276,0.44 COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1,328.09,325.86450626095666,1.006829506424554,6,1,78.13,4,331,10,6,0,18,0.2222222222222222,0,0,0.792,2.176,0.167,18.0,0.989,"[(12, 11, 10, 20, 19, 16, 13, 14), (14, 13, 11, 10, 8, 7, 6, 21, 20, 19, 16), (1, 2, 3, 4, 5, 22, 23)]",['-'],"[(20, 19, 16, 13, 11, 10, 12, 14, 15)]",['-'],0,0,0,0,-4.7479648737505045,2.9027442333022124,2.8177155172071164,184.20789412809933,329.4797459215299,8.211388500648104,3.8752220125521264,-4.94352721008848,-4.6579948149865675,0.03589681535959244,0.9598495364189148,0.20812301337718964,0.20084446668624878,0.23921310901641846,0.31961703300476074,0.9484526738524437,0.980809211730957,0.9991031885147095,0.9719674587249756,0.979150116443634,0.022568291053175926,0.900697648525238,96.17174974760249,-0.5243203931187618,3.00751279020978,0.9573471546173096,0.482402503490448,0.6320819854736328,0.016743557527661324,0.0317719466984272,0.957862377166748,0.030030136927962303,0.9983225464820862,0.9803830981254578,0.10142213106155396,0.0032979301176965237,2.663572013261728e-05,0.99998939037323,0.8865084052085876,5.57497475594588,0.8740352454431007,1.2030635087201813,3.8271495111286526,4.727238140133947,4.178930104978852,0.144038587808609,0.4745157063007355,0.870201826095581,0.5875585079193115,0.4131697714328766,0.6455071568489075,0.41566193103790283,0.7868560552597046,0.4426686465740204,0.9809792637825012,0.8034688234329224,0.42898914217948914,0.2651568651199341,0.13539987802505493,0.29798880219459534,0.1754864603281021,0.6052751541137695,0.0932152271270752,0.17323285341262817,0.4532237648963928,0.9881014823913574,0.6977269649505615,0.22855548560619354,0.4496403932571411,0.7542169690132141,0.10053295642137527,0.1024344339966774,0.8189557790756226,0.8743711709976196,0.6524643301963806,0.9721446633338928,0.9398273825645447," ",['-'],['-'],['-'],['-'],"[(12, 11, 13, 16, 17, 18, 19, 20, 10), (12, 11, 13, 14, 15, 16, 19, 20, 10), (16,), (10, 11, 12, 13, 14, 16, 19, 20), (11, 12, 13, 14, 15, 16, 19, 20, 10)]",['-'],"[(12, 11, 10, 20, 19, 16, 13)]",['-'],0.262,0.984,0.866,0.703,0.353,0.939,0.726 O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,564.15,517.4412857682557,1.0902686266373098,14,10,250.97,4,331,10,14,0,30,0.13333333333333333,9,1,0.169,4.767,0.423,120.378,1.963,"[(24, 23, 13, 12, 11, 3, 2, 1, 39, 37, 25), (8, 7, 6, 5, 4, 10, 9)]","[(17, 18, 19, 20, 21, 22, 29, 30, 31, 32, 33, 34, 35, 36)]",['-'],['-'],1,0,1,1,-2.9728589296283796,0.5885685570298882,0.19378418969947653,232.95476136856018,392.2943865620721,4.196774722523077,4.501979738380955,-6.465479711027214,-5.020931931021472,0.9999903440475464,2.1694029683771987e-08,0.8287955522537231,0.8676407188177109,0.6016140878200531,0.9980448319111019,0.9974643629975617,0.5715565085411072,0.997704803943634,0.00043454556725919247,0.0011542883003130555,0.0021580203901976347,0.596326470375061,83.91151381912744,0.04621724137915349,14.116406847171747,0.00017684003978502005,2.20674145623434e-08,3.443368257194379e-07,9.224381258832182e-10,2.3641190637135878e-05,0.0002503576106391847,5.170765507500619e-05,1.8083933639445604e-07,0.01497696153819561,8.233458856921061e-07,0.0050115156918764114,2.4514276642479498e-24,0.978202760219574,0.15591540932655334,2.1164013311622996,7.22236459166721,0.3298019970156665,2.764870983870583,4.348691815391298,3.4723364502822434,0.007262248080223799,0.05403980240225792,0.9282215237617493,0.8898085951805115,0.017445754259824753,0.04540124535560608,0.9983546137809753,0.16352979838848114,3.667131522888667e-07,0.46885135769844055,0.01290190126746893,0.6970857977867126,0.0017373941373080015,0.9330185055732727,0.1710328310728073,0.5218353271484375,0.9652535915374756,0.1595401018857956,0.6521238088607788,0.54779452085495,0.5188051462173462,0.7556083798408508,0.2469779998064041,0.7609888315200806,0.9912775754928589,0.9514127373695374,0.014174778014421463,0.7798240184783936,0.2907210886478424,0.02648577094078064,0.9070765972137451,0.8108066320419312," ","[(14, 15, 16), (23,)]",['-'],['-'],['-'],"[(24, 23, 25, 37, 38, 39, 12, 13), (23,), (13, 23, 24, 25, 37, 38, 39, 12)]","[(14,), (18, 17, 16), (13, 14)]","[(8, 7, 6, 5, 4, 10, 9)]",['-'],0.617,0.119,0.696,0.66,0.105,0.31,0.344 COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1,580.14,573.704143999619,1.0112180747998663,10,3,148.8,6,331,10,10,0,36,0.16666666666666666,0,0,0.213,2.943,0.091,36.0,0.897,"[(15, 14, 16, 39, 40, 6, 7, 8, 10, 11, 13), (1, 2, 3, 4, 5, 41, 42)]",['-'],['-'],['-'],0,0,1,1,-6.2126221219457065,3.2550083502973006,4.624947398884735,293.85057781221013,470.3857406266436,7.425421895323058,1.3545217026937157,-5.0683243231456405,-4.774987254670883,0.03079589270055294,0.7634701728820801,0.4277421236038208,0.027895450592041016,0.17174780368804932,0.7317224144935608,0.9855404105037451,0.9802895188331604,0.9993670582771301,0.9884614944458008,0.9965047836303711,0.00022853327391203493,0.9158346652984619,97.77608242989444,-0.029640836509387244,1.2161107949462255,0.9999997615814209,0.7823725342750549,0.1836298257112503,2.4891699013096513e-06,0.02074464038014412,0.9950237274169922,0.9877342581748962,0.9999842643737793,0.9996023774147034,3.7226127460598946e-05,0.0036821402609348297,1.135734839508018e-10,0.9999998807907104,0.9799243211746216,1.541540054821084,1.554451236759032,1.3379141595924844,4.569085632011059,5.3925305954968685,4.9884656328628205,0.1254592388868332,0.45038068294525146,0.998450756072998,0.8397120833396912,0.5595826506614685,0.9662724137306213,0.11790094524621964,0.9143229126930237,0.0009437474072910845,0.9651627540588379,0.9351142644882202,0.4650459289550781,0.009809349663555622,0.0634920746088028,0.1364043951034546,0.0590684600174427,0.9962312579154968,0.18253755569458008,0.5515723824501038,0.8838292360305786,0.9996703863143921,0.660603404045105,0.5895630717277527,0.8749224543571472,0.9875311255455017,0.5352179408073425,0.3097662329673767,0.9923731684684753,0.9271565079689026,0.9504844546318054,0.9998024106025696,0.9966620206832886," ","[(11,)]","[(10,)]",['-'],['-'],"[(12, 11, 13, 14, 15, 16, 39, 10), (26, 25, 27, 28, 29, 30, 31, 32, 24), (11,), (10, 11, 12, 13, 14, 15, 16, 39)]",['-'],"[(12, 11, 10, 39, 16, 14, 13)]","[(10,), (10,), (10,)]",0.997,0.538,0.941,0.998,0.334,0.972,0.806 O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12,286.05,273.97655058938483,1.0440674553520821,6,4,111.13,1,331,10,6,0,18,0.05555555555555555,0,0,0.511,2.397,0.0,18.0,1.445,"[(15, 14, 13, 12, 20, 18, 16, 17), (15, 14, 13, 12, 11, 3, 2, 1, 20, 18, 16), (8, 7, 6, 5, 4, 10, 9)]",['-'],"[(12, 13, 14, 16, 18, 20, 19, 17)]","[(12, 13, 14, 16, 18, 20, 19, 17)]",0,0,0,0,-4.467488035450846,2.131219873877709,2.3293650096619336,350.3578470710224,438.25758280869326,8.05170158184015,1.9921853776742973,-5.26695616196178,-4.785975464880318,0.9382244944572449,0.0037874900735914707,0.06708373129367828,0.01655679941177368,0.8707298785448074,0.9417997300624847,0.9940382391214371,0.9473420977592468,0.9857501983642578,0.8733245730400085,0.35808897018432617,0.004490944091230631,0.8922036290168762,96.98641223483338,-0.5392668777856481,2.797103511573992,0.9987192153930664,0.0006190729327499866,0.00037057133158668876,4.661711727749207e-07,4.004879519925453e-05,0.1511530876159668,2.6539722966845147e-05,0.9874710440635681,0.9999374151229858,1.0069401668033606e-07,0.002041199477389455,1.278679310871833e-13,0.9998449087142944,0.25431200861930847,10.241172525298484,1.4514413923450926,1.124258016644053,3.7521792435688814,4.4047898580003695,4.078255699364902,0.09237208962440491,0.693772554397583,0.7818718552589417,0.6464901566505432,0.4341626763343811,0.8489363193511963,0.9833251237869263,0.6426712870597839,0.41991856694221497,0.9971430897712708,0.5934593677520752,0.38370823860168457,0.008977390825748444,0.32679012417793274,0.02949882298707962,0.009154831059277058,0.9915568828582764,0.009536500088870525,0.796721875667572,0.6213061213493347,0.9866572022438049,0.5790011882781982,0.17529582977294922,0.9531992673873901,0.9889574646949768,0.9943063855171204,0.6455098986625671,0.9911337494850159,0.7297356724739075,0.7018786668777466,0.9992535710334778,0.9895164370536804," ","[(14,)]",['-'],"[(14, 15, 16, 17, 18, 19)]",['-'],"[(15, 14, 16, 17, 18, 20, 12, 13), (15, 14, 16, 18, 19, 20, 12, 13), (14,), (15, 14, 16, 17), (13, 14, 15, 16, 17, 18, 20, 12), (13, 14, 15, 16, 17, 18, 20, 12), (13, 14, 15, 16, 18, 19, 20, 12)]",['-'],"[(15, 14, 16, 17, 18, 20, 12, 13), (8, 7, 6, 5, 4, 10, 9)]",['-'],0.888,0.972,0.94,0.512,0.753,0.953,0.936 O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,462.08,419.30090574598813,1.102024807644769,12,7,207.35,4,331,10,12,0,25,0.16,5,0,0.253,3.997,0.238,91.385,1.819,"[(24, 23, 22, 9, 8, 7, 25, 26), (6, 7, 8, 9, 10, 11, 19, 20, 22, 23, 25), (16, 15, 14, 13, 12, 18, 17)]",['-'],"[(8, 9, 22, 23, 25, 7, 26, 24), (22, 9, 8, 7, 25, 23, 26, 6, 5)]","[(8, 9, 22, 23, 25, 7, 26, 24)]",1,0,1,0,-2.908484224255629,1.2318478273791509,0.8936335849732124,250.08619249960464,344.2544442758368,3.863513979490875,3.4342348457143377,-6.649899802182558,-5.037559417971969,0.9999945163726807,2.9486633579267618e-08,0.46604982018470764,0.03979086875915527,0.3490488529205322,0.7034091949462891,0.9500580169260502,0.01669767126441002,0.03123047761619091,0.1366814225912094,0.0019413171103224158,6.596282037207857e-05,0.9040634632110596,82.78585567287642,0.01568290903785576,13.645601153343904,0.0012875543907284737,5.7841141654080275e-08,4.664130699438829e-07,2.336256743618037e-09,5.076345246379788e-07,0.009793378412723541,3.042548087250907e-06,0.0005610406515188515,0.0025257717352360487,2.4206613602473226e-07,0.0026259629521518946,2.5571936258135903e-17,0.7805817723274231,0.003471777541562915,1.9084198159783394,3.7167084344140022,0.1791672735671357,2.7310090576956423,4.032245790937336,3.3400452041644866,0.008842330425977707,0.0538155771791935,0.9171207547187805,0.4865507483482361,0.09357307851314545,0.12502256035804749,0.9719508290290833,0.046365682035684586,0.0003335460787639022,0.8624541759490967,0.06162728741765022,0.39780911803245544,0.0032259966246783733,0.5322683453559875,0.07562931627035141,0.4616103172302246,0.8996448516845703,0.1040678322315216,0.18095283210277557,0.2341814488172531,0.3948099613189697,0.0009250710718333721,0.00014728156384080648,0.3816586136817932,0.4867308735847473,0.03075919672846794,0.032683126628398895,0.6851428747177124,0.0009258629288524389,0.00045610780944116414,0.2395872175693512,0.8060594797134399," ","[(3, 4, 5), (23,)]",['-'],['-'],['-'],"[(5,), (24, 23, 25, 26, 7, 8, 9, 22), (24, 23, 25, 7, 6, 5, 8, 9, 22), (26, 25, 7, 6, 5, 8, 9, 22, 23), (23,), (24, 23, 25, 26), (8,), (7, 25, 26, 23, 24, 22, 9, 8), (7, 25, 26, 23, 24, 22, 9, 8)]","[(3,), (28, 27, 5)]","[(24, 23, 25, 26, 7, 8, 9, 22), (16, 15, 14, 13, 12, 18, 17)]",['-'],0.392,0.334,0.938,0.883,0.29,0.946,0.473 COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,476.1,436.59689096984545,1.0904795930690283,12,6,196.35,5,331,10,12,0,25,0.2,5,0,0.217,4.034,0.273,90.643,1.758,"[(25, 24, 23, 10, 9, 8, 26, 27), (7, 8, 9, 10, 11, 12, 20, 21, 23, 24, 26), (17, 16, 15, 14, 13, 19, 18)]",['-'],"[(9, 10, 23, 24, 26, 8, 27, 25), (23, 10, 9, 8, 26, 24, 27, 7, 6)]","[(9, 10, 23, 24, 26, 8, 27, 25)]",1,0,1,0,-3.5103956730527583,1.264952758295483,0.8511511337507698,244.87062779881762,353.85393473555916,6.273761927724334,4.394692035598759,-6.394254841363795,-5.311153062009831,0.9950745701789856,0.00026869538123719394,0.4613839089870453,0.051715075969696045,0.5987091958522797,0.9622686170041561,0.996869730995968,0.9348886609077454,0.9690486192703247,0.7074536681175232,0.1839713454246521,0.00033500054269097745,0.5141112208366394,84.887053614815,0.02225258046368382,13.301766391978015,0.0006474035326391459,1.4886608141750912e-06,1.1085996447945945e-05,4.731109948252765e-10,4.82684356484242e-07,0.0018672344740480185,4.415676357893972e-06,0.0011143310694023967,0.01259631384164095,8.198801992875815e-07,0.36598309874534607,5.844387749326304e-19,0.7409149408340454,0.002020097803324461,2.8494793038924207,3.548373053814217,0.5561453053309842,3.217187604906231,4.58102091130689,3.978424108971579,0.030221832916140556,0.2694796025753021,0.9387913942337036,0.6719040870666504,0.11091666668653488,0.27055981755256653,0.9531515836715698,0.10382400453090668,0.0004387156805023551,0.8849974870681763,0.0683567225933075,0.40373289585113525,0.010276412591338158,0.31893590092658997,0.10746839642524719,0.39118528366088867,0.937724769115448,0.11594244092702866,0.24499931931495667,0.4919327199459076,0.678889274597168,0.019134514033794403,0.0009830283233895898,0.6274752020835876,0.8157662153244019,0.2852597236633301,6.464309990406036e-05,0.37628549337387085,0.059327349066734314,0.006261687260121107,0.5295034646987915,0.8442324995994568," ","[(4, 5, 6), (24,)]",['-'],['-'],['-'],"[(6,), (25, 24, 26, 27, 8, 9, 10, 23), (25, 24, 26, 8, 7, 6, 9, 10, 23), (27, 26, 8, 7, 6, 9, 10, 23, 24), (24,), (25, 24, 26, 27), (9,), (8, 26, 27, 24, 25, 23, 10, 9), (8, 26, 27, 24, 25, 23, 10, 9)]","[(4,), (29, 28, 6)]","[(25, 24, 26, 27, 8, 9, 10, 23), (17, 16, 15, 14, 13, 19, 18)]",['-'],0.571,0.333,0.949,0.887,0.127,0.826,0.536 COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1,268.07,273.6920819102611,0.9794583684298749,4,1,59.67,2,331,10,4,0,18,0.1111111111111111,0,0,0.775,2.013,0.062,16.0,0.949,"[(1, 2, 19, 18, 17, 10, 9, 7, 6, 4, 3)]",['-'],['-'],['-'],0,1,0,0,-4.839901383319992,3.20805055007792,3.736975815575451,184.3120215021199,331.0849982944916,7.477629526314582,3.177074322993752,-4.779017281937561,-4.67652609911215,0.06633029878139496,0.9592524766921997,0.06664066016674042,0.007409930229187012,0.0514063835144043,0.44775867462158203,0.8242971301078796,0.9872135519981384,0.9986234903335571,0.9538167119026184,0.99030601978302,0.20361074805259705,0.8569313287734985,98.50919906455192,-0.11429315047343114,0.8120506387143702,0.9999985694885254,0.7923191785812378,0.9836618304252625,0.015404765494167805,0.038190267980098724,0.9782414436340332,0.8117090463638306,0.9821991324424744,0.9825133085250854,0.0006917471764609218,0.37017250061035156,7.60741822887212e-05,0.9714741110801697,0.7149930596351624,5.281810248171279,0.7459806121363091,1.4283834005596363,4.043874696824782,4.97682316078884,4.482993625922619,0.13016803562641144,0.5239754915237427,0.9346814155578613,0.6431522965431213,0.5133945941925049,0.7249953150749207,0.42356622219085693,0.8096240758895874,0.32238802313804626,0.9878169894218445,0.7715111374855042,0.46404457092285156,0.11757909506559372,0.08411511778831482,0.1905139684677124,0.08848463743925095,0.8050972819328308,0.05660742521286011,0.210717111825943,0.46851247549057007,0.9802661538124084,0.48357462882995605,0.2783748507499695,0.41383203864097595,0.9454002976417542,0.15329493582248688,0.6041668653488159,0.8661670684814453,0.8134232759475708,0.5098932385444641,0.9677826166152954,0.7918418049812317," ",['-'],['-'],['-'],['-'],"[(5, 4, 3, 2, 1, 0, 19, 18, 6)]",['-'],"[(5, 4, 3, 2, 19, 18, 6)]",['-'],0.456,0.962,0.837,0.72,0.6,0.931,0.514 O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,594.16,543.5274979436035,1.0931553642602458,15,11,271.2,5,331,10,15,0,30,0.16666666666666666,10,1,0.147,4.818,0.444,122.949,1.514,"[(26, 25, 13, 12, 11, 3, 2, 1, 41, 39, 27), (8, 7, 6, 5, 4, 10, 9)]","[(17, 18, 19, 20, 21, 22, 23, 24, 31, 32, 33, 34, 35, 36)]",['-'],['-'],1,0,1,1,-3.0913185095164466,0.4871176460427258,-0.574636916304081,232.55400134332848,422.67261027179427,3.65135293571457,5.006938047297057,-6.565267548591358,-4.989255291557775,0.9999994039535522,5.309072070858178e-10,0.6614972949028015,0.9871280519291759,0.453663170337677,0.9992621177225374,0.9982027561636642,0.01628858968615532,0.9966771602630615,2.68142503045965e-05,0.000998257426545024,0.003155363257974386,0.48044654726982117,83.18989662401245,0.05823162340074179,14.424317429345813,0.00048246211372315884,5.276004078069718e-09,4.712478407498111e-09,7.750672881279286e-10,1.1943768186029047e-05,0.0003670325968414545,2.6193617941316916e-06,6.370439677994e-06,0.010656315833330154,2.6224111593364796e-07,3.4188508379884297e-06,9.533518461494177e-23,0.9531017541885376,0.007171179633587599,1.8889881533779769,8.017483880240883,0.2729228535563921,2.64452548037824,4.38049789893715,3.3949192954658605,0.004103840794414282,0.022011520341038704,0.9598874449729919,0.9026702642440796,0.007155545987188816,0.018976371735334396,0.9985925555229187,0.13586120307445526,1.987394426805622e-08,0.0789257287979126,0.0017647822387516499,0.6546472311019897,0.00044534809421747923,0.982284665107727,0.1579216867685318,0.539546012878418,0.9528182148933411,0.1242411881685257,0.47280365228652954,0.3985276222229004,0.2125372737646103,0.8380886912345886,0.13996180891990662,0.6934095621109009,0.9921358823776245,0.8033862113952637,0.0011328840628266335,0.6188772916793823,0.03095688298344612,0.0075836265459656715,0.5914183259010315,0.5420393943786621," ","[(14, 15, 16), (25,)]",['-'],['-'],['-'],"[(26, 25, 27, 39, 40, 41, 12, 13), (25,), (13, 25, 26, 27, 39, 40, 41, 12)]","[(14,), (18, 17, 16), (13, 14)]","[(8, 7, 6, 5, 4, 10, 9)]",['-'],0.626,0.145,0.627,0.598,0.267,0.323,0.326 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O,578.16,534.737270992113,1.0812038572275382,14,9,239.97,5,331,10,14,0,30,0.16666666666666666,10,1,0.175,4.733,0.444,119.436,2.15,"[(17, 16, 15, 34, 33, 25, 24, 22, 21, 19, 18), (30, 29, 28, 27, 26, 32, 31)]",['-'],['-'],['-'],1,0,1,1,-3.046186457070385,1.1354961200574656,0.8405763478593347,206.48881499870373,322.2602795858418,4.70368818005698,4.776296610063287,-6.69840854228884,-5.009029625030403,0.9994640946388245,2.990726102325425e-07,0.6851822137832642,0.37089288234710693,0.3464888334274292,0.9926975197158754,0.9954683859832585,0.990911602973938,0.9989940524101257,0.14315982162952423,0.0009837310062721372,0.013008693233132362,0.16599707305431366,85.80496934415368,-0.08051098724256399,10.656704988824591,0.0012079615844413638,1.6932310245465487e-05,8.676352990732994e-06,1.1317958978906972e-06,2.983433660119772e-05,0.0011953902430832386,0.003966685384511948,6.77119824104011e-05,0.008243895135819912,3.988015578215709e-06,0.13379013538360596,5.664923677602565e-18,0.9907246232032776,0.2408590465784073,2.0396838061137914,4.159588159498494,0.42018884120285316,2.9387180795727073,4.423937505365289,3.6735398456348265,0.00679948553442955,0.12512169778347015,0.9488435387611389,0.8076897263526917,0.037131983786821365,0.08677417784929276,0.9906715154647827,0.09519046545028687,7.3444939516775776e-06,0.7245679497718811,0.04511827975511551,0.4465484917163849,0.00026576389791443944,0.8020431399345398,0.1323907971382141,0.5369690656661987,0.9114519357681274,0.21948617696762085,0.5282765626907349,0.6634337902069092,0.630856990814209,0.702547550201416,0.05690726637840271,0.6869400143623352,0.9761132597923279,0.8260115385055542,0.007408370263874531,0.9622224569320679,0.5140095949172974,0.021146006882190704,0.9258607029914856,0.985755980014801," ","[(1, 2, 3), (16,)]",['-'],['-'],['-'],"[(3,), (17, 16, 18, 19, 20, 21, 34, 15), (16,), (15, 16, 17, 18, 19, 20, 21, 34)]","[(1,), (7, 6, 5), (15, 14)]","[(17, 16, 15, 34, 21, 19, 18)]",['-'],0.608,0.15,0.829,0.555,0.244,0.291,0.43 COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,284.07,282.4823088617516,1.0056204975973395,5,2,79.9,2,331,10,5,0,18,0.1111111111111111,0,0,0.756,2.288,0.062,17.0,1.401,"[(7, 6, 5, 3, 2, 1, 20, 8), (4, 3, 5, 6, 8, 20, 2, 1), (4, 3, 2, 20, 19, 12, 11, 9, 8, 6, 5)]",['-'],"[(6, 8, 20, 2, 3, 5, 4, 1, 0)]",['-'],0,0,0,0,-4.319443035171047,2.791582189149029,3.2664034180580375,212.40506085605148,353.5902830515569,7.046684484103083,3.5844139761465095,-4.933052311242618,-4.75692091938405,0.18989010155200958,0.8384590744972229,0.2821117341518402,0.002362489700317383,0.058812737464904785,0.47552382946014404,0.6618862748146057,0.5984316468238831,0.9029280543327332,0.8233460187911987,0.9784584641456604,0.6857869029045105,0.9344368577003479,98.59021090796284,-0.31057733024440826,0.7205307766936075,0.9999983310699463,0.024167500436306,0.9384639263153076,0.0021679054480046034,0.031892772763967514,0.9963964819908142,0.6035405993461609,0.9941376447677612,0.589377224445343,0.04251300171017647,0.9183480739593506,6.638049671892077e-05,0.9391210675239563,0.6924896836280823,3.3002232614443576,1.3354800096400392,1.189930269805287,3.982533927698425,4.79080404961875,4.326598287720271,0.06561864912509918,0.47673022747039795,0.8413110971450806,0.581234872341156,0.5033090710639954,0.6899763941764832,0.5399174690246582,0.6709492206573486,0.12486811727285385,0.9803791046142578,0.8202046155929565,0.43982625007629395,0.10379628092050552,0.09203136712312698,0.18441765010356903,0.1078791469335556,0.900260865688324,0.08770650625228882,0.3002128303050995,0.543109655380249,0.9824641346931458,0.37099722027778625,0.14779242873191833,0.3546697199344635,0.8894031047821045,0.12119791656732559,0.569831371307373,0.8568601608276367,0.4319685399532318,0.7069871425628662,0.9910934567451477,0.7674378752708435," ","[(3,)]",['-'],['-'],['-'],"[(4, 3, 5, 6, 7, 8, 20, 2), (7, 6, 5, 3, 2, 1, 0, 20, 8), (4, 3, 2, 1, 0, 20, 8, 6, 5), (3,), (3,), (5, 3, 4, 2, 1, 20, 8, 6), (2, 3, 4, 5, 6, 7, 8, 20), (3, 4, 2, 1, 0, 20, 8, 6, 5), (6, 7, 5, 3, 2, 1, 0, 20, 8)]",['-'],"[(4, 3, 2, 20, 8, 6, 5)]",['-'],0.39,0.561,0.818,0.688,0.485,0.956,0.682 COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,608.17,560.8234831674608,1.0844232066837358,15,8,238.2,7,331,10,15,0,30,0.23333333333333334,10,0,0.159,4.686,0.464,118.585,1.778,"[(42, 41, 40, 5, 4, 3, 2, 1), (15, 14, 37, 38, 39, 6, 7, 8, 10, 11, 13), (1, 2, 3, 4, 5, 40, 41)]",['-'],"[(5, 4, 3, 2, 41, 40, 42, 1, 0)]",['-'],1,0,1,1,-2.8125227189390376,1.1426098779351284,0.7322727845196155,202.60807961150886,334.9701601528742,5.151874324653605,4.803618765781237,-6.292811349180998,-5.302635011947007,0.9981657862663269,0.0003946437209378928,0.9277030229568481,0.8286597579717636,0.1587984561920166,0.9726543854922056,0.9955346882343292,0.9993477463722229,0.9999594688415527,0.44199034571647644,0.003329300321638584,4.3978365283692256e-05,0.3704201579093933,80.23301077509359,-0.1290889899384883,16.1160235914009,9.367253639425144e-09,4.0564393088970974e-07,6.658385398594646e-09,4.0048386829028004e-10,9.892715979731292e-09,1.556767870170006e-07,9.346089200334973e-07,5.511216136233621e-11,1.2509713087638374e-06,2.030249197559897e-05,0.07833023369312286,5.60503816960349e-25,0.5243379473686218,0.00959401298314333,1.3436842906147124,4.801179428255599,0.37815872842951426,2.97221114187528,4.447383086083716,3.649573225812064,0.02167552150785923,0.17093920707702637,0.9485574960708618,0.8961909413337708,0.008016448467969894,0.018563637509942055,0.942234456539154,0.05124052241444588,8.629652370473195e-07,0.17507752776145935,0.004280819557607174,0.33574002981185913,0.00016447440430056304,0.9456307291984558,0.08657979220151901,0.44977134466171265,0.35159268975257874,0.22800683975219727,0.2875593304634094,0.3313354551792145,0.8878518342971802,0.16960497200489044,0.05387003347277641,0.07512274384498596,0.5295329093933105,0.026359211653470993,0.0002525213931221515,0.1581442803144455,0.013292462565004826,0.043227940797805786,0.5104754567146301,0.12918396294116974," ","[(16, 17, 18)]",['-'],['-'],['-'],"[(16,), (12, 11, 13, 14, 15, 16, 37, 38, 10), (42, 41, 2, 1, 0, 3, 4, 5, 40), (3,), (3, 2, 1, 41, 42, 40, 5, 4), (41, 42, 2, 1, 0, 3, 4, 5, 40)]","[(16,), (26, 25, 23)]","[(12, 11, 10, 38, 37, 14, 13)]",['-'],0.627,0.315,0.965,0.793,0.075,0.264,0.357 COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O,284.07,282.4823088617516,1.0056204975973395,5,2,79.9,2,331,10,5,0,18,0.1111111111111111,0,0,0.756,2.246,0.062,17.0,1.315,"[(4, 3, 5, 6, 18, 19, 2, 1), (1, 2, 19, 18, 16, 15, 8, 7, 6, 5, 3)]",['-'],"[(6, 5, 3, 2, 19, 18, 20, 1, 0)]",['-'],0,0,0,0,-4.410758029754925,2.9252078626415705,3.2200258157643007,214.58754289833314,347.1776223280426,7.423732252982267,3.8078048311482897,-4.891471928287041,-4.733218183251511,0.0770014226436615,0.8264929056167603,0.21896232664585114,0.00228118896484375,0.0730515718460083,0.5982755720615387,0.928055889904499,0.8589630126953125,0.9638122916221619,0.8692077994346619,0.8599575161933899,0.4407103657722473,0.8556746244430542,98.79962873716212,-0.6183118994755236,0.47751562242354595,0.9997630715370178,0.6657245755195618,0.6315090656280518,0.002000269712880254,0.0043699233792722225,0.9790392518043518,0.0006403020233847201,0.9901279807090759,0.9913124442100525,0.007232349365949631,0.021515684202313423,1.7122438578098809e-07,0.9904026985168457,0.3835737407207489,4.134214519413353,0.985409421021453,1.1360311432214227,3.8700027957540812,4.6390729011098575,4.37292730811086,0.09031228721141815,0.5034938454627991,0.7879598736763,0.542050302028656,0.49110835790634155,0.6980520486831665,0.6920994520187378,0.6843457818031311,0.4198404550552368,0.9906072616577148,0.7485540509223938,0.43693965673446655,0.1082143560051918,0.09525913745164871,0.15289165079593658,0.07572878152132034,0.8615958094596863,0.05604233592748642,0.2814205288887024,0.5068134069442749,0.9544358253479004,0.2669773995876312,0.1899639219045639,0.4892009198665619,0.6792317032814026,0.05852127447724342,0.4408930242061615,0.8104521632194519,0.16203612089157104,0.6434119939804077,0.9923481941223145,0.7430458068847656," ","[(3,)]",['-'],['-'],['-'],"[(4, 3, 2, 19, 20, 18, 6, 5), (4, 3, 2, 1, 0, 19, 18, 6, 5), (3,), (3,), (3, 2, 1, 19, 20, 18, 6, 5), (5, 3, 4, 2, 19, 20, 18, 6), (3, 4, 2, 1, 0, 19, 18, 6, 5)]",['-'],"[(4, 3, 2, 19, 18, 6, 5)]",['-'],0.497,0.869,0.795,0.637,0.531,0.963,0.75 O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,448.1,413.14713774223935,1.08460148713306,11,8,201.28,3,331,10,11,0,24,0.125,5,0,0.247,4.072,0.286,91.0,2.014,"[(8, 7, 6, 5, 4, 11, 9, 10), (27, 26, 14, 13, 12, 3, 2, 1, 31, 29, 28), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",1,0,1,0,-3.6314548978511896,0.9778619661993728,0.6715569600671596,254.77082034077654,384.90592824902905,5.590271223583486,4.901564183584927,-6.208066686003523,-5.021638461281556,0.994862973690033,3.106685255716002e-07,0.23912182450294495,0.71641606092453,0.8220093548297882,0.9994877604185604,0.9994050467503257,0.4047966003417969,0.9957276582717896,0.04441726207733154,0.0017923427512869239,0.015551574528217316,0.6930102109909058,84.35659387192462,-0.01140004260614693,13.407850765505325,0.48639559745788574,0.00010614335769787431,3.642600461262191e-07,2.0116773669087706e-07,0.00016781188605818897,0.0032085427083075047,7.351115982601186e-06,0.00011362289660610259,0.11294040828943253,1.3295058920448355e-07,0.006226816680282354,2.515781490190613e-17,0.9164718389511108,0.11990475654602051,3.9325860092846776,4.944092494641772,0.5644836171199981,3.162962817897549,4.484141334345354,3.805039204644111,0.010500282049179077,0.17638491094112396,0.9506389498710632,0.8375629782676697,0.08167970925569534,0.2236713021993637,0.9972223043441772,0.2573816180229187,5.810035872855224e-05,0.8532059192657471,0.11455027014017105,0.5050030946731567,0.0009218841441906989,0.8371973037719727,0.05353661626577377,0.09073495864868164,0.9631873965263367,0.06176304072141647,0.7684811353683472,0.3856234550476074,0.5266412496566772,0.34100857377052307,0.14405599236488342,0.24096664786338806,0.7796552777290344,0.33896198868751526,0.005090142600238323,0.5269033312797546,0.0016883260104805231,0.20996442437171936,0.4476926028728485,0.15858402848243713," ","[(15, 16, 17), (7,)]",['-'],['-'],['-'],"[(8, 7, 9, 10, 11, 4, 5, 6), (27, 26, 28, 29, 30, 31, 13, 14), (7,), (8, 7, 9, 10), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5), (14, 26, 27, 28, 29, 30, 31, 13)]","[(15,), (19, 18, 17), (14, 15)]","[(8, 7, 9, 10, 11, 4, 5, 6), (8, 7, 6, 5, 4, 11, 9)]",['-'],0.645,0.166,0.931,0.837,0.275,0.547,0.614 COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC,298.08,299.7782940856089,0.9943348330445703,5,1,68.9,3,331,10,5,0,18,0.16666666666666666,0,1,0.804,2.133,0.118,17.0,1.085,"[(18, 17, 16, 4, 3, 2, 19, 20), (1, 2, 3, 4, 5, 6, 13, 14, 16, 17, 19)]",['-'],"[(4, 3, 2, 19, 17, 16, 18, 20, 21)]",['-'],0,1,0,0,-4.388479560412724,2.8740625135396396,3.306830899724136,162.2402832007328,335.4448299813922,7.332769294612473,3.237727132236396,-4.880350674320104,-4.694615493323806,0.0573723204433918,0.9927560687065125,0.09575760364532471,0.005340635776519775,0.04380279779434204,0.24068933725357056,0.8323748558759689,0.9747944474220276,0.9978241920471191,0.9572356343269348,0.9959474205970764,0.4129484295845032,0.9626196026802063,98.86633842213426,-0.3666274019955318,0.6281883481275728,0.9983830451965332,0.19502755999565125,0.899011492729187,0.017230136319994926,0.015498409047722816,0.8670008778572083,0.001925021642819047,0.9467067718505859,0.8665989637374878,0.446159690618515,0.02386724017560482,0.00011403492680983618,0.971718430519104,0.4981921911239624,4.814082634434962,1.0063810167714997,1.3535684168496884,4.002474165518581,4.830713239905401,4.456808263696608,0.11752279847860336,0.5028650760650635,0.8311546444892883,0.5006930828094482,0.4808962047100067,0.6455075740814209,0.5967280864715576,0.7277591228485107,0.43898022174835205,0.9810556769371033,0.7083762288093567,0.4622909724712372,0.23759868741035461,0.10938364267349243,0.23966147005558014,0.10841164737939835,0.7281754016876221,0.06337371468544006,0.18331079185009003,0.43037474155426025,0.9736962914466858,0.5259552001953125,0.2302122414112091,0.31632277369499207,0.7361292243003845,0.03938029706478119,0.22927553951740265,0.7771376967430115,0.7905833721160889,0.6015815138816833,0.976540744304657,0.786562442779541," ",['-'],['-'],['-'],['-'],"[(18, 17, 19, 2, 1, 0, 3, 4, 16), (18, 17, 19, 20, 21, 2, 3, 4, 16), (2,), (2, 19, 20, 17, 18, 16, 4, 3), (17, 18, 19, 20, 21, 2, 3, 4, 16)]",['-'],"[(18, 17, 16, 4, 3, 2, 19)]",['-'],0.259,0.824,0.726,0.652,0.373,0.959,0.518 O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,448.1,413.14713774223935,1.08460148713306,11,7,190.28,4,331,10,11,0,24,0.16666666666666666,5,0,0.261,3.924,0.286,87.63,1.972,"[(8, 7, 6, 5, 4, 11, 9, 10), (16, 15, 14, 13, 12, 3, 2, 1, 31, 29, 28), (8, 7, 6, 5, 4, 11, 9)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",1,0,1,0,-3.596647705918955,1.2421232302873548,0.9064275193717171,248.08058370938141,357.80695554427587,6.278845111418814,4.4162564794429375,-6.339268537344914,-5.08414329103506,0.9823190569877625,4.9869235226651654e-05,0.19180047512054443,0.7723893225193024,0.8099535554647446,0.9992264087195508,0.9989898011554033,0.9996535778045654,0.999976396560669,0.6940882802009583,0.0008332926663570106,0.0019123262027278543,0.4542057514190674,81.07989374994364,-0.04830937879399899,16.142490226707697,0.0005849531153216958,0.0001301317970501259,2.651001409503806e-07,4.293997051263432e-07,1.5911069795038202e-06,3.9637227018829435e-05,4.7604789870092645e-06,8.442187390755862e-05,0.004159535281360149,1.0760363977624365e-07,0.018398068845272064,2.018890125763069e-17,0.4979220926761627,0.007257281802594662,3.646165771372706,3.844934310125567,0.5050418530226473,3.118288132586236,4.539787566292109,3.748048096940624,0.01882115937769413,0.16992591321468353,0.9835171699523926,0.9203563332557678,0.04576053097844124,0.10306138545274734,0.9983822107315063,0.3417287766933441,3.913535692845471e-05,0.6839256882667542,0.0284719280898571,0.5721288323402405,0.0005569442291744053,0.8912976384162903,0.08530896157026291,0.19827966392040253,0.9538359045982361,0.043276190757751465,0.6729688048362732,0.36176973581314087,0.7240626811981201,0.3464590609073639,0.20386096835136414,0.4581920802593231,0.6689366102218628,0.2658957242965698,0.0029259040020406246,0.5564966797828674,0.002535801148042083,0.12077908217906952,0.4217028319835663,0.17275574803352356," ","[(17, 18, 19), (7,)]",['-'],['-'],['-'],"[(17,), (8, 7, 9, 10, 11, 4, 5, 6), (30, 29, 28, 15, 16, 17, 14, 13, 31), (7,), (8, 7, 9, 10), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]","[(17,), (21, 20, 19)]","[(8, 7, 9, 10, 11, 4, 5, 6), (8, 7, 6, 5, 4, 11, 9)]",['-'],0.69,0.313,0.989,0.855,0.296,0.606,0.771 O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,446.08,410.5106787944976,1.0866465186970409,11,6,187.12,4,331,10,11,0,25,0.16,5,0,0.299,3.893,0.238,88.0,1.719,"[(23, 22, 21, 9, 8, 7, 24, 25), (6, 7, 8, 9, 10, 11, 18, 19, 21, 22, 24)]",['-'],"[(8, 9, 21, 22, 24, 7, 25, 23), (21, 9, 8, 7, 24, 22, 25, 6, 5)]","[(8, 9, 21, 22, 24, 7, 25, 23)]",1,0,1,0,-2.304475636197383,1.6165065703521655,1.3008456964170714,181.98203938197628,303.601589007363,3.5799117946283703,4.558929059417802,-6.759709647298825,-5.205381630984292,0.9999716281890869,3.6497324344964e-06,0.27783334255218506,0.00819385051727295,0.05806618928909302,0.5366458594799042,0.7732115834951401,0.021910056471824646,0.05579155683517456,0.30371567606925964,0.04859380051493645,0.0009926556376740336,0.9758654832839966,90.05985401682804,-0.21986053658380691,6.91610022873044,0.011200790293514729,1.257421899936162e-06,6.570395271410234e-06,1.81118355868648e-08,7.797691523592221e-07,0.17644113302230835,1.6055422747740522e-05,0.0002660577301867306,0.00012354021600913256,1.90746141015552e-05,0.025358345359563828,1.0631882168003672e-14,0.2634516954421997,0.004977541975677013,1.7358818789607549,3.396821286056559,0.21146099507022642,2.8926668509523554,4.193443574872584,3.428365337457966,0.009341105818748474,0.05411473289132118,0.9629502296447754,0.4998176693916321,0.09965475648641586,0.0913623496890068,0.9658637642860413,0.04522514343261719,0.0003479780280031264,0.762700617313385,0.06258056312799454,0.4288170337677002,0.0038551201578229666,0.5104182362556458,0.13212478160858154,0.5839526653289795,0.7673213481903076,0.1048378199338913,0.15103697776794434,0.10549730062484741,0.24814091622829437,0.00022283174621406943,0.00023168620828073472,0.050024379044771194,0.021930331364274025,0.00016580968804191798,0.027711758390069008,0.2256111353635788,4.606765287462622e-05,0.0008429936715401709,0.018314970657229424,0.1547767072916031," ","[(3, 4, 5), (22,)]",['-'],['-'],['-'],"[(5,), (23, 22, 24, 25, 7, 8, 9, 21), (23, 22, 24, 7, 6, 5, 8, 9, 21), (25, 24, 7, 6, 5, 8, 9, 21, 22), (22,), (23, 22, 24, 25), (8,), (7, 24, 25, 22, 23, 21, 9, 8), (7, 24, 25, 22, 23, 21, 9, 8)]","[(3,), (27, 26, 5)]","[(23, 22, 24, 25, 7, 8, 9, 21), (23, 22, 21, 9, 8, 7, 24)]",['-'],0.357,0.301,0.828,0.859,0.242,0.955,0.337 O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c3OC(c3ccc(O)cc3)CC4=O)c2)Oc2cc(O)cc(O)c21,542.12,527.0891062235306,1.0285167983913805,10,6,173.98,3,331,10,10,0,36,0.08333333333333333,2,0,0.207,3.9,0.133,116.471,1.383,"[(14, 13, 11, 10, 17, 16, 28, 29, 27), (8, 7, 6, 5, 4, 30, 9)]","[(0, 1, 2, 3, 4, 5, 6, 7, 9, 30, 31, 32, 33, 34, 36, 37, 39), (7, 8, 11, 12, 14, 15, 23, 24, 34, 35)]",['-'],['-'],1,0,1,1,-5.756870084536178,3.1664622298696212,4.035399587616698,357.14273320695526,523.0404545255219,9.577240760348209,4.011041751232247,-5.529345303368532,-4.851209378534024,0.2552068829536438,0.9603025913238525,0.028606707230210304,0.0001531839370727539,0.0020577311515808105,0.9822841919958591,0.9999687164199713,0.984126091003418,0.9999805688858032,0.9998888969421387,0.9918799996376038,1.1881058526341803e-05,0.9573103189468384,95.55913012452253,-0.054183759479841706,6.92559424857653,0.9796726703643799,0.9895490407943726,0.9472220540046692,0.0001529534492874518,0.9993040561676025,0.9968538880348206,0.002167741535231471,0.974989652633667,0.9999954700469971,2.8376225813531164e-08,0.7886092662811279,4.102552499107848e-12,0.8923747539520264,0.9969434142112732,1.8236445869745954,1.9448053174651385,1.3201086193477756,4.191179120268834,4.827858987054499,4.276055071855312,0.13246649503707886,0.6146078705787659,0.7942603230476379,0.8244876861572266,0.8600187301635742,0.9744120240211487,0.6733957529067993,0.6422467827796936,2.7607197239376546e-07,0.9300788640975952,0.9137664437294006,0.7919544577598572,0.08132608234882355,0.5827474594116211,0.06902695447206497,0.5605042576789856,0.9995001554489136,0.3277406394481659,0.9736777544021606,0.9919205904006958,0.993367612361908,0.12802255153656006,0.0341271348297596,0.5839132070541382,0.9954193830490112,0.7594550848007202,0.015469026751816273,0.9691047072410583,0.6610904335975647,0.1800583153963089,0.9999048709869385,0.2604982554912567," ","[(7,)]",['-'],['-'],['-'],"[(2, 1, 0, 39), (12, 11, 13, 14, 15, 16, 17, 10), (12, 11, 10, 17, 18, 19, 16, 14, 13), (11,), (8, 7, 9, 10, 11, 12), (4, 3, 31, 32), (10, 11, 12, 13, 14, 15, 16, 17)]",['-'],"[(8, 7, 6, 5, 4, 30, 9)]",['-'],0.99,0.606,0.611,0.696,0.494,0.934,0.008 COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)cc1,552.11,539.1121735519043,1.0241096882722205,10,5,170.8,4,331,10,10,0,36,0.1111111111111111,0,0,0.19,2.989,0.032,36.0,1.116,"[(15, 14, 16, 37, 38, 6, 7, 8, 10, 11, 13), (1, 2, 3, 4, 5, 39, 40)]","[(11, 12, 14, 15, 25, 26, 28, 29, 35, 36)]",['-'],['-'],0,0,1,1,-5.790524434791636,3.122905658372184,4.720760573063075,421.5309860033011,537.0092749085809,8.286347563736156,0.7803936721528535,-5.1021997700184905,-4.799741551898492,0.26305079460144043,0.009576384909451008,0.7277886867523193,0.0035521984100341797,0.6399971842765808,0.9856935711577535,0.9988862277241424,0.8343204855918884,0.9903421401977539,0.9851607084274292,0.9522536396980286,0.0001394608261762187,0.9111325740814209,97.20752022113318,-0.28884598235091674,1.7341031391153585,1.0,0.7593023180961609,0.0460788831114769,9.422772961897863e-08,0.01045056339353323,0.7775941491127014,0.9985160231590271,0.9999949932098389,0.9999513626098633,1.2394155419315211e-05,0.05099765211343765,5.2684042024797595e-12,0.9999998807907104,0.9716240167617798,1.586522927346437,1.828528283389565,1.287615449168475,4.546232773793379,5.081958678977417,4.783846917787899,0.05769437551498413,0.44790229201316833,0.9930540919303894,0.8449525833129883,0.6221972107887268,0.9830111265182495,0.39327701926231384,0.878641664981842,0.0014602085575461388,0.9925733804702759,0.9428635239601135,0.4494270086288452,0.0037662293761968613,0.04682271182537079,0.03782234340906143,0.024038098752498627,0.9995860457420349,0.1753961443901062,0.7219092845916748,0.9593017101287842,0.9994691014289856,0.8294234275817871,0.5385105013847351,0.9192201495170593,0.9971275925636292,0.8314573168754578,0.8086106181144714,0.9979785084724426,0.9518762230873108,0.9105541110038757,0.9999574422836304,0.9950340986251831," ","[(11,)]","[(10,)]",['-'],['-'],"[(12, 11, 13, 14, 15, 16, 37, 10), (11,), (15, 14, 16, 17, 35, 36), (10, 11, 12, 13, 14, 15, 16, 37)]",['-'],"[(12, 11, 10, 37, 16, 14, 13)]","[(10,), (10,), (10,)]",0.997,0.567,0.982,0.997,0.478,0.975,0.931 COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,566.12,556.4081587757616,1.0174545269889768,10,4,159.8,5,331,10,10,0,36,0.1388888888888889,0,0,0.203,2.966,0.062,36.0,1.012,"[(15, 14, 16, 38, 39, 6, 7, 8, 10, 11, 13), (1, 2, 3, 4, 5, 40, 41)]",['-'],['-'],['-'],0,0,1,1,-5.926788752494576,3.0025610432478294,4.53594251373759,384.34978554967955,526.6566610137395,8.175424911779066,1.2114275062204598,-5.044166069063229,-4.804107452986331,0.13303948938846588,0.06625829637050629,0.8055130243301392,0.00664675235748291,0.4087289571762085,0.9302249774336815,0.9932497600093484,0.6576716899871826,0.9779874086380005,0.9848777055740356,0.9802458882331848,0.00041439017513766885,0.9186166524887085,97.65992216974522,-0.1820464864732251,1.3568047587168204,0.9999997615814209,0.9406076669692993,0.00765314931049943,1.1505464669880894e-07,0.003631624160334468,0.9602447748184204,0.99947589635849,0.9999982118606567,0.9998465776443481,0.0003759378450922668,0.0074664996936917305,3.4339309173958554e-11,1.0,0.9730904698371887,1.2205493991532843,1.7597064252050294,1.2816019382918338,4.544578299010494,5.303700722001143,4.963822199807842,0.10021761804819107,0.47045257687568665,0.9964451193809509,0.8325063586235046,0.5814841389656067,0.9835135340690613,0.2257738560438156,0.900779664516449,0.0013390016974881291,0.9892045855522156,0.9360957741737366,0.46430501341819763,0.005956696346402168,0.047848787158727646,0.053540341556072235,0.022548167034983635,0.999457061290741,0.15213657915592194,0.637296736240387,0.9509735703468323,0.9997254014015198,0.756391167640686,0.5779374837875366,0.9460296630859375,0.9942652583122253,0.7964833974838257,0.5640236139297485,0.9972075819969177,0.9191617965698242,0.9657170176506042,0.9999582767486572,0.9971603155136108," ","[(11,)]","[(10,)]",['-'],['-'],"[(12, 11, 13, 14, 15, 16, 38, 10), (11,), (10, 11, 12, 13, 14, 15, 16, 38)]",['-'],"[(12, 11, 10, 38, 16, 14, 13)]","[(10,), (10,), (10,)]",0.996,0.478,0.967,0.998,0.378,0.974,0.931 COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,552.11,539.1121735519043,1.0241096882722205,10,5,170.8,4,331,10,10,0,36,0.1111111111111111,0,0,0.19,3.01,0.032,36.0,1.135,"[(15, 14, 16, 17, 18, 6, 7, 8, 10, 11, 13), (1, 2, 3, 4, 5, 19, 20)]","[(11, 12, 14, 15, 22, 23, 25, 26, 35, 36)]",['-'],['-'],0,0,1,1,-5.499882852877703,2.7140293554666015,4.629986665187213,451.8725236378822,593.5756892627628,8.61875129438012,1.073552248299281,-5.042736292269049,-4.793402881838523,0.5829601883888245,0.0034396022092550993,0.6962152123451233,0.0003533363342285156,0.43711763620376587,0.9204742684960365,0.996386049548164,0.723720133304596,0.9572362899780273,0.9617769718170166,0.9678387641906738,0.0003932253166567534,0.934040367603302,96.72749407805054,-0.36257687302816344,2.5146907219671553,1.0,0.48277747631073,0.007885538972914219,2.210415459558135e-07,0.0005479958490468562,0.4455219507217407,0.995719850063324,0.9999212026596069,0.9999819993972778,1.5709942090325058e-05,0.004927521105855703,7.146279553359169e-13,0.9999974966049194,0.9127506017684937,1.546301002644082,1.9838132994395972,1.2402226792990638,4.536768133859161,4.9314815062608695,4.697775521634934,0.07513036578893661,0.4920921325683594,0.9885542988777161,0.774663507938385,0.6302593350410461,0.9879282116889954,0.4272701144218445,0.8690261840820312,0.001278421957977116,0.9945717453956604,0.8955162763595581,0.47026485204696655,0.004317015875130892,0.043914616107940674,0.022729353979229927,0.008648253045976162,0.9998829364776611,0.10814875364303589,0.701231837272644,0.977663516998291,0.9997959733009338,0.8881551027297974,0.6117774248123169,0.9946275353431702,0.9997857213020325,0.9975516200065613,0.8560437560081482,0.9996600151062012,0.9941535592079163,0.9454642534255981,0.9999986886978149,0.9997907280921936," ","[(11,)]","[(10,)]",['-'],['-'],"[(12, 11, 13, 14, 15, 16, 17, 10), (11,), (10, 11, 12, 13, 14, 15, 16, 17)]",['-'],"[(12, 11, 10, 17, 16, 14, 13)]","[(10,), (10,), (10,)]",0.996,0.41,0.978,0.996,0.431,0.96,0.926 COc1c2c(cc3oc(-c4ccccc4)cc(=O)c13)OC(C)(C)C=C2,334.12,348.97909013406405,0.9574212594561016,4,0,48.67,2,331,14,4,0,23,0.08695652173913043,0,1,0.684,2.687,0.19,47.84,1.933,"[(19, 4, 5, 6, 7, 8, 15, 16, 18, 2, 3)]",['-'],['-'],['-'],0,1,1,0,-5.348786351261619,3.7480014541107334,4.589608918156654,122.6936114669804,344.6723465129163,8.532118283799036,4.074896846978474,-4.716862133546931,-4.6700354621037,0.1309766173362732,0.9942777752876282,0.015751615166664124,0.0010930299758911133,0.18034452199935913,0.7144960761070251,0.9552635103464127,0.9942036271095276,0.9973999261856079,0.9777854084968567,0.9998929500579834,0.6839717030525208,0.9728392362594604,98.75186145173633,0.2962905240349546,0.7854104578823113,0.9996212720870972,0.07949022203683853,0.999971866607666,0.0008615990518592298,0.2862386703491211,0.9524291157722473,0.7157570123672485,0.6333651542663574,0.9797300100326538,0.002397148171439767,0.992682158946991,2.4588152882643044e-05,0.9980022311210632,0.8786665797233582,6.215946229481237,0.6803583923391318,2.1877223972537694,4.42293945226082,6.035588397246111,5.388849276368969,0.1797068566083908,0.5292573571205139,0.8499167561531067,0.5824521780014038,0.5663964748382568,0.6954375505447388,0.5522814393043518,0.8489764332771301,0.13227479159832,0.9440005421638489,0.7404853701591492,0.47973692417144775,0.3162941336631775,0.11980675160884857,0.23400062322616577,0.14696595072746277,0.7129970192909241,0.05841563269495964,0.10371320694684982,0.4574280381202698,0.9778671860694885,0.4965434968471527,0.3726305663585663,0.8787373900413513,0.829807460308075,0.23497751355171204,0.5253131985664368,0.9423209428787231,0.7686984539031982,0.6834575533866882,0.9835277199745178,0.7642196416854858," ",['-'],['-'],['-'],['-'],"[(23, 24, 3)]",['-'],['-'],['-'],0.812,0.732,0.831,0.791,0.358,0.708,0.158 CC1(C)C=Cc2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1,320.1,331.68310491020674,0.9650777964305945,4,1,59.67,1,331,14,4,0,23,0.043478260869565216,0,0,0.724,2.696,0.15,48.0,2.177,"[(23, 6, 5, 22, 21, 14, 13, 11, 10, 8, 7)]",['-'],['-'],['-'],0,1,1,0,-5.081875531645747,3.6581950495625914,4.5436127969135365,189.88783919982856,348.0952507816906,7.2979411514416785,3.9753518591188812,-4.850129588028971,-4.660592520781644,0.1328393667936325,0.9940462112426758,0.03018646128475666,0.0005906820297241211,0.5253294408321381,0.9819185920059681,0.9966002048458904,0.9938953518867493,0.9267028570175171,0.9414287209510803,0.9998410940170288,0.7443515062332153,0.9556632041931152,98.63381557538291,0.1963505900987324,0.720450017916941,0.9893423318862915,0.008356205187737942,0.9083859324455261,0.010437159799039364,0.04850619286298752,0.8731049299240112,0.6386520862579346,0.02209106832742691,0.35718509554862976,0.010150864720344543,0.996940016746521,0.00019351775699760765,0.6411960124969482,0.7749044299125671,4.641105473657653,0.7645996048963847,1.795610475200896,4.56706742763409,6.067022660206812,5.478267972340803,0.09823301434516907,0.4929361641407013,0.9481713771820068,0.6890466213226318,0.5885090231895447,0.7107508182525635,0.6369489431381226,0.8352954387664795,0.07781130820512772,0.9648834466934204,0.8056653738021851,0.4975350499153137,0.09469287097454071,0.10480119287967682,0.1860855519771576,0.12620313465595245,0.8836030960083008,0.08371635526418686,0.15078523755073547,0.4782204329967499,0.9941723942756653,0.7901304364204407,0.7186126112937927,0.9153742790222168,0.9387093186378479,0.5253739356994629,0.8815125823020935,0.9782293438911438,0.8201837539672852,0.8482991456985474,0.9964428544044495,0.8887987732887268," ",['-'],['-'],['-'],['-'],"[(9, 8, 7, 6, 23, 1, 5, 22, 10), (3, 4, 5)]",['-'],"[(9, 8, 7, 6, 5, 22, 10)]",['-'],0.788,0.811,0.906,0.833,0.387,0.964,0.187 CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O,420.16,433.1070259847327,0.9701066359861152,6,3,100.13,3,331,10,6,0,24,0.125,0,0,0.499,3.29,0.24,55.742,2.627,"[(24, 23, 22, 21, 20, 6, 5, 29, 28, 26, 25)]",['-'],['-'],['-'],0,0,1,0,-5.066655930189524,3.6312680145124965,4.704592990771644,254.51182904234412,392.1478999602217,8.736749185102708,3.7314274662852305,-5.115695926722283,-4.761564879592561,0.6017667651176453,0.4403330981731415,0.10564318299293518,0.0069693922996521,0.9815835487097502,0.9995936897757929,0.9999932358018668,0.999688982963562,0.9271016716957092,0.9950544834136963,0.9504690766334534,0.007751816883683205,0.9470478296279907,95.70363764744937,0.5298358791351186,4.554213529492265,0.976527988910675,1.214313851960469e-05,0.9999648332595825,0.8686478734016418,0.9980200529098511,0.1443869024515152,0.0008658778388053179,0.06888390332460403,0.6673184633255005,0.0029219421558082104,0.9999828338623047,6.344469483110515e-08,1.0,0.999995231628418,2.26110972678771,1.4677545665233913,1.8814412671917669,4.970773873328916,6.600128912277482,6.039602073787768,0.048513103276491165,0.5326917171478271,0.49827009439468384,0.7126580476760864,0.8428905010223389,0.824251115322113,0.8864231705665588,0.676510214805603,0.0005437626969069242,0.8075700998306274,0.974250078201294,0.40971866250038147,0.1098046600818634,0.21391811966896057,0.06003781780600548,0.1302274614572525,0.9794274568557739,0.042840953916311264,0.2913978397846222,0.7861822843551636,0.9946921467781067,0.5994150042533875,0.4917682409286499,0.9028453826904297,0.9271929860115051,0.7987053990364075,0.45716845989227295,0.981350302696228,0.4946197271347046,0.9271388053894043,0.9988687634468079,0.9567804336547852," ","[(23,)]",['-'],['-'],['-'],"[(24, 23, 25, 26, 27, 28, 21, 22), (11, 10, 12, 13, 14, 15, 7, 8, 9), (23,), (18, 19, 12), (22, 23, 24, 25, 26, 27, 28, 21)]",['-'],"[(11, 10, 9, 8, 7, 13, 12)]",['-'],0.885,0.56,0.935,0.826,0.24,0.965,0.157 CC1(C)C=Cc2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1,304.11,322.8928779587163,0.9418293829289174,3,0,39.44,1,331,14,3,0,23,0.043478260869565216,0,0,0.657,2.542,0.15,45.913,1.731,"[(22, 6, 5, 21, 20, 13, 12, 10, 9, 8, 7)]",['-'],['-'],['-'],0,1,1,0,-5.4244488405759546,3.8813466329415913,4.6387135087744165,130.44607709090428,344.7883117116967,8.017416451632725,4.071728060293244,-4.660797390435627,-4.650072234689306,0.2408345341682434,0.9896066784858704,0.028016461059451103,0.0009421706199645996,0.19760137796401978,0.6764340102672577,0.9230155870318413,0.9810953736305237,0.9936544895172119,0.9641018509864807,0.9998446702957153,0.8933568000793457,0.8567700386047363,98.73397712003367,0.22481005552344363,0.7363426918746754,0.9955193996429443,0.0245071928948164,0.9965985417366028,0.14534872770309448,0.5465289354324341,0.998357355594635,0.8341642618179321,0.7990739345550537,0.8792200088500977,0.0013067462714388967,0.9999949932098389,0.0018701633671298623,0.9997137188911438,0.9092409610748291,4.923311140517524,0.8311323863801842,1.8019354277300454,4.657880562437805,6.080773500505298,5.694537233715115,0.13243533670902252,0.4583439230918884,0.9103268980979919,0.6978463530540466,0.5812656879425049,0.693385124206543,0.48670488595962524,0.8853988647460938,0.08708156645298004,0.9358338713645935,0.778781533241272,0.5039901733398438,0.25982820987701416,0.12528830766677856,0.2582792341709137,0.16467316448688507,0.9150992631912231,0.06739981472492218,0.08286930620670319,0.438130646944046,0.9878271222114563,0.6094589829444885,0.5999528169631958,0.8928039073944092,0.9054467082023621,0.3681293725967407,0.8142257332801819,0.9623079895973206,0.7936280369758606,0.7825707793235779,0.9942976832389832,0.734905481338501," ",['-'],['-'],['-'],['-'],"[(3, 4, 5)]",['-'],['-'],['-'],0.93,0.883,0.91,0.822,0.599,0.729,0.247 CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,420.16,433.10702598473256,0.9701066359861156,6,3,100.13,3,331,14,6,0,24,0.125,0,0,0.499,3.284,0.24,55.742,2.627,"[(25, 18, 17, 16, 15, 6, 5, 23, 22, 20, 19), (11, 10, 9, 8, 7, 13, 12)]",['-'],['-'],['-'],0,0,1,0,-5.164809027399508,3.749259023401832,4.850180150970037,238.51215183303646,385.2766216294274,8.723492797382814,3.681158860404628,-5.11902567575131,-4.771505472969455,0.4144040048122406,0.8930695056915283,0.08363975584506989,0.010683536529541016,0.9830895885825157,0.9992811130359769,0.9999815496666997,0.9996905326843262,0.8919963836669922,0.9753037691116333,0.9912001490592957,0.014703536406159401,0.9545661211013794,96.08232311384856,0.4539638487800004,3.853118823194114,0.06815177947282791,7.488478786399355e-06,0.9999946355819702,0.9930276274681091,0.9996854066848755,0.1481909602880478,0.8672088384628296,0.3775250315666199,0.7852222919464111,0.01997557282447815,0.9999512434005737,9.589200544724008e-07,0.9999998807907104,0.9999970197677612,1.6711136699970126,1.7338876588785481,1.86252954007838,4.978525025209372,6.563406453817435,6.02266090727488,0.050349555909633636,0.531592607498169,0.7683683633804321,0.6016144752502441,0.7789943218231201,0.7631682753562927,0.9138869643211365,0.6111254096031189,0.0002220313617726788,0.6798728108406067,0.9318050742149353,0.4752752482891083,0.1290411353111267,0.2425781935453415,0.08354704827070236,0.24347130954265594,0.9763638973236084,0.06383860111236572,0.3223950266838074,0.7544088959693909,0.9844356775283813,0.7125269174575806,0.3510580062866211,0.9368045330047607,0.827100932598114,0.7699844837188721,0.6042277216911316,0.9695795178413391,0.19997961819171906,0.9494320154190063,0.9984606504440308,0.9091456532478333," ","[(10,)]",['-'],['-'],['-'],"[(11, 10, 12, 13, 14, 7, 8, 9), (21, 20, 19, 18, 25, 26, 17, 16, 22), (10,), (29, 30, 17), (7, 13, 14, 12, 10, 11, 9, 8)]",['-'],"[(11, 10, 9, 8, 7, 13, 12)]",['-'],0.879,0.413,0.916,0.839,0.224,0.96,0.164 CC(C)(O)CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,438.17,444.53371188396477,0.9856845235494179,7,4,120.36,4,331,14,7,0,23,0.17391304347826086,0,0,0.474,3.324,0.32,59.758,2.425,"[(26, 19, 18, 17, 16, 7, 6, 24, 23, 21, 20), (12, 11, 10, 9, 8, 14, 13)]",['-'],['-'],['-'],0,0,1,0,-3.8790282361235358,2.8609476253521278,3.0828804267806142,190.802987982939,325.44073683221154,7.848428943410433,5.862039048787872,-5.108794642188546,-4.777470419496207,0.39388009905815125,0.5353502631187439,0.200648233294487,0.001543283462524414,0.4073232412338257,0.959668405354023,0.9993732905713841,0.9873918890953064,0.6483519673347473,0.9484198689460754,0.9988241791725159,0.10184253007173538,0.9669995307922363,96.17934528165277,0.3368594314623101,3.996525496996079,0.029238291084766388,0.6579551100730896,0.8450449109077454,0.94820636510849,0.16205772757530212,0.9799605011940002,0.021748946979641914,0.4188850224018097,0.9623244404792786,0.00029542401898652315,0.8256986141204834,4.899541181657696e-06,0.9947109222412109,0.7293331623077393,1.271472432272867,1.7123905100830406,1.3756234902399487,4.0657556299774535,5.45306199302975,4.886979763256885,0.05374716594815254,0.42739081382751465,0.39531901478767395,0.46192634105682373,0.2445080578327179,0.7529409527778625,0.8791300654411316,0.7632392644882202,0.0026556283701211214,0.8680043816566467,0.7674643397331238,0.5653031468391418,0.01805734820663929,0.4265820384025574,0.10563140362501144,0.1391686350107193,0.7660061120986938,0.07956989854574203,0.04720472916960716,0.42733699083328247,0.8986130952835083,0.6568037271499634,0.10647886991500854,0.8681361079216003,0.9433788657188416,0.9219532012939453,0.4635462462902069,0.948883056640625,0.11610227078199387,0.9430643320083618,0.9930906295776367,0.7101278305053711," ","[(11,)]",['-'],['-'],['-'],"[(12, 11, 13, 14, 15, 8, 9, 10), (22, 21, 20, 19, 26, 27, 18, 17, 23), (11,), (30, 31, 18), (8, 14, 15, 13, 11, 12, 10, 9)]","[(3, 1, 0), (6, 5)]","[(12, 11, 10, 9, 8, 14, 13)]",['-'],0.579,0.527,0.913,0.698,0.052,0.985,0.358 CC(C)=CCCC1=C[C@@H](c2c(O)cc3oc(-c4ccc(O)cc4O)cc(=O)c3c2O)[C@H](C(=O)c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2O)C1,692.23,700.9298085703689,0.9875881886260293,11,8,209.12,8,331,10,11,0,38,0.21052631578947367,3,1,0.059,4.58,0.2,126.667,1.658,"[(11, 10, 12, 13, 14, 15, 24, 25, 27, 28, 9), (37, 36, 35, 34, 33, 31, 32), (20, 19, 18, 17, 16, 22, 21)]","[(10, 11, 19, 20, 22, 23, 28, 29, 36, 37)]",['-'],['-'],1,0,1,1,-5.274840315110486,3.4391978338183558,5.034903550527662,298.50347182024376,513.2738878686175,10.927829010785036,4.364847214001498,-5.511283277151037,-4.85334475050535,0.2898351848125458,0.006497263442724943,0.42475008964538574,5.841255187988281e-06,0.4816827178001404,0.9928193255327642,0.9999827020255907,0.9989514350891113,0.999653697013855,0.8790554404258728,0.12212938070297241,3.5678902349900454e-05,0.9777426719665527,95.27772885526817,0.13612798706633478,6.656864735650421,0.9999692440032959,0.8747856020927429,0.9783022403717041,0.0009493130492046475,0.32980579137802124,0.9996631145477295,0.9422212243080139,0.9999264478683472,0.9942057728767395,5.996033451083349e-06,0.6922361850738525,3.308368162757702e-11,0.9997783303260803,0.9606466889381409,0.0771095817241374,3.788522091320774,1.43058157700868,5.442940909377967,6.381439198471328,6.168236870276507,0.09865859150886536,0.7414047122001648,0.2869284749031067,0.21580050885677338,0.34426018595695496,0.9863090515136719,0.7382199764251709,0.27960819005966187,0.0003069077502004802,0.9974205493927002,0.9782587885856628,0.756560742855072,0.010849999263882637,0.2699830234050751,0.004400844220072031,0.05252281576395035,0.999420166015625,0.15409746766090393,0.9664352536201477,0.9928755760192871,0.9922627210617065,0.2061799168586731,0.016509415581822395,0.6945680379867554,0.9865973591804504,0.8849051594734192,0.3821464478969574,0.9959754347801208,0.14178529381752014,0.9777876138687134,0.9999881982803345,0.9660001397132874," ","[(10,)]",['-'],['-'],['-'],"[(30, 31, 32, 33), (11, 10, 9, 28, 29, 27, 13, 12), (10,), (12, 10, 11, 9, 28, 29, 27, 13)]",['-'],"[(11, 10, 9, 28, 27, 13, 12)]",['-'],1.0,0.552,0.674,0.985,0.273,0.953,0.05 CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,322.12,340.2395638579485,0.9467446887937069,4,2,70.67,3,331,10,4,0,19,0.15789473684210525,0,0,0.702,2.519,0.15,18.0,1.596,"[(14, 13, 12, 11, 10, 9, 8, 18, 17, 16, 15), (23, 22, 21, 20, 7, 6, 5)]",['-'],['-'],['-'],0,1,0,0,-4.559344944047413,3.1458483796824197,3.432146003862974,202.24834337574862,329.3727042251337,7.645142400947142,4.303124631553982,-4.698878948025562,-4.684530753197683,0.8111985325813293,0.01428634487092495,0.13633394241333008,0.24032193422317505,0.9986093500629067,0.9998347354994621,0.9998811095938436,0.3137623369693756,0.8655038475990295,0.9909752011299133,0.31424081325531006,0.00031790134380571544,0.3124586343765259,93.21723128402355,0.1418935322274538,6.339664605511262,0.9377569556236267,0.3490827679634094,1.0,0.7923806309700012,0.9999145269393921,0.35048022866249084,0.9945151805877686,0.9941092729568481,0.2922981083393097,0.00037750438787043095,1.0,0.015728048980236053,1.0,0.9994063377380371,8.347091634317534,1.1157637141919554,1.682211568502611,4.716135197304155,5.671195476904303,5.310022412308781,0.16629277169704437,0.6043999195098877,0.7324792146682739,0.6740545630455017,0.7681388258934021,0.7973852157592773,0.7323586940765381,0.6810396909713745,0.0039905947633087635,0.9312689304351807,0.8921401500701904,0.5859390497207642,0.5454656481742859,0.3797203004360199,0.14823941886425018,0.4482855498790741,0.9655409455299377,0.07331311702728271,0.38827720284461975,0.6918383836746216,0.9874987006187439,0.06647748500108719,0.09768509119749069,0.7983365058898926,0.9728251695632935,0.928724467754364,0.5307044386863708,0.9647279977798462,0.650804340839386,0.6605004668235779,0.9981988072395325,0.8644753694534302," ",['-'],['-'],['-'],['-'],['-'],['-'],"[(14, 13, 12, 11, 17, 16, 15)]",['-'],0.879,0.977,0.976,0.519,0.463,0.852,0.048 COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12,316.06,300.0627627647326,1.053312970552798,7,4,120.36,2,331,10,7,0,18,0.1111111111111111,0,0,0.535,2.519,0.062,19.0,1.674,"[(14, 13, 12, 11, 10, 17, 15, 16), (5, 4, 6, 7, 8, 9, 18, 20, 22, 2, 3), (14, 13, 12, 11, 10, 17, 15)]",['-'],"[(21, 20, 18, 19, 9, 8, 7, 22), (10, 11, 12, 13, 15, 17, 16, 14)]","[(10, 11, 12, 13, 15, 17, 16, 14)]",0,0,0,0,-3.6697730939445057,1.7036318546672526,1.4927549310084234,276.778010475277,356.60555971481045,6.938358158531195,3.7019033915675634,-5.399966912600099,-4.847634659240918,0.4872022867202759,0.03173156455159187,0.015429491177201271,0.2278396487236023,0.6226747632026672,0.9703907389193773,0.9956449619494379,0.9663068056106567,0.9993053674697876,0.976337194442749,0.42170125246047974,0.0006046093767508864,0.7601938247680664,97.46226580942901,-0.6442570668703974,2.1191423628765045,0.9918825030326843,0.6486364006996155,0.007971454411745071,0.00021027027105446905,0.03430305793881416,0.02185864932835102,0.000869411276653409,0.933121383190155,0.9876086711883545,1.0653375284164213e-05,0.00046205378021113575,1.740981758757698e-07,0.9936513304710388,0.9707379937171936,10.962621558244951,1.5736209363532123,1.1227287485641293,3.6298089786694723,4.459032627684141,4.074377306043202,0.0905737355351448,0.5758275389671326,0.7764633297920227,0.5841121673583984,0.4347129166126251,0.7418708205223083,0.8661069869995117,0.7058171033859253,0.6529222726821899,0.9968202114105225,0.592370331287384,0.3845013380050659,0.030457133427262306,0.2026994824409485,0.06540222465991974,0.021506110206246376,0.920246958732605,0.027479374781250954,0.480141282081604,0.4694420397281647,0.989899218082428,0.43795469403266907,0.486848384141922,0.7605710625648499,0.9375491738319397,0.8394126892089844,0.34407326579093933,0.9323415756225586,0.7259027361869812,0.8828510642051697,0.9928968548774719,0.919998824596405," ","[(13,)]",['-'],['-'],['-'],"[(14, 13, 15, 16, 17, 10, 11, 12), (5, 4, 3, 2, 1, 0, 22, 7, 6), (13,), (14, 13, 15, 16), (12, 13, 14, 15, 16, 17, 10, 11), (12, 13, 14, 15, 16, 17, 10, 11)]",['-'],"[(14, 13, 15, 16, 17, 10, 11, 12), (5, 4, 3, 2, 22, 7, 6)]",['-'],0.815,0.476,0.954,0.575,0.496,0.96,0.887 O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,286.05,273.97655058938483,1.0440674553520821,6,4,111.13,1,331,10,6,0,18,0.05555555555555555,0,0,0.511,2.359,0.0,18.0,1.335,"[(9, 8, 7, 6, 5, 12, 10, 11), (17, 16, 15, 14, 13, 4, 2, 1, 20, 19, 18), (9, 8, 7, 6, 5, 12, 10)]",['-'],"[(0, 1, 2, 3, 4, 13, 14, 20), (5, 6, 7, 8, 10, 12, 11, 9)]","[(5, 6, 7, 8, 10, 12, 11, 9)]",0,0,0,0,-3.8773371402489167,1.6410208008047131,1.6211438542373657,323.7645190748827,384.7347784982162,6.986628227666997,1.8080740776420265,-5.759042782485555,-4.870629009964172,0.6319754123687744,0.03507683798670769,0.04546273499727249,0.36283957958221436,0.8467706143856049,0.9943636422976851,0.9986110456520692,0.9376426935195923,0.9985172152519226,0.9833436608314514,0.3147065043449402,0.00046806473983451724,0.6241530776023865,95.31534333295252,-0.7427116491732544,3.573219886308433,0.9886873960494995,0.06945192068815231,0.016226686537265778,3.419680069782771e-05,0.17641815543174744,0.004763936623930931,0.0010501787764951587,0.34296032786369324,0.9743340611457825,3.127719310214161e-06,0.0002943228464573622,9.62802548798436e-09,0.9993022680282593,0.9536261558532715,11.159415401003814,1.7324401552975353,1.1858742075303401,3.8096136620146948,4.537215048145618,4.178268885971475,0.07946404069662094,0.5709578990936279,0.7561401724815369,0.591840386390686,0.4462796449661255,0.7235726714134216,0.8989944458007812,0.692391574382782,0.7864167094230652,0.9981876015663147,0.5978958606719971,0.3530759811401367,0.024624934419989586,0.18997396528720856,0.04416763782501221,0.01457652822136879,0.9339887499809265,0.019859248772263527,0.5035799741744995,0.49260246753692627,0.9860517978668213,0.41079023480415344,0.5606347918510437,0.8672256469726562,0.9697373509407043,0.946209192276001,0.6580694317817688,0.9663945436477661,0.676966667175293,0.9093123078346252,0.9971605539321899,0.9409446120262146," ","[(8,)]",['-'],['-'],['-'],"[(9, 8, 10, 11, 12, 5, 6, 7), (8,), (9, 8, 10, 11), (7, 8, 9, 10, 11, 12, 5, 6), (7, 8, 9, 10, 11, 12, 5, 6)]",['-'],"[(9, 8, 10, 11, 12, 5, 6, 7), (9, 8, 7, 6, 5, 12, 10)]",['-'],0.884,0.861,0.988,0.46,0.753,0.968,0.898 O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,434.08,395.8511525183821,1.096573793554492,11,7,190.28,3,331,10,11,0,24,0.125,4,0,0.277,3.931,0.25,88.4,2.042,"[(18, 17, 16, 15, 14, 21, 19, 20), (26, 25, 24, 23, 22, 13, 2, 1, 30, 28, 27), (18, 17, 16, 15, 14, 21, 19)]",['-'],"[(14, 15, 16, 17, 19, 21, 20, 18)]","[(14, 15, 16, 17, 19, 21, 20, 18)]",1,0,1,0,-3.5188880773435045,1.1345106369982143,0.9613201284973278,284.3555612544984,384.9298452520294,6.491559696937535,2.5142191547752377,-6.089364780655789,-4.9699727216976575,0.9554487466812134,4.293769598007202e-05,0.3961811363697052,0.06439167261123657,0.6822013854980469,0.9969664984382689,0.9996921140118502,0.9668679237365723,0.9978804588317871,0.9421147704124451,0.010493110865354538,0.0005403825780376792,0.18608160316944122,84.87637301696188,-0.14888092751820944,13.555242029480135,0.038669757544994354,0.09506423771381378,5.178234800951032e-07,9.022105587064289e-06,2.9952470868011005e-05,0.006501201540231705,2.014672827499453e-05,9.000038517115172e-06,0.6354314088821411,1.0571333142195272e-08,0.7349932193756104,1.8193448202645903e-15,0.9997833371162415,0.9547185897827148,3.7076610724401076,2.5392249025419793,0.8066255386197725,3.433451907936744,4.645725288428287,4.070468950540026,0.0248421560972929,0.381797730922699,0.9101558327674866,0.8457509875297546,0.1192544624209404,0.3468881845474243,0.9988019466400146,0.3226635158061981,0.005419649183750153,0.9794235825538635,0.2573743462562561,0.614173412322998,0.004673958756029606,0.5420101284980774,0.046296678483486176,0.06387275457382202,0.9862724542617798,0.03871271014213562,0.8846025466918945,0.6798076629638672,0.9275197982788086,0.4596344530582428,0.3601333498954773,0.46673834323883057,0.8328630328178406,0.6509338617324829,0.026746124029159546,0.4523952603340149,0.02901001088321209,0.43677473068237305,0.9255445003509521,0.3438991904258728," ","[(4, 5, 6), (17,)]",['-'],['-'],['-'],"[(4,), (18, 17, 19, 20, 21, 14, 15, 16), (26, 25, 27, 28, 29, 30, 23, 24), (17,), (18, 17, 19, 20), (16, 17, 18, 19, 20, 21, 14, 15), (16, 17, 18, 19, 20, 21, 14, 15), (24, 25, 26, 27, 28, 29, 30, 23)]","[(4,), (8, 7, 6)]","[(18, 17, 19, 20, 21, 14, 15, 16), (18, 17, 16, 15, 14, 21, 19)]",['-'],0.632,0.307,0.946,0.679,0.104,0.835,0.896 O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,464.1,421.93736469372993,1.099926289620912,12,8,210.51,4,331,10,12,0,24,0.16666666666666666,5,0,0.229,4.008,0.286,91.0,2.16,"[(20, 19, 18, 17, 16, 23, 21, 22), (28, 27, 26, 25, 24, 15, 2, 1, 32, 30, 29), (20, 19, 18, 17, 16, 23, 21)]",['-'],"[(16, 17, 18, 19, 21, 23, 22, 20)]","[(16, 17, 18, 19, 21, 23, 22, 20)]",1,0,1,0,-3.6442698048914832,1.1437347976470087,0.859347073766954,278.43481722613217,384.33444094040595,6.109304968238906,3.5533109680013735,-6.24258320436193,-4.99596332886311,0.969685435295105,2.710722583287861e-06,0.14411744475364685,0.7230189144611359,0.9660356864333153,0.9997575185261667,0.999904269570834,0.9280434846878052,0.9941038489341736,0.3498302102088928,0.0005839485093019903,0.0001196987577714026,0.5926158428192139,84.9317756383631,-0.09618611494586615,13.4955513378987,0.002219367539510131,0.0017709805397316813,3.9097338699889406e-09,4.2192041860289464e-07,2.752331056399271e-06,0.0005700053879991174,3.913171440217411e-06,0.00010350600496167317,0.2644490599632263,4.889251226103397e-09,0.0452704131603241,2.841469835671985e-18,0.9983519315719604,0.8937863707542419,3.49604337623186,2.842136821356835,0.5265663153842783,3.144802272484568,4.5527100913560785,3.8116738148073166,0.011737651191651821,0.21014520525932312,0.9090125560760498,0.9350687861442566,0.10426455736160278,0.2673264443874359,0.999868631362915,0.33749285340309143,0.0006270353333093226,0.9390979409217834,0.13716311752796173,0.6050907373428345,0.005248848348855972,0.745952308177948,0.1075877994298935,0.07715228945016861,0.9862645268440247,0.043167851865291595,0.9528339505195618,0.758263885974884,0.6973445415496826,0.44960907101631165,0.2978132963180542,0.44830605387687683,0.761985719203949,0.35030820965766907,0.009733985178172588,0.4653964936733246,0.004308219533413649,0.31362831592559814,0.7396143078804016,0.2484692484140396," ","[(4, 5, 6), (19,)]",['-'],['-'],['-'],"[(4,), (20, 19, 21, 22, 23, 16, 17, 18), (28, 27, 29, 30, 31, 32, 25, 26), (19,), (20, 19, 21, 22), (18, 19, 20, 21, 22, 23, 16, 17), (18, 19, 20, 21, 22, 23, 16, 17), (26, 27, 28, 29, 30, 31, 32, 25)]","[(4,), (8, 7, 6)]","[(20, 19, 21, 22, 23, 16, 17, 18), (20, 19, 18, 17, 16, 23, 21)]",['-'],0.651,0.302,0.897,0.572,0.291,0.703,0.915 COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,676.24,644.6669503390057,1.048975753517985,15,8,238.2,9,331,10,15,0,31,0.2903225806451613,10,0,0.14,4.912,0.485,122.694,1.959,"[(16, 15, 9, 8, 7, 6, 34, 32, 31, 29, 28), (1, 2, 3, 4, 5, 46, 47)]","[(20, 21, 22, 23, 24, 25, 26, 27, 40, 41, 42, 43, 44, 45)]",['-'],['-'],1,0,1,1,-3.560580034541143,2.720124562155117,2.471723790825931,176.49608527577658,313.23895141618704,4.699856510514922,5.374254579070171,-6.227032954951151,-5.260848902555797,0.9996178150177002,0.0005376898334361613,0.7722324132919312,0.8678842186927795,0.24347609281539917,0.9910234669223428,0.999640009511495,0.9998483657836914,0.9996621608734131,0.34759771823883057,0.013243407011032104,3.85705470762332e-06,0.03059575892984867,77.80374131903693,-0.03783948605234329,22.242843998862906,1.0384495997481369e-12,6.062815032237268e-07,1.5998634808056522e-06,4.895301754004322e-05,0.00028018158627673984,2.3978238914423855e-06,6.478493475015057e-08,8.693477882015799e-11,7.375124368991237e-06,1.3326963198778685e-05,0.9779415726661682,1.545461463629868e-21,0.9999985694885254,0.9992140531539917,1.836784514987373,4.771281105232834,0.9214124927893778,3.6878777588478244,5.573739614265516,4.652369957164185,0.0085030822083354,0.09898946434259415,0.985325276851654,0.9327451586723328,0.013609174638986588,0.009841224178671837,0.9987407326698303,0.05355900898575783,2.5509283574365327e-10,0.0007463411311618984,0.01007465273141861,0.6898595690727234,0.0017798125045374036,0.9891403913497925,0.2489195317029953,0.8857343792915344,0.7675595283508301,0.11388501524925232,0.3283260762691498,0.3056655526161194,0.5935262441635132,0.3528026044368744,0.1994553953409195,0.14780165255069733,0.6802931427955627,0.01959863118827343,0.0001357608416583389,0.044996634125709534,0.0003151967248413712,0.01763337478041649,0.06560894846916199,0.1526743471622467," ","[(17, 18, 19)]",['-'],['-'],['-'],"[(17,), (30, 29, 28, 15, 16, 17, 9, 8, 31)]","[(17,), (21, 20, 19)]","[(30, 29, 28, 15, 9, 8, 31)]",['-'],0.696,0.282,0.822,0.916,0.055,0.226,0.152 COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,316.06,300.0627627647326,1.053312970552798,7,4,120.36,2,331,10,7,0,18,0.1111111111111111,0,0,0.572,2.453,0.062,19.0,1.566,"[(22, 21, 20, 19, 4, 3, 2, 1), (10, 9, 8, 7, 6, 5, 17, 15, 14, 12, 11), (1, 2, 3, 4, 19, 20, 21)]",['-'],"[(16, 15, 17, 18, 5, 6, 7, 14), (19, 4, 3, 2, 21, 20, 22, 1, 0)]",['-'],0,0,0,0,-3.9146971837445443,1.8849737461268705,1.8247637509444052,268.8393258562452,364.87997561032773,6.698367889295739,3.9114255068529524,-5.484230023888977,-4.867974399123767,0.16019868850708008,0.7898909449577332,0.09529805928468704,0.11937689781188965,0.04990500211715698,0.8382132202386856,0.9923749626614153,0.9886365532875061,0.9998168349266052,0.999450147151947,0.897151529788971,0.00010590172314550728,0.7618265748023987,98.33522153287544,-0.784443033235321,1.150948394669364,0.9996428489685059,0.8500239849090576,0.178333580493927,0.005629963241517544,0.8752180337905884,0.1867654174566269,0.007984965108335018,0.9982953667640686,0.9760152697563171,9.73666028585285e-05,0.0004894473240710795,2.2710493396971287e-07,0.9999771118164062,0.9875353574752808,3.8578766856854205,1.7035205631866408,1.0983109475083652,3.5605944535715923,4.302097996557687,3.7714459670600067,0.058543190360069275,0.46812373399734497,0.7246183156967163,0.5988365411758423,0.48241788148880005,0.7404552102088928,0.670374870300293,0.6815674304962158,0.5549615025520325,0.9970209002494812,0.7961587309837341,0.3834148645401001,0.032161906361579895,0.08998306095600128,0.07711941003799438,0.03875322639942169,0.9168409705162048,0.06709964573383331,0.293332576751709,0.6337785124778748,0.9757830500602722,0.4703975021839142,0.32499539852142334,0.8089575171470642,0.9461535811424255,0.7457253932952881,0.7412863969802856,0.9546183943748474,0.8359281420707703,0.8749091625213623,0.9971287846565247,0.9479678273200989," ","[(9,)]",['-'],['-'],['-'],"[(10, 9, 11, 12, 13, 14, 7, 8), (22, 21, 2, 1, 0, 3, 4, 19, 20), (9,), (13, 12, 14, 15, 17, 18), (3,), (3, 2, 1, 21, 22, 20, 19, 4), (8, 9, 10, 11, 12, 13, 14, 7), (21, 22, 2, 1, 0, 3, 4, 19, 20)]",['-'],"[(10, 9, 8, 7, 14, 12, 11)]",['-'],0.811,0.616,0.91,0.593,0.531,0.967,0.912 COc1cc(-c2oc3cc(OC(C)=O)c(OC)c(OC(C)=O)c3c(=O)c2OC)ccc1OC(C)=O,486.12,465.68217551832777,1.0438879251904454,11,0,136.8,10,331,10,11,0,21,0.47619047619047616,0,0,0.359,2.725,0.25,23.0,0.866,"[(10, 9, 8, 7, 6, 5, 25, 23, 22, 17, 14), (1, 2, 3, 4, 28, 29, 30)]",['-'],['-'],['-'],0,0,1,0,-3.3855760538529633,2.304135706784389,1.9552878544928602,132.82136389695862,307.54698702760237,6.50952244889129,4.557912404709434,-4.754161982555059,-4.513269159823741,0.06081179156899452,0.9990000128746033,0.07343365252017975,0.0010317564010620117,0.032109975814819336,0.2681615948677063,0.9949246244505048,0.5805948376655579,0.9834412336349487,0.009669851511716843,0.9999977350234985,0.3114398419857025,0.9836540818214417,88.27015547702483,-0.20207915095106024,12.68578518939583,0.7650490403175354,0.07744401693344116,0.9824747443199158,0.055521536618471146,0.8630850315093994,0.003047813195735216,0.002023479901254177,4.9907961511053145e-05,0.0010310899233445525,2.1225453394890792e-07,0.0022989583667367697,6.458779353124555e-06,0.9980995059013367,0.989582896232605,3.0455289017045972,0.5375482352641532,0.7528540462636977,3.7112108576613663,4.857210635508568,4.469921737109398,0.004203778691589832,0.10771424323320389,0.978270411491394,0.41647303104400635,0.6193369626998901,0.1869928240776062,0.9175835847854614,0.28054964542388916,0.8106172680854797,0.8934637904167175,0.16485752165317535,0.32931193709373474,0.16615529358386993,0.05575573444366455,0.6647285223007202,0.021243039518594742,0.7408565878868103,0.03561464697122574,0.676246702671051,0.12988735735416412,0.2605980932712555,0.397470623254776,0.09866118431091309,0.0427171066403389,0.5723963379859924,0.9453102946281433,0.0016545477556064725,0.9025869369506836,0.24208590388298035,0.8102700114250183,0.9990881681442261,0.9996517896652222," ",['-'],['-'],['-'],['-'],"[(30, 31, 32, 34, 33, 29, 28, 4, 3, 2), (3, 2, 1, 30, 31, 29, 28, 4), (12, 11, 13, 10, 9)]",['-'],['-'],['-'],0.013,0.165,0.973,0.656,0.345,0.9,0.244 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,578.16,534.737270992113,1.0812038572275382,14,8,228.97,5,331,10,14,0,30,0.16666666666666666,10,0,0.187,4.644,0.444,119.436,1.592,"[(4, 5, 34, 33, 32, 24, 12, 10, 9, 7, 6), (29, 28, 27, 26, 25, 31, 30)]",['-'],['-'],['-'],1,0,1,1,-2.612787996899716,1.631030002508203,1.3336453059810454,184.24122522300917,294.6126173565228,4.617438235676236,4.059140457276529,-6.3385879973907535,-5.087529037708199,0.9999613761901855,1.9914485164918005e-05,0.9310033917427063,0.3440702557563782,0.1340762972831726,0.8926799222826958,0.9982653411570936,0.9834518432617188,0.9989902377128601,0.5709167122840881,0.028641218319535255,8.835108928906266e-06,0.07591210305690765,85.02837117928208,-0.006877380886377384,14.330603678871926,0.00025003342307172716,7.286330219358206e-05,3.252371925555053e-06,1.8018172909251007e-07,1.461703323002439e-05,0.00020145968301221728,7.109208127076272e-06,6.582441813840489e-10,0.00032107176957651973,3.5074913284915965e-06,0.9857578277587891,1.0345293149572051e-16,0.9939932227134705,0.1415911763906479,1.9476581134416038,5.274588478678625,0.5989177969355783,3.260235504968596,4.672456479034167,3.8837600453384913,0.021821120753884315,0.25668060779571533,0.9736598134040833,0.8439727425575256,0.02109011821448803,0.033889852464199066,0.9826358556747437,0.021525941789150238,5.881899483028974e-07,0.1855529099702835,0.011393520049750805,0.5103614330291748,0.001283691730350256,0.9267187118530273,0.07518026232719421,0.481555700302124,0.7829663753509521,0.19166509807109833,0.5937914252281189,0.5210646390914917,0.8606159687042236,0.3302389979362488,0.1497095227241516,0.7548438310623169,0.9843528866767883,0.6288623213768005,0.0019627942238003016,0.1293802559375763,0.023856373503804207,0.006370216142386198,0.7624779939651489,0.6115925908088684," ","[(1, 2, 3)]",['-'],['-'],['-'],"[(3,), (8, 7, 6, 5, 4, 3, 34, 33, 9)]","[(1,), (19, 18, 16)]","[(8, 7, 6, 5, 34, 33, 9)]",['-'],0.634,0.287,0.854,0.628,0.216,0.295,0.492 O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,286.05,273.97655058938483,1.0440674553520821,6,4,111.13,1,331,10,6,0,18,0.05555555555555555,0,0,0.546,2.375,0.0,18.0,1.546,"[(16, 15, 14, 13, 12, 4, 2, 1, 20, 18, 17), (9, 8, 7, 6, 5, 11, 10)]",['-'],"[(0, 1, 2, 3, 4, 12, 13, 20)]",['-'],0,0,0,0,-3.6479615777644674,1.9310849343501777,1.9653165636504284,302.080891894845,383.6665193077123,6.810472686368184,3.6440421721604035,-5.9693359802328185,-4.909024262740028,0.7568017244338989,0.14214962720870972,0.16304083168506622,0.01514345407485962,0.08448237180709839,0.7155648469924927,0.9833316318690777,0.9188241362571716,0.9948824644088745,0.9856545329093933,0.7344157099723816,0.0009513049735687673,0.8671489953994751,97.88078636925346,-0.8116481152295457,1.3601885644319311,0.9966723918914795,0.5983141660690308,0.1324015110731125,0.0005150294746272266,0.7993581295013428,0.5185489654541016,0.004889979027211666,0.9946218729019165,0.9745281934738159,0.0017058044904842973,0.0023882384411990643,6.275483599438303e-08,0.9999722242355347,0.987552285194397,5.69443083203677,1.3875901726957436,1.241837171499442,3.65307143476253,4.3764400134502806,4.0066404616297335,0.06927665323019028,0.4784224331378937,0.702867329120636,0.5459686517715454,0.4878353476524353,0.8045893907546997,0.6213222146034241,0.7159842848777771,0.575215756893158,0.9982041120529175,0.7127178907394409,0.38617920875549316,0.03866855427622795,0.07451808452606201,0.04457971081137657,0.01862933300435543,0.9770282506942749,0.039523400366306305,0.26662376523017883,0.7627649903297424,0.9764583110809326,0.6187555193901062,0.30673685669898987,0.964709460735321,0.9982157945632935,0.9888349175453186,0.914314329624176,0.9813566207885742,0.9735375642776489,0.5884692072868347,0.9994195699691772,0.9841364622116089," ","[(2,)]",['-'],['-'],['-'],"[(16, 15, 17, 18, 19, 20, 13, 14), (15,), (3, 2, 1, 20, 18, 19), (14, 15, 16, 17, 18, 19, 20, 13)]",['-'],"[(9, 8, 7, 6, 5, 11, 10)]",['-'],0.842,0.831,0.888,0.352,0.728,0.962,0.928 O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,610.15,552.317724895094,1.1047083453928452,16,10,269.43,7,331,10,16,0,30,0.23333333333333334,10,0,0.133,4.69,0.444,119.436,1.793,"[(38, 37, 36, 35, 34, 26, 2, 1, 42, 40, 39), (31, 30, 29, 28, 27, 33, 32)]","[(12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25)]",['-'],['-'],1,0,1,1,-3.100564116773454,0.9576001388864122,0.4582669696178483,220.3168738946909,374.81551407847996,5.263787387118148,4.928530241786237,-6.672946077154725,-4.93036841684023,0.9962393045425415,1.4407640264835209e-05,0.7177452445030212,0.15042191743850708,0.03363841772079468,0.9967920032795519,0.9979155517648906,0.9996280670166016,0.9999464750289917,0.7526702284812927,0.003425173694267869,0.00013573054457083344,0.020245637744665146,83.44655602154278,-0.053475881605997255,14.869525299763401,5.573668886427185e-07,0.0002673816052265465,2.2267858668101326e-09,4.741603447655507e-07,3.6454155178944347e-06,6.124496394477319e-07,1.2741158172957512e-07,1.8940957602353592e-07,0.008967476896941662,1.3049850622337544e-07,1.5814232028787956e-05,2.0656728277717478e-23,0.9984511137008667,0.22550491988658905,1.6493520797461407,4.309229659511427,0.40616555550202027,2.8163789605662606,4.234667681305175,3.441588068112,0.009565617889165878,0.05882599949836731,0.9002151489257812,0.9270161390304565,0.006541089620441198,0.05071771517395973,0.99875807762146,0.10870572924613953,4.3036476427005255e-07,0.223509281873703,0.002632428891956806,0.5445377230644226,0.0010653502540662885,0.9534070491790771,0.04025227203965187,0.19081565737724304,0.9585019946098328,0.08637002855539322,0.5487546920776367,0.778807520866394,0.6346184611320496,0.7181678414344788,0.16886113584041595,0.7949455976486206,0.9846304059028625,0.8211812376976013,0.020890560001134872,0.5580991506576538,0.07836911082267761,0.09771686792373657,0.9532769918441772,0.5405067205429077," ","[(4, 5, 6), (37,)]",['-'],['-'],['-'],"[(4,), (38, 37, 39, 40, 41, 42, 35, 36), (37,), (36, 37, 38, 39, 40, 41, 42, 35)]","[(4,), (13, 12, 11)]","[(31, 30, 29, 28, 27, 33, 32)]",['-'],0.609,0.282,0.728,0.587,0.179,0.337,0.558 O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,318.04,291.55700449236576,1.0908329935469883,8,6,151.59,1,331,10,8,0,18,0.05555555555555555,0,1,0.371,2.733,0.0,20.0,1.698,"[(8, 7, 6, 5, 13, 11, 9, 10), (18, 17, 16, 15, 14, 4, 2, 1, 22, 20, 19), (8, 7, 6, 5, 13, 11, 9)]","[(2, 3, 7, 8, 9, 10, 11, 12, 17, 18)]","[(0, 1, 2, 3, 4, 14, 15, 22), (5, 6, 7, 9, 11, 13, 12, 10)]","[(5, 6, 7, 9, 11, 13, 12, 10)]",0,0,0,0,-3.4429448279473425,1.082597217421959,1.1152116611480691,367.9726847794058,415.25817801282847,6.263342113984255,1.4381716745312163,-6.453767402066148,-4.921938386981418,0.8026313781738281,0.02051597088575363,0.134826198220253,0.31805992126464844,0.5597838759422302,0.9934083642438054,0.9982769433408976,0.8763938546180725,0.9967165589332581,0.9930108189582825,0.13600921630859375,0.000454077118774876,0.7938546538352966,97.23073303556588,-0.8513663773065797,2.2654406967937826,0.9992929697036743,0.32638058066368103,0.002221004804596305,3.846611491553631e-07,0.995218813419342,0.00436418829485774,0.00019864883506670594,0.9977195858955383,0.9985313415527344,4.978000303634822e-11,1.267077914235415e-05,7.001634163705946e-16,0.9999997615814209,0.9964536428451538,6.774930430282049,1.6291688589631987,0.9801129282105117,3.600899032969904,4.384491243740599,3.8939238770917446,0.04022297263145447,0.7056560516357422,0.8393280506134033,0.6571294665336609,0.44333258271217346,0.8640249967575073,0.9959174990653992,0.5017117857933044,0.49314385652542114,0.9989032745361328,0.652477502822876,0.32538142800331116,0.0008768084226176143,0.47362449765205383,0.014666163362562656,0.0031101421918720007,0.9946302175521851,0.007255070377141237,0.938488781452179,0.48919007182121277,0.9641580581665039,0.13320361077785492,0.07175388932228088,0.6431665420532227,0.7865879535675049,0.5751156210899353,0.4776129126548767,0.8992844223976135,0.03969952091574669,0.8434299230575562,0.996692419052124,0.9162617325782776," ","[(2,)]",['-'],"[(7, 8, 9, 10, 11, 12)]",['-'],"[(8, 7, 9, 10, 11, 13, 5, 6), (8, 7, 9, 11, 12, 13, 5, 6), (7,), (8, 7, 9, 10), (3, 2, 1, 22, 20, 21), (6, 7, 8, 9, 10, 11, 13, 5), (6, 7, 8, 9, 10, 11, 13, 5), (6, 7, 8, 9, 11, 12, 13, 5)]",['-'],"[(8, 7, 9, 10, 11, 13, 5, 6), (8, 7, 6, 5, 13, 11, 9)]",['-'],0.909,0.358,0.894,0.167,0.708,0.982,0.927 C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,464.1,421.93736469372993,1.099926289620912,12,8,210.51,3,331,10,12,0,24,0.125,5,0,0.244,4.149,0.286,94.37,2.192,"[(10, 9, 8, 7, 15, 13, 11, 12), (20, 19, 18, 17, 16, 6, 5, 25, 24, 22, 21), (10, 9, 8, 7, 15, 13, 11)]","[(9, 10, 11, 12, 13, 14, 19, 20, 22, 23)]","[(7, 8, 9, 11, 13, 15, 14, 12)]","[(7, 8, 9, 11, 13, 15, 14, 12)]",1,0,1,0,-2.828850067924817,1.40748748370074,1.1613960088579969,230.5932098392842,319.7097913586356,5.6670827472605545,3.2174602973782664,-6.163385107345531,-4.885919191080809,0.9969435334205627,2.84346083390119e-06,0.5333592295646667,0.25735950469970703,0.7098263204097748,0.9990635583526455,0.9998984576377552,0.9896273612976074,0.9994664788246155,0.96776282787323,0.003871937282383442,0.00011023211118299514,0.09741051495075226,83.96480859690902,-0.04720942112857214,14.389156382944762,0.43958595395088196,0.01524544321000576,1.2017401331831934e-06,1.3210001270635985e-07,0.011045522056519985,0.0010716720717027783,0.0018067221390083432,0.03732982650399208,0.9957553148269653,3.564967765434801e-10,0.002939585130661726,6.175376316621155e-19,0.9999988079071045,0.9871454238891602,3.191726387179,3.8598701436794487,0.5658012385690308,3.2358406428185993,4.424069821529812,3.7897508740370114,0.013299894519150257,0.5147045254707336,0.9518203735351562,0.8015483021736145,0.17061632871627808,0.5062533020973206,0.9998757839202881,0.06935806572437286,0.0025740955024957657,0.9882127642631531,0.2576253414154053,0.41286420822143555,0.0003466007183305919,0.911586344242096,0.02309783734381199,0.01941247098147869,0.9902313351631165,0.0231904536485672,0.9913568496704102,0.4915495812892914,0.9561693072319031,0.08180894702672958,0.03435612842440605,0.4955538213253021,0.7366697788238525,0.32801270484924316,0.04643755778670311,0.4815996587276459,0.003943720832467079,0.5612465143203735,0.9683440923690796,0.7816199660301208," ","[(1, 2, 3), (9,)]",['-'],"[(9, 10, 11, 12, 13, 14)]",['-'],"[(3,), (10, 9, 11, 12, 13, 15, 7, 8), (10, 9, 11, 13, 14, 15, 7, 8), (9,), (10, 9, 11, 12), (8, 9, 10, 11, 12, 13, 15, 7), (8, 9, 10, 11, 12, 13, 15, 7), (8, 9, 10, 11, 13, 14, 15, 7)]","[(1,), (28, 27, 3)]","[(10, 9, 11, 12, 13, 15, 7, 8), (10, 9, 8, 7, 15, 13, 11)]",['-'],0.654,0.192,0.919,0.753,0.245,0.781,0.914 COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,624.17,569.6137101189514,1.0957776979589477,16,9,258.43,7,331,10,16,0,30,0.23333333333333334,10,1,0.147,4.749,0.464,122.073,1.934,"[(43, 42, 41, 40, 4, 3, 2, 1), (10, 9, 8, 7, 6, 5, 17, 15, 14, 12, 11), (1, 2, 3, 4, 40, 41, 42)]",['-'],"[(40, 4, 3, 2, 42, 41, 43, 1, 0)]",['-'],1,0,1,1,-2.640104168701772,1.120257858247415,0.7217106782275706,196.46162840133263,333.90264710833236,4.906040633424178,4.5221072065914605,-6.3677513556707686,-5.308766843223564,0.9908757209777832,0.0006196463946253061,0.8492172360420227,0.13971519470214844,0.03370308876037598,0.9459159187972546,0.9984910549828783,0.9984460473060608,0.9999316930770874,0.9826732873916626,0.08888491988182068,4.145689217693871e-06,0.0454983115196228,84.48462754387144,-0.10073944019942377,14.11612440009723,4.4868023962862935e-08,1.7500005924375728e-05,8.181773480941956e-09,1.0083393675586194e-07,3.363442431236763e-07,6.647272954296568e-08,5.601550128631061e-06,1.0269134875784403e-08,0.01724323071539402,8.386702461393725e-07,0.0094355633482337,4.4474828441369835e-26,0.9946879148483276,0.42811986804008484,1.2997567400250474,4.342459534927142,0.45272425992717524,3.076919659589922,4.532748698285417,3.659352638761796,0.017175275832414627,0.21400362253189087,0.7297778129577637,0.8164095878601074,0.010916651226580143,0.0468306839466095,0.9754191040992737,0.033763986080884933,2.970342166008777e-06,0.3085702061653137,0.006214656867086887,0.3395150303840637,0.0005626214551739395,0.9160215258598328,0.0361059308052063,0.1937524825334549,0.579183042049408,0.15778659284114838,0.34004727005958557,0.5587000846862793,0.8324916362762451,0.4272518455982208,0.3079017400741577,0.2480013519525528,0.6876362562179565,0.2592185139656067,0.001865000813268125,0.21934598684310913,0.041915010660886765,0.17058809101581573,0.7313176989555359,0.34488388895988464," ","[(19, 20, 21), (9,)]",['-'],['-'],['-'],"[(19,), (10, 9, 11, 12, 13, 14, 7, 8), (43, 42, 2, 1, 0, 3, 4, 40, 41), (9,), (3,), (3, 2, 1, 42, 43, 41, 40, 4), (8, 9, 10, 11, 12, 13, 14, 7), (42, 43, 2, 1, 0, 3, 4, 40, 41)]","[(19,), (29, 28, 26)]","[(10, 9, 8, 7, 14, 12, 11)]",['-'],0.61,0.282,0.811,0.622,0.072,0.366,0.488 O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,302.04,282.7667775408753,1.0681594302793889,7,5,131.36,1,331,10,7,0,18,0.05555555555555555,0,0,0.434,2.545,0.0,19.0,1.701,"[(9, 8, 7, 6, 5, 12, 10, 11), (17, 16, 15, 14, 13, 4, 2, 1, 21, 19, 18), (9, 8, 7, 6, 5, 12, 10)]","[(2, 3, 8, 9, 10, 11, 16, 17, 19, 20)]","[(0, 1, 2, 3, 4, 13, 14, 21), (5, 6, 7, 8, 10, 12, 11, 9)]","[(5, 6, 7, 8, 10, 12, 11, 9)]",0,0,0,0,-3.721593588730969,1.423100316551141,1.447711856550506,336.8897827913762,387.309970206599,6.404078338800729,2.0801236964247583,-6.176813125361752,-4.922717234932641,0.5810019373893738,0.027568915858864784,0.03073093108832836,0.13358932733535767,0.5038003623485565,0.9910802403464913,0.9985934025608003,0.9396374821662903,0.9988316893577576,0.9949548840522766,0.1844816654920578,0.00044528694706968963,0.8375392556190491,98.65996709862283,-0.8791250976442311,1.131221513819997,0.9983119964599609,0.3842901885509491,0.005854999180883169,4.870333941653371e-05,0.4322492778301239,0.02964368276298046,0.00017983840371016413,0.9782965183258057,0.9366993308067322,1.3367440487854765e-06,0.0013728876365348697,2.329862303085406e-09,0.9999616146087646,0.992041289806366,8.288987432403625,1.5857504155115585,1.2100354072414379,3.758565790883778,4.485007716679033,4.112000202015127,0.052721988409757614,0.5455928444862366,0.7825956344604492,0.5860424637794495,0.4799172580242157,0.7887568473815918,0.8969243764877319,0.6001767516136169,0.6032842397689819,0.9984171390533447,0.6736567616462708,0.33738231658935547,0.00859374925494194,0.16367597877979279,0.03249998018145561,0.010642409324645996,0.9748655557632446,0.023035315796732903,0.5824347734451294,0.5608998537063599,0.968848466873169,0.40094488859176636,0.35203325748443604,0.7609954476356506,0.928713858127594,0.839192271232605,0.7209068536758423,0.9366458654403687,0.46982651948928833,0.9002825021743774,0.994746208190918,0.8139574527740479," ","[(2,)]",['-'],['-'],['-'],"[(9, 8, 10, 11, 12, 5, 6, 7), (17, 16, 18, 19, 20, 21, 14, 15), (8,), (9, 8, 10, 11), (3, 2, 1, 21, 19, 20), (7, 8, 9, 10, 11, 12, 5, 6), (7, 8, 9, 10, 11, 12, 5, 6), (15, 16, 17, 18, 19, 20, 21, 14)]",['-'],"[(9, 8, 10, 11, 12, 5, 6, 7), (9, 8, 7, 6, 5, 12, 10)]",['-'],0.891,0.542,0.931,0.217,0.698,0.975,0.921 O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,464.1,421.93736469372993,1.099926289620912,12,8,210.51,4,331,10,12,0,24,0.16666666666666666,5,0,0.229,4.017,0.286,91.0,2.092,"[(9, 8, 7, 6, 5, 12, 10, 11), (17, 16, 15, 14, 13, 4, 2, 1, 32, 30, 29), (9, 8, 7, 6, 5, 12, 10)]",['-'],"[(0, 1, 2, 3, 4, 13, 14, 32), (5, 6, 7, 8, 10, 12, 11, 9)]","[(5, 6, 7, 8, 10, 12, 11, 9)]",1,0,1,0,-4.023366366794106,1.0434354267818824,0.5221976190501791,260.706644399398,396.52551815356946,4.390808533658607,4.015833890993591,-6.339150892243663,-4.977389674454905,0.9892988204956055,0.00039209506940096617,0.035575494170188904,0.9488140419125557,0.2602524757385254,0.999332838517148,0.9990296787582338,0.9998311996459961,0.9999973773956299,0.8663269877433777,0.0007126653217710555,6.634068995481357e-05,0.2584908902645111,81.51886959707367,-0.24192535622707637,15.499191121130243,1.9971561414422467e-05,0.00048288077232427895,1.5636868511137436e-07,2.169862938217193e-07,0.001016267342492938,4.831918886338826e-06,5.164275673763541e-09,7.504593668272719e-06,0.00028767791809514165,3.0231240089051425e-07,0.00013813641271553934,1.46128721161993e-16,0.39021942019462585,0.13911838829517365,3.5020358829539395,4.225532926791741,0.5295998901666659,3.0715827164961165,4.5240390702134015,3.8818107672337474,0.014753947034478188,0.13623346388339996,0.9817702174186707,0.8939059376716614,0.040034327656030655,0.060080014169216156,0.9975034594535828,0.26051145792007446,4.933162563247606e-05,0.6641881465911865,0.021322336047887802,0.5465108156204224,0.00042672475683502853,0.8989148736000061,0.09158173203468323,0.1994437277317047,0.9288750290870667,0.039342258125543594,0.5959740877151489,0.25538355112075806,0.6264166235923767,0.24601876735687256,0.17399677634239197,0.5018630027770996,0.7767354846000671,0.2607981562614441,0.00571580370888114,0.41391903162002563,0.0040541221387684345,0.11270048469305038,0.5443301200866699,0.18717451393604279," ","[(18, 19, 20), (2,)]",['-'],['-'],['-'],"[(18,), (9, 8, 10, 11, 12, 5, 6, 7), (31, 30, 29, 16, 17, 18, 15, 14, 32), (8,), (9, 8, 10, 11), (3, 2, 1, 32, 30, 31), (7, 8, 9, 10, 11, 12, 5, 6), (7, 8, 9, 10, 11, 12, 5, 6)]","[(18,), (22, 21, 20)]","[(9, 8, 10, 11, 12, 5, 6, 7), (9, 8, 7, 6, 5, 12, 10)]",['-'],0.722,0.319,0.961,0.76,0.304,0.85,0.888 C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,448.1,413.14713774223935,1.08460148713306,11,7,190.28,3,331,10,11,0,24,0.125,5,0,0.276,4.008,0.286,91.0,2.165,"[(11, 10, 9, 8, 7, 14, 12, 13), (19, 18, 17, 16, 15, 6, 5, 24, 23, 21, 20), (11, 10, 9, 8, 7, 14, 12)]",['-'],"[(7, 8, 9, 10, 12, 14, 13, 11)]","[(7, 8, 9, 10, 12, 14, 13, 11)]",1,0,1,0,-3.1326613465192246,1.5259526827857115,1.315257810034306,230.39317629153794,317.3670946988119,5.858660380639147,3.5075268958152463,-6.044694596942158,-4.978048898410386,0.985000491142273,1.2324590898060706e-05,0.27949225902557373,0.10505121946334839,0.6573625802993774,0.9985005506314337,0.9998650791676482,0.9937949180603027,0.9997623562812805,0.9556376338005066,0.021015487611293793,0.00013621352263726294,0.07677052915096283,86.13701110030591,-0.06375229052232177,12.887687829595935,0.2619872987270355,0.030643222853541374,2.06613967748126e-05,3.191724681528285e-05,0.00015502686437685043,0.0025046863593161106,0.0006402056314982474,0.006597805302590132,0.9358289837837219,1.1726095863195951e-06,0.17829446494579315,3.921855245073158e-13,0.9995715022087097,0.9800833463668823,3.6016646632102622,3.7203288320498342,0.8309624777375512,3.521216255715559,4.63930429265789,4.088830954951955,0.017485080286860466,0.34257394075393677,0.9288413524627686,0.7505981922149658,0.20330779254436493,0.37262850999832153,0.9967087507247925,0.10018283873796463,0.003913585562258959,0.9831593036651611,0.28876179456710815,0.4379059076309204,0.0035276012495160103,0.6973892450332642,0.05370614677667618,0.06841898709535599,0.9460734128952026,0.07217437028884888,0.9139455556869507,0.5589035749435425,0.9652470946311951,0.3970998227596283,0.2322389930486679,0.6991768479347229,0.911917507648468,0.7189851403236389,0.12023686617612839,0.6816694140434265,0.052658628672361374,0.6227961778640747,0.9672776460647583,0.6442803144454956," ","[(1, 2, 3), (10,)]",['-'],['-'],['-'],"[(3,), (11, 10, 12, 13, 14, 7, 8, 9), (19, 18, 20, 21, 22, 23, 16, 17), (10,), (11, 10, 12, 13), (9, 10, 11, 12, 13, 14, 7, 8), (9, 10, 11, 12, 13, 14, 7, 8), (17, 18, 19, 20, 21, 22, 23, 16)]","[(1,), (27, 26, 3)]","[(11, 10, 12, 13, 14, 7, 8, 9), (11, 10, 9, 8, 7, 14, 12)]",['-'],0.609,0.296,0.931,0.756,0.223,0.564,0.86 O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,302.04,282.7667775408753,1.0681594302793889,7,5,131.36,1,331,10,7,0,18,0.05555555555555555,0,1,0.434,2.558,0.0,19.0,1.335,"[(8, 7, 6, 5, 13, 11, 9, 10), (18, 17, 16, 15, 14, 4, 2, 1, 21, 20, 19), (8, 7, 6, 5, 13, 11, 9)]","[(2, 3, 7, 8, 9, 10, 11, 12, 17, 18)]","[(0, 1, 2, 3, 4, 14, 15, 21), (5, 6, 7, 9, 11, 13, 12, 10)]","[(5, 6, 7, 9, 11, 13, 12, 10)]",0,0,0,0,-3.4800498607727444,1.2042701382247385,1.11338038814476,348.56266577463253,398.43323188361444,6.519990019964079,1.371611422182494,-6.031833554400814,-4.908175333215005,0.8305624723434448,0.022016888484358788,0.13294216990470886,0.624943196773529,0.8661208003759384,0.9953153859823942,0.9979232405312359,0.8390225768089294,0.9949618577957153,0.9820517897605896,0.19104884564876556,0.0003455516998656094,0.6211026310920715,92.71976858089623,-0.6538815986696954,6.640551210527825,0.9956718683242798,0.01887117139995098,0.009142900817096233,1.4186028352014546e-07,0.9807837605476379,0.00035862342338077724,0.0005361660150811076,0.43402954936027527,0.9997482895851135,6.690230314188028e-11,7.448539918186725e-07,7.08838410179018e-16,0.9999752044677734,0.9913881421089172,8.42438451680568,1.728733453674609,0.9556211316150924,3.6538009352902567,4.47343322238491,4.001094547026627,0.06123218685388565,0.7271228432655334,0.8198484182357788,0.6657304167747498,0.4097059369087219,0.8181899785995483,0.9960189461708069,0.6065548658370972,0.7143507599830627,0.9987838864326477,0.571509838104248,0.3381134867668152,0.00250694015994668,0.5140848755836487,0.01970057748258114,0.0040964181534945965,0.9855958223342896,0.0061565362848341465,0.9165522456169128,0.4220179319381714,0.9839792251586914,0.11269061267375946,0.13390739262104034,0.7525640726089478,0.8538081049919128,0.7483064532279968,0.48430174589157104,0.9601805806159973,0.04721244052052498,0.8703839182853699,0.9988071918487549,0.9791700839996338," ","[(7,)]",['-'],"[(7, 8, 9, 10, 11, 12)]",['-'],"[(8, 7, 9, 10, 11, 13, 5, 6), (8, 7, 9, 11, 12, 13, 5, 6), (7,), (8, 7, 9, 10), (6, 7, 8, 9, 10, 11, 13, 5), (6, 7, 8, 9, 10, 11, 13, 5), (6, 7, 8, 9, 11, 12, 13, 5)]",['-'],"[(8, 7, 9, 10, 11, 13, 5, 6), (8, 7, 6, 5, 13, 11, 9)]",['-'],0.904,0.37,0.986,0.294,0.71,0.978,0.886 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,610.15,552.3177248950942,1.1047083453928448,16,10,269.43,6,331,10,16,0,30,0.2,10,1,0.14,4.783,0.444,122.949,2.015,"[(16, 15, 14, 13, 12, 19, 17, 18), (24, 23, 22, 21, 20, 11, 10, 29, 28, 26, 25), (16, 15, 14, 13, 12, 19, 17)]",['-'],"[(12, 13, 14, 15, 17, 19, 18, 16)]","[(12, 13, 14, 15, 17, 19, 18, 16)]",1,0,1,1,-2.3966624509608643,1.4543593143235833,0.9861217528252528,146.76052644264513,286.54290761400426,4.575730971141038,5.3265651815799675,-6.5465185535152814,-5.027014269567584,0.9997676014900208,6.218552783820996e-08,0.6992563605308533,0.6397349238395691,0.7721109688282013,0.9997513772104867,0.9999364810209954,0.9964381456375122,0.9998965263366699,0.8337453007698059,0.0017645511543378234,3.5890516301151365e-05,0.007708161603659391,85.00540007862402,-0.05882845144871322,14.659106522763384,0.00010048750846181065,0.0036400293465703726,1.435439855868026e-07,1.0728634833867545e-06,1.850967123573355e-06,7.46952136978507e-05,2.2591605102206813e-06,1.4790238367368147e-07,0.029205163940787315,2.2940824795369963e-09,0.102011539041996,5.265798256079546e-21,0.9999349117279053,0.7765717506408691,1.610724237126289,4.616004719581511,0.5334126799878232,3.18095323621595,4.680010507981048,3.92731367352551,0.008138716220855713,0.2631899416446686,0.9369220733642578,0.7563759684562683,0.0441393218934536,0.13717405498027802,0.9974439144134521,0.046632070094347,3.591342465369962e-05,0.9045464992523193,0.03027188964188099,0.4063253402709961,0.0003994144790340215,0.8842206001281738,0.0234632957726717,0.14773248136043549,0.8678193092346191,0.09831172972917557,0.8601292967796326,0.46645671129226685,0.9282091856002808,0.18442483246326447,0.11298243701457977,0.15484167635440826,0.7747112512588501,0.19357283413410187,0.0012351478217169642,0.24866817891597748,0.0027211664710193872,0.04808167740702629,0.5635390877723694,0.20500889420509338," ","[(1, 2, 3), (15,)]",['-'],['-'],['-'],"[(3,), (16, 15, 17, 18, 19, 12, 13, 14), (24, 23, 25, 26, 27, 28, 21, 22), (15,), (16, 15, 17, 18), (14, 15, 16, 17, 18, 19, 12, 13), (14, 15, 16, 17, 18, 19, 12, 13), (22, 23, 24, 25, 26, 27, 28, 21)]","[(1,), (32, 31, 8)]","[(16, 15, 17, 18, 19, 12, 13, 14), (16, 15, 14, 13, 12, 19, 17)]",['-'],0.621,0.287,0.847,0.579,0.146,0.394,0.582 O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,448.1,413.14713774223935,1.08460148713306,11,7,190.28,4,331,10,11,0,24,0.16666666666666666,5,0,0.279,3.884,0.286,87.63,2.073,"[(27, 26, 25, 24, 23, 15, 2, 1, 31, 29, 28), (20, 19, 18, 17, 16, 22, 21)]",['-'],['-'],['-'],1,0,1,0,-3.6455081947403065,1.298788581606234,1.0440998768783363,263.1139880143164,363.2430120339782,6.755514273314151,4.021838316999212,-6.346919395562464,-4.970445171881888,0.9791223406791687,0.00024244817905128002,0.34436628222465515,0.016744375228881836,0.028815269470214844,0.9513540156185627,0.9954639310017228,0.9953343272209167,0.9995236396789551,0.9047576189041138,0.10188938677310944,0.0007850175024941564,0.06653068214654922,85.06912213158927,-0.08876254139141647,12.74756220163713,0.0015058425487950444,0.0013420314062386751,9.5842460723361e-07,3.929172635253053e-06,0.00015797324886079878,0.0001790991664165631,0.0007870309054851532,0.008997428230941296,0.5779973864555359,3.53053655999247e-06,0.0027680485509335995,2.3183527512824778e-18,0.9992853999137878,0.8114885687828064,2.893068479512371,3.2972295438251575,0.5630483783066227,3.111642242359231,4.3148458943034065,3.6876182293438524,0.018406609073281288,0.154544860124588,0.8848056793212891,0.8372287750244141,0.05018624663352966,0.2394859939813614,0.9951682090759277,0.3536519706249237,0.00019074731972068548,0.862419843673706,0.043114420026540756,0.6248456835746765,0.007452751975506544,0.6863835453987122,0.05378628149628639,0.10828887671232224,0.980757474899292,0.05358220636844635,0.3506244122982025,0.7469020485877991,0.7277140617370605,0.7420174479484558,0.2556687891483307,0.8833233118057251,0.9913455247879028,0.8515157699584961,0.027968063950538635,0.6628629565238953,0.11251555383205414,0.0829392597079277,0.9609049558639526,0.7547364830970764," ","[(4, 5, 6), (26,)]",['-'],['-'],['-'],"[(4,), (27, 26, 28, 29, 30, 31, 24, 25), (26,), (25, 26, 27, 28, 29, 30, 31, 24)]","[(4,), (8, 7, 6)]","[(20, 19, 18, 17, 16, 22, 21)]",['-'],0.621,0.302,0.879,0.638,0.268,0.599,0.666 O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,464.1,421.93736469372993,1.099926289620912,12,8,210.51,5,331,10,12,0,23,0.21739130434782608,5,0,0.224,4.158,0.286,89.0,2.204,"[(20, 19, 18, 17, 16, 23, 21, 22), (28, 27, 26, 25, 24, 15, 2, 1, 32, 30, 29), (20, 19, 18, 17, 16, 23, 21)]",['-'],"[(16, 17, 18, 19, 21, 23, 22, 20)]","[(16, 17, 18, 19, 21, 23, 22, 20)]",1,0,1,0,-3.711704442245434,0.9323315629302151,0.4714013949827365,264.23360979333233,405.04775533902887,5.179277361257566,3.5893434466549152,-6.166676552423071,-4.936038001253156,0.970710813999176,1.4659359294455498e-05,0.2404518723487854,0.7243390679359436,0.9686802141368389,0.9995527299761306,0.9998973296605982,0.8949870467185974,0.9947965741157532,0.7826730012893677,0.0017549452604725957,0.00034734580549411476,0.5647894144058228,83.49061924030889,-0.07666131233647978,15.120496815367787,0.6731141209602356,0.18416321277618408,7.821278131814324e-07,1.3236727681942284e-05,0.00011109265324193984,0.0031550393905490637,9.323826088802889e-05,0.022158095613121986,0.8163467049598694,4.3646295466714946e-08,0.013282440602779388,1.223882106771157e-12,0.9991666078567505,0.8231069445610046,3.4099092477486765,2.4774122390561453,0.4852190457296124,3.0619776262143867,4.481306823464727,3.771436764622524,0.013597676530480385,0.18384256958961487,0.8158289194107056,0.9284554719924927,0.07959792762994766,0.36151760816574097,0.9998084902763367,0.27689146995544434,0.0009712387691251934,0.9522466063499451,0.14917375147342682,0.5556929707527161,0.009339009411633015,0.7753963470458984,0.06460565328598022,0.0579618364572525,0.9855517148971558,0.044219985604286194,0.9091967940330505,0.721055805683136,0.8154016733169556,0.585034966468811,0.4024184048175812,0.338955283164978,0.8658874034881592,0.7987574338912964,0.05265987664461136,0.5557373762130737,0.030850324779748917,0.6517662405967712,0.9407799243927002,0.27736109495162964," ","[(4, 5, 6), (19,)]",['-'],['-'],['-'],"[(4,), (20, 19, 21, 22, 23, 16, 17, 18), (28, 27, 29, 30, 31, 32, 25, 26), (19,), (20, 19, 21, 22), (18, 19, 20, 21, 22, 23, 16, 17), (18, 19, 20, 21, 22, 23, 16, 17), (26, 27, 28, 29, 30, 31, 32, 25)]","[(4,), (8, 7, 6)]","[(20, 19, 21, 22, 23, 16, 17, 18), (20, 19, 18, 17, 16, 23, 21)]",['-'],0.644,0.299,0.906,0.506,0.307,0.606,0.906 O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1,452.11,433.6252626676051,1.0426283681413746,9,6,156.91,2,331,14,9,0,29,0.06896551724137931,3,1,0.195,4.001,0.208,100.345,1.713,"[(8, 7, 6, 5, 4, 11, 9, 10), (32, 1, 0), (8, 7, 6, 5, 4, 11, 9)]","[(7, 8, 9, 10, 15, 16, 24, 25, 26, 27)]","[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",0,0,1,0,-3.805365312792345,1.322034609686006,1.0134183069469842,242.06085642946482,378.5204514378625,7.840302338048265,3.794746564937805,-6.560980585739488,-4.95302091491379,0.4719163775444031,1.0398975973657798e-06,0.009541983716189861,7.927417755126953e-05,0.8719698935747147,0.7162982821464539,0.9936220282688737,0.6108480095863342,0.49339720606803894,0.00034574841265566647,0.00033492487273178995,0.0064316303469240665,0.9667784571647644,91.21053928193336,-0.12327243510895414,12.511667680715668,8.44247622922012e-08,0.836789608001709,5.341965515981428e-05,8.376406412935467e-07,0.000708062550984323,1.943896677403245e-06,6.839983494964091e-14,1.5573307337035658e-06,0.0033389627933502197,2.0395971660036594e-05,1.0,5.959943850963164e-22,0.9836311340332031,5.542577127926052e-06,12.987705758644438,2.688437723003827,1.0664566754984226,3.814349940943372,4.885511129985168,4.5381339367951306,0.08251967281103134,0.6259554624557495,0.9327811598777771,0.519520103931427,0.5300462245941162,0.967889130115509,0.9999402761459351,0.054992228746414185,0.0014272226253524423,0.9290626645088196,0.8423244953155518,0.832734227180481,0.09665577858686447,0.9296723008155823,0.0924578532576561,0.20287375152111053,0.9993265867233276,0.021330958232283592,0.99661785364151,0.617461621761322,0.39385995268821716,0.06850273907184601,0.052391909062862396,0.3840034008026123,0.018883666023612022,0.7116818428039551,0.10423856973648071,0.47593286633491516,0.009275950491428375,0.04478012025356293,0.6847133040428162,0.020451748743653297," ","[(7,)]",['-'],['-'],['-'],"[(8, 7, 9, 10, 11, 4, 5, 6), (16, 15, 17, 18, 19, 20, 12, 13, 14), (7,), (8, 7, 9, 10), (21, 20, 19, 18), (6, 7, 8, 9, 10, 11, 4, 5), (2, 1, 0, 32, 13), (6, 7, 8, 9, 10, 11, 4, 5)]","[(30, 29, 20), (17, 31)]","[(8, 7, 9, 10, 11, 4, 5, 6), (8, 7, 6, 5, 4, 11, 9)]",['-'],0.9,0.058,0.547,0.603,0.319,0.586,0.208 O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1,452.11,433.6252626676051,1.0426283681413746,9,6,156.91,2,331,14,9,0,29,0.06896551724137931,3,1,0.195,4.001,0.208,100.345,1.713,"[(8, 7, 6, 5, 4, 11, 9, 10), (32, 1, 0), (8, 7, 6, 5, 4, 11, 9)]","[(7, 8, 9, 10, 15, 16, 24, 25, 26, 27)]","[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",0,0,1,0,-3.7727244698341353,1.4216664341752148,1.1117811736716696,237.02040329495873,374.64351735116963,7.967209087152336,4.053314450192968,-6.609669335169543,-4.936400550411115,0.6029766201972961,1.3352684618439525e-05,0.01050091627985239,5.042552947998047e-05,0.8925864845514297,0.9268352761864662,0.9966086440254003,0.8967095017433167,0.8504245281219482,0.00501358462497592,0.003424229798838496,0.006585989147424698,0.9914401769638062,92.74099378669153,-0.09974131563618532,9.762158061367234,2.7707315553016088e-08,0.7111912369728088,9.012775308292476e-07,8.570881618652493e-06,0.0007663742289878428,1.4489003660855815e-05,4.297123637822531e-13,1.5430069311150874e-07,0.011489656753838062,0.0015592626295983791,0.9999998807907104,1.3339862897990543e-19,0.9965513944625854,1.1542348147486337e-05,11.276793118335132,2.783424765164307,1.0850312523561403,3.883445573476655,5.009724844432359,4.613999960002998,0.13237576186656952,0.7635697722434998,0.7553548812866211,0.576856791973114,0.5211787819862366,0.9768557548522949,0.999944806098938,0.17944948375225067,0.00036354848998598754,0.9089934825897217,0.48081156611442566,0.9139412641525269,0.09569896757602692,0.9732271432876587,0.14637954533100128,0.39344504475593567,0.9984312653541565,0.011831069365143776,0.9949164390563965,0.7575448751449585,0.4550091028213501,0.08456265926361084,0.11176405847072601,0.36675673723220825,0.023361261934041977,0.6990569829940796,0.08322115987539291,0.3467416763305664,0.005216081161051989,0.040499914437532425,0.7396912574768066,0.02025902457535267," ","[(7,)]",['-'],['-'],['-'],"[(8, 7, 9, 10, 11, 4, 5, 6), (16, 15, 17, 18, 19, 20, 12, 13, 14), (7,), (8, 7, 9, 10), (21, 20, 19, 18), (6, 7, 8, 9, 10, 11, 4, 5), (2, 1, 0, 32, 13), (6, 7, 8, 9, 10, 11, 4, 5)]","[(30, 29, 20), (17, 31)]","[(8, 7, 9, 10, 11, 4, 5, 6), (8, 7, 6, 5, 4, 11, 9)]",['-'],0.88,0.05,0.652,0.631,0.317,0.581,0.215 CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2,340.13,351.6662497571808,0.9671954594302229,5,3,86.99,3,331,10,5,0,19,0.15789473684210525,1,0,0.735,3.182,0.25,60.04,2.181,"[(9, 8, 6, 5, 11, 10, 13, 14, 15), (21, 20, 19, 18, 17, 23, 22)]","[(14, 13, 15, 16, 17, 18, 19, 20, 22, 23, 24, 9, 8, 6, 5, 11, 10)]",['-'],['-'],0,0,0,0,-4.701478297688066,3.403691560917348,3.8831842761439637,193.94730348143412,368.17874740695305,9.161324970891103,4.6193523671424455,-5.043514709405779,-4.776918019835176,0.5365173816680908,0.9866225123405457,0.02876541204750538,0.001542210578918457,0.0037797093391418457,0.9680160097777843,0.9997058948210906,0.9961943626403809,0.9998801946640015,0.9982588887214661,0.9899460673332214,2.5681993065518327e-06,0.9221042990684509,95.20806056052623,0.2155632075779095,5.676011516158471,0.027705153450369835,0.03312015160918236,0.9978510141372681,0.8280227184295654,0.999305248260498,0.18550874292850494,0.002571346005424857,0.8997726440429688,0.9994444251060486,0.02245933935046196,0.9997884631156921,5.050125650996051e-08,0.9994909763336182,0.9999330043792725,5.2542861591841685,1.2600985431756482,1.6127590399358436,4.416507624322987,5.757819373648866,5.159823266257493,0.05157316103577614,0.545863151550293,0.24038417637348175,0.7527666091918945,0.7066709399223328,0.6257859468460083,0.9401390552520752,0.4446484446525574,0.0009595507872290909,0.9724278450012207,0.6921940445899963,0.7088111639022827,0.7140754461288452,0.4260816276073456,0.09404324740171432,0.7694090604782104,0.9803435802459717,0.1463693231344223,0.6063574552536011,0.7874573469161987,0.9430903196334839,0.010284917429089546,0.0037498408928513527,0.5097623467445374,0.7755325436592102,0.6290271282196045,0.1432233303785324,0.8996208310127258,0.05509123206138611,0.030030082911252975,0.9985418319702148,0.15104572474956512," ","[(6,)]",['-'],['-'],['-'],"[(10, 13, 14, 15), (7, 6, 5, 11, 12, 10, 9, 8), (7, 6, 8, 9, 24, 16, 10, 11, 5), (6,), (17, 16, 24, 9), (8, 6, 7, 5, 11, 12, 10, 9)]",['-'],"[(7, 6, 5, 11, 10, 9, 8)]",['-'],0.836,0.923,0.61,0.46,0.407,0.785,0.092 CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O,340.13,351.6662497571808,0.9671954594302229,5,3,86.99,3,331,10,5,0,19,0.15789473684210525,1,0,0.735,3.209,0.25,60.04,2.2,"[(9, 8, 6, 5, 12, 11, 23, 24, 22), (19, 18, 17, 16, 15, 21, 20)]","[(24, 23, 22, 14, 15, 16, 17, 18, 20, 21, 13, 12, 5, 6, 8, 9, 11)]",['-'],['-'],0,0,0,0,-4.651451635007282,3.4904639928269994,3.887203053309313,177.4977856811343,336.8292231495816,8.758706273715944,5.019243400463004,-4.945044393035275,-4.754497357438215,0.06532225012779236,0.8661530017852783,0.2876832187175751,0.0017586946487426758,0.4473419189453125,0.9956609648652375,0.9996959179698024,0.9527797102928162,0.9862911105155945,0.9981669187545776,0.8201496005058289,8.905952563509345e-05,0.9468388557434082,94.73271611888985,0.4438120122156397,4.932850705691406,0.0020382669754326344,0.004906192887574434,0.9999569654464722,0.28011617064476013,0.9999338388442993,0.0037413695827126503,0.0002217497822130099,0.5479933023452759,0.4612825810909271,8.201967830245849e-06,1.0,7.53398143871209e-09,0.999998927116394,0.9999814033508301,6.835324062842113,1.3365363185504364,1.7238101079455925,4.711721202590644,5.861678738272167,5.3559612406685595,0.07260168343782425,0.49861612915992737,0.5603508353233337,0.7456778883934021,0.8855270147323608,0.79030841588974,0.9781187772750854,0.2920874059200287,0.00182736711576581,0.9575743675231934,0.9643855094909668,0.809088945388794,0.8051679134368896,0.4989092946052551,0.12836964428424835,0.8395340442657471,0.9939813017845154,0.11572853475809097,0.8239802718162537,0.7591186761856079,0.9670489430427551,0.019623124971985817,0.0028054588474333286,0.2930949330329895,0.8033047914505005,0.6400109529495239,0.057309363037347794,0.8490285873413086,0.10505961626768112,0.17108361423015594,0.9937289953231812,0.07918260991573334," ","[(6,)]",['-'],['-'],['-'],"[(11, 23, 24, 22), (7, 6, 8, 9, 10, 11, 12, 5), (7, 6, 5, 12, 13, 14, 11, 9, 8), (6,), (15, 14, 13, 12), (5, 6, 7, 8, 9, 10, 11, 12)]",['-'],"[(7, 6, 5, 12, 11, 9, 8)]",['-'],0.89,0.87,0.554,0.522,0.371,0.748,0.077 COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2,270.09,276.3285408580029,0.9774234654204297,4,1,55.76,2,331,10,4,0,18,0.1111111111111111,1,0,0.911,2.654,0.188,51.368,1.595,"[(2, 3, 4, 6, 7, 8, 9, 10, 11)]","[(10, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 7, 6, 4, 3, 2, 8)]",['-'],['-'],0,0,0,0,-4.365969999904474,3.041093370535015,2.9849296470361106,177.7332408575797,346.4302663995493,9.280217152932526,4.927389489684466,-4.82014125117572,-4.753539794020079,0.09375858306884766,0.9864850044250488,0.011904904618859291,0.00018149614334106445,0.0008279085159301758,0.4297869801521301,0.96723223477602,0.9831289649009705,0.9993184804916382,0.9822607636451721,0.9965577721595764,0.0802377387881279,0.9095237851142883,98.0482662366485,0.19298017142010185,1.6759637976739092,0.12221731245517731,0.431500643491745,0.9998407363891602,0.2540968656539917,0.999298095703125,0.08057215064764023,0.054271310567855835,0.005588557105511427,0.9887775778770447,0.35705873370170593,0.01151240337640047,1.3667245184478816e-05,0.322094589471817,0.9626141786575317,6.132383510785637,1.1951138735995892,1.4027154303207912,3.9782039990594646,5.478109523197137,4.693592058829139,0.18490000069141388,0.550434410572052,0.30523478984832764,0.7196324467658997,0.46663665771484375,0.6098074913024902,0.7001924514770508,0.6259017586708069,0.12318773567676544,0.9948464632034302,0.1123429462313652,0.7919348478317261,0.9206917881965637,0.27969324588775635,0.23008380830287933,0.6147140264511108,0.7963991761207581,0.0879095196723938,0.15848761796951294,0.38060474395751953,0.853183388710022,0.18402691185474396,0.08442302793264389,0.18067513406276703,0.8960879445075989,0.07661168277263641,0.003834255039691925,0.31734833121299744,0.3570304811000824,0.019288236275315285,0.8074544072151184,0.15915757417678833," ",['-'],['-'],['-'],['-'],"[(8, 9, 10, 11), (5, 4, 3, 2, 1, 0, 8, 7, 6), (13, 12, 19, 7)]",['-'],"[(5, 4, 3, 2, 8, 7, 6)]",['-'],0.423,0.789,0.2,0.336,0.382,0.676,0.046 C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,450.12,415.78359668998115,1.0825823904150336,11,7,186.37,3,331,10,11,0,24,0.125,7,1,0.313,4.35,0.381,94.034,2.509,"[(9, 11, 12, 14, 15, 8, 6, 7, 5), (22, 21, 20, 19, 18, 25, 23, 24), (22, 21, 20, 19, 18, 25, 23)]","[(7, 6, 5, 17, 18, 19, 20, 21, 23, 25, 16, 15, 14, 12, 11, 9, 8)]","[(18, 19, 20, 21, 23, 25, 24, 22)]","[(18, 19, 20, 21, 23, 25, 24, 22)]",1,0,1,0,-3.3345275839376884,1.3909676716068726,1.1476653690545404,244.09938525458313,326.72685047753237,7.050556908584129,3.5220217674956658,-6.411122207755661,-5.135085290537278,0.9524920582771301,1.9973063899669796e-05,0.31767478585243225,0.4874127507209778,0.9061755239963531,0.9994101722841151,0.9995097815408371,0.9993165731430054,0.9998712539672852,0.4153514802455902,0.00020207893976476043,0.01169538963586092,0.40542373061180115,80.51842250291064,-0.3277255180947105,16.779861424908187,1.4102482964517549e-05,0.04666416719555855,0.00023501479881815612,8.520731853423058e-07,0.0001954529870999977,1.8342819885219797e-06,0.0008287616074085236,1.2376438462524675e-05,0.7691226005554199,1.1438761248427909e-05,0.9965953230857849,2.4467731617667948e-18,0.9994839429855347,0.2554248869419098,4.17335599903843,3.737912122342001,0.5634669054801522,3.2638734890883008,4.671480786417103,4.015107981928654,0.030098680406808853,0.49576738476753235,0.7857547998428345,0.8040734529495239,0.2145993560552597,0.20285004377365112,0.9909974336624146,0.09613946080207825,0.00046515429858118296,0.90803462266922,0.21429191529750824,0.5582125186920166,0.007891801185905933,0.8909828662872314,0.08221255987882614,0.4658023715019226,0.9813986420631409,0.12201080471277237,0.8421586751937866,0.6217925548553467,0.9226804971694946,0.02864992804825306,0.014959952794015408,0.05977665260434151,0.2998181879520416,0.2653970420360565,7.514007302233949e-05,0.35082876682281494,0.0004891895805485547,0.15798552334308624,0.6683040261268616,0.011236038990318775," ","[(1, 2, 3), (9,)]",['-'],['-'],['-'],"[(5, 6, 7, 8), (3,), (22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 11, 12, 13, 14, 15, 8), (10, 9, 8, 15, 16, 17, 14, 12, 11), (9,), (22, 21, 23, 24), (18, 17, 16, 15), (20, 21, 22, 23, 24, 25, 18, 19), (20, 21, 22, 23, 24, 25, 18, 19), (8, 9, 10, 11, 12, 13, 14, 15)]","[(1,), (27, 26, 3)]","[(22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 8, 15, 14, 12, 11)]",['-'],0.471,0.431,0.109,0.48,0.455,0.286,0.383 Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccccc1)O2,284.1,293.62452608186015,0.967562225782172,4,2,66.76,1,331,10,4,0,18,0.05555555555555555,1,0,0.842,2.892,0.235,57.429,1.743,"[(6, 4, 2, 1, 8, 7, 10, 11, 12)]","[(11, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 6, 4, 2, 1, 8, 7)]",['-'],['-'],0,1,0,0,-5.071054504804818,3.3578507621575353,3.9327370250160354,187.62116032195553,365.5552175398925,9.083929074788477,4.4044967476278485,-4.913502590346509,-4.73463754630981,0.7976447343826294,0.9917728304862976,0.005226031877100468,0.0003879666328430176,0.0013485550880432129,0.2511194348335266,0.8122521042823792,0.9994908571243286,0.9966553449630737,0.39978307485580444,0.9784352779388428,0.08647410571575165,0.996101975440979,98.2496639779292,0.08860196799208503,1.5714162120228796,0.3116791844367981,0.9774226546287537,0.922359824180603,0.07225463539361954,0.8821669220924377,0.12360768765211105,0.00038950250018388033,0.008461926132440567,0.3722256124019623,0.9380255937576294,0.7869317531585693,0.00014295679284259677,0.6845802664756775,0.9829608798027039,3.8550421203639873,0.9727334682941922,1.4738153694093445,4.250677363937814,5.798046386042906,5.053985945953979,0.05937868356704712,0.48771440982818604,0.17326746881008148,0.6770450472831726,0.5658416152000427,0.48778021335601807,0.9317377209663391,0.4135059416294098,0.05818154662847519,0.9962543249130249,0.36371326446533203,0.8078734278678894,0.7925496101379395,0.3945891857147217,0.24447710812091827,0.5805957913398743,0.8667766451835632,0.11795828491449356,0.3421209156513214,0.3679616153240204,0.6206585168838501,0.08968444168567657,0.0033494061790406704,0.4370463490486145,0.507010817527771,0.01394343189895153,0.08523765951395035,0.3498384356498718,0.017365800216794014,0.08743025362491608,0.9714775681495667,0.3322790563106537," ","[(2,)]",['-'],['-'],['-'],"[(7, 10, 11, 12), (3, 2, 1, 8, 9, 7, 6, 4), (3, 2, 4, 6, 20, 13, 7, 8, 1), (2,), (14, 13, 20, 6), (4, 2, 3, 1, 8, 9, 7, 6)]",['-'],"[(3, 2, 1, 8, 7, 6, 4)]",['-'],0.602,0.71,0.294,0.305,0.33,0.85,0.017 COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,302.08,293.9089947609838,1.0278011404368932,6,3,96.22,2,331,10,6,0,18,0.1111111111111111,1,0,0.789,2.912,0.188,57.789,1.713,"[(11, 13, 14, 16, 17, 10, 8, 9, 7), (21, 20, 19, 5, 4, 3, 2, 1), (1, 2, 3, 4, 5, 19, 20)]","[(9, 8, 7, 6, 5, 4, 3, 2, 20, 19, 18, 17, 16, 14, 13, 11, 10)]","[(5, 4, 3, 2, 20, 19, 21, 1, 0)]",['-'],0,0,0,0,-3.9311289681611337,2.729435031754119,2.5973122168464515,205.7687552985908,335.1106977531351,8.6391235246737,6.175837631111516,-5.069227930684617,-4.809947113792468,0.058521587401628494,0.47068333625793457,0.07741113752126694,0.009158134460449219,0.1308467984199524,0.8921094313263893,0.9969950756058097,0.9876067042350769,0.9992691874504089,0.9752036333084106,0.4488687515258789,0.006382505875080824,0.7380384206771851,97.07687040181423,-0.3776941348616679,2.4177592684993985,0.8771924376487732,0.9787117838859558,0.9604702591896057,0.0002311597199877724,0.9729892015457153,0.29800647497177124,0.0063058375380933285,0.05418010801076889,0.9183551073074341,0.020195337012410164,0.8919515609741211,1.4431290651373274e-07,0.9960399866104126,0.968285083770752,4.432754460806188,1.6593468232909832,1.0200668036910394,3.597159391686649,4.852770972729272,4.005817090356466,0.09289015829563141,0.4884840250015259,0.8192662596702576,0.749181866645813,0.6871916651725769,0.8577231764793396,0.868813693523407,0.6430832147598267,0.07749929279088974,0.9929199814796448,0.952565610408783,0.6851251125335693,0.5320519208908081,0.27569153904914856,0.14555084705352783,0.5105186104774475,0.9811906218528748,0.17230407893657684,0.7579038739204407,0.7149090766906738,0.7991880774497986,0.20702318847179413,0.057682957500219345,0.0841461643576622,0.5643897652626038,0.022753261029720306,0.0023811236023902893,0.27750393748283386,0.07296762615442276,0.07994123548269272,0.8757412433624268,0.024439996108412743," ","[(11,)]",['-'],['-'],['-'],"[(7, 8, 9, 10), (12, 11, 13, 14, 15, 16, 17, 10), (12, 11, 10, 17, 18, 6, 16, 14, 13), (21, 20, 2, 1, 0, 3, 4, 5, 19), (11,), (3,), (5, 6, 18, 17), (3, 2, 1, 20, 21, 19, 5, 4), (10, 11, 12, 13, 14, 15, 16, 17), (20, 21, 2, 1, 0, 3, 4, 5, 19)]",['-'],"[(12, 11, 10, 17, 16, 14, 13)]",['-'],0.56,0.849,0.266,0.378,0.358,0.83,0.084 COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,610.19,563.4599421152027,1.0829341260877834,15,8,234.29,7,331,10,15,0,30,0.23333333333333334,11,0,0.185,4.818,0.536,120.977,1.945,"[(11, 13, 14, 37, 38, 10, 8, 9, 7), (42, 41, 40, 5, 4, 3, 2, 1), (1, 2, 3, 4, 5, 40, 41)]","[(9, 8, 7, 6, 5, 4, 3, 2, 41, 40, 39, 38, 37, 14, 13, 11, 10)]","[(5, 4, 3, 2, 41, 40, 42, 1, 0)]",['-'],1,0,1,1,-2.4855901515877945,0.9314635716528976,0.2557676461702798,195.07783596769855,349.3597161110579,5.814303692431114,5.426623494004216,-6.477905974846854,-5.2526337387275515,0.9930693507194519,0.001548083615489304,0.3450324237346649,0.31690168380737305,0.017385005950927734,0.9493033587932587,0.9972217355389148,0.999752938747406,0.9999926090240479,0.37968572974205017,0.00791170634329319,2.0223418687237427e-05,0.16139094531536102,81.38501033293578,-0.2231084314915345,16.208607775043326,1.7350635901983158e-12,5.239991423877655e-06,3.948669302644703e-07,2.3884704977716886e-11,1.9930654161726125e-05,3.6552649795851266e-09,7.415034558588829e-11,1.930524289690469e-14,2.1405864458756696e-07,2.874110941775143e-05,0.4575219452381134,1.209052057507257e-26,0.06506103277206421,0.19632600247859955,1.4333488579441482,4.9181012295866555,0.3956009958119646,3.0353642493770567,4.70778686818868,3.8357679665231172,0.029778337106108665,0.15985813736915588,0.9721846580505371,0.9444522857666016,0.0244660172611475,0.03222125396132469,0.9831513166427612,0.03449244052171707,8.835615261659768e-08,0.07755547761917114,0.021439263597130775,0.6306193470954895,0.004152978770434856,0.9864372611045837,0.19665181636810303,0.9547927975654602,0.7244681119918823,0.4181663691997528,0.7574643492698669,0.37304389476776123,0.4055107831954956,0.055818140506744385,0.036790285259485245,0.01629820466041565,0.2194322794675827,0.004266027826815844,9.43115446716547e-06,0.017626123502850533,0.004939609207212925,0.003098372370004654,0.07726388424634933,0.004454934969544411," ","[(16, 17, 18)]",['-'],['-'],['-'],"[(7, 8, 9, 10), (16,), (12, 11, 10, 38, 39, 6, 37, 14, 13), (42, 41, 2, 1, 0, 3, 4, 5, 40), (3,), (5, 6, 39, 38), (3, 2, 1, 41, 42, 40, 5, 4), (41, 42, 2, 1, 0, 3, 4, 5, 40)]","[(16,), (26, 25, 23)]","[(12, 11, 10, 38, 37, 14, 13)]",['-'],0.564,0.485,0.099,0.344,0.071,0.152,0.302 COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2,354.15,368.96223498103814,0.9598543331086462,5,2,75.99,4,331,10,5,0,19,0.21052631578947367,1,0,0.8,3.16,0.286,59.815,2.143,"[(2, 3, 4, 6, 12, 13, 14, 15, 16), (22, 21, 20, 19, 18, 24, 23)]","[(15, 14, 16, 17, 18, 19, 20, 21, 23, 24, 25, 12, 6, 4, 3, 2, 13)]",['-'],['-'],0,0,0,0,-4.490113533665139,3.243783435818923,3.487046483084758,179.97109855613326,334.39815860852053,8.932633038734457,5.162830655036222,-4.82551492985325,-4.737624444186847,0.05958928167819977,0.9676854610443115,0.044269103556871414,0.02474921941757202,0.49385589361190796,0.9927621190436184,0.999777422635816,0.9831662178039551,0.9979242086410522,0.9985671043395996,0.9681558609008789,0.00010691682109609246,0.9036925435066223,94.82294376638752,0.2530481065824054,4.5455804780344495,0.03150608018040657,0.08463982492685318,0.9999992847442627,0.999647855758667,0.9999911785125732,0.15867480635643005,0.18119584023952484,0.9316737651824951,0.9872307181358337,9.25153071875684e-05,0.9999716281890869,1.7760894479579292e-05,0.9999592304229736,0.9999922513961792,5.659493841397085,1.1706561156873083,1.6500724823289799,4.523201143717383,5.808357161334056,5.297955065043784,0.14850637316703796,0.5979198217391968,0.4166746735572815,0.6847843527793884,0.7474768161773682,0.592043936252594,0.8878772854804993,0.632486879825592,0.0003809518530033529,0.7801913619041443,0.7936213612556458,0.764515221118927,0.6722522974014282,0.49650734663009644,0.29207947850227356,0.7200930714607239,0.9182345271110535,0.08422114700078964,0.34546947479248047,0.7935826778411865,0.9935207962989807,0.014054703526198864,0.006605203729122877,0.4264982342720032,0.9136099219322205,0.8167528510093689,0.038402900099754333,0.8759958148002625,0.20114411413669586,0.17998705804347992,0.9979991316795349,0.40713927149772644," ",['-'],['-'],['-'],['-'],"[(13, 14, 15, 16), (5, 4, 3, 2, 1, 0, 13, 12, 6), (18, 17, 25, 12)]",['-'],"[(5, 4, 3, 2, 13, 12, 6)]",['-'],0.714,0.275,0.735,0.513,0.289,0.693,0.022 C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O,438.2,461.59592910407355,0.9493151312025575,6,3,96.22,7,331,10,6,0,20,0.35,2,0,0.486,3.911,0.346,68.514,2.554,"[(14, 13, 11, 10, 18, 17, 30, 31, 29), (25, 24, 23, 22, 21, 27, 26)]","[(31, 30, 29, 20, 21, 22, 23, 24, 26, 27, 19, 18, 10, 11, 13, 14, 17)]",['-'],['-'],0,0,1,0,-4.8633547839357245,3.4603999724464223,4.061545140173093,172.74402929005436,347.1674586100728,9.088746721667862,5.516122052913341,-4.934231380012617,-4.750273646496933,0.014287245459854603,0.4383646845817566,0.10047150403261185,5.245208740234375e-06,0.005943894386291504,0.0466577410697937,0.7943534106016159,0.5999463796615601,0.615523099899292,0.7028055191040039,0.9537591934204102,0.013712778687477112,0.9660708904266357,95.80013409815885,0.2562526088185713,3.4071086466819533,5.585945473285392e-05,0.1710232049226761,0.9852609038352966,0.9603958129882812,0.8361613154411316,0.8242928385734558,2.9498633011826314e-05,0.5055885314941406,0.9818519353866577,5.319643605616875e-05,0.8994849920272827,3.753442712195465e-08,0.20939520001411438,0.9695044159889221,3.3446949717814185,1.7923873417154916,1.8126408344158544,4.834985203064088,6.449842075056744,5.848212209855961,0.13470856845378876,0.5091248154640198,0.5773918628692627,0.6310395002365112,0.754964292049408,0.8575263023376465,0.9629543423652649,0.2993181347846985,0.010245497338473797,0.9641780853271484,0.905190646648407,0.8322941660881042,0.7909424901008606,0.5057151913642883,0.15724575519561768,0.5089641809463501,0.9764556288719177,0.15969207882881165,0.7983853816986084,0.6083717346191406,0.5858345627784729,0.015299104154109955,0.016857799142599106,0.15812255442142487,0.4297023117542267,0.02980905957520008,0.015075319446623325,0.5159339904785156,0.0816795602440834,0.08368279784917831,0.9770858287811279,0.27892521023750305," ","[(24,)]",['-'],['-'],['-'],"[(17, 30, 31, 29), (25, 24, 26, 27, 28, 21, 22, 23), (12, 11, 10, 18, 19, 20, 17, 14, 13), (24,), (21, 20, 19, 18), (21, 27, 28, 26, 24, 25, 23, 22)]",['-'],"[(12, 11, 10, 18, 17, 14, 13)]",['-'],0.887,0.577,0.353,0.444,0.424,0.749,0.056 O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21,418.13,398.20314278700005,1.0500419385782167,9,5,145.91,4,331,10,9,0,24,0.16666666666666666,6,0,0.472,3.856,0.381,83.586,1.913,"[(23, 24, 25, 27, 28, 29, 1, 0, 2), (8, 7, 6, 5, 4, 21, 20)]","[(0, 1, 2, 3, 4, 5, 6, 7, 20, 21, 22, 23, 24, 25, 27, 28, 29)]",['-'],['-'],0,0,1,0,-3.046406503438056,1.4630016719572168,1.0519899762126772,190.5525819665288,323.9224205468844,7.877167472514524,5.432470692961819,-6.6227205500931445,-4.9886768825393215,0.9588155150413513,0.05039261654019356,0.13207437098026276,0.2557632327079773,0.004675149917602539,0.9825915284454823,0.992888308595866,0.9997339844703674,0.9999986886978149,0.942523181438446,0.12249019742012024,0.00043036340503022075,0.05932261422276497,89.99847281458594,-0.215103992089013,10.440101157269778,2.914053220948176e-09,0.04046626016497612,0.00016851226973813027,0.05291106924414635,0.04329318925738335,1.4844071301922668e-05,3.902055425442086e-07,3.069548597522953e-07,0.15652388334274292,0.00043319931137375534,9.654219320509583e-05,1.3913754859633948e-13,0.11011448502540588,0.13750839233398438,2.501980509085633,3.6967842304060663,0.538201306183471,3.2611394288761,4.814895997906283,3.9106979238673296,0.06472203880548477,0.1431134194135666,0.9432067275047302,0.9564846754074097,0.0467962771654129,0.048757053911685944,0.9804156422615051,0.5500935316085815,1.5424553566845134e-05,0.5430193543434143,0.011600390076637268,0.833163857460022,0.09846438467502594,0.8960634469985962,0.27779901027679443,0.8148075342178345,0.9372905492782593,0.09956962615251541,0.3682781755924225,0.49027296900749207,0.5542175769805908,0.3438309133052826,0.07412451505661011,0.4979531168937683,0.8432366847991943,0.06759348511695862,0.0033649634569883347,0.2696368396282196,0.015599924139678478,0.03000364825129509,0.34119826555252075,0.21416577696800232," ","[(9, 10, 11)]",['-'],['-'],['-'],"[(2, 1, 0, 29), (9,), (26, 25, 24, 23, 22, 3, 29, 28, 27), (4, 3, 22, 23)]","[(9,), (13, 12, 11)]","[(26, 25, 24, 23, 29, 28, 27)]",['-'],0.609,0.603,0.168,0.182,0.261,0.15,0.289 O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,272.07,267.8227825856361,1.0158583126250875,5,3,86.99,1,331,10,5,0,18,0.05555555555555555,1,0,0.742,2.825,0.133,55.0,1.76,"[(12, 13, 14, 16, 17, 19, 1, 0, 2), (8, 7, 6, 5, 4, 10, 9)]","[(0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 16, 17, 19)]",['-'],['-'],0,0,0,0,-4.020734437088485,2.6777960361794415,2.5956335909168358,257.27845085472063,381.1777393681799,8.973095590003219,5.139343395651313,-4.987300311408639,-4.761607378244884,0.21724571287631989,0.9557734131813049,0.18602591753005981,0.00045043230056762695,0.0020089149475097656,0.9254600182175636,0.9984715023310855,0.9927939176559448,0.99989914894104,0.999154806137085,0.9324191808700562,0.0001533275644760579,0.8193662762641907,94.98676849032258,-0.011156633929189627,7.284941950720592,0.5856730341911316,0.6780036091804504,0.5261197090148926,0.0005111428909003735,0.9481565952301025,0.1584876924753189,0.01606295071542263,0.8564581274986267,0.9986531734466553,2.242981099698227e-05,0.6139600276947021,6.594854523589433e-11,0.876503586769104,0.9072819352149963,6.893971824547798,1.311908758909117,1.249838504692745,3.7121435951927255,4.449477708159354,4.020543442865125,0.106861911714077,0.5202251672744751,0.21968254446983337,0.7029483318328857,0.500134289264679,0.7470171451568604,0.7461264133453369,0.5910356640815735,0.03905484452843666,0.9974350333213806,0.2661963105201721,0.6727921962738037,0.6443410515785217,0.25102758407592773,0.07527321577072144,0.3282093405723572,0.9780083894729614,0.09901092201471329,0.42066171765327454,0.8053790926933289,0.8423312306404114,0.14462673664093018,0.04416969045996666,0.5129640102386475,0.993883490562439,0.9029630422592163,0.06673083454370499,0.9053474068641663,0.7490200996398926,0.06455188989639282,0.9955053329467773,0.22367636859416962," ","[(14,)]",['-'],['-'],['-'],"[(2, 1, 0, 19), (15, 14, 16, 17, 18, 19, 12, 13), (15, 14, 13, 12, 11, 3, 19, 17, 16), (14,), (4, 3, 11, 12), (13, 14, 15, 16, 17, 18, 19, 12)]",['-'],"[(8, 7, 6, 5, 4, 10, 9)]",['-'],0.703,0.801,0.254,0.215,0.525,0.673,0.077 C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,580.18,537.3737299398549,1.0796582856123913,14,8,225.06,6,331,10,14,0,30,0.2,11,0,0.202,4.738,0.519,118.317,2.246,"[(10, 9, 8, 14, 13, 12, 25, 26, 24), (21, 20, 19, 18, 17, 23, 22)]","[(26, 25, 24, 16, 17, 18, 19, 20, 22, 23, 15, 13, 14, 8, 9, 10, 12)]",['-'],['-'],1,0,1,1,-2.352863093949771,1.2515481374852562,0.474726947843493,187.27313342432956,300.80424746335467,5.297196563210437,5.018755339573515,-6.764490750373096,-4.98793690990214,0.9971529245376587,1.1463321243354585e-05,0.7404783368110657,0.7506962716579437,0.028142333030700684,0.9998250516218832,0.999679860775359,0.9996503591537476,0.9999988079071045,0.8433984518051147,8.153355156537145e-05,8.416569471592084e-06,0.06989669054746628,78.10440837847952,-0.24219845070595183,20.311592096076613,1.4149816252029268e-07,2.745110759860836e-05,0.000258327869232744,1.227799089065229e-07,0.08677636831998825,1.7312048612438957e-06,2.462169561567862e-07,5.6044195844151545e-06,0.0002832515456248075,1.5769207095672755e-07,0.8620309233665466,7.449426331119807e-22,0.03240562230348587,0.15541304647922516,1.8583274214147325,4.3945792774523,0.42493376479265654,3.012959063110463,4.689755970028695,3.6847179422664755,0.023211807012557983,0.0950593575835228,0.9861218333244324,0.9394983649253845,0.048529911786317825,0.023631686344742775,0.9996084570884705,0.05309537425637245,4.6268900177892647e-07,0.31727471947669983,0.027636799961328506,0.8949424624443054,0.05503156781196594,0.9870873689651489,0.24612294137477875,0.9864626526832581,0.9883842468261719,0.31535547971725464,0.8336151838302612,0.551937460899353,0.18040457367897034,0.005948071368038654,0.0013414198765531182,0.03591252863407135,0.8932923078536987,0.035396456718444824,5.313752262736671e-05,0.18368905782699585,0.0014298985479399562,0.0023728441447019577,0.22701434791088104,0.005833021830767393," ","[(1, 2, 3)]",['-'],['-'],['-'],"[(12, 25, 26, 24), (3,), (11, 10, 9, 8, 7, 6, 14, 13, 12), (17, 16, 15, 13)]","[(1,), (30, 29, 28)]","[(11, 10, 9, 8, 14, 13, 12)]",['-'],0.589,0.486,0.093,0.292,0.204,0.176,0.366 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,580.18,537.3737299398549,1.0796582856123913,14,8,225.06,6,331,10,14,0,30,0.2,11,0,0.202,4.744,0.519,118.317,2.011,"[(12, 11, 10, 16, 15, 14, 27, 28, 26), (23, 22, 21, 20, 19, 25, 24)]","[(28, 27, 26, 18, 19, 20, 21, 22, 24, 25, 17, 15, 16, 10, 11, 12, 14)]",['-'],['-'],1,0,1,1,-2.471920596088452,1.5417665638329265,1.0698415404713977,149.10365661097464,273.5887953240905,4.820969710788928,5.624366814041973,-6.702215069648691,-5.0964760578958765,0.997631311416626,3.528131128405221e-05,0.8705012798309326,0.28034067153930664,0.025233805179595947,0.9958693915978074,0.9982638410292566,0.9910585284233093,0.9999680519104004,0.9614651799201965,0.004366513807326555,1.6124411558848806e-05,0.05237700045108795,82.6019044421217,-0.13097372176139824,16.512459009134357,1.607838751027657e-09,4.652166535379365e-05,0.001558977528475225,2.4079652050090772e-08,0.0013733695959672332,6.631702262893668e-07,1.9626229530445016e-08,4.122175489840174e-09,7.546378765255213e-05,2.608845761642442e-08,0.9997064471244812,8.071104922884852e-24,0.5428629517555237,0.11598381400108337,1.4513625254364957,4.40134660249603,0.45571316272983653,3.1131585246398745,4.777629436771156,3.831550580581035,0.04219091311097145,0.23938055336475372,0.9567528367042542,0.8740054965019226,0.08588996529579163,0.1052999421954155,0.9808938503265381,0.026189768686890602,1.2440176533345948e-06,0.5585284233093262,0.0627712830901146,0.7697777152061462,0.046785805374383926,0.9465895295143127,0.0979500263929367,0.9753229022026062,0.9150130152702332,0.36561498045921326,0.862663745880127,0.5405073165893555,0.2546074390411377,0.007554441224783659,0.005099774803966284,0.026045698672533035,0.8670737147331238,0.04705042019486427,2.2756225007469766e-05,0.03234407678246498,0.00419971439987421,0.00018802049453370273,0.10366419702768326,0.0027222640346735716," ","[(1, 2, 3)]",['-'],['-'],['-'],"[(14, 27, 28, 26), (3,), (13, 12, 11, 10, 9, 8, 16, 15, 14), (19, 18, 17, 15)]","[(1,), (30, 29, 8)]","[(13, 12, 11, 10, 16, 15, 14)]",['-'],0.544,0.521,0.095,0.28,0.114,0.162,0.291 O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21,256.07,259.03255563414564,0.9885629988597653,4,2,66.76,1,331,10,4,0,18,0.05555555555555555,1,0,0.823,2.677,0.133,51.765,1.651,"[(11, 12, 13, 15, 16, 18, 1, 0, 2)]","[(0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16, 18)]",['-'],['-'],0,1,0,0,-4.293646960930272,3.0478431150420775,3.084806632819013,181.72423428530072,351.1672950363826,8.67209643652415,4.845630221683363,-4.966065351384612,-4.765841781139814,0.22384993731975555,0.9971627593040466,0.0531175434589386,0.00440746545791626,0.0020933151245117188,0.9236805066466331,0.993380410131067,0.9930773973464966,0.9998071789741516,0.9952406883239746,0.9629247188568115,0.03868436813354492,0.8109106421470642,97.55037732123932,0.26072030338378543,2.249600581824641,0.5721251368522644,0.9534903764724731,0.9564722776412964,0.0009615857270546257,0.9745127558708191,0.11119797825813293,0.004975041374564171,0.08294618874788284,0.9376392364501953,0.015020488761365414,0.13982051610946655,2.992871372953232e-07,0.9633537530899048,0.9874151349067688,6.21290940412139,1.0466847875648482,1.4263885098917517,4.058524957825675,5.378425738939691,4.648785303910622,0.10805287212133408,0.5195447206497192,0.2979848384857178,0.7302178144454956,0.5276257395744324,0.6960930824279785,0.7777381539344788,0.479277104139328,0.05322369560599327,0.9967842102050781,0.2170933336019516,0.7547991275787354,0.7810016870498657,0.2754144072532654,0.13324184715747833,0.5546374320983887,0.9469137787818909,0.10983391106128693,0.36816835403442383,0.5718397498130798,0.563493549823761,0.355084627866745,0.12586331367492676,0.169896200299263,0.9316716194152832,0.08815868943929672,0.012335292994976044,0.3700670003890991,0.1606084108352661,0.0182198416441679,0.8134569525718689,0.024976620450615883," ","[(13,)]",['-'],['-'],['-'],"[(2, 1, 0, 18), (14, 13, 15, 16, 17, 18, 11, 12), (14, 13, 12, 11, 10, 3, 18, 16, 15), (13,), (4, 3, 10, 11), (12, 13, 14, 15, 16, 17, 18, 11)]",['-'],"[(14, 13, 12, 11, 18, 16, 15)]",['-'],0.616,0.794,0.247,0.283,0.612,0.769,0.067 COc1cc(O)c2c(c1)O[C@H](c1ccccc1)CC2=O,270.09,276.3285408580029,0.9774234654204297,4,1,55.76,2,331,10,4,0,18,0.1111111111111111,1,0,0.911,2.59,0.188,51.368,1.329,"[(4, 3, 2, 8, 7, 6, 18, 19, 17)]","[(19, 18, 17, 10, 11, 12, 13, 14, 15, 16, 9, 7, 8, 2, 3, 4, 6)]",['-'],['-'],0,1,0,0,-4.659589886857753,3.419415550947833,3.6232723824988717,117.36798544724567,318.9946608692608,9.362121180036723,4.319234342544526,-4.833938488487131,-4.744497738845478,0.018041560426354408,0.9932108521461487,0.00454039266332984,0.0006468892097473145,0.0016017556190490723,0.1877906322479248,0.8754179775714874,0.962519109249115,0.9985268115997314,0.9565798044204712,0.9929535984992981,0.10318107157945633,0.6147251725196838,98.16705674068503,0.16543882415647082,1.3817575405555618,0.11750072240829468,0.4745793640613556,0.9994093179702759,0.00010976367047987878,0.9781731963157654,0.008520112372934818,0.0006493973196484149,0.0017876839265227318,0.06257160007953644,7.877626194385812e-05,0.8321173191070557,3.695073358400691e-09,0.5081272125244141,0.9852929711341858,6.553675646948753,1.0133063928194441,1.6173545385808032,4.05387194080748,5.513476730818905,4.75178536515197,0.1843341886997223,0.5024263262748718,0.7550176978111267,0.6745064854621887,0.6969913840293884,0.6597862243652344,0.7993466854095459,0.35258838534355164,0.09538145363330841,0.9830242395401001,0.8688827753067017,0.81839519739151,0.8912811279296875,0.3615649342536926,0.3133446276187897,0.8330875039100647,0.8723418116569519,0.13379117846488953,0.5551464557647705,0.3499266803264618,0.8084791898727417,0.08444861322641373,0.027529343962669373,0.1509232223033905,0.8015428185462952,0.043518196791410446,0.015282110311090946,0.3306879699230194,0.07161262631416321,0.052350401878356934,0.6876943111419678,0.07596974074840546," ",['-'],['-'],['-'],['-'],"[(6, 18, 19, 17), (5, 4, 3, 2, 1, 0, 8, 7, 6), (11, 10, 9, 7)]",['-'],"[(5, 4, 3, 2, 8, 7, 6)]",['-'],0.546,0.889,0.295,0.346,0.395,0.725,0.062 COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,286.08,285.1187678094934,1.0033713395925898,5,2,75.99,2,331,10,5,0,18,0.1111111111111111,1,0,0.887,2.737,0.188,54.579,1.504,"[(4, 3, 2, 8, 7, 6, 19, 20, 18), (15, 14, 13, 12, 11, 17, 16)]","[(20, 19, 18, 10, 11, 12, 13, 14, 16, 17, 9, 7, 8, 2, 3, 4, 6)]",['-'],['-'],0,0,0,0,-4.237110533298218,3.0722022985731514,3.006908311589453,183.95241445665005,328.3001899860353,9.020218576369198,4.918262362379085,-4.887176630957285,-4.763082685646247,0.030734138563275337,0.9034373164176941,0.14065873622894287,0.0004904270172119141,0.0024194717407226562,0.3387185335159302,0.9514090977609158,0.9364988803863525,0.9994644522666931,0.9971446394920349,0.9478344917297363,0.00010302674490958452,0.5295807123184204,93.4171513788329,-0.05231934585636257,8.193998770294423,0.678949773311615,0.19926127791404724,0.9952024221420288,0.00048096495447680354,0.9727323055267334,0.18779407441616058,0.0007658835966140032,0.5200751423835754,0.3436683714389801,1.672668986429926e-06,0.9467968940734863,7.004807844879224e-10,0.7490102052688599,0.9377892017364502,8.52637427241585,1.1262809611306304,1.2558943852861426,3.768482030801263,4.52138663962489,4.00856069182819,0.16970381140708923,0.500914454460144,0.6803001165390015,0.6877572536468506,0.6646414995193481,0.743299126625061,0.7737042307853699,0.48248541355133057,0.07543911039829254,0.9879323840141296,0.8856321573257446,0.7559382319450378,0.8193309307098389,0.350523978471756,0.2012423276901245,0.6929650902748108,0.9477209448814392,0.12584829330444336,0.6414859890937805,0.6085021495819092,0.8329595923423767,0.029708711430430412,0.006433812901377678,0.1604098379611969,0.9401329755783081,0.48807138204574585,0.021569466218352318,0.7343162298202515,0.24680648744106293,0.10175114870071411,0.9664198160171509,0.10797230899333954," ",['-'],['-'],['-'],['-'],"[(6, 19, 20, 18), (5, 4, 3, 2, 1, 0, 8, 7, 6), (11, 10, 9, 7)]",['-'],"[(5, 4, 3, 2, 8, 7, 6)]",['-'],0.62,0.938,0.328,0.347,0.365,0.574,0.084 CC(C)=CCC/C(C)=C/Cc1c(O)ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c1O,424.19,444.29994388021623,0.9547379103751633,6,4,107.22,6,331,10,6,0,20,0.3,1,0,0.459,3.572,0.32,65.545,2.459,"[(21, 23, 24, 26, 27, 20, 18, 19, 17), (12, 11, 10, 29, 15, 14, 13)]","[(19, 18, 17, 16, 15, 14, 13, 11, 10, 29, 28, 27, 26, 24, 23, 21, 20)]",['-'],['-'],0,0,1,0,-4.49247764334857,4.0187323828096915,5.742272822694922,167.0606606756309,392.8723068588546,10.140561270028327,6.081317662275383,-5.060770986018648,-4.8252729143948905,0.011538080871105194,0.9950878024101257,0.005046484060585499,0.0014151334762573242,0.11152666807174683,0.9293687269091606,0.998214457416907,0.9994982481002808,0.9998292922973633,0.9235303401947021,0.9889321327209473,0.000124905607663095,0.7428959012031555,95.85475063153827,0.2858414569821288,4.077348443469354,0.13904406130313873,0.021718842908740044,0.9986878037452698,0.01135505922138691,0.983458399772644,0.02136845886707306,0.0002443569537717849,0.18290281295776367,0.8793062567710876,2.4148050215444528e-05,0.9999493360519409,1.0273375206093505e-10,0.9997894167900085,0.9989981055259705,2.4652503260920358,1.649942938752908,2.1270877176182403,5.13467958352172,6.554955195506148,6.03308188638496,0.05692538246512413,0.5641094446182251,0.8604665994644165,0.538989245891571,0.8088165521621704,0.8012648820877075,0.9802473783493042,0.38432976603507996,0.00046763106365688145,0.9439656138420105,0.992100179195404,0.8509988784790039,0.40081632137298584,0.4793299734592438,0.131982684135437,0.6997685432434082,0.9972514510154724,0.3142048716545105,0.9379009008407593,0.8595452308654785,0.9095849394798279,0.02382737398147583,0.20859719812870026,0.2186940610408783,0.1822049766778946,0.027414357289671898,0.23518234491348267,0.8567321300506592,0.031856436282396317,0.0706094279885292,0.9923532605171204,0.1480437070131302," ","[(11,)]",['-'],['-'],['-'],"[(17, 18, 19, 20), (12, 11, 10, 29, 30, 15, 14, 13), (22, 21, 20, 27, 28, 16, 26, 24, 23), (11,), (15, 16, 28, 27), (13, 11, 12, 10, 29, 30, 15, 14)]",['-'],"[(12, 11, 10, 29, 15, 14, 13)]",['-'],0.957,0.967,0.424,0.648,0.501,0.864,0.089 COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1,760.26,726.1584272419324,1.0469616153703414,17,6,250.34,13,331,10,17,0,33,0.3939393939393939,10,1,0.12,5.098,0.486,127.818,2.096,"[(16, 15, 9, 8, 7, 6, 23, 21, 20, 18, 17), (1, 2, 3, 4, 5, 52, 53)]",['-'],['-'],['-'],1,0,1,1,-4.3739665646373,2.394917188724197,2.053997866240937,237.65237870619796,330.5868047020614,6.74454207650112,3.8974881017630305,-5.977867097902333,-5.20163962940941,0.9091373085975647,0.9385925531387329,0.35610777139663696,0.7074652314186096,0.7749892920255661,0.9994441098533571,0.9997759917459916,0.9999029636383057,0.9995594620704651,0.2031550407409668,0.9903562068939209,6.894241550980951e-07,0.29253873229026794,88.28470639749582,-0.07755108558506349,8.24875791631692,5.3412847478284675e-08,6.941942274352186e-07,0.3095014989376068,0.006225875578820705,0.22666282951831818,1.3322006452654023e-05,0.39683616161346436,9.789213800104335e-05,0.002133468398824334,0.0006445714388974011,0.7562838792800903,1.6156314567444818e-13,1.0,0.9999879598617554,1.2438510754808543,3.1188188828282017,0.5629144431486008,3.584108427441784,5.454126526130446,4.725416040991753,0.00588923180475831,0.12830568850040436,0.9908180236816406,0.964057445526123,0.06617122888565063,0.02237267978489399,0.9975035786628723,0.0796457827091217,7.003158231100315e-08,0.0043935105204582214,0.053254690021276474,0.4083367586135864,0.0018784506246447563,0.9124155640602112,0.3219507038593292,0.6972242593765259,0.9424828290939331,0.12115055322647095,0.28894758224487305,0.3646087646484375,0.009067916311323643,0.04392501711845398,0.00848574098199606,0.0007631984772160649,0.6967461705207825,0.03601495921611786,1.0918477528321091e-05,0.03410046547651291,0.00044722610618919134,0.007713430095463991,0.26861220598220825,0.3276560306549072," ","[(25, 26, 27), (15,)]",['-'],['-'],['-'],"[(25,), (16, 15, 17, 18, 19, 20, 8, 9), (15,), (9, 15, 16, 17, 18, 19, 20, 8)]","[(25,), (45, 44, 38)]","[(36, 35, 34, 50, 25, 26, 27, 29, 30, 31), (16, 15, 9, 8, 20, 18, 17)]",['-'],0.887,0.359,0.923,0.656,0.03,0.617,0.166 C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O,424.19,444.29994388021623,0.9547379103751633,6,4,107.22,6,331,10,6,0,20,0.3,2,0,0.468,3.956,0.32,68.667,2.613,"[(14, 13, 11, 10, 17, 16, 29, 30, 28), (24, 23, 22, 21, 20, 26, 25)]","[(30, 29, 28, 19, 20, 21, 22, 23, 25, 26, 18, 17, 10, 11, 13, 14, 16)]",['-'],['-'],0,0,1,0,-4.645254914933097,3.605350141866664,4.144957666147809,173.80553892755734,341.17550321252253,9.110371927044929,6.02358655542238,-4.9761586158354305,-4.770349449996491,0.03345354273915291,0.4207940995693207,0.23421183228492737,2.5033950805664062e-06,0.007444202899932861,0.15893524885177612,0.9218312427401543,0.46593770384788513,0.4599609076976776,0.838943362236023,0.8027963042259216,0.023857904598116875,0.9822400212287903,95.34997929990449,0.5520745674400617,4.592744596464897,0.0002368009154452011,0.01121682021766901,0.7516994476318359,0.006869991775602102,0.2873716354370117,0.25356170535087585,1.656560561968945e-05,0.47652333974838257,0.25652042031288147,8.740083103475627e-06,0.7917124032974243,2.3184949793364495e-10,0.9702157974243164,0.9679951071739197,2.3786338332903227,1.90123491344888,1.8492640927026907,4.922220302632939,6.4633026634285144,5.843189415299388,0.08297393471002579,0.49275362491607666,0.5551488399505615,0.6772415637969971,0.8070967793464661,0.8936172127723694,0.97855544090271,0.19845126569271088,0.005589638836681843,0.9776352643966675,0.9487632513046265,0.805653989315033,0.6002830862998962,0.5205262303352356,0.07956995069980621,0.5051039457321167,0.9881019592285156,0.18845269083976746,0.9180918335914612,0.7014250159263611,0.23013754189014435,0.015253361314535141,0.015099786221981049,0.2244444042444229,0.3795550763607025,0.031258340924978256,0.06953247636556625,0.5066027641296387,0.03743888437747955,0.07035014778375626,0.9558484554290771,0.10915850847959518," ","[(11,)]",['-'],['-'],['-'],"[(16, 29, 30, 28), (12, 11, 13, 14, 15, 16, 17, 10), (12, 11, 10, 17, 18, 19, 16, 14, 13), (11,), (20, 19, 18, 17), (10, 11, 12, 13, 14, 15, 16, 17)]",['-'],"[(12, 11, 10, 17, 16, 14, 13)]",['-'],0.938,0.627,0.238,0.43,0.543,0.763,0.062 CC1(C)C=Cc2c(ccc(C3COc4cc(O)cc(O)c4C3=O)c2O)O1,354.11,351.9000177609295,1.0062801424482222,6,3,96.22,1,331,10,6,0,23,0.043478260869565216,1,0,0.727,3.615,0.25,81.0,2.678,"[(13, 14, 15, 17, 18, 20, 21, 22, 10)]",['-'],['-'],['-'],0,0,0,0,-4.549922881431716,3.0893869422135722,3.4206580682016607,225.60275334714282,357.03899993739736,9.528375538123138,5.569398701875638,-5.095746824575214,-4.791636684558012,0.8567811250686646,0.02937968261539936,0.024905212223529816,0.004754006862640381,0.5101583302021027,0.7020317018032074,0.9776975121349096,0.9759454131126404,0.9312271475791931,0.5380098223686218,0.7409263253211975,0.046724021434783936,0.8983861804008484,96.83313004582357,0.13547767432030017,2.7167292601154953,0.9813392758369446,0.9911983609199524,0.7992032170295715,0.17058657109737396,0.06826329976320267,0.9979966282844543,0.5002114772796631,0.2774791121482849,0.9399324655532837,0.0003646875557024032,0.09325188398361206,1.6784679246484302e-06,0.9538721442222595,0.8700931668281555,3.5556666657757647,1.4853150518063098,1.65023295409702,4.284582653113681,5.881539774979436,5.087618424120556,0.12522469460964203,0.6169873476028442,0.38796690106391907,0.685065507888794,0.6828230619430542,0.5895618796348572,0.7397682666778564,0.7571417093276978,0.0016262741992250085,0.8122586011886597,0.9325478076934814,0.5899214744567871,0.13515383005142212,0.41759759187698364,0.14460359513759613,0.26655489206314087,0.7530981302261353,0.11306847631931305,0.5681020617485046,0.7623600363731384,0.996204674243927,0.3097623884677887,0.6063972115516663,0.8246127963066101,0.8653512597084045,0.2948331832885742,0.08942659944295883,0.9757885336875916,0.6959154009819031,0.6440683603286743,0.9958055019378662,0.9165847301483154," ","[(15,)]",['-'],['-'],['-'],"[(10, 21, 22, 20), (16, 15, 17, 18, 19, 20, 13, 14), (16, 15, 14, 13, 12, 11, 20, 18, 17), (15,), (3, 4, 5), (14, 15, 16, 17, 18, 19, 20, 13)]",['-'],"[(16, 15, 14, 13, 20, 18, 17)]",['-'],0.509,0.905,0.5,0.607,0.367,0.97,0.256 O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1,872.14,801.0382127420218,1.088762041719072,21,11,346.19,6,331,23,21,0,53,0.11320754716981132,6,1,0.069,5.682,0.19,175.96,1.516,"[(10, 9, 8, 14, 13, 12, 24, 25, 23), (35, 34, 33, 32, 40, 38, 36, 37), (29, 30, 31), (59, 58, 56, 55, 54, 1, 0), (57, 56, 55, 54, 62, 60, 58)]","[(25, 24, 23, 16, 17, 18, 19, 20, 21, 22, 15, 13, 14, 8, 9, 10, 12), (10, 11, 34, 35, 36, 37, 38, 39, 44, 45)]","[(32, 33, 34, 36, 38, 40, 39, 37)]","[(32, 33, 34, 36, 38, 40, 39, 37)]",1,0,1,1,-4.1136690304497945,1.3450274045156279,1.2550069224439728,290.6241325227692,420.92076038339326,7.245599820069342,2.4518850618313714,-7.086864351390058,-4.937164490913408,0.9998119473457336,2.9572771381936036e-05,8.186192280845717e-05,1.5497207641601562e-05,0.008144617080688477,0.9533789604902267,0.9939168612472713,0.8647428154945374,0.991940975189209,0.472678005695343,0.02674560248851776,1.1533940380559216e-07,0.9999823570251465,97.39545993647108,-0.2783376181881114,2.383482589745614,3.3186791531004955e-13,6.805186026238169e-14,1.9240373738682592e-09,1.7779944344239725e-21,0.14712779223918915,6.107566641560917e-15,5.220304999368574e-18,1.904607341774865e-22,3.948786252294667e-05,2.9025352036227933e-18,0.9999650716781616,0.0,0.999110758304596,0.2796345353126526,3.624723957467327,4.749272933050452,0.6178852933401111,3.764029405283074,4.632452447714178,4.401657448154895,0.02332785166800022,0.9257845878601074,0.9998880624771118,0.987986147403717,0.20082369446754456,0.8839760422706604,1.0,0.07855024933815002,3.336042766477476e-07,0.8654056191444397,0.017494207248091698,0.8366519808769226,0.00014134138473309577,0.9989838004112244,0.003963378723710775,0.5791445970535278,0.9999995231628418,0.0048479484394192696,0.9999973773956299,0.5621495246887207,0.8941047787666321,0.0012330589815974236,0.008756688795983791,0.08830364793539047,0.4447663426399231,0.009362946264445782,1.5461695511476137e-05,0.8654706478118896,0.01224068645387888,0.3516511917114258,0.9952404499053955,0.9606888294219971," ","[(6, 26, 27), (34,)]",['-'],"[(34, 35, 36, 37, 38, 39)]",['-'],"[(12, 24, 25, 23), (6,), (35, 34, 36, 37, 38, 40, 32, 33), (35, 34, 36, 38, 39, 40, 32, 33), (11, 10, 9, 8, 7, 6, 14, 13, 12), (34,), (35, 34, 36, 37), (39, 38, 40, 41, 48, 49), (17, 16, 15, 13), (33, 34, 35, 36, 37, 38, 40, 32), (33, 34, 35, 36, 37, 38, 40, 32), (33, 34, 35, 36, 38, 39, 40, 32)]","[(6,), (5, 4, 3)]","[(35, 34, 36, 37, 38, 40, 32, 33), (1, 2, 3, 4, 6, 26, 27, 28, 29, 30), (35, 34, 33, 32, 40, 41, 42, 43, 44, 45, 46, 48, 38, 36), (11, 10, 9, 8, 14, 13, 12)]",['-'],0.997,0.222,0.388,0.666,0.297,0.969,0.884 CC1=C(O)C(C)(C)C(=O)C2=C1O[C@H](c1ccccc1)CC2=O,298.12,310.92051130571747,0.9588302770635445,4,1,63.6,1,331,10,4,0,19,0.05263157894736842,1,0,0.807,3.36,0.333,65.0,1.423,"[(10, 9, 7, 8, 4)]",['-'],['-'],['-'],0,0,0,0,-3.754330893951929,1.9720789708694322,2.0633808517698613,199.2841308865706,304.0726995179808,5.8166397715792115,2.7995372927720417,-4.773236080013356,-4.672271115655781,0.9064839482307434,0.06815119832754135,0.00026786894886754453,7.62939453125e-06,4.506111145019531e-05,7.545948028564453e-05,0.0014420151710510254,0.027064256370067596,0.02475362829864025,2.039311220869422e-05,0.9014608263969421,0.053621597588062286,0.9781564474105835,97.54838888339515,-0.15960500726672217,2.1141263918497493,0.0041303811594843864,0.6481726765632629,0.9964385032653809,0.02246343344449997,0.9796619415283203,0.0006844227900728583,1.120496654039016e-05,1.6547686527701444e-06,0.011293631047010422,0.8287193179130554,0.9353865385055542,1.0614049642754253e-05,0.9915544390678406,0.4444815218448639,7.15736374091159,0.8604922653822014,1.4040402009022033,4.368527237031564,5.532253980909654,5.189657308129931,0.008011759258806705,0.06786277890205383,0.9912406802177429,0.7541264891624451,0.8584467768669128,0.7644683718681335,0.9992846846580505,0.9233828186988831,0.008442153222858906,0.7946524024009705,0.23556771874427795,0.9624282121658325,0.4391113221645355,0.3551192879676819,0.9142688512802124,0.9799095988273621,0.9989936947822571,0.25414761900901794,0.07424234598875046,0.4713866412639618,0.14358708262443542,0.0647924393415451,0.0019184164702892303,0.7958000302314758,0.7506576180458069,0.08737694472074509,0.23227448761463165,0.3100987672805786,0.04232858121395111,0.07747634500265121,0.69582599401474,0.8094267845153809," ","[(10, 11, 12), (4, 7, 8, 9)]",['-'],['-'],['-'],"[(7,), (1, 2, 4, 3), (10, 9, 7, 8, 4), (10, 1, 9, 7, 4, 8)]","[(10, 9, 7, 8, 4), (10,)]","[(10, 9, 7)]","[(10, 9, 7, 8, 4)]",0.259,0.19,0.37,0.361,0.393,0.9,0.017 O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1,452.11,439.545262667605,1.0285857644242131,9,6,156.91,5,331,10,9,0,25,0.2,2,0,0.199,3.606,0.125,80.556,1.806,"[(8, 7, 6, 5, 4, 11, 9, 10), (3, 2, 1, 0, 12, 13), (8, 7, 6, 5, 4, 11, 9)]","[(7, 8, 9, 10, 16, 17, 19, 20, 28, 29)]","[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",0,0,1,0,-4.252819896405562,2.2476411080990486,2.4077465220044627,284.30818365165624,418.25125179218367,8.444619192981731,4.082305674208762,-6.437436598966572,-5.003697594952731,0.20879757404327393,0.0014610764337703586,0.007885132916271687,0.01787644624710083,0.9996080060664099,0.9999209036759567,0.9999831263812666,0.999309778213501,0.9966666102409363,0.03522444888949394,0.007497402373701334,0.0012800217373296618,0.6454417705535889,92.20756755656699,-0.24037541841990182,11.195232908332892,0.0849713459610939,0.014449129812419415,0.022172821685671806,0.00028663891134783626,0.023853087797760963,0.012131661176681519,1.982966023206245e-05,0.0009625032544136047,0.6360491514205933,6.0894872149219736e-05,0.9999845027923584,3.214631383453143e-16,0.9995192289352417,0.16416427493095398,15.088309972674786,2.1938958850168846,1.1580463915013666,4.180265129247986,5.128144421613418,4.882782930872105,0.22545914351940155,0.8911975622177124,0.20455220341682434,0.5206649303436279,0.39575132727622986,0.883516252040863,0.9999909400939941,0.018532803282141685,0.01805536448955536,0.9903743267059326,0.8024174571037292,0.48778027296066284,0.014490165747702122,0.455765038728714,0.0018947618082165718,0.023581989109516144,0.9471609592437744,0.024740589782595634,0.9990856647491455,0.9334568381309509,0.10690708458423615,0.030490560457110405,0.8135324716567993,0.008568900637328625,0.17929720878601074,0.6801769733428955,0.005627908278256655,0.7822514772415161,0.03549055755138397,0.2957483232021332,0.49255138635635376,0.0565166249871254," ","[(7,)]","[(1, 0, 2, 3)]",['-'],['-'],"[(3, 2, 1, 0, 12), (8, 7, 9, 10, 11, 4, 5, 6), (17, 16, 18, 19, 20, 21, 22, 15), (17, 16, 15, 22, 23, 24, 21, 19, 18), (7,), (8, 7, 9, 10), (25, 24, 23, 22), (2, 3, 4), (4, 3, 2, 1), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5), (15, 16, 17, 18, 19, 20, 21, 22)]","[(3, 2, 1, 0, 12, 13), (3, 2, 1, 0, 12), (3,)]","[(8, 7, 9, 10, 11, 4, 5, 6), (3, 2, 1), (8, 7, 6, 5, 4, 11, 9)]","[(3, 2, 1, 0, 12)]",0.995,0.998,0.185,0.765,0.638,0.606,0.529 O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,442.09,416.3799781191227,1.0617465373743833,10,7,177.14,4,331,10,10,0,24,0.16666666666666666,2,0,0.235,3.608,0.136,84.24,1.842,"[(19, 18, 17, 16, 15, 22, 20, 21), (28, 27, 25, 24, 23, 1, 0), (19, 18, 17, 16, 15, 22, 20)]","[(6, 7, 9, 10, 18, 19, 20, 21, 25, 26)]","[(15, 16, 17, 18, 20, 22, 21, 19)]","[(15, 16, 17, 18, 20, 22, 21, 19)]",0,0,1,0,-3.4934523641574766,1.6929426288108054,1.672167682579207,285.9544907552777,414.0428070711546,7.013404424090682,3.4272950159409965,-6.739014888480068,-4.9280946002188895,0.33401739597320557,0.0023521718103438616,0.0392555296421051,0.0014393925666809082,0.9983707524370402,0.9993842405965552,0.9999147577764234,0.9891343712806702,0.9451336860656738,0.5779678225517273,0.033705681562423706,0.006442881189286709,0.9983807802200317,90.56141217221239,-0.29902385451821434,10.97347493522103,7.72116345615359e-06,4.4493185669125523e-07,0.00022332393564283848,3.855716386169661e-07,0.10555216670036316,1.3655872521667334e-07,7.507419041985486e-08,2.2624606452626567e-13,0.09203632920980453,1.2120206065446837e-06,0.9999986886978149,7.2349155187942005e-25,0.9999996423721313,0.008619654923677444,10.934277254930766,2.185261007239764,0.9249760727417184,3.617760683300543,4.6539391514070365,4.201272288399236,0.06480391323566437,0.9165855050086975,0.8473501205444336,0.8064042925834656,0.5702270865440369,0.8774535059928894,0.9999743700027466,0.31596213579177856,0.010320396162569523,0.9931651949882507,0.6962521076202393,0.26094892621040344,0.002983979182317853,0.8395166397094727,0.004592252429574728,0.005335926543921232,0.9987866282463074,0.005766785237938166,0.9991335272789001,0.7767024636268616,0.26830315589904785,0.05342609062790871,0.2600038945674896,0.07187262177467346,0.03848440572619438,0.29551592469215393,0.00023273055558092892,0.188657745718956,0.0019073651637881994,0.037071552127599716,0.6493476629257202,0.009913637302815914," ","[(6,)]",['-'],"[(25, 26, 27, 28, 29, 30)]",['-'],"[(19, 18, 20, 21, 22, 15, 16, 17), (7, 6, 8, 9, 10, 11, 12, 5), (7, 6, 5, 12, 13, 14, 11, 9, 8), (6,), (19, 18, 20, 21), (15, 14, 13, 12), (17, 18, 19, 20, 21, 22, 15, 16), (17, 18, 19, 20, 21, 22, 15, 16), (5, 6, 7, 8, 9, 10, 11, 12)]",['-'],"[(19, 18, 20, 21, 22, 15, 16, 17), (7, 6, 5, 12, 11, 9, 8)]",['-'],0.919,0.406,0.23,0.527,0.654,0.932,0.709 O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,458.08,425.1702050706131,1.0774038127246501,11,8,197.37,4,331,10,11,0,24,0.16666666666666666,2,0,0.212,3.74,0.136,87.48,1.65,"[(18, 17, 16, 15, 23, 21, 19, 20), (29, 28, 26, 25, 24, 1, 0), (18, 17, 16, 15, 23, 21, 19)]","[(6, 7, 9, 10, 17, 18, 19, 20, 21, 22)]","[(15, 16, 17, 19, 21, 23, 22, 20)]","[(15, 16, 17, 19, 21, 23, 22, 20)]",1,0,1,0,-3.483127372935977,1.4001354995463573,1.372396129241571,317.39407539038655,453.0461554446733,6.960874380726437,2.7542673780189832,-6.894314429389622,-4.890710130453847,0.6469810009002686,0.00027760874945670366,0.011693775653839111,0.003123641014099121,0.9993193444679491,0.9997778839460807,0.9999774454809085,0.9919490814208984,0.9439589977264404,0.7519286274909973,0.0029296623542904854,0.0034320217091590166,0.9991167187690735,87.25366489019753,-0.2932233158678832,13.708267038959033,7.507961186092871e-07,1.4332363207358867e-06,2.820676456849469e-07,7.778404409464201e-08,0.20575818419456482,4.987087964813952e-10,1.0602055344755001e-10,6.232224407616439e-18,0.08454632759094238,0.00019913831783924252,1.0,2.5655157319034213e-34,1.0,3.0785315175307915e-05,8.23229072637438,2.32543277495738,0.8454593833608706,3.3531603862148507,4.381525632979377,3.9743993013969106,0.04873748496174812,0.9502395987510681,0.9417148232460022,0.8451563715934753,0.5387011766433716,0.928952693939209,0.9999986886978149,0.2716711759567261,0.0031101612839847803,0.9922009706497192,0.6914786100387573,0.24069218337535858,0.00026724167400971055,0.9514686465263367,0.002407547552138567,0.0016934920568019152,0.9997826218605042,0.0021362181287258863,0.9999121427536011,0.7418186068534851,0.020346857607364655,0.011469288729131222,0.09082132577896118,0.0283373836427927,0.00944199226796627,0.036235082894563675,0.0008538454421795905,0.02722659707069397,4.066354449605569e-05,0.0014126832829788327,0.12810181081295013,0.0020515136420726776," ","[(6,)]",['-'],"[(17, 18, 19, 20, 21, 22)]",['-'],"[(18, 17, 19, 20, 21, 23, 15, 16), (7, 6, 8, 9, 10, 11, 12, 5), (7, 6, 5, 12, 13, 14, 11, 9, 8), (6,), (18, 17, 19, 20), (15, 14, 13, 12), (16, 17, 18, 19, 20, 21, 23, 15), (16, 17, 18, 19, 20, 21, 23, 15), (5, 6, 7, 8, 9, 10, 11, 12)]",['-'],"[(18, 17, 19, 20, 21, 23, 15, 16), (7, 6, 5, 12, 11, 9, 8)]",['-'],0.911,0.326,0.211,0.541,0.672,0.966,0.78 O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1)c1cc(O)c(O)c(O)c1,426.1,407.5897511676322,1.0454139211777065,9,6,156.91,4,331,10,9,0,24,0.16666666666666666,2,0,0.274,3.49,0.136,81.0,1.733,"[(25, 24, 23, 22, 30, 28, 26, 27), (27, 26, 24, 23, 22, 1, 0), (19, 18, 17, 16, 15, 21, 20)]","[(6, 7, 9, 10, 18, 19, 24, 25, 26, 27)]","[(22, 23, 24, 26, 28, 30, 29, 27)]","[(22, 23, 24, 26, 28, 30, 29, 27)]",0,0,1,0,-3.624416877839071,2.0809975856126317,2.0499007706879753,288.3382160362061,409.065327856518,7.629236085785081,4.456655224476437,-6.675355337958617,-5.004724171577494,0.3688528537750244,0.025284960865974426,0.19665589928627014,0.00010919570922851562,0.9796269834041595,0.9954039622098207,0.9998075408657314,0.9902030229568481,0.9668715000152588,0.783223569393158,0.46486181020736694,0.0012486872728914022,0.9962292313575745,91.82948326507899,-0.36095871747166264,8.704105534102283,1.7515916624688543e-05,3.4760928429022897e-06,5.438216612674296e-05,1.1618986945904908e-06,0.20175324380397797,0.00036898234975524247,6.791474902456685e-07,6.373320537989002e-09,0.14143690466880798,9.733716943571835e-09,0.9999935626983643,5.0057409917666136e-20,0.999984622001648,0.01582329161465168,8.662120530988782,1.8953462503902125,0.9605539521756794,3.655871719625554,4.610855903231114,4.149014131027411,0.09208614379167557,0.8822180032730103,0.7312998175621033,0.7470998167991638,0.6174243688583374,0.8925625681877136,0.9997504353523254,0.3656049370765686,0.010573331266641617,0.9923765063285828,0.7859880328178406,0.3265841603279114,0.020527755841612816,0.6232184171676636,0.0058401296846568584,0.01292426884174347,0.9985073208808899,0.012960915453732014,0.9954836368560791,0.894037127494812,0.08345674723386765,0.02557496912777424,0.008963125757873058,0.0554509311914444,0.5815336108207703,0.10920578986406326,0.00034218805376440287,0.0712163969874382,0.009770460426807404,0.0016049861442297697,0.8760094046592712,0.01110527478158474," ","[(6,)]",['-'],"[(24, 25, 26, 27, 28, 29)]",['-'],"[(25, 24, 26, 27, 28, 30, 22, 23), (7, 6, 8, 9, 10, 11, 12, 5), (7, 6, 5, 12, 13, 14, 11, 9, 8), (6,), (25, 24, 26, 27), (15, 14, 13, 12), (23, 24, 25, 26, 27, 28, 30, 22), (23, 24, 25, 26, 27, 28, 30, 22), (5, 6, 7, 8, 9, 10, 11, 12)]",['-'],"[(25, 24, 26, 27, 28, 30, 22, 23), (7, 6, 5, 12, 11, 9, 8)]",['-'],0.938,0.556,0.142,0.589,0.636,0.746,0.717 O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,458.08,425.1702050706131,1.0774038127246501,11,8,197.37,4,331,10,11,0,24,0.16666666666666666,2,0,0.212,3.74,0.136,87.48,1.65,"[(18, 17, 16, 15, 23, 21, 19, 20), (29, 28, 26, 25, 24, 1, 0), (18, 17, 16, 15, 23, 21, 19)]","[(6, 7, 9, 10, 17, 18, 19, 20, 21, 22)]","[(15, 16, 17, 19, 21, 23, 22, 20)]","[(15, 16, 17, 19, 21, 23, 22, 20)]",1,0,1,0,-3.3772299768022567,1.3409642099003491,1.380168832974661,292.86880207299566,439.39515290924123,7.043416834705555,1.8874308904379653,-6.85996929715385,-4.867076921006732,0.8133705854415894,5.544470695895143e-05,0.009751517325639725,0.0029473304748535156,0.9981450275518,0.9997303013224155,0.999981912509611,0.9979251623153687,0.9937871694564819,0.946776270866394,0.0027486400213092566,0.0018371825572103262,0.9993125200271606,88.38715738204974,-0.3632327541899907,12.458022698661061,1.5717198493803153e-06,9.677537491370458e-06,4.210005954519147e-06,2.7481981135224487e-09,0.632489025592804,4.950801546499406e-09,3.3542657540408527e-09,1.5073997551486723e-13,0.9252786040306091,8.897890779735462e-07,0.9999991655349731,6.131073093436934e-30,0.999998927116394,0.0003743736888282001,7.568583222169494,2.4181738377878954,0.9147687273271592,3.400055948445449,4.514835035663147,4.053328949521506,0.07642064243555069,0.9600006937980652,0.9076532125473022,0.6736971139907837,0.2383008599281311,0.8510613441467285,0.9999971389770508,0.2644039988517761,0.0029712191317230463,0.9935736060142517,0.374766081571579,0.21942315995693207,9.071991371456534e-05,0.9774845242500305,0.0010995304910466075,0.002228653756901622,0.9992048144340515,0.0012823865981772542,0.9998108744621277,0.703029990196228,0.007198878098279238,0.003284577978774905,0.030488375574350357,0.012480792589485645,0.0027117105200886726,0.02158534899353981,0.0004537567438092083,0.02145335264503956,2.4104332624119706e-05,0.0007476495229639113,0.10329675674438477,0.0012288251891732216," ","[(6,)]",['-'],"[(17, 18, 19, 20, 21, 22)]",['-'],"[(18, 17, 19, 20, 21, 23, 15, 16), (7, 6, 8, 9, 10, 11, 12, 5), (7, 6, 5, 12, 13, 14, 11, 9, 8), (6,), (18, 17, 19, 20), (15, 14, 13, 12), (16, 17, 18, 19, 20, 21, 23, 15), (16, 17, 18, 19, 20, 21, 23, 15), (5, 6, 7, 8, 9, 10, 11, 12)]",['-'],"[(18, 17, 19, 20, 21, 23, 15, 16), (7, 6, 5, 12, 11, 9, 8)]",['-'],0.899,0.322,0.246,0.521,0.665,0.972,0.8 CCN1C(=O)CC[C@H]1c1c(O)cc2c(c1O)C[C@@H](OC(=O)/C=C/c1ccccc1)[C@@H](c1ccc(O)c(O)c1)O2,531.19,534.3347897614947,0.9941145704495522,9,4,136.76,7,331,10,9,0,31,0.22580645161290322,3,1,0.207,4.037,0.267,99.474,1.447,"[(34, 33, 32, 31, 30, 37, 35, 36), (22, 21, 19, 20, 18, 17), (34, 33, 32, 31, 30, 37, 35)]",['-'],"[(30, 31, 32, 33, 35, 37, 36, 34)]","[(2, 7, 8, 9, 10, 11, 12, 13, 14), (30, 31, 32, 33, 35, 37, 36, 34)]",0,0,1,1,-4.492221979139979,2.977888146101322,3.200222249040836,196.1707153566124,389.3612061207532,8.511417394393014,4.7911684935115835,-5.695040960172473,-4.977150708048569,0.05880964547395706,0.984475314617157,0.009805677458643913,0.00190049409866333,0.5567295253276825,0.9968549117911607,0.99980162466818,0.9987554550170898,0.9989780187606812,0.266208291053772,0.9998527765274048,2.5623507099226117e-05,0.4029991924762726,95.16983744506973,-0.1062359694203249,4.931572500660115,0.9901102185249329,0.008019675500690937,0.6130416989326477,1.4424563232751098e-05,0.8809456825256348,0.05371002480387688,4.140154885590164e-07,0.0005693782586604357,0.0006845854804851115,1.3133544598531444e-05,0.8943715691566467,1.75214482611946e-15,1.0,0.06891053169965744,6.740165101944154,1.48644938935314,1.2530811814995837,4.457291980376352,5.858961094162318,5.496160636163219,0.1652563214302063,0.6809511184692383,0.5502901077270508,0.5071516633033752,0.5095446705818176,0.9828324913978577,0.994061291217804,0.054647497832775116,5.380934817367233e-05,0.40646108984947205,0.44156453013420105,0.8855518698692322,0.256930947303772,0.6989747285842896,0.09174902737140656,0.6094404458999634,0.9821271300315857,0.0551459901034832,0.8850202560424805,0.8093950152397156,0.0001153552220785059,0.0002847882569767535,0.019761886447668076,0.0007195353391580284,0.06024455651640892,0.0015044694300740957,0.0001096547712222673,0.0447547510266304,0.0019305144669488072,0.0009916390990838408,0.006455184426158667,0.013036683201789856," ","[(9,)]","[(19, 20, 21, 22)]",['-'],['-'],"[(22, 21, 19, 20, 18), (34, 33, 35, 36, 37, 30, 31, 32), (10, 9, 8, 14, 15, 13, 12, 11), (10, 9, 11, 12, 38, 29, 13, 14, 8), (9,), (34, 33, 35, 36), (30, 29, 38, 12), (21, 22, 23), (23, 22, 21, 19), (32, 33, 34, 35, 36, 37, 30, 31), (5, 3, 4, 2, 7, 8), (32, 33, 34, 35, 36, 37, 30, 31), (11, 9, 10, 8, 14, 15, 13, 12)]","[(22, 21, 19, 20, 18, 17), (22, 21, 19, 20, 18), (22,)]","[(34, 33, 35, 36, 37, 30, 31, 32), (22, 21, 19), (10, 9, 8, 14, 13, 12, 11)]","[(22, 21, 19, 20, 18)]",0.997,0.997,0.093,0.925,0.024,0.882,0.027 CCN1C(=O)CC[C@@H]1c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](OC(=O)/C=C/c1ccccc1)C2,531.19,534.3347897614946,0.9941145704495524,9,4,136.76,7,331,10,9,0,31,0.22580645161290322,3,1,0.207,4.036,0.267,99.474,1.385,"[(22, 21, 20, 19, 18, 25, 23, 24), (31, 30, 28, 29, 27, 26), (22, 21, 20, 19, 18, 25, 23)]",['-'],"[(18, 19, 20, 21, 23, 25, 24, 22)]","[(2, 7, 8, 9, 10, 11, 12, 14, 15), (18, 19, 20, 21, 23, 25, 24, 22)]",0,0,1,1,-4.469186843078178,2.9298870972867714,3.1279896319077647,211.6053377250812,387.078947283857,8.569715193597506,4.913810958339224,-5.758388766574183,-5.131799059367658,0.011816505342721939,0.45713648200035095,0.050315890461206436,0.002167046070098877,0.7981883883476257,0.9912382895126939,0.9994093056302518,0.9728484749794006,0.9269056916236877,0.007378768641501665,0.9677734375,0.2610859274864197,0.6415849924087524,95.75914640731767,-0.24908808954208736,3.9377414882128003,0.04949847608804703,0.0011022362159565091,0.04320229962468147,5.69698131585028e-05,0.002330823102965951,1.4340279449243098e-05,1.9041488386051242e-08,3.584929331168496e-08,9.419972229807172e-06,0.00024630752159282565,0.9622794985771179,2.7432711050684455e-12,1.0,0.004931129980832338,7.46524761611462,1.6224525515928516,1.2107793209146733,4.469128656877704,5.611573859750847,5.328043823440506,0.17410525679588318,0.7074739933013916,0.8978231549263,0.6995262503623962,0.6990588903427124,0.9715117812156677,0.993287980556488,0.130257710814476,0.0001254057715414092,0.40177682042121887,0.8219216465950012,0.7759308815002441,0.25691717863082886,0.4892579913139343,0.11073687672615051,0.47039806842803955,0.992167055606842,0.09656339138746262,0.9430715441703796,0.8386833071708679,0.003842821577563882,0.00014300833572633564,0.022965725511312485,0.008798233233392239,0.21020404994487762,0.05507954582571983,0.00036060207639820874,0.5618799328804016,0.0307663194835186,0.13404472172260284,0.018390357494354248,0.130508691072464," ","[(9,)]","[(28, 29, 30, 31)]",['-'],['-'],"[(31, 30, 28, 29, 27), (22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 11, 12, 13, 14, 15, 8), (10, 9, 8, 15, 16, 17, 14, 12, 11), (9,), (22, 21, 23, 24), (18, 17, 16, 15), (30, 31, 32), (32, 31, 30, 28), (20, 21, 22, 23, 24, 25, 18, 19), (5, 3, 4, 2, 7, 8), (20, 21, 22, 23, 24, 25, 18, 19), (8, 9, 10, 11, 12, 13, 14, 15)]","[(31, 30, 28, 29, 27, 26), (31, 30, 28, 29, 27), (31,)]","[(22, 21, 23, 24, 25, 18, 19, 20), (31, 30, 28), (10, 9, 8, 15, 14, 12, 11)]","[(31, 30, 28, 29, 27)]",0.995,0.994,0.14,0.923,0.028,0.842,0.016 CCN1C(=O)CC[C@H]1c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](OC(=O)/C=C/c1ccccc1)C2,531.19,534.3347897614946,0.9941145704495524,9,4,136.76,7,331,10,9,0,31,0.22580645161290322,3,1,0.207,4.036,0.267,99.474,1.385,"[(22, 21, 20, 19, 18, 25, 23, 24), (31, 30, 28, 29, 27, 26), (22, 21, 20, 19, 18, 25, 23)]",['-'],"[(18, 19, 20, 21, 23, 25, 24, 22)]","[(2, 7, 8, 9, 10, 11, 12, 14, 15), (18, 19, 20, 21, 23, 25, 24, 22)]",0,0,1,1,-4.419926911607821,2.9865881938589474,3.1906580053594222,196.71303270635002,376.14708212916565,8.322600013940379,5.1002491076330285,-5.806780131054249,-5.081108465709716,0.038191232830286026,0.8292295336723328,0.1482502967119217,0.002284526824951172,0.9279693514108658,0.999212556576822,0.9999413405857922,0.9991335272789001,0.9939384460449219,0.07560956478118896,0.8570711016654968,0.0037481847684830427,0.7667616605758667,94.06878352221827,-0.1468064784656007,5.552208449146729,0.11463826149702072,0.018344130367040634,0.322004109621048,0.00015408103354275227,0.29628100991249084,7.462358917109668e-05,4.1323096411360893e-07,4.2073548911503167e-07,0.00037893003900535405,0.00026757235173135996,0.9980891346931458,1.83367383777e-11,1.0,0.016561537981033325,6.438986780717646,1.693886225153913,1.2793121560109462,4.543467562855499,5.738958484629163,5.436001176982948,0.15624281764030457,0.7281296253204346,0.8727883696556091,0.6835687756538391,0.7023342251777649,0.9716421961784363,0.9934266805648804,0.13877516984939575,6.748037412762642e-05,0.3663976490497589,0.7395538091659546,0.7579628229141235,0.28651413321495056,0.5459243655204773,0.09635252505540848,0.49554795026779175,0.9902142286300659,0.10757021605968475,0.9548332095146179,0.8529167175292969,0.0024962148163467646,0.00019537174375727773,0.010962880216538906,0.002556096063926816,0.15225061774253845,0.026759792119264603,0.0001909283600980416,0.31385886669158936,0.012204923667013645,0.05233670771121979,0.010078329592943192,0.054091278463602066," ","[(9,)]","[(28, 29, 30, 31)]",['-'],['-'],"[(31, 30, 28, 29, 27), (22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 11, 12, 13, 14, 15, 8), (10, 9, 8, 15, 16, 17, 14, 12, 11), (9,), (22, 21, 23, 24), (18, 17, 16, 15), (30, 31, 32), (32, 31, 30, 28), (20, 21, 22, 23, 24, 25, 18, 19), (5, 3, 4, 2, 7, 8), (20, 21, 22, 23, 24, 25, 18, 19), (8, 9, 10, 11, 12, 13, 14, 15)]","[(31, 30, 28, 29, 27, 26), (31, 30, 28, 29, 27), (31,)]","[(22, 21, 23, 24, 25, 18, 19, 20), (31, 30, 28), (10, 9, 8, 15, 14, 12, 11)]","[(31, 30, 28, 29, 27)]",0.997,0.994,0.174,0.925,0.028,0.828,0.017 CCN1C(=O)CC[C@H]1c1c(O)cc2c(c1O)C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1cc(O)c(O)c(O)c1)O2,569.15,537.5401860674839,1.0588045596437468,13,8,217.68,6,331,10,13,0,30,0.2,3,1,0.164,4.322,0.286,113.333,1.297,"[(24, 23, 22, 21, 29, 27, 25, 26), (26, 25, 23, 22, 21, 19, 20), (24, 23, 22, 21, 29, 27, 25)]","[(9, 10, 14, 15, 23, 24, 25, 26, 27, 28)]","[(21, 22, 23, 25, 27, 29, 28, 26)]","[(2, 7, 8, 9, 10, 11, 12, 13, 14), (21, 22, 23, 25, 27, 29, 28, 26)]",1,0,1,1,-3.4555982456575163,1.1598196337471693,1.061216242986207,310.83026907495486,447.45917580956234,7.214315442267151,2.687803738406064,-6.55081044391066,-4.992769954536487,0.5364623069763184,0.015447597950696945,0.0117859598249197,0.0002505183219909668,0.813231036067009,0.9940433488227427,0.9999730841427663,0.9929649829864502,0.9984543323516846,0.9898179173469543,0.9428141713142395,9.198705083690584e-05,0.9997065663337708,86.86839800963273,-0.2762166104750289,14.076048700076992,4.147886922822863e-09,1.0610415301925968e-05,1.6183008710868307e-06,9.769695316208526e-05,0.9881998300552368,2.5855086960291374e-08,9.690790108308339e-14,8.129884061151924e-15,0.9230824708938599,8.867351425578818e-05,0.9997649788856506,1.719393063076753e-26,1.0,0.09352827817201614,5.304070232804904,2.345847382254009,0.7607457190366058,3.5522905007527807,4.725293030407328,4.363645217454708,0.04109668359160423,0.9312410354614258,0.8383939266204834,0.630150318145752,0.42776498198509216,0.9831581115722656,0.9999843835830688,0.05397409573197365,7.71535633248277e-06,0.6053318977355957,0.28472864627838135,0.7232375144958496,0.00012672929733525962,0.9953669309616089,0.005052597727626562,0.013250213116407394,0.9998227953910828,0.0017115239752456546,0.9996190071105957,0.5959996581077576,0.00026062317192554474,0.000497749075293541,0.0018134148558601737,0.0031626385170966387,0.00020854815375059843,8.912230259738863e-05,3.6153582186670974e-05,0.0002762342628557235,1.1553474905667827e-06,2.5281660782638937e-06,0.0013086767867207527,0.0004253147344570607," ","[(9,)]",['-'],"[(23, 24, 25, 26, 27, 28)]",['-'],"[(24, 23, 25, 26, 27, 29, 21, 22), (10, 9, 8, 14, 15, 13, 12, 11), (10, 9, 11, 12, 40, 30, 13, 14, 8), (9,), (24, 23, 25, 26), (31, 30, 40, 12), (22, 23, 24, 25, 26, 27, 29, 21), (5, 3, 4, 2, 7, 8), (22, 23, 24, 25, 26, 27, 29, 21), (11, 9, 10, 8, 14, 15, 13, 12)]",['-'],"[(24, 23, 25, 26, 27, 29, 21, 22), (10, 9, 8, 14, 13, 12, 11)]",['-'],0.747,0.063,0.285,0.652,0.064,0.988,0.083 CCN1C(=O)CC[C@H]1c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C2,569.15,537.5401860674839,1.0588045596437468,13,8,217.68,6,331,10,13,0,30,0.2,3,1,0.164,4.321,0.286,113.333,1.272,"[(21, 20, 19, 18, 26, 24, 22, 23), (36, 35, 33, 32, 31, 29, 30), (21, 20, 19, 18, 26, 24, 22)]","[(9, 10, 12, 13, 20, 21, 22, 23, 24, 25)]","[(18, 19, 20, 22, 24, 26, 25, 23)]","[(2, 7, 8, 9, 10, 11, 12, 14, 15), (18, 19, 20, 22, 24, 26, 25, 23)]",1,0,1,1,-3.407969807362843,1.2894684215746397,1.099591815688917,288.91198534935756,432.5711439334493,7.2014342115690795,3.812862933555897,-6.647206899655494,-5.005561489856183,0.4864012897014618,0.0011199547443538904,0.0610017403960228,0.001550912857055664,0.9965437806677073,0.9997996779129608,0.9999935385530989,0.9953321814537048,0.9752537608146667,0.7994183897972107,0.05147891119122505,0.0007029601256363094,0.9997571110725403,80.6843044888521,-0.24615738947643603,19.437050249201782,7.264288726105406e-09,1.814042889236589e-06,3.1478033513110404e-09,3.117187930001819e-07,0.039008405059576035,3.528111830464198e-12,5.821214448247392e-15,1.1832288011617337e-23,0.01138069573789835,0.01427646353840828,1.0,2.8036680496631855e-32,1.0,0.0001529881701571867,4.78114792068278,2.6453094357417086,0.8125330646186544,3.4569736296184423,4.572575941442303,4.13015656776069,0.031430166214704514,0.9214822053909302,0.9679871797561646,0.8262923955917358,0.6379255652427673,0.9762392640113831,0.999996542930603,0.21038907766342163,3.426705370657146e-05,0.7620795965194702,0.6476201415061951,0.36949557065963745,0.00037223115214146674,0.9782349467277527,0.00467836856842041,0.006167419720441103,0.9998577833175659,0.0049573383294045925,0.9999450445175171,0.6795609593391418,0.006256529130041599,0.0008512848289683461,0.0007721304427832365,0.017374875023961067,0.0017079233657568693,0.0038639327976852655,0.00010340182780055329,0.004072206560522318,6.72782971378183e-06,0.00021097737771924585,0.002000810345634818,0.0031581183429807425," ","[(9,)]",['-'],"[(20, 21, 22, 23, 24, 25)]",['-'],"[(21, 20, 22, 23, 24, 26, 18, 19), (10, 9, 11, 12, 13, 14, 15, 8), (10, 9, 8, 15, 16, 17, 14, 12, 11), (9,), (21, 20, 22, 23), (18, 17, 16, 15), (19, 20, 21, 22, 23, 24, 26, 18), (5, 3, 4, 2, 7, 8), (19, 20, 21, 22, 23, 24, 26, 18), (8, 9, 10, 11, 12, 13, 14, 15)]",['-'],"[(21, 20, 22, 23, 24, 26, 18, 19), (10, 9, 8, 15, 14, 12, 11)]",['-'],0.759,0.119,0.446,0.655,0.065,0.986,0.079 CCN1C(=O)CC[C@@H]1c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C2,569.15,537.5401860674839,1.0588045596437468,13,8,217.68,6,331,10,13,0,30,0.2,3,1,0.164,4.321,0.286,113.333,1.272,"[(21, 20, 19, 18, 26, 24, 22, 23), (36, 35, 33, 32, 31, 29, 30), (21, 20, 19, 18, 26, 24, 22)]","[(9, 10, 12, 13, 20, 21, 22, 23, 24, 25)]","[(18, 19, 20, 22, 24, 26, 25, 23)]","[(2, 7, 8, 9, 10, 11, 12, 14, 15), (18, 19, 20, 22, 24, 26, 25, 23)]",1,0,1,1,-3.5425276056857378,1.3154517517729232,1.1293379372445678,293.23800443366684,441.8391842571566,7.333673711694889,4.111922845106714,-6.5942716856217745,-5.022957753947959,0.20678934454917908,0.000163115473696962,0.015220494009554386,0.0011414289474487305,0.9921908942051232,0.9978885990567505,0.9999390229677374,0.8754022717475891,0.7852842211723328,0.2513577342033386,0.19928966462612152,0.06262556463479996,0.9995836615562439,83.57832775762701,-0.2957140924624492,16.75432558356077,2.4537866849527745e-08,1.0248241011368009e-07,1.90347959616588e-09,1.7160347454137082e-07,0.00020109025354031473,8.665126992671301e-13,1.2736443733915993e-15,8.376884764688431e-24,0.0008441482787020504,0.004135217051953077,0.9999998807907104,1.2301042184100416e-32,1.0,7.912121509434655e-05,5.455200928359716,2.561154964153763,0.7831778384763641,3.443308809824786,4.550487112508282,4.114663314714671,0.03536625951528549,0.9133161306381226,0.9760511517524719,0.8370094299316406,0.6241242289543152,0.9752194881439209,0.9999966621398926,0.20136043429374695,7.395180728053674e-05,0.803485095500946,0.747866690158844,0.38010334968566895,0.0002940804697573185,0.972285270690918,0.005423435941338539,0.005152818281203508,0.9998801946640015,0.004355203360319138,0.9999279975891113,0.6601995825767517,0.01119752787053585,0.0008258451707661152,0.003024675650522113,0.06565500050783157,0.0032868736889213324,0.014234946109354496,0.00012319999223109335,0.013505415059626102,3.658001514850184e-05,0.0016543129459023476,0.004357681144028902,0.01385523471981287," ","[(9,)]",['-'],"[(20, 21, 22, 23, 24, 25)]",['-'],"[(21, 20, 22, 23, 24, 26, 18, 19), (10, 9, 11, 12, 13, 14, 15, 8), (10, 9, 8, 15, 16, 17, 14, 12, 11), (9,), (21, 20, 22, 23), (18, 17, 16, 15), (19, 20, 21, 22, 23, 24, 26, 18), (5, 3, 4, 2, 7, 8), (19, 20, 21, 22, 23, 24, 26, 18), (8, 9, 10, 11, 12, 13, 14, 15)]",['-'],"[(21, 20, 22, 23, 24, 26, 18, 19), (10, 9, 8, 15, 14, 12, 11)]",['-'],0.758,0.106,0.42,0.654,0.065,0.984,0.093 CCN1C(=O)CC[C@H]1c1c(O)cc2c(c1O)C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1ccc(O)c(O)c1)O2,553.16,528.7499591159933,1.046165565525182,12,7,197.45,6,331,10,12,0,30,0.2,3,1,0.181,4.211,0.286,110.0,1.441,"[(24, 23, 22, 21, 29, 27, 25, 26), (26, 25, 23, 22, 21, 19, 20), (24, 23, 22, 21, 29, 27, 25)]","[(9, 10, 14, 15, 23, 24, 25, 26, 27, 28)]","[(21, 22, 23, 25, 27, 29, 28, 26)]","[(2, 7, 8, 9, 10, 11, 12, 13, 14), (21, 22, 23, 25, 27, 29, 28, 26)]",1,0,1,1,-3.533558575865018,1.4912429106554272,1.3407577960907142,282.8195826588343,405.6227313841773,7.414003610766208,3.1824739014503196,-6.334761682864005,-4.99046564390017,0.3335065245628357,0.03572177141904831,0.03472573682665825,0.00017505884170532227,0.7792366594076157,0.9924019332975149,0.9999423652807309,0.9956958293914795,0.9994101524353027,0.991089940071106,0.9937779903411865,3.681824091472663e-05,0.9997403025627136,90.54987707677861,-0.2108433718221224,11.656073317893728,1.9531136786099523e-05,0.0011224850313737988,0.00047967821592465043,1.326893107034266e-05,0.4323490262031555,1.394258219988842e-06,2.553548483774648e-09,5.808615741176304e-11,0.7228029370307922,7.953000022098422e-05,0.9183299541473389,5.284656600796691e-20,0.9999996423721313,0.7577307820320129,6.835370259424858,2.123914986134782,0.8241101353284009,3.780092304187929,5.007635967357409,4.5786427627397295,0.05461435765028,0.8838232755661011,0.644094705581665,0.555361807346344,0.44197878241539,0.9748708605766296,0.9998136162757874,0.07143974304199219,1.678249827818945e-05,0.5422312617301941,0.22180496156215668,0.7701743245124817,0.0014944032300263643,0.985333263874054,0.010400631465017796,0.05796491354703903,0.9992382526397705,0.004285734612494707,0.996980607509613,0.6284780502319336,0.00518422108143568,0.006148506421595812,0.0071363672614097595,0.010908884927630424,0.0013210379984229803,0.0022298404946923256,1.436774073226843e-05,0.0028298210818320513,7.108430872904137e-05,9.82809578999877e-05,0.019589869305491447,0.0025716470554471016," ","[(9,)]",['-'],"[(23, 24, 25, 26, 27, 28)]",['-'],"[(24, 23, 25, 26, 27, 29, 21, 22), (10, 9, 8, 14, 15, 13, 12, 11), (10, 9, 11, 12, 39, 30, 13, 14, 8), (9,), (24, 23, 25, 26), (31, 30, 39, 12), (22, 23, 24, 25, 26, 27, 29, 21), (5, 3, 4, 2, 7, 8), (22, 23, 24, 25, 26, 27, 29, 21), (11, 9, 10, 8, 14, 15, 13, 12)]",['-'],"[(24, 23, 25, 26, 27, 29, 21, 22), (10, 9, 8, 14, 13, 12, 11)]",['-'],0.756,0.065,0.335,0.754,0.04,0.984,0.065 CCN1C(=O)CC[C@@H]1c1c(O)cc2c(c1O)C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1ccc(O)c(O)c1)O2,553.16,528.7499591159933,1.046165565525182,12,7,197.45,6,331,10,12,0,30,0.2,3,1,0.181,4.211,0.286,110.0,1.441,"[(24, 23, 22, 21, 29, 27, 25, 26), (26, 25, 23, 22, 21, 19, 20), (24, 23, 22, 21, 29, 27, 25)]","[(9, 10, 14, 15, 23, 24, 25, 26, 27, 28)]","[(21, 22, 23, 25, 27, 29, 28, 26)]","[(2, 7, 8, 9, 10, 11, 12, 13, 14), (21, 22, 23, 25, 27, 29, 28, 26)]",1,0,1,1,-3.7952755953824324,1.5106902137471623,1.4118945023316622,299.9360981836295,430.92472245287786,7.661263120337061,3.2088136426057314,-6.295154550104737,-5.0050565579971185,0.12344765663146973,0.017480745911598206,0.021128233522176743,0.0001493692398071289,0.8114021122455597,0.9922395665198565,0.9998742922762176,0.9886370301246643,0.9990897178649902,0.9845406413078308,0.9987188577651978,0.0002296699967700988,0.9995967745780945,92.12182923454401,-0.2823608079100496,10.876491460789515,4.425894803716801e-05,0.00036341059603728354,0.00014014322368893772,3.913867840310559e-05,0.02012624405324459,1.7586128109314814e-08,3.6613753695569073e-10,3.868518054723005e-14,0.29491549730300903,0.00019586228881962597,0.6036877632141113,5.044020390199639e-20,0.9999998807907104,0.6563372611999512,8.131843156685578,2.05645864274352,0.7598590650592543,3.6875703207385393,4.976811114402259,4.5041463834464395,0.0894397422671318,0.8735650777816772,0.6804430484771729,0.5503414869308472,0.4090782701969147,0.9711381793022156,0.9996113181114197,0.07857100665569305,5.2688639698317274e-05,0.5845459699630737,0.3689781427383423,0.7092151045799255,0.0014416456688195467,0.9778115153312683,0.0065307640470564365,0.03696708008646965,0.9982031583786011,0.003111125435680151,0.9970027804374695,0.5281633734703064,0.0028018488083034754,0.003507237881422043,0.005067269783467054,0.012277531437575817,0.0013041618512943387,0.002990605542436242,2.9616261599585414e-05,0.005994394887238741,0.00012382290151435882,0.0005145929753780365,0.017212623730301857,0.006879433523863554," ","[(9,)]",['-'],"[(23, 24, 25, 26, 27, 28)]",['-'],"[(24, 23, 25, 26, 27, 29, 21, 22), (10, 9, 8, 14, 15, 13, 12, 11), (10, 9, 11, 12, 39, 30, 13, 14, 8), (9,), (24, 23, 25, 26), (31, 30, 39, 12), (22, 23, 24, 25, 26, 27, 29, 21), (5, 3, 4, 2, 7, 8), (22, 23, 24, 25, 26, 27, 29, 21), (11, 9, 10, 8, 14, 15, 13, 12)]",['-'],"[(24, 23, 25, 26, 27, 29, 21, 22), (10, 9, 8, 14, 13, 12, 11)]",['-'],0.754,0.06,0.311,0.752,0.04,0.982,0.081 CCN1C(=O)CC[C@H]1c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C2,553.16,528.7499591159933,1.046165565525182,12,7,197.45,6,331,10,12,0,30,0.2,3,1,0.181,4.21,0.286,110.0,1.416,"[(22, 21, 20, 19, 18, 25, 23, 24), (35, 34, 32, 31, 30, 28, 29), (22, 21, 20, 19, 18, 25, 23)]","[(9, 10, 12, 13, 21, 22, 23, 24, 32, 33)]","[(18, 19, 20, 21, 23, 25, 24, 22)]","[(2, 7, 8, 9, 10, 11, 12, 14, 15), (18, 19, 20, 21, 23, 25, 24, 22)]",1,0,1,1,-3.500670956819988,1.5682384124929358,1.3855190227294276,261.00032916307475,386.98231129871556,7.243800557521825,4.366815004436483,-6.437110303194908,-5.028203469896331,0.2324959635734558,0.010605225339531898,0.14697697758674622,0.000569760799407959,0.9921265495941043,0.9993760767392814,0.9999763593950775,0.9899124503135681,0.9646196365356445,0.7148411273956299,0.3256881833076477,0.0015375949442386627,0.9997376799583435,84.05386540444174,-0.21656621337985482,16.474596496689024,3.333710552055891e-08,5.723311460315017e-07,1.1443899893492926e-05,4.104719664610457e-06,0.023976916447281837,1.969738816498534e-10,1.234951307882426e-10,1.1650297124508173e-18,0.001679582055658102,0.00013448733079712838,0.9999986886978149,2.3400698894994624e-24,1.0,0.0915360152721405,6.295958260828408,2.391456854522313,0.9240281866474906,3.7475591044893353,4.845258711490106,4.390385156762221,0.041142355650663376,0.8677939772605896,0.9117708206176758,0.7862558960914612,0.6692019104957581,0.9555399417877197,0.9999392032623291,0.2482035905122757,0.00012235052417963743,0.7863699793815613,0.6571131348609924,0.39606398344039917,0.0042520565912127495,0.924302875995636,0.009457333013415337,0.02063746750354767,0.9991756081581116,0.013618100434541702,0.9994451403617859,0.7109497785568237,0.0771898403763771,0.005034809000790119,0.003548463573679328,0.0483250729739666,0.007136897183954716,0.03729432821273804,3.45985681633465e-05,0.03181881830096245,0.0003504232154227793,0.0069165341556072235,0.022420072928071022,0.013848615810275078," ","[(9,)]",['-'],"[(32, 33, 34, 35, 36, 37)]",['-'],"[(22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 11, 12, 13, 14, 15, 8), (10, 9, 8, 15, 16, 17, 14, 12, 11), (9,), (22, 21, 23, 24), (18, 17, 16, 15), (20, 21, 22, 23, 24, 25, 18, 19), (5, 3, 4, 2, 7, 8), (20, 21, 22, 23, 24, 25, 18, 19), (8, 9, 10, 11, 12, 13, 14, 15)]",['-'],"[(22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 8, 15, 14, 12, 11)]",['-'],0.769,0.103,0.509,0.731,0.043,0.981,0.058 CCN1C(=O)CC[C@@H]1c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C2,553.16,528.7499591159933,1.046165565525182,12,7,197.45,6,331,10,12,0,30,0.2,3,1,0.181,4.21,0.286,110.0,1.416,"[(22, 21, 20, 19, 18, 25, 23, 24), (35, 34, 32, 31, 30, 28, 29), (22, 21, 20, 19, 18, 25, 23)]","[(9, 10, 12, 13, 21, 22, 23, 24, 32, 33)]","[(18, 19, 20, 21, 23, 25, 24, 22)]","[(2, 7, 8, 9, 10, 11, 12, 14, 15), (18, 19, 20, 21, 23, 25, 24, 22)]",1,0,1,1,-3.6906570431223615,1.5462475405226048,1.3943615676610666,271.7003622817225,405.00786677921883,7.491817282776173,4.475354415901129,-6.3921082032303005,-5.050811941304053,0.0732543095946312,0.0016543776728212833,0.042078763246536255,0.0003821849822998047,0.9800742603838444,0.9935425245203078,0.9997267976868898,0.7403251528739929,0.6567741632461548,0.1915840357542038,0.6923138499259949,0.13447490334510803,0.9995455145835876,87.24841352369748,-0.2519411483855325,14.035530052351453,2.994537950939957e-08,2.4061376890927022e-08,1.3307125072969939e-06,9.084468501896481e-07,8.394967153435573e-05,1.3209328075802773e-10,5.9977322587612125e-12,1.297990000329555e-18,0.00012069577496731654,6.56060001347214e-05,0.9999439716339111,1.2793015478460908e-24,0.9999998807907104,0.020006271079182625,7.224674261815343,2.327354841221859,0.8576443322757529,3.692097393291844,4.794212685331775,4.349211172559294,0.046876221895217896,0.8568055629730225,0.9340168237686157,0.8001124262809753,0.6583427786827087,0.9541640877723694,0.9999393224716187,0.23339223861694336,0.0002498030080460012,0.821204662322998,0.7573610544204712,0.4078868627548218,0.003555866191163659,0.9048044681549072,0.01068028248846531,0.01752714440226555,0.9993096590042114,0.012006224133074284,0.9992819428443909,0.6911404132843018,0.11480904370546341,0.003802521387115121,0.00746415788307786,0.12416539341211319,0.01058565080165863,0.0750424936413765,7.87700992077589e-05,0.08695229887962341,0.0009086697828024626,0.0243617445230484,0.03858698904514313,0.0363646000623703," ","[(9,)]",['-'],"[(32, 33, 34, 35, 36, 37)]",['-'],"[(22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 11, 12, 13, 14, 15, 8), (10, 9, 8, 15, 16, 17, 14, 12, 11), (9,), (22, 21, 23, 24), (18, 17, 16, 15), (20, 21, 22, 23, 24, 25, 18, 19), (5, 3, 4, 2, 7, 8), (20, 21, 22, 23, 24, 25, 18, 19), (8, 9, 10, 11, 12, 13, 14, 15)]",['-'],"[(22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 8, 15, 14, 12, 11)]",['-'],0.767,0.089,0.48,0.729,0.043,0.979,0.075 CCN1C(=O)CC[C@H]1c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@H](OC(=O)c1ccc(O)c(O)c1)C2,537.16,519.9597321645028,1.033079999799014,11,6,177.22,6,331,10,11,0,30,0.2,3,1,0.208,4.09,0.286,106.667,1.248,"[(22, 21, 20, 19, 18, 25, 23, 24), (34, 33, 32, 31, 30, 28, 29), (22, 21, 20, 19, 18, 25, 23)]","[(9, 10, 12, 13, 21, 22, 23, 24, 33, 34)]","[(18, 19, 20, 21, 23, 25, 24, 22)]","[(2, 7, 8, 9, 10, 11, 12, 14, 15), (18, 19, 20, 21, 23, 25, 24, 22)]",1,0,1,1,-4.167118273550806,2.154262959036007,2.1953322573781224,276.60609343253924,401.02856953297305,8.00532498011702,4.683196172894642,-5.9896393073141665,-4.97724081529543,0.3773224353790283,0.013048818334937096,0.048483047634363174,0.0024954676628112793,0.9285203441977501,0.9991801967844367,0.9999804332928761,0.996599018573761,0.9992825388908386,0.9355831742286682,0.3406088948249817,0.0006406542379409075,0.9949414134025574,85.64712154264596,-0.1620090916354858,16.064031649713318,0.0002536497195251286,6.854518869658932e-05,0.00023243714531417936,0.00011406255362089723,0.08219093829393387,7.91010545952986e-09,3.2757597523414006e-08,1.5848599017355414e-13,0.8620588779449463,0.06774433702230453,0.9975997805595398,4.711733530363149e-16,0.9999971389770508,0.9380309581756592,7.863797684554779,2.0360315268310405,1.1154258896433453,4.097107760094441,5.101243197102002,4.724218421887288,0.06450828164815903,0.7462544441223145,0.7554080486297607,0.6742531657218933,0.4385976493358612,0.8997853398323059,0.9965155124664307,0.2939700484275818,0.00017817647312767804,0.7316300272941589,0.45097821950912476,0.5418639779090881,0.045036494731903076,0.8368224501609802,0.02551373466849327,0.11373354494571686,0.9909389019012451,0.030999979004263878,0.986315906047821,0.7326391339302063,0.029812846332788467,0.011265297420322895,0.007344227284193039,0.026744011789560318,0.015019564889371395,0.021812349557876587,3.6163964978186414e-05,0.006282259244471788,0.0015530940145254135,0.0023369984701275826,0.012259901501238346,0.005699912551790476," ","[(9,)]",['-'],['-'],['-'],"[(22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 11, 12, 13, 14, 15, 8), (10, 9, 8, 15, 16, 17, 14, 12, 11), (9,), (22, 21, 23, 24), (18, 17, 16, 15), (20, 21, 22, 23, 24, 25, 18, 19), (5, 3, 4, 2, 7, 8), (20, 21, 22, 23, 24, 25, 18, 19), (8, 9, 10, 11, 12, 13, 14, 15)]",['-'],"[(22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 8, 15, 14, 12, 11)]",['-'],0.729,0.161,0.443,0.866,0.031,0.984,0.021 CCN1C(=O)CC[C@@H]1c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C2,553.16,528.7499591159933,1.046165565525182,12,7,197.45,6,331,10,12,0,30,0.2,3,1,0.181,4.21,0.286,110.0,1.416,"[(22, 21, 20, 19, 18, 25, 23, 24), (35, 34, 32, 31, 30, 28, 29), (22, 21, 20, 19, 18, 25, 23)]","[(9, 10, 12, 13, 21, 22, 23, 24, 32, 33)]","[(18, 19, 20, 21, 23, 25, 24, 22)]","[(2, 7, 8, 9, 10, 11, 12, 14, 15), (18, 19, 20, 21, 23, 25, 24, 22)]",1,0,1,1,-3.996108980768029,1.653997911401985,1.5987864686324091,297.0745567415627,432.6278913587807,7.816931471180647,4.23759454489009,-6.194630506743367,-5.022242428293008,0.07635223120450974,0.00016689274343661964,0.00442245788872242,0.00012218952178955078,0.6949598789215088,0.9754874613136053,0.9995944172842428,0.6486995816230774,0.9654305577278137,0.7042316198348999,0.6827146410942078,0.1304842233657837,0.9993360638618469,88.07659539817243,-0.1900577793105683,13.309374961720833,6.1631535572814755e-06,1.54973903931932e-07,0.0005206976784393191,2.739481260505272e-06,0.013489218428730965,1.070217803267326e-10,2.398314047358241e-10,2.3734576625343822e-18,0.010461995378136635,9.097990550799295e-05,0.9691181182861328,3.5107194357804513e-23,0.9999998807907104,0.4805943965911865,6.889889726508899,2.2499304419439747,0.8783628410357042,3.739742815319327,4.933017375262712,4.438646254946929,0.054468754678964615,0.835212767124176,0.878035306930542,0.7744051814079285,0.398303747177124,0.9257039427757263,0.9998465776443481,0.18192562460899353,0.0003285833226982504,0.8281456828117371,0.5682055950164795,0.4885891079902649,0.003110198536887765,0.9510248899459839,0.010485291481018066,0.02217250131070614,0.9984676241874695,0.008053995668888092,0.9982944130897522,0.6349461674690247,0.02585795894265175,0.0059107267297804356,0.007305215112864971,0.06915509700775146,0.00862459372729063,0.03326286002993584,3.336428926559165e-05,0.02253744564950466,0.0008822090458124876,0.004709295462816954,0.016240082681179047,0.018623340874910355," ","[(9,)]",['-'],"[(32, 33, 34, 35, 36, 37)]",['-'],"[(22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 11, 12, 13, 14, 15, 8), (10, 9, 8, 15, 16, 17, 14, 12, 11), (9,), (22, 21, 23, 24), (18, 17, 16, 15), (20, 21, 22, 23, 24, 25, 18, 19), (5, 3, 4, 2, 7, 8), (20, 21, 22, 23, 24, 25, 18, 19), (8, 9, 10, 11, 12, 13, 14, 15)]",['-'],"[(22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 8, 15, 14, 12, 11)]",['-'],0.767,0.076,0.463,0.727,0.042,0.986,0.052 O=C1C[C@H](c2ccc(O)cc2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C3)O1,588.13,561.965545350369,1.0465588235188301,12,7,203.44,5,331,14,12,0,36,0.1388888888888889,3,0,0.103,4.193,0.161,121.278,1.635,"[(24, 23, 22, 21, 20, 27, 25, 26), (42, 1, 0), (37, 36, 34, 33, 32, 30, 31), (8, 7, 6, 5, 4, 10, 9)]","[(7, 8, 14, 15, 23, 24, 25, 26, 34, 35)]","[(20, 21, 22, 23, 25, 27, 26, 24)]","[(20, 21, 22, 23, 25, 27, 26, 24)]",1,0,1,1,-4.84516132150104,1.7639140374067586,1.8347864413912713,349.88425895574994,465.4716838187829,8.570024709475318,2.2368591669969673,-6.664124542389713,-4.953402247457399,0.6046342253684998,4.5748416596325114e-05,0.010226801037788391,1.1920928955078125e-07,0.8443179279565811,0.5985153317451477,0.9963913273531944,0.43782714009284973,0.04394298419356346,0.0026504062116146088,0.04507416486740112,2.520935595384799e-05,0.9998131394386292,94.11488741885532,-0.3800203917735835,6.863556686946091,1.41514980289692e-10,5.620593435118337e-10,0.0003204641107004136,3.2763143309466614e-09,0.9356931447982788,7.014618053080568e-11,4.950048183849365e-12,1.1146623243017163e-14,0.45849308371543884,8.986468742477882e-07,1.0,3.250362735536569e-33,0.9999998807907104,0.0034239795058965683,6.650338996564017,2.5457351727988327,1.0168118885389412,4.140322485539297,5.025719288648684,4.686936656366149,0.06401504576206207,0.8618539571762085,0.9879264831542969,0.6918485164642334,0.5505976676940918,0.9820572137832642,0.9999984502792358,0.10418334603309631,0.0006023655878379941,0.9649772644042969,0.7341957688331604,0.6555444598197937,0.020882338285446167,0.9373688697814941,0.003933301195502281,0.03900687396526337,0.9999574422836304,0.006650260183960199,0.9996936321258545,0.7695271968841553,0.08970040827989578,0.009518510662019253,0.004475980065762997,0.0406535305082798,0.009123326279222965,0.4988762438297272,0.0014331723796203732,0.46219515800476074,0.0015157242305576801,0.004375763237476349,0.7797853350639343,0.038211625069379807," ","[(23,)]",['-'],"[(34, 35, 36, 37, 38, 39)]",['-'],"[(24, 23, 25, 26, 27, 20, 21, 22), (35, 34, 36, 38, 39, 40, 32, 33), (15, 14, 16, 17, 18, 19, 11, 12, 13), (23,), (24, 23, 25, 26), (20, 19, 18, 17), (22, 23, 24, 25, 26, 27, 20, 21), (2, 1, 0, 42, 12), (22, 23, 24, 25, 26, 27, 20, 21), (33, 34, 35, 36, 38, 39, 40, 32)]",['-'],"[(24, 23, 25, 26, 27, 20, 21, 22), (8, 7, 6, 5, 4, 10, 9)]",['-'],0.997,0.083,0.483,0.875,0.576,0.9,0.368 O=C1C[C@@H](c2ccc(O)cc2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C3)O1,588.13,561.965545350369,1.0465588235188301,12,7,203.44,5,331,14,12,0,36,0.1388888888888889,3,0,0.103,4.193,0.161,121.278,1.635,"[(24, 23, 22, 21, 20, 27, 25, 26), (42, 1, 0), (37, 36, 34, 33, 32, 30, 31), (8, 7, 6, 5, 4, 10, 9)]","[(7, 8, 14, 15, 23, 24, 25, 26, 34, 35)]","[(20, 21, 22, 23, 25, 27, 26, 24)]","[(20, 21, 22, 23, 25, 27, 26, 24)]",1,0,1,1,-4.67693244234053,1.9628229109756068,2.029961028072999,339.6832292058577,448.6788219659378,8.586717005549753,2.917611381818388,-6.705897176534966,-4.932867882546863,0.6516411900520325,0.00048007708392105997,0.004888886120170355,0.0,0.7943040132522583,0.8388687670230865,0.9971660883165896,0.6762702465057373,0.0730099231004715,0.025994177907705307,0.21801607310771942,4.3329862819518894e-05,0.9999343156814575,94.40353429690131,-0.268384773338616,6.917419773184672,1.2889663780768501e-09,4.918883966809062e-09,7.97329776105471e-05,1.1589744275397607e-07,0.9863335490226746,1.1105476260819813e-10,6.998364127791534e-12,1.118294189821306e-16,0.6561334133148193,7.865665452300163e-07,1.0,2.658689413107909e-29,1.0,0.010545363649725914,4.368035485700517,2.7668266512716557,1.030675712236194,4.223061751235969,5.070633471132122,4.755712461939971,0.10817297548055649,0.9124440550804138,0.9289597868919373,0.7194711565971375,0.5346536040306091,0.9846192002296448,0.9999967813491821,0.2823171317577362,8.959497063187882e-05,0.9387544989585876,0.24993164837360382,0.8311289548873901,0.03148883581161499,0.9732129573822021,0.008330552838742733,0.14254949986934662,0.9998525381088257,0.004500159062445164,0.9993811845779419,0.8631046414375305,0.053717438131570816,0.009079497307538986,0.00993062648922205,0.028603969141840935,0.004320021253079176,0.33960357308387756,0.0011704877251759171,0.3626393675804138,0.0008718128665350378,0.00436019990593195,0.7865251302719116,0.03548368811607361," ","[(23,)]",['-'],"[(34, 35, 36, 37, 38, 39)]",['-'],"[(24, 23, 25, 26, 27, 20, 21, 22), (35, 34, 36, 38, 39, 40, 32, 33), (15, 14, 16, 17, 18, 19, 11, 12, 13), (23,), (24, 23, 25, 26), (20, 19, 18, 17), (22, 23, 24, 25, 26, 27, 20, 21), (2, 1, 0, 42, 12), (22, 23, 24, 25, 26, 27, 20, 21), (33, 34, 35, 36, 38, 39, 40, 32)]",['-'],"[(24, 23, 25, 26, 27, 20, 21, 22), (8, 7, 6, 5, 4, 10, 9)]",['-'],0.996,0.073,0.552,0.876,0.574,0.9,0.379 O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,868.15,806.9075120666465,1.075897778887322,20,13,351.12,8,331,11,20,0,49,0.16326530612244897,4,1,0.082,5.133,0.14,175.224,1.15,"[(23, 22, 21, 52, 27, 26, 24, 25), (48, 47, 45, 44, 43, 41, 42), (46, 45, 44, 43, 51, 49, 47)]","[(6, 7, 9, 10, 17, 18, 22, 23, 24, 25)]","[(27, 52, 21, 22, 24, 26, 25, 23), (18, 17, 16, 15, 53, 52, 21, 19, 20)]","[(27, 52, 21, 22, 24, 26, 25, 23)]",1,0,1,1,-5.434143951520767,1.225314816749674,2.045229704648824,540.5374641438455,628.3470187360725,7.5680669021399085,0.4058738465653704,-7.662359087035332,-4.832651149194502,0.9922475814819336,4.3768700379587244e-06,0.0031613714527338743,5.7220458984375e-06,0.9993474571965635,0.9999608845319017,0.9999999940199298,0.7195426821708679,0.9981352090835571,0.96324223279953,0.01467803306877613,1.632630664971657e-05,1.0,93.6324383335789,-0.27482895753480197,6.385859458182849,0.029757071286439896,3.802579939815587e-08,0.23926202952861786,4.442116061109409e-15,0.9999902248382568,4.4986285274717375e-07,5.483937748351764e-09,6.7530980807362084e-12,0.9999886751174927,1.6688058473621724e-14,0.1259588748216629,7.39305451599273e-39,1.0,0.9929577112197876,3.7246969622606594,4.099512500309874,0.8779338930929438,3.840802670543315,4.865938190829357,4.391602765123576,0.059216517955064774,0.983259916305542,0.9327534437179565,0.6583815813064575,0.2835540175437927,0.9942686557769775,0.9999929666519165,0.13257935643196106,8.694476250070693e-10,0.8315505385398865,0.6384798884391785,0.12789911031723022,1.4266252946981695e-05,0.9979273080825806,4.700946374214254e-05,0.0003894637047778815,0.9999130964279175,0.0035280976444482803,0.9999833106994629,0.991003155708313,0.2861720323562622,0.03508993610739708,0.36834752559661865,0.020329788327217102,0.17296281456947327,0.010511256754398346,3.884993020619731e-06,0.052309174090623856,0.00016751802468206733,0.0005879107629880309,0.90284264087677,0.0017176044639199972," ","[(6,)]",['-'],"[(45, 46, 47, 48, 49, 50)]",['-'],"[(23, 22, 24, 25, 26, 27, 52, 21), (7, 6, 8, 9, 10, 11, 12, 5), (7, 6, 5, 12, 13, 14, 11, 9, 8), (6,), (23, 22, 24, 25), (18, 17, 19, 21, 22, 23), (15, 14, 13, 12), (21, 22, 23, 24, 25, 26, 27, 52), (21, 22, 23, 24, 25, 26, 27, 52), (5, 6, 7, 8, 9, 10, 11, 12)]",['-'],"[(23, 22, 24, 25, 26, 27, 52, 21), (7, 6, 5, 12, 11, 9, 8)]",['-'],0.999,0.431,0.595,0.666,0.713,0.995,0.498 COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C,368.13,375.1160029847869,0.9813764197496254,6,3,100.13,4,331,10,6,0,19,0.21052631578947367,0,0,0.6,2.819,0.19,20.0,1.96,"[(1, 2, 3, 4, 5, 6, 7, 16, 18, 19, 21), (12, 11, 10, 9, 8, 14, 13)]",['-'],['-'],['-'],0,0,0,0,-4.662102611165503,3.063026929440988,3.491474614558006,215.72554493229404,343.6580417419128,7.987442881633378,4.551874108721722,-5.134785384257608,-4.7996579956472445,0.3449954092502594,0.3062651455402374,0.03926479443907738,0.0902814269065857,0.8839136734604836,0.9645325317978859,0.9978727586567402,0.9945618510246277,0.9939814209938049,0.9546721577644348,0.46510863304138184,0.0008993770461529493,0.815088152885437,94.34624108405526,0.1628601634343944,5.145056617429248,0.9540882110595703,0.7557672262191772,0.9997102618217468,0.5626307129859924,0.9600160717964172,0.9756611585617065,0.6030319929122925,0.9598471522331238,0.6181913614273071,0.061651840806007385,0.9991745352745056,0.00020994251826778054,0.9938182234764099,0.9974818825721741,1.8337346405927901,1.724419865691802,1.504238502249621,4.5370790360598185,5.672357467989665,5.268111733918415,0.05678830295801163,0.529752254486084,0.43374761939048767,0.5806424617767334,0.7214363813400269,0.7823208570480347,0.8095636367797852,0.590794026851654,0.002097149845212698,0.927307665348053,0.8832739591598511,0.5172030329704285,0.25805628299713135,0.2993171513080597,0.10231935232877731,0.2693578004837036,0.9637488722801208,0.09112630784511566,0.48415639996528625,0.7596916556358337,0.9830721616744995,0.048200007528066635,0.020835019648075104,0.4351348876953125,0.676008403301239,0.3231096863746643,0.2751483619213104,0.9104713797569275,0.10513871163129807,0.8510685563087463,0.99815434217453,0.5796502828598022," ","[(11,)]",['-'],['-'],['-'],"[(12, 11, 13, 14, 15, 8, 9, 10), (20, 19, 21, 2, 1, 0, 3, 4, 18), (11,), (8, 14, 15, 13, 11, 12, 10, 9)]",['-'],"[(12, 11, 10, 9, 8, 14, 13)]",['-'],0.682,0.485,0.876,0.597,0.272,0.919,0.111 COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,268.07,273.6920819102611,0.9794583684298749,4,1,59.67,2,331,10,4,0,18,0.1111111111111111,0,0,0.775,1.952,0.062,16.0,0.668,"[(12, 11, 10, 9, 8, 7, 6, 16, 15, 14, 13), (1, 2, 3, 4, 5, 18, 19)]",['-'],['-'],['-'],0,0,0,0,-4.356025760134726,2.779647384497842,2.4837277643210474,237.6453671968036,343.1616832652271,8.104602097171425,3.7589121238844734,-4.636724338585003,-4.7006765556275285,0.20075033605098724,0.3066502809524536,0.30052700638771057,0.18009644746780396,0.65257528424263,0.8247109800577164,0.9657733663916588,0.7447235584259033,0.9467402696609497,0.9355838894844055,0.8665695190429688,0.009821727871894836,0.2880154252052307,93.81992032677753,-0.05452177535488188,6.952050662709117,0.9802626967430115,0.9998916387557983,0.9998304843902588,0.00423675449565053,0.9951216578483582,0.9990189075469971,0.9975631237030029,0.9999874830245972,0.45456504821777344,3.468145678198198e-06,0.9997382760047913,0.948837399482727,0.9999979734420776,0.03228478506207466,6.504265551914061,0.8054694588354627,1.3108504525259534,4.007994380696548,4.838058181234288,4.445695799543609,0.2686438262462616,0.5757801532745361,0.7782279253005981,0.6422578692436218,0.5189295411109924,0.7344847321510315,0.2434542030096054,0.8051745295524597,0.18346351385116577,0.9834903478622437,0.7906084060668945,0.47807642817497253,0.5540177226066589,0.22065970301628113,0.20404517650604248,0.27100709080696106,0.7855051755905151,0.06970394402742386,0.1699599176645279,0.5371242761611938,0.9869319796562195,0.6250568628311157,0.2553064823150635,0.7690988183021545,0.9960777163505554,0.911761999130249,0.2684909701347351,0.8821107149124146,0.9720833897590637,0.5437759160995483,0.9827630519866943,0.9343432784080505," ",['-'],['-'],['-'],['-'],['-'],['-'],"[(12, 11, 10, 9, 15, 14, 13)]",['-'],0.457,0.999,0.959,0.723,0.798,0.888,0.734 O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,270.05,265.1863236378943,1.0183406002820377,5,3,90.9,1,331,10,5,0,18,0.05555555555555555,0,0,0.632,2.297,0.0,17.0,1.355,"[(15, 14, 13, 12, 11, 10, 2, 1, 19, 17, 16), (7, 6, 5, 4, 3, 9, 8)]",['-'],['-'],['-'],0,0,0,0,-3.4711510209724814,2.1957752168896505,2.074758964747986,313.44742946597046,387.03508600095165,7.564840561827635,3.779986100774861,-5.050569585085691,-4.8307991926730685,0.8479999303817749,0.005230875685811043,0.4621778726577759,0.0080949068069458,0.5209124684333801,0.8162960559129715,0.9769168179482222,0.3255126476287842,0.25721409916877747,0.9371464848518372,0.44327229261398315,0.031450387090444565,0.35282590985298157,95.8651787359287,-0.42588041161182943,5.766244942404148,0.9993330836296082,0.9948490262031555,0.859611988067627,0.0002162477612728253,0.3085061311721802,0.8666304349899292,0.9968103766441345,0.9998767375946045,0.9917452931404114,4.0862883906811476e-05,0.9683486819267273,6.513248808914796e-05,0.9998732805252075,0.13656017184257507,6.254917696682479,1.1129569637812886,1.2672587592099593,3.7744961264348706,4.4299933312945745,4.050573112497586,0.12807978689670563,0.5632383227348328,0.6616553664207458,0.5563555955886841,0.5717837810516357,0.8070269823074341,0.6008598208427429,0.6695000529289246,0.10608431696891785,0.9934803247451782,0.7662742733955383,0.46064960956573486,0.24435381591320038,0.160496786236763,0.06208232045173645,0.10128535330295563,0.9767060875892639,0.04550471901893616,0.2757605314254761,0.7216137051582336,0.988171398639679,0.3952265679836273,0.07693380862474442,0.9301947355270386,0.9982410669326782,0.991292417049408,0.6763400435447693,0.9858226180076599,0.9763744473457336,0.6944428086280823,0.9993034601211548,0.9414157271385193," ","[(14,)]",['-'],['-'],['-'],"[(15, 14, 16, 17, 18, 19, 12, 13), (14,), (13, 14, 15, 16, 17, 18, 19, 12)]",['-'],"[(7, 6, 5, 4, 3, 9, 8)]",['-'],0.575,0.932,0.906,0.407,0.8,0.934,0.855 COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,446.12,421.65289601460626,1.0580266475498041,10,5,159.05,5,331,10,10,0,24,0.20833333333333334,5,0,0.37,3.727,0.318,83.621,1.556,"[(1, 2, 3, 4, 5, 7, 15, 16, 17, 18, 19), (12, 11, 10, 9, 8, 14, 13)]",['-'],['-'],['-'],0,0,1,0,-3.126663726908095,1.188412895319621,0.5097939102535973,214.06819793113374,345.9985705452251,7.846424344483039,5.441782069268143,-6.163644881279838,-5.22116825499602,0.9941847920417786,0.00022446303046308458,0.12727788090705872,0.7499924898147583,0.24880164861679077,0.914862148463726,0.9541350193321705,0.9993791580200195,0.9997053742408752,0.35378435254096985,0.02874995954334736,0.001751918694935739,0.18005339801311493,76.6239011437561,-0.05572148029450792,24.341593758373957,6.871778737149725e-07,0.0241366159170866,5.0458635087125e-05,5.172557393962052e-06,0.01576167158782482,0.0015795979415997863,0.0003782243002206087,0.012368293479084969,0.0004087737179361284,2.3043776309350505e-06,0.04140723869204521,1.156689219232454e-14,0.9889377355575562,0.0017600415740162134,3.029383196035311,3.6034413338225098,0.41855092246699455,3.0789750565550618,4.516093216692483,3.6948754798997525,0.05026249587535858,0.167391836643219,0.896665632724762,0.8350421786308289,0.05608007311820984,0.11114078760147095,0.9728800058364868,0.43125006556510925,2.026384390774183e-05,0.2893897294998169,0.02551691047847271,0.6893691420555115,0.0556659959256649,0.8993183970451355,0.24381941556930542,0.5988010764122009,0.8327765464782715,0.08845585584640503,0.24609725177288055,0.4177064299583435,0.7009243965148926,0.5588558316230774,0.0570964440703392,0.8427274823188782,0.9818010330200195,0.8528273701667786,0.0033612616825848818,0.6638226509094238,0.19662602245807648,0.05793570354580879,0.8243938684463501,0.6126840710639954," ","[(21, 22, 23)]",['-'],['-'],['-'],"[(21,), (3, 2, 1, 19, 20, 18, 17, 4)]","[(21,), (25, 24, 23)]","[(12, 11, 10, 9, 8, 14, 13)]",['-'],0.568,0.299,0.909,0.637,0.12,0.196,0.49 COc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12,284.07,282.4823088617516,1.0056204975973395,5,2,79.9,2,331,10,5,0,18,0.1111111111111111,0,0,0.756,2.277,0.062,17.0,1.286,"[(5, 4, 6, 7, 8, 9, 10, 18, 20, 2, 3), (15, 14, 13, 12, 11, 17, 16)]",['-'],['-'],['-'],0,0,0,0,-3.06594400019835,2.1066733671204965,1.9532436584969892,250.59314694350246,345.644252043778,7.492085288060998,4.958490554469974,-4.78136521792264,-4.794237353208562,0.7653492093086243,0.005570609122514725,0.14484748244285583,0.007105767726898193,0.4368215799331665,0.310885488986969,0.9112439006567001,0.6379918456077576,0.5381885766983032,0.550956666469574,0.7728444337844849,0.07755984365940094,0.5092251300811768,93.6234629994566,-0.11396226738517556,7.735227132864446,0.9385156035423279,0.9924424886703491,0.8901390433311462,0.0013100453652441502,0.7911604046821594,0.1149521991610527,0.9495843052864075,0.9869965314865112,0.9632208943367004,0.0004957221099175513,0.9078308939933777,0.0017374403541907668,0.9995357990264893,0.010657558217644691,8.41180944700919,1.0357927054771618,1.277152835298337,3.7667240044298578,4.431487833703616,4.06581111456172,0.20512935519218445,0.5915229320526123,0.6072356104850769,0.5369385480880737,0.5188647508621216,0.7808609008789062,0.4808966815471649,0.7616048455238342,0.14953604340553284,0.9874749779701233,0.6874446868896484,0.5095617175102234,0.5116801261901855,0.18692758679389954,0.12347044795751572,0.17104192078113556,0.89753258228302,0.053393300622701645,0.17876604199409485,0.6163565516471863,0.9891899824142456,0.4566696584224701,0.11598280817270279,0.9076729416847229,0.9980123043060303,0.9876726269721985,0.22372610867023468,0.9665772914886475,0.9866079092025757,0.52695232629776,0.9983274340629578,0.9569495320320129," ",['-'],['-'],['-'],['-'],"[(5, 4, 3, 2, 1, 0, 20, 7, 6)]",['-'],"[(5, 4, 3, 2, 20, 7, 6)]",['-'],0.301,0.964,0.891,0.655,0.52,0.891,0.768 Oc1ccc2c(c1)OC[C@]1(O)Cc3cc(O)c(O)cc3[C@H]21,286.08,279.19876780949335,1.024646355872179,5,4,90.15,0,331,17,5,0,20,0.0,2,1,0.552,3.683,0.25,78.2,2.219,"[(15, 14, 13, 12, 19, 18, 16, 17)]",['-'],"[(12, 19, 18, 16, 14, 13, 15, 17)]","[(12, 19, 18, 16, 14, 13, 15, 17)]",0,0,0,0,-2.923100430077427,1.5918900059149679,1.246637457737858,183.41668581172013,335.27619091091117,7.47441346289669,4.190248751890344,-5.560259440954764,-4.846970532391121,0.398730993270874,3.519430902088061e-05,0.48796260356903076,0.00014460086822509766,0.961577732115984,0.9716494791209698,0.997747220331803,0.9860022068023682,0.9907212257385254,0.10729704052209854,0.19925205409526825,0.0978834256529808,0.6457422375679016,86.20692815708006,0.06918151963635175,17.28776016218018,0.6374027729034424,0.4770466685295105,0.005478403996676207,0.037952013313770294,0.00871266145259142,0.006047126371413469,0.0004092542512807995,0.6566773653030396,0.8676784634590149,0.03341986984014511,0.9981368780136108,3.3578952951529573e-09,0.5481571555137634,0.7082824110984802,11.604445681208094,2.382474575885749,1.2982461686259734,3.7296923109317808,4.876542633993579,4.378108627675389,0.10838579386472702,0.5154823064804077,0.3360404372215271,0.43035945296287537,0.4156401753425598,0.7807264924049377,0.9758079051971436,0.8893072605133057,0.24993140995502472,0.9936328530311584,0.7136253118515015,0.7900015115737915,0.12063554674386978,0.49874982237815857,0.03003649227321148,0.09448553621768951,0.6191034913063049,0.039510902017354965,0.6788687109947205,0.6212352514266968,0.09782122820615768,0.46837282180786133,0.07364257425069809,0.026565121486783028,0.5628668069839478,0.2912256717681885,0.12815137207508087,0.1330438107252121,0.018808862194418907,0.005627118516713381,0.13294215500354767,0.05572333559393883," ","[(14,)]",['-'],['-'],['-'],"[(15, 14, 16, 17, 18, 19, 12, 13), (0, 1, 6, 5, 7, 8, 4, 3, 2), (14,), (15, 14, 16, 17), (13, 14, 15, 16, 17, 18, 19, 12), (13, 14, 15, 16, 17, 18, 19, 12)]","[(10, 9, 8), (4, 20)]","[(15, 14, 16, 17, 18, 19, 12, 13), (0, 1, 2, 3, 4, 5, 6)]",['-'],0.148,0.912,0.577,0.127,0.355,0.604,0.218 C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,394.14,395.2315144847598,0.9972382908630584,6,0,63.22,3,331,21,6,0,27,0.1111111111111111,3,1,0.74,3.868,0.348,93.032,1.842,"[(8, 7, 6, 5, 10, 9, 26, 27, 25)]",['-'],['-'],['-'],0,1,0,0,-5.879633345268866,3.3643867138521566,3.7227124686372686,181.78726740241876,380.70778840871935,10.866722596798677,4.8273357117660165,-4.824939408170101,-4.589001120554653,0.0007549198344349861,0.4545956552028656,0.004735598340630531,6.961822509765625e-05,0.01932394504547119,0.017683804035186768,0.6147840917110443,0.6957833766937256,0.973602831363678,0.8699762225151062,0.9996771812438965,0.5767269134521484,0.9741218090057373,97.17073329180934,0.19116533345829528,2.361644311410463,0.8845310807228088,0.9206159114837646,0.8936147093772888,0.9796419143676758,0.16067345440387726,0.7399390935897827,0.0407189317047596,0.9567058086395264,0.7329457402229309,0.2161581814289093,0.9520177245140076,0.0006811769562773407,0.9784933924674988,0.8792364001274109,7.758726856857784,2.941866977704247,1.4957613478473077,4.32945401839853,8.193127960704224,6.216365618310816,0.18572378158569336,0.48464086651802063,0.977967381477356,0.8008190989494324,0.8762041926383972,0.732061505317688,0.9887610077857971,0.6172500252723694,0.0031392748933285475,0.9081762433052063,0.945851743221283,0.8497252464294434,0.8478711843490601,0.6727707386016846,0.814185619354248,0.8948598504066467,0.9321070909500122,0.3906412124633789,0.7556894421577454,0.7501367926597595,0.7722987532615662,0.07383661717176437,0.037036698311567307,0.15474852919578552,0.32401594519615173,0.006572024896740913,0.0080022681504488,0.7169411182403564,0.27638718485832214,0.11780297011137009,0.2518538534641266,0.5497447848320007," ",['-'],['-'],['-'],['-'],"[(9, 26, 27, 25), (1, 3, 28, 6), (16, 17, 18, 20, 21, 23, 24, 15)]",['-'],['-'],['-'],0.397,0.685,0.454,0.112,0.279,0.215,0.899 CC(C)=CCc1c(O)c(O)cc2c1O[C@H](c1ccc(O)cc1)CC2=O,340.13,351.6662497571808,0.9671954594302229,5,3,86.99,3,331,10,5,0,19,0.15789473684210525,1,0,0.58,3.233,0.25,60.04,2.207,"[(9, 8, 6, 5, 12, 13, 11, 10), (10, 8, 6, 5, 12, 11, 23, 24, 22), (7, 6, 5, 12, 11, 10, 8, 9), (19, 18, 17, 16, 15, 21, 20)]","[(24, 23, 22, 14, 15, 16, 17, 18, 20, 21, 13, 12, 5, 6, 8, 10, 11)]","[(11, 12, 5, 6, 8, 10, 9, 7)]","[(11, 12, 5, 6, 8, 10, 9, 7)]",0,0,0,0,-4.603968674352773,3.182496389154981,3.4226605704501836,194.86879433334343,334.4757779546827,8.633153253561836,4.085987322753974,-4.978750580713451,-4.7687476777367115,0.6855863332748413,0.06746822595596313,0.140133798122406,0.0033736228942871094,0.7269517183303833,0.9882924892008305,0.998469028272666,0.6541966795921326,0.8829331398010254,0.9943937063217163,0.3864670395851135,1.5169601283560041e-05,0.9610914587974548,93.97782948958653,0.05306176370932336,7.1212880749352365,7.252245268318802e-05,1.0935116279142676e-06,0.9996465444564819,0.007810632232576609,0.9999862909317017,0.00047450701822526753,2.4921987460402306e-06,0.0025007498916238546,0.05911576375365257,1.8716551494435407e-05,1.0,8.705191428814985e-11,0.9999927282333374,0.9999368190765381,13.222893161353518,1.572054901346886,1.640828492600181,4.765064621914018,5.9148560173551274,5.560994412691993,0.12103592604398727,0.5328524708747864,0.5259499549865723,0.6434023380279541,0.8621931076049805,0.7902451753616333,0.9774152636528015,0.24307624995708466,0.0025704766158014536,0.9237051606178284,0.927215039730072,0.819599449634552,0.8915665745735168,0.5317290425300598,0.17245526611804962,0.7904340624809265,0.9828053116798401,0.05916065722703934,0.7489839196205139,0.643214225769043,0.8647433519363403,0.035356950014829636,0.01756012625992298,0.24287094175815582,0.7669543623924255,0.6912997961044312,0.06298231333494186,0.7471511363983154,0.18600842356681824,0.3622627258300781,0.9624720215797424,0.11556820571422577," ","[(6,)]",['-'],['-'],['-'],"[(11, 23, 24, 22), (7, 6, 8, 9, 10, 11, 12, 5), (9, 8, 6, 5, 12, 13, 14, 11, 10), (7, 6, 5, 12, 13, 14, 11, 10, 8), (6,), (7, 6, 8, 9), (5,), (15, 14, 13, 12), (5, 6, 7, 8, 9, 10, 11, 12), (5, 6, 7, 8, 9, 10, 11, 12)]",['-'],"[(7, 6, 8, 9, 10, 11, 12, 5), (7, 6, 5, 12, 11, 10, 8)]",['-'],0.905,0.624,0.58,0.482,0.407,0.747,0.073 Oc1cc(O)c([C@@H]2COc3cc4c(cc3[C@@H]2c2cc([C@H]3COc5cc6c(cc5C3)OCO6)c(O)cc2O)OCO4)cc1O,586.15,558.6313036227359,1.049260927912211,11,5,156.53,3,331,13,11,0,42,0.07142857142857142,3,1,0.168,4.29,0.25,146.2,1.06,"[(4, 3, 2, 1, 41, 42, 40, 5), (0, 1, 2, 3, 5, 40, 41, 42), (0, 1, 2, 3, 5, 40, 41)]","[(1, 0, 3, 4, 32, 33, 35, 36, 41, 42)]","[(3, 5, 40, 41, 1, 2, 0, 42)]","[(3, 5, 40, 41, 1, 2, 0, 42)]",1,0,1,1,-5.221609615238904,2.7982717549385154,3.20535147491485,311.5050886843023,482.91728222568815,10.188990026503827,5.19452462959021,-5.070060964636596,-4.778072270478101,0.10599859058856964,0.00015275304031092674,0.0034671316388994455,0.0,0.4086097478866577,0.003974437713623047,0.9782148040831089,0.9998900890350342,0.9996843338012695,0.12250440567731857,0.9939980506896973,0.5417435765266418,0.9715170860290527,96.42371417637817,0.03104668733890415,4.3137978760593905,1.0,0.9994738698005676,0.9996895790100098,0.7102358341217041,0.8727020025253296,0.9999945163726807,0.9999997615814209,1.0,1.0,4.813852865481749e-05,0.9999998807907104,4.7549980308758677e-07,0.00028244146960787475,0.6709946990013123,2.6336338704185045,3.349896825063375,1.580792078212125,4.523781626457329,6.113492676863406,5.34079762045244,0.4125627279281616,0.7335060238838196,0.9725020527839661,0.6231896281242371,0.8762651681900024,0.9896740913391113,0.8183175921440125,0.5696693658828735,1.309850290454051e-07,0.49224385619163513,0.9188215136528015,0.9673444628715515,0.17240677773952484,0.8956674337387085,0.09458090364933014,0.555779755115509,0.9991257786750793,0.2733176052570343,0.9954429864883423,0.9628068804740906,0.9999781847000122,0.3167925477027893,0.8744470477104187,0.4481755793094635,0.7885370254516602,0.6009995937347412,0.001937153865583241,0.9780213236808777,0.7016887664794922,0.9845069646835327,0.9985635876655579,0.9970128536224365," ","[(1,)]",['-'],"[(41, 42, 1, 0, 2, 3, 4)]",['-'],"[(4, 3, 2, 1, 41, 42, 40, 5), (0, 1, 41, 42, 40, 5, 3, 2), (0, 1, 2, 3, 4, 5, 40, 41), (1,), (0, 1, 41, 42), (4, 3, 2, 1, 41, 42), (2, 1, 0, 41, 42, 40, 5, 3), (2, 1, 0, 41, 42, 40, 5, 3), (1, 41, 42, 40, 5, 3, 4, 2), (5, 3, 4, 2, 1, 0, 41, 40)]",['-'],"[(30, 29, 25, 26, 27, 22, 23, 24, 31), (0, 1, 41, 42, 40, 5, 3, 2), (4, 3, 2, 1, 41, 42, 40, 5), (0, 1, 2, 3, 5, 40, 41)]",['-'],0.998,0.438,0.875,0.401,0.308,0.937,0.701 O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O,320.05,294.1934634401075,1.087889568508909,8,6,147.68,1,331,10,8,0,18,0.05555555555555555,2,0,0.424,3.534,0.133,64.706,2.268,"[(3, 5, 6, 8, 9, 2, 1, 0, 21), (15, 14, 13, 12, 20, 18, 16, 17), (15, 14, 13, 12, 20, 18, 16)]","[(0, 1, 21, 11, 12, 13, 14, 16, 18, 20, 10, 9, 8, 6, 5, 3, 2), (3, 4, 6, 7, 14, 15, 16, 17, 18, 19)]","[(12, 13, 14, 16, 18, 20, 19, 17)]","[(12, 13, 14, 16, 18, 20, 19, 17)]",0,0,0,0,-3.0142287904425715,0.9612236819685231,0.6249572461703112,251.81617967765612,390.6848085591411,7.071965241263608,3.1368434472157576,-6.388615421804742,-4.958202528831766,0.9520145058631897,0.0005191999371163547,0.038840554654598236,0.23167818784713745,0.8762342631816864,0.9978820020332932,0.9997124070941936,0.9945539236068726,0.9993746876716614,0.8424540162086487,0.0011695303255692124,0.0010198671370744705,0.9210772514343262,92.90809470659084,-0.325314375433019,7.338942220076659,0.0006235945038497448,0.8195254802703857,8.008549343685445e-07,8.386287930761682e-08,0.11262878030538559,7.785246998537332e-05,8.886317459655402e-08,6.121115347923478e-07,0.998318076133728,1.7780047301130253e-06,0.9999619722366333,1.7435325876089788e-20,0.9996199607849121,0.002089143032208085,9.865172538782861,2.1005882201242625,0.8085773729310672,3.3624040279448066,4.424272966824456,3.7791672461851977,0.04316021129488945,0.685907781124115,0.6997882723808289,0.7362851500511169,0.28790828585624695,0.760124146938324,0.9991814494132996,0.23690952360630035,0.007255296688526869,0.9849253296852112,0.6577076315879822,0.4039119780063629,0.002223528688773513,0.8893451690673828,0.03811880201101303,0.03869595006108284,0.9977917671203613,0.0180202666670084,0.9719846844673157,0.5277824997901917,0.3046007752418518,0.013567891903221607,0.03488558903336525,0.10748982429504395,0.03910664841532707,0.09102331846952438,0.0025442480109632015,0.12906886637210846,0.00045456478255800903,0.016995646059513092,0.2748918831348419,0.004529921803623438," ","[(3,)]",['-'],"[(14, 15, 16, 17, 18, 19)]",['-'],"[(2, 1, 0, 21), (15, 14, 16, 17, 18, 20, 12, 13), (4, 3, 5, 6, 7, 8, 9, 2), (4, 3, 2, 9, 10, 11, 8, 6, 5), (3,), (15, 14, 16, 17), (12, 11, 10, 9), (13, 14, 15, 16, 17, 18, 20, 12), (13, 14, 15, 16, 17, 18, 20, 12), (2, 3, 4, 5, 6, 7, 8, 9)]","[(22, 21, 11), (2, 1)]","[(15, 14, 16, 17, 18, 20, 12, 13), (4, 3, 2, 9, 8, 6, 5)]",['-'],0.814,0.372,0.134,0.17,0.618,0.831,0.626 O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,304.06,285.40323648861704,1.0653698386217392,7,5,127.45,1,331,10,7,0,18,0.05555555555555555,2,0,0.501,3.361,0.133,61.471,2.298,"[(3, 5, 6, 8, 9, 2, 1, 0, 20), (16, 15, 14, 13, 12, 19, 17, 18), (16, 15, 14, 13, 12, 19, 17)]","[(0, 1, 20, 11, 12, 13, 14, 15, 17, 19, 10, 9, 8, 6, 5, 3, 2)]","[(12, 13, 14, 15, 17, 19, 18, 16)]","[(12, 13, 14, 15, 17, 19, 18, 16)]",0,0,0,0,-3.3312400898976144,1.2237027359907502,0.9318328456602638,248.75496876957038,352.5091175525199,7.266001319361132,3.560409227854883,-6.151338957311805,-4.921449985826833,0.5904655456542969,0.016220994293689728,0.1093447282910347,0.06596088409423828,0.7255579233169556,0.995349844917655,0.9988445439375937,0.9970082640647888,0.9994681477546692,0.8361658453941345,0.012168949469923973,0.006498146802186966,0.8336958885192871,95.1076038182639,-0.35215585291240714,4.4067143523541175,8.602071829955094e-06,0.9860910773277283,5.261016121949069e-05,7.621071745234076e-06,0.00044229879858903587,0.09518858045339584,1.60714421326702e-06,0.004321045242249966,0.9716972708702087,6.5579938564042095e-06,0.13558019697666168,6.085180536546941e-12,0.9941641688346863,0.014051823876798153,13.375674859780286,2.089429988557388,0.9984465348774096,3.5815737641564804,4.6038748475286555,4.06405129489423,0.06096229702234268,0.5380337238311768,0.4717859625816345,0.6526328325271606,0.3004132807254791,0.6324490308761597,0.9860515594482422,0.24112889170646667,0.016995567828416824,0.9844779968261719,0.6714715361595154,0.4992465376853943,0.03691396489739418,0.675130307674408,0.07848050445318222,0.12563373148441315,0.9915517568588257,0.04983055964112282,0.7694018483161926,0.5822507739067078,0.8865116238594055,0.06522728502750397,0.16027942299842834,0.27518558502197266,0.18290436267852783,0.5366524457931519,0.001831760280765593,0.5677179098129272,0.02452460490167141,0.6081982851028442,0.8487605452537537,0.020264580845832825," ","[(3,)]",['-'],['-'],['-'],"[(2, 1, 0, 20), (16, 15, 17, 18, 19, 12, 13, 14), (4, 3, 5, 6, 7, 8, 9, 2), (4, 3, 2, 9, 10, 11, 8, 6, 5), (3,), (16, 15, 17, 18), (12, 11, 10, 9), (14, 15, 16, 17, 18, 19, 12, 13), (14, 15, 16, 17, 18, 19, 12, 13), (2, 3, 4, 5, 6, 7, 8, 9)]","[(21, 20, 11), (2, 1)]","[(16, 15, 17, 18, 19, 12, 13, 14), (4, 3, 2, 9, 8, 6, 5)]",['-'],0.649,0.535,0.18,0.153,0.583,0.601,0.316 COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,482.12,459.71147484295284,1.0487447592312165,10,5,155.14,4,331,10,10,0,29,0.13793103448275862,4,1,0.374,3.992,0.24,97.742,1.961,"[(12, 13, 14, 16, 17, 19, 20, 21, 22), (34, 33, 32, 31, 4, 3, 2, 1), (1, 2, 3, 4, 31, 32, 33)]","[(21, 20, 22, 10, 9, 8, 7, 26, 25, 24, 11, 12, 13, 14, 16, 17, 19)]","[(31, 4, 3, 2, 33, 32, 34, 1, 0)]",['-'],0,0,1,0,-4.0515145256123875,1.9100823356803893,1.632259517953651,235.2682306206829,352.19664372327,7.572960013665283,4.4500733430384285,-6.370469126893976,-5.164251018686332,0.10417819023132324,0.9843297600746155,0.32805487513542175,0.0031577348709106445,0.014149487018585205,0.9500903412699699,0.9994023308972828,0.9986754059791565,0.9999703168869019,0.986820638179779,0.9542742371559143,0.0012833744985982776,0.8941006660461426,95.08542087864458,0.11882920988459585,4.05889624802706,6.0793263401137665e-06,0.8422316908836365,0.00010709089110605419,0.000167762758792378,0.018055690452456474,0.246353879570961,0.00018061207083519548,0.289599746465683,0.7916565537452698,0.42408761382102966,0.10463536530733109,4.039007626618907e-13,0.8931437730789185,0.028796574100852013,5.633122942106185,2.4763491705771385,0.9644888831059616,3.582122420556944,4.943391099716821,4.17009840201473,0.08904223144054413,0.2765926420688629,0.9260622262954712,0.92817223072052,0.4747513234615326,0.25203269720077515,0.9992309808731079,0.608830988407135,4.21767654188443e-05,0.8493154644966125,0.37877100706100464,0.9477230906486511,0.5587003231048584,0.669380784034729,0.4466351270675659,0.9430592060089111,0.9855243563652039,0.2791881859302521,0.9276252388954163,0.8808489441871643,0.7438825964927673,0.022828061133623123,0.009834526106715202,0.06694114208221436,0.4119790196418762,0.00174795463681221,0.0005208038492128253,0.14321528375148773,0.014027796685695648,0.037402283400297165,0.7247061729431152,0.036647237837314606," ","[(14,)]",['-'],['-'],['-'],"[(19, 20, 21, 22), (15, 14, 16, 17, 18, 19, 12, 13), (15, 14, 13, 12, 11, 10, 19, 17, 16), (34, 33, 2, 1, 0, 3, 4, 31, 32), (14,), (3,), (4, 5, 6, 7), (3, 2, 1, 33, 34, 32, 31, 4), (13, 14, 15, 16, 17, 18, 19, 12), (33, 34, 2, 1, 0, 3, 4, 31, 32)]","[(23, 22, 20), (4, 5)]","[(15, 14, 13, 12, 19, 17, 16)]",['-'],0.845,0.477,0.071,0.553,0.37,0.217,0.335 COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O,482.12,459.71147484295284,1.0487447592312165,10,6,166.14,4,331,10,10,0,28,0.14285714285714285,4,1,0.325,4.199,0.24,101.0,2.287,"[(14, 15, 16, 18, 19, 21, 22, 23, 24), (9, 8, 10, 11, 26, 27, 7, 6), (1, 2, 3, 4, 31, 32, 33)]","[(23, 22, 24, 12, 11, 10, 8, 7, 27, 26, 13, 14, 15, 16, 18, 19, 21)]","[(11, 26, 27, 7, 8, 10, 9, 6, 5)]",['-'],0,0,1,0,-4.300170842310236,1.7718534050588846,1.5682976614038555,263.8459214765695,393.21452569605185,8.322565354610312,4.719653229356485,-6.4274949719679215,-5.310658929769324,0.4993196427822113,0.5092143416404724,0.4626961052417755,0.025260865688323975,0.11790376901626587,0.9929114896804094,0.9997328176978044,0.9988548755645752,0.9999223947525024,0.9596100449562073,0.11011341214179993,0.0004048554983455688,0.9034324884414673,93.15657149167487,0.051055150625024984,6.328132898947751,0.0004451326676644385,0.4413691759109497,0.0009491370292380452,0.0009542442858219147,0.10875824838876724,0.062115736305713654,1.8235939933219925e-05,9.084960038308054e-05,0.2346602976322174,0.942988395690918,0.9999992847442627,3.7285790638807645e-14,0.9999879598617554,6.614278390770778e-05,6.449674990089043,1.9586904819103117,0.8339063046547022,3.4686493650532273,4.667060707102994,3.9630282954139524,0.07305444031953812,0.38542866706848145,0.9106519818305969,0.8060088753700256,0.6700193881988525,0.6734743714332581,0.9957420229911804,0.40463438630104065,3.8906800909899175e-05,0.8721333146095276,0.7452334761619568,0.9622098207473755,0.3599695861339569,0.644920825958252,0.4644261300563812,0.8828422427177429,0.9960904717445374,0.35999369621276855,0.9622831344604492,0.885369598865509,0.46045348048210144,0.018210947513580322,0.009828087873756886,0.04070268198847771,0.20263630151748657,0.0016052167629823089,0.00017585787281859666,0.050132568925619125,0.02205955982208252,0.004507727455347776,0.621025800704956,0.006753601133823395," ","[(16,)]",['-'],['-'],['-'],"[(21, 22, 23, 24), (17, 16, 18, 19, 20, 21, 14, 15), (17, 16, 15, 14, 13, 12, 21, 19, 18), (9, 8, 7, 6, 5, 27, 26, 11, 10), (16,), (3,), (4, 5, 6, 7), (3, 2, 1, 33, 34, 32, 31, 4), (15, 16, 17, 18, 19, 20, 21, 14), (33, 34, 2, 1, 0, 3, 4, 31, 32)]","[(25, 24, 22), (4, 5)]","[(9, 8, 7, 27, 26, 11, 10)]",['-'],0.79,0.243,0.215,0.73,0.435,0.482,0.253 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,449.11,414.4653672161103,1.083588727850994,11,8,191.6,4,331,10,11,1,23,0.17391304347826086,5,0,0.203,4.25,0.286,87.63,2.115,"[(22, 21, 20, 19, 18, 25, 23, 24), (13, 12, 14, 15, 16, 17, 6, 7, 8, 9, 11), (22, 21, 20, 19, 18, 25, 23)]","[(16,)]","[(18, 19, 20, 21, 23, 25, 24, 22)]","[(18, 19, 20, 21, 23, 25, 24, 22)]",1,0,1,0,-2.6530074994829205,0.91547865635573,0.0030707724988907614,179.0229240369811,318.0487292843219,4.519205633955579,5.269851562303744,-6.48584494037388,-4.897283801952834,0.9605315327644348,1.8542567659096676e-06,0.2781187891960144,0.4673343896865845,0.9753998909145594,0.9998146272555459,0.999827056642971,0.9965022802352905,0.9995697140693665,0.7135999798774719,0.0014422622043639421,0.009019342251121998,0.06645049899816513,84.1380008697705,-0.018929551080772766,16.642137869391146,0.003569565713405609,5.22082882525865e-05,1.1567906312848208e-06,6.945320052409443e-08,2.096176103805192e-06,0.24334730207920074,0.00010959873907268047,0.30319616198539734,0.005961537826806307,1.452496144338511e-05,0.11607500910758972,1.7646884311562304e-15,0.9810993075370789,0.45168766379356384,3.0637105567705616,3.488463884848803,0.6865236690177807,3.2053881635209582,4.467764873461573,3.885895390652053,0.0028098043985664845,0.04407148435711861,1.0,0.9975478053092957,0.027849482372403145,0.8273240327835083,0.99992835521698,0.9999372959136963,1.2769115755872917e-06,0.9982132911682129,0.7429370880126953,0.9879885911941528,1.4118242575023032e-08,0.019739167764782906,0.0021786533761769533,0.0005256700096651912,1.0,0.009522220119833946,0.16102243959903717,0.7978242039680481,0.523159921169281,0.06813006848096848,0.0918118953704834,0.09561232477426529,0.17340166866779327,0.03137129917740822,0.0008233856642618775,0.552247941493988,0.000924169784411788,0.035106126219034195,0.170439675450325,0.6410178542137146," ","[(2, 3, 4), (9,)]",['-'],"[(6, 7, 8, 15, 16, 17)]",['-'],"[(4,), (22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 11, 12, 13, 14, 15, 8), (9,), (22, 21, 23, 24), (20, 21, 22, 23, 24, 25, 18, 19), (20, 21, 22, 23, 24, 25, 18, 19), (8, 9, 10, 11, 12, 13, 14, 15)]","[(2,), (0, 1, 2)]","[(22, 21, 23, 24, 25, 18, 19, 20), (10, 9, 8, 15, 14, 12, 11)]",['-'],0.74,0.303,0.978,0.892,0.553,0.492,0.846 Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,287.06,275.29478006325564,1.042736807192788,6,5,112.45,1,331,10,6,1,17,0.058823529411764705,0,0,0.347,3.038,0.0,18.0,1.745,"[(14, 13, 12, 11, 10, 17, 15, 16), (0, 1, 20, 19, 18, 9, 7, 6, 5, 3, 2), (14, 13, 12, 11, 10, 17, 15)]","[(1, 0, 3, 4, 7, 8, 13, 14, 15, 16), (18,)]","[(10, 11, 12, 13, 15, 17, 16, 14)]","[(10, 11, 12, 13, 15, 17, 16, 14)]",0,0,0,0,-2.5574198916344724,1.1848797711377275,0.9295453803461351,241.99408853849854,362.62903473773133,4.592473442640976,1.6079987260503943,-5.768971166711028,-4.8912570267816475,0.6713479161262512,9.888287604553625e-05,0.1391034573316574,0.02923429012298584,0.9705979768186808,0.9932574890553951,0.998593034222722,0.880431056022644,0.980842113494873,0.8438504934310913,0.04932207241654396,0.001566997729241848,0.7545571327209473,95.15825176802274,-0.6994337726448883,3.392728264409216,0.15011873841285706,0.015607886016368866,0.00370656605809927,0.00011046287545468658,0.00013411467080004513,0.7567000389099121,0.0002743544755503535,0.999588668346405,0.034698497503995895,0.0011885426938533783,0.0026208385825157166,5.690026227966882e-10,0.9843764305114746,0.8125602602958679,11.07073056120194,1.7937865041391765,1.3342803404242811,3.6980633009401127,4.466636110218035,4.1217300541960125,0.009595109149813652,0.08207842707633972,1.0,0.9979376792907715,0.05452397093176842,0.9982086420059204,0.9998575448989868,0.999997615814209,0.0007242043502628803,0.9999933242797852,0.9957463145256042,0.993545413017273,6.5413181538076515e-09,0.0009167647804133594,0.004048265982419252,1.6666353985783644e-05,1.0,0.0012407357571646571,0.014653385616838932,0.8539012670516968,0.9921133518218994,0.4425322711467743,0.699159562587738,0.7828214168548584,0.8868715167045593,0.7824660539627075,0.6776111125946045,0.9720468521118164,0.3845616579055786,0.8934139013290405,0.9960455298423767,0.8870208859443665," ","[(1,)]",['-'],"[(5, 6, 7, 9, 18, 19)]",['-'],"[(14, 13, 15, 16, 17, 10, 11, 12), (0, 1, 2, 3, 4, 5, 19, 20), (1,), (14, 13, 15, 16), (4, 3, 5, 6, 7, 8), (12, 13, 14, 15, 16, 17, 10, 11), (12, 13, 14, 15, 16, 17, 10, 11), (5, 3, 4, 2, 1, 0, 20, 19)]",['-'],"[(14, 13, 15, 16, 17, 10, 11, 12), (0, 1, 2, 3, 5, 19, 20)]",['-'],0.975,0.681,0.995,0.169,0.778,0.955,0.679 C[C@@H]1O[C@@H](Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1,752.09,670.3459397906397,1.1219430973728137,20,10,333.78,8,331,14,20,0,41,0.1951219512195122,5,1,0.05,4.911,0.176,156.0,1.323,"[(13, 12, 11, 25, 17, 16, 14, 15), (10, 8, 9), (4, 5, 6, 7, 8, 10, 11, 25, 24, 21, 22), (37, 36, 34, 33, 32, 30, 31), (35, 34, 33, 32, 40, 38, 36)]","[(12, 13, 14, 15, 22, 23, 34, 35, 36, 37), (7,)]","[(17, 25, 11, 12, 14, 16, 15, 13), (24, 7, 6, 5, 22, 21, 23, 4, 3)]","[(17, 25, 11, 12, 14, 16, 15, 13)]",1,0,1,1,-3.5909538836170376,0.28494852634906254,0.31408167030031264,364.688902490194,494.471554109387,6.568954686255362,-0.07070974604175895,-7.183380146079224,-4.8459311187964484,0.9999209642410278,2.8458914584916783e-06,0.0029319850727915764,0.00017327070236206055,0.9996433396008797,0.9998616452940041,0.9999335429311031,0.9160149097442627,0.8506165146827698,0.2290695160627365,0.052512966096401215,1.2182083253264864e-07,0.9999992847442627,71.01176626268325,-0.09609279276681237,18.14996796225382,1.529715659698283e-10,4.723155200281326e-11,3.934442549535788e-09,8.409288043199122e-16,0.012635677121579647,2.3262922699274213e-09,8.81214860196794e-13,6.632978938737661e-18,0.801483690738678,1.6209428954248525e-14,0.999794065952301,3.8076676023182803e-38,1.0,0.5514872074127197,6.905386880152898,3.815648199183405,0.649524364348262,3.6379114574597238,4.815027932364679,4.51005569394975,0.014165759086608887,0.8595415353775024,0.9987325072288513,0.7513136267662048,0.21854735910892487,0.8717243075370789,0.9999964237213135,0.19513216614723206,1.5199127119558398e-05,0.7724757194519043,0.0360683873295784,0.16352666914463043,1.8708577727011289e-06,0.9938632249832153,0.0016513969749212265,0.0009261862724088132,0.9997043013572693,0.0015144762583076954,0.9993732571601868,0.2755000591278076,0.7402946949005127,0.0272772666066885,0.016213318333029747,0.05990367755293846,0.06745706498622894,0.0376238152384758,0.0029015184845775366,0.6406196355819702,0.004067193251103163,0.5197914242744446,0.9935892820358276,0.9695290923118591," ","[(1, 2, 3), (12,)]","[(24, 0), (7,)]","[(34, 35, 36, 37, 38, 39)]",['-'],"[(3,), (13, 12, 14, 15, 16, 17, 25, 11), (35, 34, 36, 38, 39, 40, 32, 33), (23, 22, 5, 4, 3, 6, 7, 24, 21), (12,), (13, 12, 14, 15), (6,), (6, 5, 4, 22, 23, 21, 24, 7), (11, 12, 13, 14, 15, 16, 17, 25), (33, 34, 35, 36, 38, 39, 40, 32)]","[(1,), (27, 26, 3)]","[(13, 12, 14, 15, 16, 17, 25, 11), (9, 8, 7, 24, 25, 17, 16, 14, 12, 11, 10), (30, 29, 28, 26, 3, 2, 1, 41, 42, 43), (13, 12, 11, 25, 17, 16, 14)]","[(7,), (7,), (24, 0), (7,), (12,)]",0.996,0.033,0.919,0.654,0.372,0.973,0.954 C[C@@H]1O[C@@H](Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1,600.08,533.2154301563853,1.1253987901738032,16,8,267.02,5,331,14,16,0,34,0.14705882352941177,5,1,0.061,4.596,0.222,132.121,1.718,"[(13, 12, 11, 25, 17, 16, 14, 15), (10, 8, 9), (4, 5, 6, 7, 8, 10, 11, 25, 24, 21, 22), (39, 38, 36, 35, 34, 32, 33), (37, 36, 35, 34, 42, 40, 38)]","[(12, 13, 14, 15, 22, 23, 36, 37, 38, 39), (7,)]","[(17, 25, 11, 12, 14, 16, 15, 13), (24, 7, 6, 5, 22, 21, 23, 4, 3)]","[(17, 25, 11, 12, 14, 16, 15, 13)]",1,0,1,1,-3.31231557944726,0.49629738906664267,0.3774466565701924,340.67491736371346,457.46628379175183,6.652614248729025,1.3846037992474889,-6.661264257369114,-4.87708945938854,0.9995028972625732,1.493592549195455e-06,0.028681932017207146,0.0213773250579834,0.9956383779644966,0.9985618002247065,0.999361629539635,0.8431470394134521,0.9138208031654358,0.046420127153396606,0.011504109017550945,3.259311051806435e-05,0.9992421865463257,69.01925286722249,-0.13478080480488097,23.936090501763292,6.964422283317617e-08,6.913651759532513e-06,1.8562522352549848e-10,1.5434242425782507e-12,4.616537262336351e-05,2.5158758489851607e-06,1.7740419133716046e-09,6.726256704392419e-12,0.01296597346663475,7.055590378439447e-13,0.5454717874526978,7.856449411775553e-26,0.9999483823776245,0.015906190499663353,4.977886811256567,4.019812843893744,0.7638611251308611,3.440862295293151,4.893536578937933,4.455421820992853,0.013119332492351532,0.5222225785255432,0.9970460534095764,0.7628113031387329,0.19435527920722961,0.6129246354103088,0.9991171956062317,0.29866668581962585,2.666273394424934e-05,0.6212602257728577,0.04247243329882622,0.32850968837738037,5.876966315554455e-05,0.9658347368240356,0.01742541417479515,0.024705881252884865,0.9952439665794373,0.013253829441964626,0.9659824371337891,0.2204793095588684,0.8633145093917847,0.09593401104211807,0.03984879329800606,0.2570575773715973,0.3411371111869812,0.08390620350837708,0.005597701761871576,0.4401976466178894,0.01636984571814537,0.3100569248199463,0.9722589254379272,0.8527892231941223," ","[(1, 2, 3), (12,)]","[(24, 0), (7,)]","[(36, 37, 38, 39, 40, 41)]",['-'],"[(3,), (13, 12, 14, 15, 16, 17, 25, 11), (37, 36, 38, 40, 41, 42, 34, 35), (23, 22, 5, 4, 3, 6, 7, 24, 21), (12,), (13, 12, 14, 15), (6,), (6, 5, 4, 22, 23, 21, 24, 7), (11, 12, 13, 14, 15, 16, 17, 25), (35, 36, 37, 38, 40, 41, 42, 34)]","[(1,), (27, 26, 3)]","[(13, 12, 14, 15, 16, 17, 25, 11), (9, 8, 7, 24, 25, 17, 16, 14, 12, 11, 10), (13, 12, 11, 25, 17, 16, 14)]","[(7,), (7,), (24, 0), (7,), (12,)]",0.975,0.025,0.879,0.615,0.255,0.944,0.93 C[C@@H]1O[C@@H](Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@H](O)[C@H](O)[C@H]1O,448.06,396.08492052213086,1.1312220606867691,12,6,200.26,2,331,14,12,0,27,0.07407407407407407,5,1,0.134,4.328,0.3,108.308,1.989,"[(13, 12, 11, 25, 17, 16, 14, 15), (10, 8, 9), (4, 5, 6, 7, 8, 10, 11, 25, 24, 21, 22)]","[(7,)]","[(17, 25, 11, 12, 14, 16, 15, 13), (24, 7, 6, 5, 22, 21, 23, 4, 3)]","[(17, 25, 11, 12, 14, 16, 15, 13)]",1,0,1,0,-2.895276834749922,0.7574516063590773,0.5350457696667661,260.78619038453684,386.0574532956784,6.0219581165138445,2.253831914744314,-6.2230374870949206,-4.986054330996031,0.9995144605636597,3.4578803820295434e-07,0.32996511459350586,0.9061656147241592,0.9775569178164005,0.9979963540099561,0.997785035520792,0.9572017788887024,0.9825719594955444,0.006985589396208525,0.0006525847711600363,0.00360968429595232,0.5032281279563904,71.30266526632757,-0.2178221425578691,28.214314544586145,0.006187384016811848,0.0009161836351267993,4.345062734500971e-06,9.13202882202313e-08,0.0006784539436921477,0.0570184551179409,1.6622925613773987e-05,2.5412278773728758e-05,0.00012584985233843327,8.481874402832545e-08,0.05408197268843651,3.0827975588954004e-11,0.8981702923774719,0.21183104813098907,3.6999889899596656,4.5849986466484465,0.6668608084152667,3.2657643533117797,4.780521802008387,4.262354118306248,0.013497457839548588,0.11151028424501419,0.9963918328285217,0.7928606867790222,0.2855587601661682,0.2453490048646927,0.9708796739578247,0.23596365749835968,0.0004402644990477711,0.7696351408958435,0.08079521358013153,0.6645114421844482,0.0016827639192342758,0.7708806395530701,0.3142736256122589,0.32961615920066833,0.9474334716796875,0.1648063063621521,0.4248407483100891,0.17546772956848145,0.8222613334655762,0.24594104290008545,0.09075905382633209,0.3891066312789917,0.576265275478363,0.07599715888500214,0.03984352946281433,0.18512651324272156,0.02039080113172531,0.16106145083904266,0.569389820098877,0.24545441567897797," ","[(1, 2, 3), (12,)]","[(24, 0), (7,)]",['-'],['-'],"[(3,), (13, 12, 14, 15, 16, 17, 25, 11), (23, 22, 5, 4, 3, 6, 7, 24, 21), (12,), (13, 12, 14, 15), (6,), (6, 5, 4, 22, 23, 21, 24, 7), (11, 12, 13, 14, 15, 16, 17, 25)]","[(1,), (27, 26, 3)]","[(13, 12, 14, 15, 16, 17, 25, 11), (9, 8, 7, 24, 25, 17, 16, 14, 12, 11, 10), (13, 12, 11, 25, 17, 16, 14)]","[(7,), (7,), (24, 0), (7,), (12,)]",0.84,0.066,0.804,0.793,0.188,0.723,0.666 COc1c(O)cc(C2Oc3c(c(O)cc(O)c3[C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)cc4)[C@@H]3O)C[C@H]2O)cc1O,592.16,567.2384632458525,1.043934849924565,12,9,209.76,4,331,10,12,0,34,0.11764705882352941,5,1,0.167,4.554,0.226,126.0,2.042,"[(4, 3, 5, 6, 40, 41, 2, 1), (1, 2, 3, 5, 6, 40, 41)]","[(3, 4, 11, 12, 14, 15, 19, 20, 22, 23)]","[(6, 5, 3, 2, 41, 40, 42, 1, 0)]",['-'],1,0,1,1,-3.504303911240076,1.8265467344922859,1.4358003020319798,200.56172890153857,353.07903190479055,7.715492881428745,5.288831893087986,-6.658048881244477,-5.113410025432525,0.10551735013723373,0.00016749983478803188,0.6747590899467468,1.2636184692382812e-05,0.3310607671737671,0.9977389159612358,0.9998165083670756,0.9791105389595032,0.998156726360321,0.04256836697459221,0.014184349216520786,0.0007428358658216894,0.8444437384605408,92.668813824631,0.1338651430499846,9.51144800935799,1.2679955974093104e-09,0.9999980926513672,0.346135675907135,0.9986862540245056,0.0022112454753369093,0.9999699592590332,1.5843468030574126e-12,3.6499788080845974e-08,1.8844451687982655e-06,1.5227156836772338e-05,0.9999982118606567,1.05484688963919e-20,0.9999747276306152,1.2852796160700564e-08,4.173561483838301,3.57377373740828,0.8787741786862758,3.3688006814369875,4.646084674451136,3.927628151633776,0.055534571409225464,0.668082058429718,0.5534000396728516,0.6099099516868591,0.7005556225776672,0.9325823187828064,0.9774253964424133,0.0689748227596283,7.86647547101893e-07,0.8726884126663208,0.9717716574668884,0.8468834161758423,0.1006062775850296,0.7337203621864319,0.04291814565658569,0.5949755311012268,0.9964459538459778,0.3649885654449463,0.9860931038856506,0.9871013164520264,0.0029283033218234777,0.00019412391702644527,0.0002556474064476788,0.04126519337296486,0.017472412437200546,0.00010893045691773295,0.004317417275160551,0.0013236160157248378,4.403670027386397e-05,3.228408900213253e-07,0.7814435362815857,6.830851361883106e-06," ","[(3,)]",['-'],['-'],['-'],"[(4, 3, 2, 41, 42, 40, 6, 5), (12, 11, 10, 9, 8, 7, 16, 14, 13), (4, 3, 2, 1, 0, 41, 40, 6, 5), (3,), (3,), (6, 7, 8, 9), (3, 2, 1, 41, 42, 40, 6, 5), (5, 3, 4, 2, 41, 42, 40, 6), (3, 4, 2, 1, 0, 41, 40, 6, 5)]","[(36, 35, 27), (6, 7)]","[(4, 3, 2, 41, 40, 6, 5)]",['-'],0.839,0.051,0.353,0.638,0.333,0.477,0.098 O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O,782.06,679.3699347458787,1.1511548568785765,22,13,385.24,0,331,0,22,0,50,0.0,5,1,0.042,6.888,0.176,181.5,1.404,"[(19, 18, 17, 16, 24, 22, 20, 21), (2, 1, 0), (27, 26, 25, 44, 42, 41, 40, 46, 45, 30, 28)]","[(18, 19, 20, 21, 22, 23, 26, 27, 28, 29), (30,)]","[(16, 17, 18, 20, 22, 24, 23, 21)]","[(16, 17, 18, 20, 22, 24, 23, 21)]",1,0,1,1,-2.791031812342664,-1.2648018619036798,-0.9838585256375056,461.7708018146296,620.0350737152739,5.9661196184361485,-0.2580237027413519,-6.749332086685461,-4.985315020912134,0.9999610185623169,1.1237611952097382e-09,0.7346681356430054,0.004994332790374756,0.2684568762779236,0.9884346025064588,0.9824519455432892,0.9992806315422058,0.9912477135658264,0.024176839739084244,0.0007170102908276021,1.9603388864197768e-05,0.9993032217025757,82.33428790627909,-0.08228754467372897,14.437028443261104,0.0007102848030626774,1.9555984920316405e-07,9.929247007933739e-11,6.113032996468704e-11,0.012709585949778557,0.4092191159725189,2.3066926146952937e-09,1.9472871315429074e-07,0.0001069555728463456,3.7345751465869066e-16,0.30719661712646484,8.646983638887959e-24,0.9993767142295837,0.06497672200202942,3.6327942604905843,4.819100068816308,0.6611938487014206,3.3481618647440103,4.6391439890237915,4.377987867387292,0.0037170087452977896,0.3462081253528595,0.9999362230300903,0.9822214245796204,0.2853085994720459,0.9497107267379761,0.9999998807907104,0.652899980545044,6.25337042947649e-06,0.9014073014259338,0.012643556110560894,0.8591017723083496,3.848182313959114e-05,0.9813665151596069,0.14837439358234406,0.3414025604724884,0.999991774559021,0.034925878047943115,0.9918528199195862,0.28294607996940613,0.7192877531051636,0.022202424705028534,0.00398690439760685,0.007519685663282871,0.41820088028907776,0.00723053514957428,9.767124720383435e-05,0.20312997698783875,0.0007281183497980237,0.46700266003608704,0.9381818175315857,0.37601253390312195," ","[(4, 5, 6), (18,)]","[(34, 0), (24,)]","[(18, 19, 20, 21, 22, 23)]",['-'],"[(6,), (19, 18, 20, 21, 22, 24, 16, 17), (19, 18, 20, 22, 23, 24, 16, 17), (18,), (19, 18, 20, 21), (23, 22, 24, 25, 26, 27), (17, 18, 19, 20, 21, 22, 24, 16), (17, 18, 19, 20, 21, 22, 24, 16), (17, 18, 19, 20, 22, 23, 24, 16)]","[(4,), (7, 6, 8)]","[(19, 18, 20, 21, 22, 24, 16, 17), (33, 32, 34, 46, 45, 44, 25, 26, 28, 30, 31), (27, 26, 25, 44, 45, 46, 34, 35, 36, 37, 38, 40, 30, 28), (19, 18, 17, 16, 24, 22, 20)]","[(24,), (24,), (34, 0), (24,), (28,)]",0.932,0.027,0.051,0.662,0.251,0.877,0.97 O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,1700.17,1527.8223693946318,1.1128060657166956,46,25,777.98,31,331,6,46,0,76,0.40789473684210525,5,0,0.02,6.542,0.079,274.732,0.379,"[(13, 12, 11, 10, 29, 16, 14, 15), (15, 14, 12, 11, 10, 8, 9), (13, 12, 11, 10, 29, 16, 14)]","[(12, 13, 14, 15, 22, 23, 24, 25, 26, 27)]","[(10, 29, 16, 14, 12, 11, 13, 15)]","[(10, 29, 16, 14, 12, 11, 13, 15)]",1,0,1,1,-4.62400707559332,-0.39693516508939464,1.0338732334356755,606.5730575661356,780.95996292161,4.997985790861307,-5.160780974779172,-9.695388855312078,-4.402875326417226,1.0,1.877854060694517e-06,1.6753216869336285e-10,0.0,0.9999999999307962,0.9999999994864155,0.9999999999969329,0.10390134155750275,0.03076835349202156,0.9986063838005066,0.0002793536405079067,2.048416834036517e-16,1.0,83.56051183548321,-0.04388320524219545,6.043214147268761,1.0992321541512487e-23,1.700901581346047e-30,2.782410794296924e-18,0.0,0.9986973404884338,0.0,4.616143275989847e-31,0.0,1.0,0.0,1.0,0.0,1.0,8.42501685838215e-05,4.852732506675237,7.6302586468036075,-0.8128017441913511,4.14843507823918,4.88360302634407,5.131047157433769,0.0013779812725260854,0.9994021654129028,0.9998787641525269,0.3004237711429596,0.0007670021732337773,0.4379717707633972,1.0,0.0002151191874872893,3.1695387980867906e-10,0.8065547347068787,1.457506550650578e-05,0.00020309962565079331,3.6875215134548646e-15,0.9999991655349731,6.204921576546951e-10,2.3600659204703334e-09,0.9999890327453613,4.5730892850315286e-08,1.0,0.08036646991968155,0.9414476156234741,1.7298069678872707e-06,8.15052553662099e-05,3.186841922797612e-06,9.61412806645967e-05,5.463239358505234e-05,1.7477808089694236e-09,0.9997614026069641,2.168679458236511e-07,0.5176829695701599,1.0,0.9999998807907104," ","[(4, 5, 6), (12,)]",['-'],"[(22, 23, 24, 25, 26, 27)]",['-'],"[(16, 17, 18, 19, 20, 14, 12, 11, 10, 29), (6,), (13, 12, 14, 15, 16, 29, 10, 11), (23, 22, 24, 26, 27, 28, 20, 21), (12,), (13, 12, 14, 15), (11, 12, 13, 14, 15, 16, 29, 10), (20, 18, 19, 17, 16), (11, 12, 13, 14, 15, 16, 29, 10), (21, 22, 23, 24, 26, 27, 28, 20)]","[(4,)]","[(13, 12, 14, 15, 16, 29, 10, 11), (1, 2, 3, 4, 5, 6, 30, 31, 32), (56, 55, 54, 30, 6, 5, 4, 3, 2, 1), (13, 12, 11, 10, 29, 16, 14)]",['-'],1.0,0.252,0.503,0.667,0.824,1.0,0.724 O=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3,952.08,827.9271302793658,1.1499562765611289,27,14,450.25,3,331,6,27,0,59,0.05084745762711865,7,1,0.049,7.567,0.22,218.4,1.516,"[(12, 11, 10, 9, 17, 15, 13, 14), (45, 44, 1, 0, 2, 3), (2, 1, 0), (44, 45, 46, 47, 48), (63, 62, 60, 59, 58, 56, 57), (61, 60, 59, 58, 66, 64, 62)]","[(11, 12, 13, 14, 15, 16, 21, 22, 23, 24), (52, 51, 53, 48)]","[(9, 10, 11, 13, 15, 17, 16, 14), (36, 35, 42, 41, 39, 37, 40, 50, 48)]","[(9, 10, 11, 13, 15, 17, 16, 14)]",1,0,1,1,-3.75129919482812,-1.2691247751948125,-1.2005563770367185,480.25304662155384,654.2288862139427,6.614306117387105,-0.2674880492126981,-6.819021872560436,-4.979146451055883,1.0,2.9304704496357914e-11,0.010908006690442562,0.21752721071243286,0.9070491418242455,0.9891483373939991,0.9999045190052129,0.003377739107236266,0.7373589873313904,0.004552603233605623,5.21005094924476e-05,1.4807724824095203e-07,1.0,72.80635670784996,0.02738828472177863,21.1008874512228,3.1896895454091743e-15,2.9585145097654753e-13,3.367411330248288e-14,4.674638781229331e-16,7.775616541039199e-05,0.053431179374456406,3.0955825632816306e-19,4.592787128799951e-14,0.0034478451125323772,3.599241251532739e-16,0.0009090148378163576,7.0180492207369e-32,0.9987657070159912,0.0015198998153209686,2.6305063017711237,5.908851992703653,-0.12971240455244293,3.0923222934004144,4.032191239309169,4.136726717453794,0.0015794249484315515,0.8587000370025635,0.9991273283958435,0.9898099899291992,0.11529380083084106,0.9597848653793335,1.0,0.5045832991600037,2.904830154193405e-09,0.1212141141295433,0.00021554232807829976,0.4789089262485504,2.419525662844535e-05,0.9997643828392029,0.004636101424694061,0.35267606377601624,0.9999997615814209,0.003417519386857748,0.9999274015426636,0.3579708933830261,0.1382020115852356,0.0002824842813424766,0.0008362261578440666,0.0031375414691865444,0.004042888060212135,0.00016246942686848342,1.1202690757272649e-06,0.9231380224227905,0.0001308698410866782,0.14253117144107819,0.7226338386535645,0.9533548951148987," ","[(4, 67, 54), (45, 46, 47, 48), (11,)]","[(46, 47, 45, 44), (42, 0)]","[(11, 12, 13, 14, 15, 16)]",['-'],"[(51, 52, 53, 48, 43), (54,), (44, 45, 46, 47, 48), (12, 11, 13, 14, 15, 17, 9, 10), (12, 11, 13, 15, 16, 17, 9, 10), (38, 37, 39, 41, 50, 48, 42, 35, 36), (40, 39, 41, 50, 48, 42, 35, 36, 37), (11,), (12, 11, 13, 14), (16, 15, 17, 18, 25, 26), (42,), (44, 43, 1, 45, 46, 47), (44, 43, 45, 46, 48, 47), (10, 11, 12, 13, 14, 15, 17, 9), (10, 11, 12, 13, 14, 15, 17, 9), (10, 11, 12, 13, 15, 16, 17, 9)]","[(45, 44, 1, 0, 2, 3), (44, 45, 46, 47, 48), (4,), (49, 48, 46), (42, 43), (44,)]","[(12, 11, 13, 14, 15, 17, 9, 10), (1, 2, 3, 4, 67, 54, 31, 32, 33), (27, 29, 30, 31, 54, 67, 4, 3, 2, 1), (44, 45, 46), (12, 11, 10, 9, 17, 18, 19, 20, 21, 22, 23, 25, 15, 13), (12, 11, 10, 9, 17, 15, 13)]","[(42,), (42,), (42, 0), (44, 45, 46, 47, 48)]",0.95,0.013,0.559,0.665,0.626,0.999,0.682 O=C(O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C1C(O)C(=O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3,954.1,836.4835892271075,1.1406081509400172,27,13,447.09,5,331,6,27,0,57,0.08771929824561403,8,1,0.055,7.298,0.244,194.471,1.489,"[(17, 16, 15, 14, 22, 20, 18, 19), (7, 5, 6), (63, 62, 60, 59, 58, 56, 57), (61, 60, 59, 58, 66, 64, 62)]","[(16, 17, 18, 19, 20, 21, 26, 27, 28, 29)]","[(14, 15, 16, 18, 20, 22, 21, 19)]","[(14, 15, 16, 18, 20, 22, 21, 19)]",1,0,1,1,-3.1555749244450384,-2.125940608257744,-2.1487770443726295,481.4559726487006,668.5396027764857,4.471763862356072,-0.20063129570926908,-7.545747076077884,-4.850092119069234,1.0,1.58868025072062e-12,0.0018114574486389756,0.02705693244934082,0.8420607298612595,0.8447492867708206,0.9989825760712847,0.0009144603391177952,0.7869995832443237,7.85080119385384e-05,1.2012202205369249e-05,1.2862384934919646e-08,1.0,60.07185803797526,-0.20431467434544434,24.373251190295214,4.404538291437419e-15,6.437078498729279e-17,8.678407086502963e-17,7.428608194390925e-19,5.56750237592496e-05,0.3216974437236786,9.742880670506832e-19,9.095626134865073e-16,0.001341722789220512,1.0504286904926809e-22,9.634348430154205e-08,9.758838387801472e-34,0.988781750202179,0.04550881311297417,1.7039000447221349,5.327789315199082,-0.17970511595438543,2.9002817588819663,3.882000462640497,4.103484756875956,0.0004074486205354333,0.6924279928207397,0.9999746084213257,0.8240048289299011,0.030878935009241104,0.7888609170913696,1.0,0.20648659765720367,2.0551098600662954e-07,0.14334151148796082,9.19750309549272e-05,0.44738927483558655,9.18965906748781e-06,0.9999431371688843,0.0017870246665552258,0.279244989156723,0.9999991655349731,0.00034572783624753356,0.999832034111023,0.04562780633568764,0.013707336038351059,1.6570093066547997e-05,8.702988452569116e-06,0.00029433940653689206,0.00011207037459826097,1.7479773077866412e-06,2.9067194873277913e-07,0.9841490387916565,6.2562453422287945e-06,0.0009331933106295764,0.19066071510314941,0.8358827233314514," ","[(9, 67, 54), (16,)]","[(47, 0)]","[(16, 17, 18, 19, 20, 21)]",['-'],"[(54,), (17, 16, 18, 19, 20, 22, 14, 15), (17, 16, 18, 20, 21, 22, 14, 15), (16,), (17, 16, 18, 19), (21, 20, 22, 23, 30, 31), (15, 16, 17, 18, 19, 20, 22, 14), (49, 51, 52, 53, 46), (15, 16, 17, 18, 19, 20, 22, 14), (15, 16, 17, 18, 20, 21, 22, 14)]","[(9,), (50, 49, 48), (47, 48), (4, 5, 6, 7, 8)]","[(17, 16, 18, 19, 20, 22, 14, 15), (5, 7, 8, 9, 67, 54, 36, 37, 38), (32, 34, 35, 36, 54, 67, 9, 8, 7, 5), (17, 16, 15, 14, 22, 23, 24, 25, 26, 27, 28, 30, 20, 18), (17, 16, 15, 14, 22, 20, 18)]","[(47,), (47,), (47, 0)]",0.958,0.0,0.405,0.666,0.507,0.983,0.515 O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O,1084.07,945.074495066646,1.1470735964825207,30,17,518.76,0,331,0,30,0,71,0.0,5,1,0.034,7.422,0.125,244.889,0.903,"[(11, 10, 9, 8, 16, 14, 12, 13), (2, 1, 0), (19, 18, 17, 36, 34, 33, 32, 38, 37, 22, 20)]","[(10, 11, 12, 13, 14, 15, 18, 19, 20, 21), (22,)]","[(8, 9, 10, 12, 14, 16, 15, 13)]","[(8, 9, 10, 12, 14, 16, 15, 13)]",1,0,1,1,-3.1098325325194183,-1.9403458234810143,-0.8445405528824415,633.7266955960869,783.5828878054579,6.55949942706175,-3.293265675629206,-7.107163982813775,-5.038929826624368,0.9999998807907104,6.82785555525256e-12,0.1280192732810974,0.001559436321258545,0.19793814420700073,0.9744958318769932,0.9883563108742237,0.9955984354019165,0.9518216848373413,0.008182869292795658,6.577921885764226e-05,5.727835095115097e-09,0.9999983310699463,86.33683666554302,-0.0927425246764349,10.442694477165258,5.39706661584205e-07,3.904741981142212e-12,1.3422256876912883e-14,2.960619702159175e-17,0.2059902399778366,0.0003766222798731178,1.6527756853079137e-16,1.00806712424132e-13,0.0028479548636823893,3.8672588480748385e-24,0.13519667088985443,0.0,0.9999896287918091,0.03902677074074745,5.10013991794541,5.948571490966652,0.3173915878920752,3.443548682687619,4.5305710842403615,4.485411740002084,0.0015242572408169508,0.728180468082428,0.9999974966049194,0.9968665242195129,0.32091599702835083,0.9929231405258179,1.0,0.6042866706848145,1.5573664313706104e-06,0.9534115791320801,0.005374383181333542,0.8216079473495483,4.4937488041796314e-07,0.9986396431922913,0.024095721542835236,0.0846211314201355,1.0,0.0043367985635995865,0.9999966621398926,0.33033692836761475,0.805339515209198,0.007829848676919937,0.0002744476078078151,0.013019545935094357,0.08917751908302307,0.00045830110320821404,1.1901901416422334e-05,0.5892476439476013,0.0017225942574441433,0.7059033513069153,0.9973857998847961,0.9145779609680176," ","[(52, 53, 54), (10,)]","[(26, 0), (16,)]","[(10, 11, 12, 13, 14, 15)]",['-'],"[(54,), (11, 10, 12, 13, 14, 16, 8, 9), (11, 10, 12, 14, 15, 16, 8, 9), (10,), (11, 10, 12, 13), (15, 14, 16, 17, 18, 19), (9, 10, 11, 12, 13, 14, 16, 8), (9, 10, 11, 12, 13, 14, 16, 8), (9, 10, 11, 12, 14, 15, 16, 8)]","[(52,), (55, 54, 56)]","[(11, 10, 12, 13, 14, 16, 8, 9), (25, 24, 26, 38, 37, 36, 17, 18, 20, 22, 23), (6, 5, 4, 52, 53, 54, 56, 57, 58), (1, 2, 3, 4, 52, 53, 54, 56, 57, 58), (19, 18, 17, 36, 37, 38, 26, 27, 28, 29, 30, 32, 22, 20), (11, 10, 9, 8, 16, 14, 12)]","[(16,), (16,), (26, 0), (16,), (20,)]",0.998,0.027,0.016,0.666,0.519,0.97,0.998 O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1,634.08,559.352343007108,1.1335967533293099,18,11,310.66,3,331,22,18,0,35,0.08571428571428572,5,1,0.098,5.836,0.222,124.455,1.576,"[(13, 12, 11, 10, 18, 16, 14, 15), (7, 8, 9), (41, 40, 38, 37, 36, 1, 0), (39, 38, 37, 36, 44, 42, 40)]","[(12, 13, 14, 15, 16, 17, 22, 23, 24, 25)]","[(10, 11, 12, 14, 16, 18, 17, 15)]","[(10, 11, 12, 14, 16, 18, 17, 15)]",1,0,1,1,-2.2943469679008848,-0.3199727690877454,-0.4235328186882512,319.44784866976596,503.359927135044,6.466639714184391,1.4450637531822643,-7.201678732881532,-4.779261313450443,0.9999943971633911,1.1639362362814154e-08,0.0014660813612863421,0.017318010330200195,0.9189541861414909,0.9798235818743706,0.9703985191881657,0.19829100370407104,0.09836039692163467,0.007998498156666756,8.84530982148135e-06,3.539648787409533e-07,0.9999973773956299,67.00337988773003,-0.17252993351929805,26.438627919580753,2.4105293761067514e-08,1.288521915034091e-12,4.5451083868774944e-11,1.914072876975717e-14,0.0009265945409424603,5.305812456057879e-10,7.687464553818302e-11,7.63709622435156e-20,0.004680684767663479,7.519889896054951e-15,1.0,3.204937923092779e-36,0.9999006986618042,0.03271786496043205,4.018132631226916,4.333458575300966,0.2788518673429905,3.1359033155784957,4.0618571289495895,3.992296468770689,0.00371317146345973,0.8946574330329895,0.999607503414154,0.9964501857757568,0.0809033066034317,0.777293860912323,1.0,0.6185465455055237,0.00025370801449753344,0.9736905694007874,0.012074483558535576,0.43391814827919006,0.00014292557898443192,0.995201826095581,0.016938654705882072,0.27901366353034973,0.9999945163726807,0.002883026609197259,0.9999945163726807,0.3508811295032501,0.45100104808807373,0.00674173841252923,0.05752979964017868,0.05894405022263527,0.18979988992214203,0.15849977731704712,0.0002077859826385975,0.48095762729644775,0.016165783628821373,0.5184890627861023,0.9873741269111633,0.9914583563804626," ","[(3, 4, 5), (12,)]",['-'],"[(12, 13, 14, 15, 16, 17)]",['-'],"[(3,), (13, 12, 14, 15, 16, 18, 10, 11), (13, 12, 14, 16, 17, 18, 10, 11), (12,), (13, 12, 14, 15), (17, 16, 18, 19, 26, 27), (11, 12, 13, 14, 15, 16, 18, 10), (11, 12, 13, 14, 15, 16, 18, 10), (11, 12, 13, 14, 16, 17, 18, 10)]","[(3,), (33, 32, 31)]","[(13, 12, 14, 15, 16, 18, 10, 11), (28, 30, 31, 32, 3, 4, 5, 6, 7, 8), (13, 12, 11, 10, 18, 19, 20, 21, 22, 23, 24, 26, 16, 14), (13, 12, 11, 10, 18, 16, 14)]",['-'],0.934,0.084,0.412,0.62,0.432,0.966,0.982 Cc1cc(=O)oc2cc(O)c(O)cc12,192.04,186.3820063580844,1.0303569735752562,4,2,70.67,0,331,10,4,0,12,0.0,0,0,0.49,2.202,0.1,12.0,0.619,"[(9, 8, 7, 6, 13, 12, 10, 11), (5, 3, 4), (9, 8, 7, 6, 5, 3, 2, 1, 13, 12, 10)]",['-'],"[(6, 13, 12, 10, 8, 7, 9, 11)]","[(6, 13, 12, 10, 8, 7, 9, 11)]",0,0,0,1,-3.25152997607027,1.2331049441986885,1.1133766170570103,256.2174227446635,335.88290840860816,7.2822439005525545,2.539911479551645,-4.633012473955511,-4.717097475027363,0.7143632769584656,0.004098198842257261,0.12819622457027435,0.03512406349182129,0.816733181476593,0.8321945071220398,0.8847927674651146,0.8001867532730103,0.9812719225883484,0.4004812240600586,0.5183122158050537,0.003951813094317913,0.966799259185791,72.0572699653277,-0.5842511850907735,24.609370894277557,0.7705289125442505,0.9803748726844788,0.00039597926661372185,0.04721533879637718,0.0008612492820248008,0.8446622490882874,0.0001911030412884429,0.4166499972343445,0.0001390621910104528,0.3397617042064667,0.01831834204494953,6.9056914071552455e-06,0.1485132873058319,0.3949403464794159,12.201402723080555,1.6620422115157711,0.6878775612062293,3.347897812832693,4.48200597969726,4.019356795062895,0.08836781233549118,0.4796399474143982,0.685197651386261,0.5973973274230957,0.45677411556243896,0.6600737571716309,0.7476755380630493,0.7178005576133728,0.8457410931587219,0.9959057569503784,0.5983839631080627,0.42343318462371826,0.07140473276376724,0.22303132712841034,0.12903183698654175,0.062266215682029724,0.8739632964134216,0.02782825008034706,0.26351338624954224,0.24261021614074707,0.7405516505241394,0.6933050751686096,0.07156817615032196,0.1481812745332718,0.28986209630966187,0.21114826202392578,0.050199057906866074,0.6206833124160767,0.19599613547325134,0.452106773853302,0.18634657561779022,0.4723660945892334," ","[(8,)]",['-'],['-'],['-'],"[(9, 8, 10, 11, 12, 13, 6, 7), (8,), (9, 8, 10, 11), (7, 8, 9, 10, 11, 12, 13, 6), (7, 8, 9, 10, 11, 12, 13, 6)]",['-'],"[(9, 8, 10, 11, 12, 13, 6, 7), (4, 3, 2, 1, 13, 12, 10, 8, 7, 6, 5), (9, 8, 7, 6, 13, 12, 10)]","[(7,)]",0.722,0.149,0.997,0.346,0.891,0.948,0.258 Cc1cc(=O)oc2cc(O)ccc12,176.05,177.59177940659384,0.9913184078016136,3,1,50.44,0,331,10,3,0,12,0.0,0,0,0.623,1.964,0.1,11.0,0.431,"[(5, 3, 4), (9, 8, 7, 6, 5, 3, 2, 1, 12, 11, 10)]",['-'],['-'],['-'],0,0,0,1,-3.4225861929076915,1.7761355582035891,1.7772195025365165,220.46742756123382,320.3200379250721,7.821987400954245,3.2576763666067126,-4.614966770225886,-4.6704450111353655,0.34346479177474976,0.03191062808036804,0.8057973384857178,0.024725377559661865,0.6769201457500458,0.723808765411377,0.8379910588264465,0.23403768241405487,0.6594341397285461,0.6605759859085083,0.6920787692070007,0.03246050328016281,0.84026700258255,88.92141281894833,-0.5743272997280928,10.060692466568707,0.5420176982879639,0.9895362854003906,0.0011622660094872117,0.5566272139549255,0.014996945858001709,0.916386067867279,0.004375688266009092,0.7269186973571777,0.00010137121716979891,0.9821939468383789,0.0008121050195768476,0.0019317497499287128,0.2631083130836487,0.16016937792301178,4.862944876245472,1.5396404074294952,0.651512873304757,3.1136018974061326,4.288074191091314,3.613856048293872,0.10294952243566513,0.41346630454063416,0.5871443152427673,0.6023759245872498,0.4736272990703583,0.6827397346496582,0.3886036276817322,0.8354930877685547,0.8888312578201294,0.9970055222511292,0.6918854713439941,0.4326062798500061,0.22871576249599457,0.09620513021945953,0.14744794368743896,0.07128483802080154,0.8866861462593079,0.0472901277244091,0.08295939117670059,0.4260327219963074,0.6722715497016907,0.6411693692207336,0.056423481553792953,0.059376027435064316,0.7223584651947021,0.1879553645849228,0.06795167922973633,0.6698498129844666,0.3521484136581421,0.2586176097393036,0.5043210387229919,0.8435046076774597," ",['-'],['-'],['-'],['-'],['-'],['-'],"[(4, 3, 2, 1, 12, 11, 10, 8, 7, 6, 5), (9, 8, 7, 6, 12, 11, 10)]","[(7,)]",0.411,0.226,0.988,0.409,0.877,0.902,0.083 Cc1cc(=O)oc2c(O)c(O)ccc12,192.04,186.3820063580844,1.0303569735752562,4,2,70.67,0,331,10,4,0,12,0.0,0,0,0.49,2.261,0.1,12.0,0.889,"[(8, 7, 6, 13, 12, 11, 9, 10), (5, 3, 4), (10, 9, 7, 6, 5, 3, 2, 1, 13, 12, 11)]",['-'],"[(12, 13, 6, 7, 9, 11, 10, 8)]","[(12, 13, 6, 7, 9, 11, 10, 8)]",0,0,0,1,-3.329064199263453,1.3066314219920727,1.234594407029104,253.02306362551627,331.6656208496232,7.272086449880777,2.4294039074882763,-4.789586208322627,-4.759313672602097,0.7114608883857727,0.014888967387378216,0.09991278499364853,0.20032745599746704,0.8506364524364471,0.8536504209041595,0.8816922828555107,0.7938446402549744,0.953326404094696,0.22297072410583496,0.33071085810661316,0.019554609432816505,0.8582655191421509,81.96560267357492,-0.5111730840802985,15.454917825540418,0.9940611720085144,0.993362307548523,0.0011945200385525823,0.0024296713527292013,0.0014562224969267845,0.9310864806175232,0.02002565935254097,0.1662357598543167,0.00015008292393758893,0.050410106778144836,0.07705607265233994,0.0007931835716590285,0.011498345993459225,0.3255588710308075,11.854364394212165,1.589779528073614,0.6669148510091851,3.3957627407215036,4.551052399873403,4.198865688218556,0.050551678985357285,0.3953758478164673,0.6612380743026733,0.6123914122581482,0.421461284160614,0.5798664093017578,0.7485079765319824,0.686616837978363,0.9121329188346863,0.9965967535972595,0.6555213332176208,0.3913058340549469,0.05000283196568489,0.18343764543533325,0.1263073831796646,0.05805065855383873,0.8532504439353943,0.034402236342430115,0.1808236688375473,0.21807532012462616,0.900137186050415,0.5836398005485535,0.08955593407154083,0.3426395058631897,0.2980632781982422,0.4420021176338196,0.10516435652971268,0.7926764488220215,0.39155519008636475,0.59295654296875,0.31030794978141785,0.6041934490203857," ","[(7,)]",['-'],['-'],['-'],"[(8, 7, 9, 10, 11, 12, 13, 6), (7,), (8, 7, 9, 10), (6, 7, 8, 9, 10, 11, 12, 13), (6, 7, 8, 9, 10, 11, 12, 13)]",['-'],"[(8, 7, 9, 10, 11, 12, 13, 6), (4, 3, 2, 1, 13, 12, 11, 9, 7, 6, 5), (8, 7, 6, 13, 12, 11, 9)]","[(7,)]",0.717,0.065,0.995,0.357,0.876,0.918,0.339 O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1,254.06,256.3960966864038,0.9908887197714985,4,2,70.67,1,331,10,4,0,18,0.05555555555555555,0,1,0.517,2.062,0.0,16.0,0.632,"[(14, 13, 12, 11, 10, 17, 15, 16), (18, 1, 0), (14, 13, 15, 17, 18, 1, 2, 3, 10, 11, 12)]",['-'],"[(10, 11, 12, 13, 15, 17, 16, 14)]","[(10, 11, 12, 13, 15, 17, 16, 14)]",0,0,0,0,-3.981079166853153,2.77761397730396,2.6733084888605894,207.30143366956514,340.57924184134805,7.621037743669984,3.447909434549775,-4.811288110838677,-4.7177972555258485,0.7885454297065735,0.013197740539908409,0.009010715410113335,0.011614441871643066,0.399247407913208,0.3159930109977722,0.3155592083930969,0.35750019550323486,0.3510846197605133,0.0372268408536911,0.8231469392776489,0.005371704697608948,0.9847708344459534,98.78873627697824,-0.5974048261070611,0.8343388066361389,0.9999998807907104,0.9895793795585632,0.8177201747894287,0.002950966591015458,0.8036088943481445,0.9999337196350098,0.9251360297203064,0.6723219156265259,6.562842372659361e-06,0.02791483886539936,0.9359266757965088,0.0010353807592764497,0.9941658973693848,0.9478375911712646,12.085656885035807,1.1775308291099174,1.2286406809387507,4.216648913941908,5.081973455533244,4.79144457171521,0.11064692586660385,0.5061679482460022,0.8549486398696899,0.549098014831543,0.42137590050697327,0.6128223538398743,0.722297191619873,0.6565132737159729,0.2673899531364441,0.9813001751899719,0.5607029795646667,0.4937807321548462,0.10626822710037231,0.26439523696899414,0.1522933840751648,0.1404428780078888,0.9061655402183533,0.032537948340177536,0.29338565468788147,0.29557472467422485,0.823805570602417,0.2886539101600647,0.12382955104112625,0.3005741536617279,0.532622218132019,0.3179887533187866,0.16078071296215057,0.7579306364059448,0.08621721714735031,0.5028017163276672,0.7366690635681152,0.29194343090057373," ","[(13,)]",['-'],['-'],['-'],"[(14, 13, 15, 16, 17, 10, 11, 12), (13,), (14, 13, 15, 16), (12, 13, 14, 15, 16, 17, 10, 11), (12, 13, 14, 15, 16, 17, 10, 11)]",['-'],"[(14, 13, 15, 16, 17, 10, 11, 12), (0, 1, 2, 3, 10, 11, 12, 13, 15, 17, 18), (14, 13, 12, 11, 10, 17, 15)]","[(15,)]",0.763,0.158,0.974,0.498,0.895,0.898,0.791 O=c1ccc2ccc(O)c(O)c2o1,178.03,169.08602113422702,1.052896027748343,4,2,70.67,0,331,10,4,0,12,0.0,0,0,0.469,2.357,0.0,11.0,1.512,"[(8, 7, 6, 5, 4, 11, 9, 10), (12, 1, 0), (8, 7, 9, 11, 12, 1, 2, 3, 4, 5, 6)]",['-'],"[(4, 5, 6, 7, 9, 11, 10, 8)]","[(4, 5, 6, 7, 9, 11, 10, 8)]",0,0,0,1,-2.995971379278821,0.974268437064123,0.7722501404073614,266.3063975345366,328.5787645892789,6.908388215671041,2.263856689116067,-4.917139848887576,-4.736920249427095,0.8361729979515076,0.00031848225626163185,0.0004282110894564539,0.012134730815887451,0.9663345217704773,0.9342393353581429,0.7568748295307159,0.8351190686225891,0.9943314790725708,7.672367064515129e-05,0.28641363978385925,0.0036374744959175587,0.9898051023483276,78.77028587963963,-0.45015017492128373,17.965796194960546,0.9905948638916016,0.005347015336155891,0.010484252125024796,0.0012983351480215788,0.012563392519950867,0.9887312054634094,0.08551768958568573,0.17655903100967407,0.02776651456952095,0.010098673403263092,0.34891605377197266,0.0060119046829640865,0.15474703907966614,0.6568690538406372,13.611026050373642,1.3751974732046068,0.7372234578854446,3.4594157212477006,4.379470087259778,4.0479577157386215,0.048614855855703354,0.3816561698913574,0.7789741158485413,0.6356117129325867,0.436048686504364,0.5590565800666809,0.7277975678443909,0.6897870302200317,0.8687196373939514,0.9958499670028687,0.6792770028114319,0.3835935890674591,0.05150444433093071,0.1697721779346466,0.1143360361456871,0.0641135647892952,0.9216541647911072,0.034485526382923126,0.17072618007659912,0.19847190380096436,0.8997613191604614,0.32432976365089417,0.2189525067806244,0.37605729699134827,0.34417563676834106,0.6716893315315247,0.29830390214920044,0.9145852327346802,0.31753304600715637,0.7773776054382324,0.7170812487602234,0.6474153995513916," ","[(7,)]",['-'],['-'],['-'],"[(8, 7, 9, 10, 11, 4, 5, 6), (7,), (8, 7, 9, 10), (6, 7, 8, 9, 10, 11, 4, 5), (6, 7, 8, 9, 10, 11, 4, 5)]",['-'],"[(8, 7, 9, 10, 11, 4, 5, 6), (0, 1, 2, 3, 4, 5, 6, 7, 9, 11, 12), (8, 7, 6, 5, 4, 11, 9)]","[(9,)]",0.756,0.199,0.984,0.08,0.975,0.899,0.811 O=c1ccc2cc(O)c(O)cc2o1,178.03,169.08602113422702,1.052896027748343,4,2,70.67,0,331,10,4,0,12,0.0,0,0,0.469,2.18,0.0,11.0,1.028,"[(7, 6, 5, 4, 11, 10, 8, 9), (12, 1, 0), (7, 6, 5, 4, 3, 2, 1, 12, 11, 10, 8)]",['-'],"[(4, 11, 10, 8, 6, 5, 7, 9)]","[(4, 11, 10, 8, 6, 5, 7, 9)]",0,0,0,1,-2.8354698070445434,0.8908284581991854,0.6430499414312283,268.18931078264467,331.21601749220935,7.1857984205385055,2.746137101661949,-4.787309991193448,-4.7281003980607,0.7907180786132812,0.0001673575898166746,0.0006259337533265352,0.0013962388038635254,0.9010880216956139,0.7746802568435669,0.5475134253501892,0.8644852042198181,0.9973020553588867,0.00029959718813188374,0.4135151207447052,0.0007694817613810301,0.9977490305900574,59.240278074140264,-0.3047138442851164,36.17065251900815,0.4526841342449188,0.03005947172641754,0.00021441065473482013,0.38030123710632324,0.0024663975927978754,0.7470641732215881,5.259516910882667e-06,0.10934841632843018,0.2559187710285187,0.11804921925067902,0.21042737364768982,0.00020795545424334705,0.893438458442688,0.5259548425674438,12.915764480287239,1.4566108236480209,0.7294732329181435,3.4146149677539483,4.203268354159477,3.8324079265372615,0.08773285895586014,0.4801161587238312,0.7655260562896729,0.6142144203186035,0.4652542769908905,0.6311270594596863,0.7292373776435852,0.7085902094841003,0.7830896377563477,0.9949380159378052,0.5640683770179749,0.40198415517807007,0.06032972410321236,0.21214917302131653,0.106425441801548,0.0582834929227829,0.9419015049934387,0.025325724855065346,0.2656511664390564,0.23614630103111267,0.8592994213104248,0.5478176474571228,0.27498385310173035,0.21914958953857422,0.5375330448150635,0.5537776947021484,0.22246937453746796,0.8326703906059265,0.2072814702987671,0.6494084596633911,0.598092794418335,0.5487067699432373," ","[(6,)]",['-'],['-'],['-'],"[(7, 6, 8, 9, 10, 11, 4, 5), (6,), (7, 6, 8, 9), (5, 6, 7, 8, 9, 10, 11, 4), (5, 6, 7, 8, 9, 10, 11, 4)]",['-'],"[(7, 6, 8, 9, 10, 11, 4, 5), (0, 1, 2, 3, 4, 5, 6, 8, 10, 11, 12), (7, 6, 5, 4, 11, 10, 8)]","[(10,)]",0.776,0.308,0.996,0.292,0.979,0.949,0.602 COc1cc2ccc(=O)oc2cc1O,192.04,186.3820063580844,1.0303569735752562,4,1,59.67,1,331,10,4,0,12,0.08333333333333333,0,0,0.695,2.052,0.1,11.0,1.082,"[(13, 12, 11, 10, 4, 3, 2, 1), (9, 7, 8), (1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12)]",['-'],"[(10, 4, 3, 2, 12, 11, 13, 1, 0)]",['-'],0,0,0,1,-2.951076365197934,1.076488851352219,0.8589364077763588,213.04417696697539,308.0577138555846,6.340802089545957,2.566625086083154,-4.706725830083285,-4.574154494017072,0.28279682993888855,0.00856731366366148,0.0019421681063249707,0.0019064545631408691,0.6209610998630524,0.29554522037506104,0.2932482361793518,0.9320188760757446,0.998873770236969,0.0008652402902953327,0.936538815498352,0.0006430209614336491,0.9965971112251282,74.58491319623029,-0.4249645096429878,24.090402589512273,0.9913017749786377,0.5197885036468506,0.004052386153489351,0.9640019536018372,0.0006243036477826536,0.8684335947036743,0.0006984572974033654,0.11089660972356796,0.09190479665994644,0.8105984926223755,0.08779893815517426,0.3977377712726593,0.6866090893745422,0.42183658480644226,3.224208884382562,1.6436346362126883,0.5379164718244931,3.093601733898175,3.928449051997224,3.3982479733711446,0.10434085875749588,0.38894352316856384,0.7271509170532227,0.5870413780212402,0.49442335963249207,0.5661886930465698,0.2843307852745056,0.7879961133003235,0.7464677691459656,0.9899106621742249,0.712354302406311,0.42547735571861267,0.2637966573238373,0.12277194112539291,0.23358918726444244,0.1871301382780075,0.7925691604614258,0.07534243166446686,0.086825892329216,0.2856476902961731,0.8101502656936646,0.14737175405025482,0.023487120866775513,0.019263651221990585,0.25326523184776306,0.041494548320770264,0.020677313208580017,0.7229690551757812,0.12649382650852203,0.4649902284145355,0.43385031819343567,0.57300865650177," ",['-'],['-'],['-'],['-'],"[(13, 12, 2, 1, 0, 3, 4, 10, 11), (3,), (3, 2, 1, 12, 13, 11, 10, 4), (12, 13, 2, 1, 0, 3, 4, 10, 11)]",['-'],"[(8, 7, 6, 5, 4, 3, 2, 12, 11, 10, 9), (13, 12, 11, 10, 4, 3, 2)]","[(11,)]",0.568,0.327,0.996,0.527,0.914,0.926,0.447 CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12,304.09,296.5454537087256,1.0254414498584248,6,2,93.04,4,331,13,6,0,16,0.25,1,0,0.717,3.234,0.312,38.0,1.558,"[(16, 17, 18)]",['-'],['-'],['-'],0,0,0,0,-3.7674310704887723,1.7283263950367478,1.5663181409292273,212.13645075327406,307.6089373085611,7.985957568133799,5.212694857032284,-4.590214025342641,-4.594820591084646,0.7680028080940247,0.00021094799740239978,0.004234670661389828,0.0005370974540710449,0.7542774826288223,0.43790072202682495,0.4456897974014282,0.9939372539520264,0.9996600151062012,0.0013877882156521082,0.8521667718887329,0.0012859789421781898,0.9081140160560608,74.15585632053143,-0.12102097002922377,24.33380724185984,0.6249487400054932,0.14343155920505524,0.009433847852051258,0.5391473770141602,0.01829819194972515,0.97930908203125,0.0004084007814526558,0.08965606987476349,0.11241546273231506,0.0978914424777031,0.6367163062095642,4.802033072337508e-05,0.7903528213500977,0.04979586973786354,6.844140710656728,1.1025632462519896,0.33975278147613786,2.9628240109855155,4.353230779989941,3.6391655294655196,0.1249300166964531,0.27799105644226074,0.7647082805633545,0.7122132182121277,0.41018611192703247,0.747241199016571,0.3461555540561676,0.863552451133728,0.0004823039344046265,0.6269101500511169,0.4878603219985962,0.4398426115512848,0.16085967421531677,0.5186142921447754,0.2954009473323822,0.3333473801612854,0.9753554463386536,0.057451989501714706,0.10578112304210663,0.3648172616958618,0.34066644310951233,0.6080746650695801,0.0845293179154396,0.3423568308353424,0.5091893672943115,0.1828428953886032,0.06328358501195908,0.22940392792224884,0.048439670354127884,0.3777775168418884,0.8758770227432251,0.17087052762508392," ",['-'],"[(9,)]",['-'],['-'],['-'],"[(3, 1, 0)]","[(18, 17, 19, 20, 21, 8, 9, 13, 14, 15, 16), (11, 10, 9, 13, 12), (18, 17, 19, 20, 21, 8, 9, 10, 11, 12, 13, 14, 15, 16)]","[(9,), (9,), (9,), (14,)]",0.386,0.522,0.956,0.096,0.092,0.271,0.378 O=c1oc2cc(O)ccc2c2cc(O)c(O)cc12,244.04,233.23081213792148,1.0463454539432229,5,3,90.9,0,331,14,5,0,17,0.0,0,1,0.32,2.31,0.0,17.0,0.896,"[(13, 12, 11, 10, 17, 16, 14, 15), (2, 1, 0), (6, 5, 4, 3, 2, 1, 17, 10, 9, 8, 7)]",['-'],"[(10, 17, 16, 14, 12, 11, 13, 15)]","[(10, 17, 16, 14, 12, 11, 13, 15)]",0,0,0,0,-3.9344638437327077,1.7756709076166914,1.646210821043909,318.4457783103949,395.19485757770246,7.679652010769074,2.5918369383267152,-5.049672541188652,-4.7839371497186765,0.8270761966705322,9.201555803883821e-05,0.08059664070606232,0.0071413516998291016,0.9543351270258427,0.9390866830945015,0.9619718603789806,0.22180001437664032,0.15385229885578156,0.03217970207333565,0.27651962637901306,0.003384445793926716,0.9492907524108887,84.04387346281446,-0.3908887847461009,17.022355201450342,0.6346490979194641,0.21527281403541565,0.0021897691767662764,0.012803047895431519,0.7155377268791199,0.6218006014823914,9.987154044210911e-05,0.8046742081642151,0.36408621072769165,7.459989137714729e-05,0.27234315872192383,5.120220691878785e-08,0.9991446733474731,0.7277088165283203,10.096980391484134,1.4812679956621273,0.9638490963438784,3.763997764519915,4.496528746237012,4.074246599960348,0.08906889706850052,0.4770566523075104,0.7630836963653564,0.6578982472419739,0.4670211672782898,0.7149766683578491,0.8884242177009583,0.7451054453849792,0.3048505485057831,0.994228720664978,0.5262300372123718,0.5031094551086426,0.03344077989459038,0.27839192748069763,0.07895830273628235,0.03679525479674339,0.8677510023117065,0.026261920109391212,0.38403868675231934,0.45442789793014526,0.8723588585853577,0.7267539501190186,0.38717567920684814,0.5032919049263,0.8420389890670776,0.810678243637085,0.4613817632198334,0.9236699342727661,0.4426995813846588,0.6808643341064453,0.9432330131530762,0.8585937023162842," ","[(12,)]","[(3,)]",['-'],['-'],"[(13, 12, 14, 15, 16, 17, 10, 11), (12,), (13, 12, 14, 15), (11, 12, 13, 14, 15, 16, 17, 10), (11, 12, 13, 14, 15, 16, 17, 10)]",['-'],"[(13, 12, 14, 15, 16, 17, 10, 11), (0, 1, 17, 10, 9, 8, 7, 5, 4, 3, 2), (6, 5, 4, 3, 9, 10, 11, 12, 14, 15, 16, 17, 8, 7), (6, 5, 4, 3, 9, 8, 7)]","[(3,), (3,), (3,), (4,)]",0.83,0.348,0.979,0.504,0.835,0.964,0.835 OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,406.13,389.46361651088466,1.0427931718973538,9,7,160.07,5,331,6,9,0,19,0.2631578947368421,5,0,0.343,3.86,0.3,67.692,1.837,"[(11, 10, 9, 7, 6, 5, 13, 12), (8, 7, 9, 10, 12, 13, 6, 5), (5, 6, 7, 9, 10, 12, 13)]",['-'],"[(10, 12, 13, 6, 7, 9, 8, 5, 4)]",['-'],0,0,1,0,-3.2064187714980688,1.7226064003899606,1.4997427019551246,190.09964080856835,323.3252315347841,6.890839108716101,5.793551168769815,-6.3565287213458,-5.082101699340373,0.9691006541252136,1.5945162886055186e-05,0.01855337992310524,0.023292899131774902,0.7641236633062363,0.9589362032711506,0.9944752906449139,0.9984771609306335,0.9995958209037781,0.09766971319913864,0.017666006460785866,0.027314869686961174,0.024321509525179863,83.81087133454771,-0.02218462067807935,17.84514565476762,0.33435943722724915,0.0010138602228835225,0.00026459607761353254,2.58208706327423e-06,0.009409393183887005,0.004166905302554369,0.0008298327447846532,0.2536437213420868,0.04217882826924324,1.2378860674289172e-06,0.44490349292755127,2.6933719143862334e-10,0.9999707937240601,0.5544664859771729,2.667982229600457,3.026503986901048,0.6595768522851808,3.172853146720864,4.745134794189988,3.906315534314488,0.02315572462975979,0.2588033080101013,0.23379802703857422,0.7229971885681152,0.06656376272439957,0.12296349555253983,0.9936518669128418,0.1101391613483429,0.00031797648989595473,0.926706850528717,0.07964091002941132,0.638368546962738,0.024402443319559097,0.6476165056228638,0.04978835955262184,0.3787427544593811,0.4205654561519623,0.14416229724884033,0.6433026790618896,0.5686417818069458,0.9181175827980042,0.07404719293117523,0.11621948331594467,0.391786128282547,0.9771658182144165,0.6112140417098999,0.007235565222799778,0.9750834703445435,0.5829353928565979,0.01020624116063118,0.8550769090652466,0.9486325979232788," ","[(2, 3, 4), (7,)]",['-'],['-'],['-'],"[(4,), (8, 7, 9, 10, 11, 12, 13, 6), (11, 10, 9, 7, 6, 5, 4, 13, 12), (8, 7, 6, 5, 4, 13, 12, 10, 9), (7,), (7,), (14, 15, 16), (13, 14, 15, 16), (9, 7, 8, 6, 5, 13, 12, 10), (6, 7, 8, 9, 10, 11, 12, 13)]","[(2,), (0, 1, 2)]","[(8, 7, 6, 13, 12, 10, 9)]",['-'],0.649,0.665,0.273,0.711,0.49,0.267,0.363 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,228.08,241.5028024065396,0.9444196826174134,3,3,60.69,2,331,6,3,0,13,0.15384615384615385,0,0,0.692,2.112,0.0,11.0,0.754,"[(0, 1, 2, 3, 4, 15, 16)]",['-'],['-'],['-'],0,0,0,0,-3.606776962399982,2.759157021340754,2.8954151185083026,259.6099715137766,417.70823902676165,9.626853979277993,4.5307427564518346,-4.917480542325427,-4.773578111497017,0.3886882960796356,0.0008068698225542903,0.00224832515232265,1.0609626770019531e-05,0.5490081906318665,0.24361491203308105,0.9837806485593319,0.9986238479614258,0.9996980428695679,0.273723304271698,0.3627939820289612,0.0028168929275125265,0.15034538507461548,88.5730630531709,0.10122240991689403,13.980974628643652,0.9998842477798462,0.023887207731604576,0.001351617625914514,1.4473896499112016e-06,0.00875569973140955,0.33857324719429016,0.0018246893305331469,0.9996240139007568,0.9982637763023376,6.647939699178096e-06,0.4470578730106354,6.963332452869508e-07,0.9999990463256836,0.1774025410413742,9.034794363546782,1.4561940518622425,1.3470876273713717,3.8129247147787986,4.847572141750782,4.44881542585023,0.27256226539611816,0.6357599496841431,0.06160673126578331,0.6014325618743896,0.28181883692741394,0.8221036791801453,0.9404847025871277,0.43668392300605774,0.3175162672996521,0.9982048273086548,0.41334301233291626,0.66402667760849,0.4353019893169403,0.14648842811584473,0.02958974428474903,0.07443306595087051,0.9288418889045715,0.04263477399945259,0.37524494528770447,0.8580699563026428,0.9964154958724976,0.22076544165611267,0.13204652070999146,0.838961660861969,0.9992419481277466,0.9896851778030396,0.19222478568553925,0.9988211989402771,0.9734631180763245,0.19157853722572327,0.9996809959411621,0.9719314575195312," ","[(9,)]",['-'],['-'],['-'],"[(10, 9, 11, 12, 13, 14, 7, 8), (9,), (5, 6, 7), (4, 5, 6, 7), (8, 9, 10, 11, 12, 13, 14, 7)]",['-'],"[(0, 1, 2, 3, 4, 15, 16)]",['-'],0.679,1.0,0.008,0.026,0.992,0.788,0.845 Oc1ccc(C2c3c(O)cc(O)cc3C3c4c(O)cc(O)cc4C2C3c2ccc(O)cc2)cc1,454.14,462.6091458653374,0.9816926536342134,6,6,121.38,2,331,15,6,0,31,0.06451612903225806,4,1,0.251,4.55,0.143,110.5,1.099,"[(0, 1, 2, 3, 4, 32, 33)]","[(1, 0, 7, 8, 10, 11, 16, 17, 19, 20)]",['-'],['-'],0,0,1,0,-4.6324556274597395,2.561240964641037,2.681388454265109,362.74667915424425,489.586375166869,9.929739446645213,4.975494210889503,-5.362464370244666,-4.772288513640689,0.17597737908363342,0.00017144170124083757,0.10479434579610825,1.1920928955078125e-07,0.7929501533508301,0.9814096316695213,0.9998225211020326,0.9987378716468811,0.9994683861732483,0.24686026573181152,0.5829125046730042,0.011905835941433907,0.9341435432434082,91.06888008427538,-0.10669937707975324,12.969758124111872,0.8229261636734009,0.46974244713783264,0.018585819751024246,0.002914323704317212,0.06763163208961487,0.9475687146186829,0.1665109097957611,0.986509382724762,0.9805357456207275,0.0005871850298717618,0.05535682663321495,4.7896232757693724e-08,0.9577673077583313,0.819357693195343,2.5352975445566996,2.6871276503288453,1.4447171889080832,4.703167371252222,5.032927660054091,4.887128217672879,0.13774028420448303,0.8429094552993774,0.045469991862773895,0.6996296644210815,0.380172997713089,0.984508752822876,0.017679689452052116,0.6943435668945312,1.9463253408957826e-07,0.22892150282859802,0.7790524959564209,0.5196778774261475,0.3463425636291504,0.8047381043434143,0.002929414389654994,0.05560506880283356,0.9990972280502319,0.04358457401394844,0.7180781960487366,0.9887709021568298,0.3593491017818451,0.04869556427001953,0.0012027398915961385,0.40704602003097534,0.9998586177825928,0.9853565096855164,0.0004940071958117187,0.7689421772956848,0.5209757089614868,0.0003033231187146157,0.9997157454490662,0.013428261503577232," ","[(7,)]",['-'],['-'],['-'],"[(8, 7, 9, 10, 11, 12, 13, 6), (7,), (6, 7, 8, 9, 10, 11, 12, 13)]",['-'],"[(0, 1, 2, 3, 4, 32, 33)]",['-'],0.982,0.257,0.282,0.088,0.683,0.731,0.244 O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1,246.05,241.78727108566324,1.0176300799260294,5,3,90.9,2,331,6,5,0,14,0.14285714285714285,0,0,0.704,2.563,0.0,12.0,1.34,"[(13, 12, 11, 10, 9, 16, 14, 15), (17, 1, 0), (4, 3, 2, 1, 17, 6, 5)]",['-'],"[(9, 10, 11, 12, 14, 16, 15, 13)]","[(9, 10, 11, 12, 14, 16, 15, 13)]",0,0,0,0,-3.8526000595756296,1.9928354061572064,1.9852498810697006,267.9286752441533,370.51761250643096,7.551312037914393,2.6881879683668455,-5.195647899398955,-4.823547588370194,0.4320252239704132,0.007963878102600574,0.009877774864435196,0.03492683172225952,0.9519871808588505,0.9806829914450645,0.9827776290476322,0.8467510938644409,0.9931312203407288,0.3785521388053894,0.41437235474586487,0.00595116475597024,0.30716168880462646,94.45599157584111,-0.4267601095662865,6.086956580617383,0.10793773084878922,0.0014031515456736088,0.0027480125427246094,0.0004504351527430117,0.003921623807400465,0.09346924722194672,0.0003518898447509855,0.3783209025859833,0.5161114931106567,0.0008567125187255442,0.7557920217514038,3.628461513471848e-07,0.9956040382385254,0.6268035173416138,13.555238577086602,1.4344295791978487,1.3255974566108144,3.9642337515666943,5.008994297723086,4.695933862129856,0.13739070296287537,0.5769204497337341,0.3516991436481476,0.7325252890586853,0.3690764605998993,0.86101895570755,0.984155535697937,0.5848932266235352,0.5598043203353882,0.9963300824165344,0.473178893327713,0.47596636414527893,0.02844579704105854,0.22034043073654175,0.027134958654642105,0.022235611453652382,0.9635764956474304,0.022753367200493813,0.6076301336288452,0.6382539868354797,0.9859894514083862,0.4411550760269165,0.4992336332798004,0.5935790538787842,0.9616972208023071,0.5563381314277649,0.4028262197971344,0.9498445391654968,0.8556996583938599,0.3706515431404114,0.978756844997406,0.8202007412910461," ","[(12,)]",['-'],['-'],['-'],"[(13, 12, 14, 15, 16, 9, 10, 11), (12,), (13, 12, 14, 15), (7, 8, 9), (6, 7, 8, 9), (11, 12, 13, 14, 15, 16, 9, 10), (11, 12, 13, 14, 15, 16, 9, 10)]",['-'],"[(13, 12, 14, 15, 16, 9, 10, 11), (13, 12, 11, 10, 9, 16, 14)]",['-'],0.832,0.999,0.379,0.66,0.967,0.957,0.83 OC[C@H]1O[C@@H](Oc2cc3c4c(c2)[C@@H]([C@@H]2c5cc(O)cc6c5[C@@H](c5cc(O)cc(O)c5[C@H]2c2ccc(O)cc2)[C@H](c2ccc(O)cc2)O6)[C@H](c2ccc(O)cc2)c2c(O)cc(O)cc2[C@H]4[C@H](c2ccc(O)cc2)O3)[C@H](O)[C@@H](O)[C@@H]1O,1068.32,1055.832419935788,1.0118272368118526,17,13,299.91,8,331,16,17,0,70,0.11428571428571428,13,1,0.069,6.009,0.226,254.0,1.156,"[(35, 34, 33, 32, 31, 37, 36)]","[(16, 17, 24, 25, 27, 28, 34, 35, 42, 43)]",['-'],['-'],1,0,1,1,-6.7686640656051225,2.5766161179511875,3.2022420217781833,474.4615633509668,673.5066762798674,13.067056866624496,2.511174187860606,-6.647035821504328,-4.63163349269391,0.188052237033844,5.455813578691959e-08,0.9753936529159546,0.0,0.9905944680795074,0.999999065285067,0.9999999911196502,0.9999986886978149,0.9999972581863403,0.10945399850606918,0.5284774303436279,1.3279691302159335e-05,0.9305834770202637,89.36757830341274,0.010519381324261775,12.035040805851887,3.75652087214462e-09,0.05741787329316139,4.380133233894412e-08,0.008754143491387367,0.0026927178259938955,0.4430283010005951,1.539529250749183e-07,0.05814850330352783,0.9987955093383789,1.8217303932033246e-07,1.0,3.2248108719894925e-25,0.7330882549285889,0.8995999693870544,1.4893802131907448,6.813914695155706,1.1835627758994225,5.237349560787274,6.023921077197607,5.737500983489109,0.26933446526527405,0.7116228342056274,0.8507202863693237,0.9637120962142944,0.1664416342973709,0.9970863461494446,0.9992684721946716,0.019863935187458992,9.380415552390914e-16,0.008924735710024834,0.21174904704093933,0.9975172281265259,0.3955404758453369,0.9985042810440063,0.001195956370793283,0.981090247631073,0.9999998807907104,0.17541289329528809,0.9997569918632507,0.9999885559082031,0.04033386707305908,0.0002256814914289862,4.3189757548134367e-07,0.044677868485450745,0.9999910593032837,0.9309243559837341,2.9811914714628074e-08,0.7014122605323792,0.0017113561043515801,5.873698682989925e-07,0.998723566532135,0.007303963880985975," ","[(2, 3, 4), (24,)]","[(9, 0)]",['-'],['-'],"[(4,), (25, 24, 26, 27, 28, 29, 22, 23), (17, 16, 18, 19, 46, 38, 20, 14, 15), (24,), (39, 38, 46, 19), (23, 24, 25, 26, 27, 28, 29, 22)]","[(2,), (0, 1, 2)]","[(17, 16, 15, 14, 20, 19, 18)]","[(9,), (9,), (9, 0)]",1.0,0.527,0.165,0.591,0.582,0.598,0.265 Oc1ccc(C2Oc3cc(O)cc4c3C2c2cc(O)cc(O)c2C(c2ccc(O)cc2)C4C2c3cc(O)cc4c3C(c3cc(O)cc(O)c3C2c2ccc(O)cc2)C(c2ccc(O)cc2)O4)cc1,906.27,916.6618327829333,0.9886633953642596,12,10,220.76,5,331,16,12,0,64,0.078125,8,1,0.078,5.117,0.143,221.0,0.799,"[(0, 1, 2, 3, 4, 66, 67)]","[(1, 0, 9, 10, 17, 18, 20, 21, 27, 28)]",['-'],['-'],1,0,1,1,-7.112494520935243,3.644750611255021,4.6692022613495245,642.9177156560376,786.264899383059,14.239400242833408,2.2794242953112693,-5.418367745930195,-4.724268761308173,0.00963883101940155,2.2569287239093683e-07,0.6415461897850037,0.0,0.9854234093800187,0.9998353187838802,0.9999999978285696,0.9999898672103882,0.9999980926513672,0.2163832187652588,0.9985492825508118,0.0013777358690276742,0.9942743182182312,92.21345160783562,-0.0974842914523944,12.747981099961713,0.0013084287056699395,0.8937557339668274,7.053695298964158e-05,0.0031124968081712723,0.012455875054001808,0.9996460676193237,0.0888255387544632,0.9944255352020264,0.9999899864196777,1.516200541118451e-06,0.39707425236701965,1.1520725508567392e-13,0.686133623123169,0.6125180125236511,1.921606240551672,4.742807781207105,1.128692902153948,5.697722355454284,5.5476419911343,5.6410813161637225,0.6843596696853638,0.9735553860664368,0.01224074512720108,0.778861939907074,0.5610860586166382,0.9995307922363281,0.029473653063178062,0.4677157998085022,6.959704080405915e-13,0.01601979322731495,0.7673702836036682,0.7082923054695129,0.4033821225166321,0.9882333874702454,8.238945156335831e-05,0.1424919068813324,0.9999983310699463,0.06522612273693085,0.9786091446876526,0.9999754428863525,0.8700591921806335,0.004788086283951998,2.0263070837245323e-05,0.6559287905693054,1.0,0.9999635219573975,2.86974710661525e-07,0.923779308795929,0.8472037315368652,6.271211532293819e-07,1.0,0.0006635509198531508," ","[(17,)]","[(13, 0)]",['-'],['-'],"[(18, 17, 19, 20, 21, 22, 15, 16), (10, 9, 8, 7, 6, 5, 13, 12, 11), (17,), (4, 5, 6, 7), (16, 17, 18, 19, 20, 21, 22, 15)]",['-'],"[(0, 1, 2, 3, 4, 66, 67)]","[(13,), (13,), (13, 0)]",1.0,0.116,0.286,0.606,0.684,0.966,0.22 Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)c5c4[C@@H]2[C@H](c2ccc(O)cc2)[C@H]5c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)O[C@H]3c2ccc(O)cc2)cc1,906.27,916.6618327829335,0.9886633953642593,12,10,220.76,6,331,17,12,0,63,0.09523809523809523,8,1,0.075,5.285,0.143,221.0,0.939,"[(0, 1, 2, 3, 4, 66, 67)]","[(1, 0, 7, 8, 10, 11, 18, 19, 27, 28)]",['-'],['-'],1,0,1,1,-7.51094170030254,3.988789323159681,5.056743723249733,526.3002713428978,757.4432168146398,12.553749367216337,2.310748291208416,-5.387460845673491,-4.787253528098037,0.0051053231582045555,7.237490251554846e-08,0.9801279306411743,0.0,0.9965855812188238,0.9999896647359492,0.9999999979042704,0.9997439980506897,0.9997351765632629,0.3782815635204315,0.8192431330680847,8.328071089636069e-06,0.9970130920410156,89.61235931390483,-0.10237033420543026,14.85240497700063,0.008622442372143269,0.002234075451269746,0.0026520376559346914,0.0036671129055321217,0.9999589920043945,0.3220127522945404,1.6282953652080323e-07,0.016941353678703308,0.9999731779098511,0.0031906673684716225,1.0,1.9017677265059952e-23,0.9996141195297241,0.19465990364551544,4.97023790206195,4.469013298200141,1.132356327616129,5.70338812432866,5.813103152984565,5.8500926324585505,0.8629180192947388,0.9530242681503296,0.34787270426750183,0.7923908829689026,0.7115535140037537,0.999968409538269,0.9959491491317749,0.04701967164874077,3.700103157894263e-12,0.35386431217193604,0.8846111297607422,0.996863603591919,0.928386926651001,0.9504948854446411,0.00253921071998775,0.5144636631011963,1.0,0.09510686248540878,0.9998433589935303,0.9999990463256836,0.21721385419368744,0.047030892223119736,0.0009383037686347961,0.29338324069976807,0.9999973773956299,0.9970325231552124,7.160258974181488e-05,0.8872283101081848,0.9864205121994019,9.762660738488194e-06,0.999958872795105,0.01867605932056904," ","[(7,)]","[(15, 0)]",['-'],['-'],"[(8, 7, 9, 10, 11, 12, 13, 6), (19, 18, 17, 16, 57, 58, 15, 21, 20), (7,), (49, 48, 56, 37), (6, 7, 8, 9, 10, 11, 12, 13)]",['-'],"[(0, 1, 2, 3, 4, 66, 67)]","[(15,), (15,), (15, 0)]",1.0,0.766,0.14,0.331,0.67,0.507,0.222 O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,240.04,239.10011146254652,1.0039309414441686,4,2,74.6,0,331,14,4,0,18,0.0,0,0,0.588,1.99,0.0,34.0,1.014,"[(2, 3, 4, 5, 6, 7, 8, 9, 10), (15, 14, 13, 12, 11, 10, 16, 17)]",['-'],"[(11, 12, 13, 14, 16, 10, 17, 15)]","[(0, 1, 2, 7, 8, 9, 10, 11), (11, 12, 13, 14, 16, 10, 17, 15)]",0,0,0,0,-5.057758658881339,2.6875743613722296,2.767829600930378,276.7901543625697,400.48368131959234,7.992421029422058,1.2475414208965176,-4.769753153674813,-4.729674757178282,0.6456692218780518,0.9196045398712158,0.016976935788989067,0.29317986965179443,0.03395068645477295,0.8242748528718948,0.9383622482419014,0.981650710105896,0.9941343665122986,0.333992063999176,0.12964464724063873,0.010848351754248142,0.38584303855895996,97.17551947330914,-0.3707219940791727,2.386503761708158,0.9999679327011108,0.9516289234161377,0.0774277076125145,0.0417490154504776,0.05595535784959793,0.00016978658095467836,0.02144376002252102,4.66601995867677e-05,0.0708664059638977,4.067378176841885e-05,0.0035733552649617195,8.117869583657011e-05,0.9499355554580688,0.4979766607284546,12.247799691002395,1.6602723516184053,1.8054150710116188,4.382332383455183,5.4054889879975745,4.9861973188387925,0.08002586662769318,0.6018528938293457,0.8414749503135681,0.8715597987174988,0.4404369592666626,0.3160533010959625,0.9227626323699951,0.8324312567710876,0.060748644173145294,0.9928351044654846,0.7750968337059021,0.653079628944397,0.33977216482162476,0.24285702407360077,0.6141878962516785,0.3312879502773285,0.6239264607429504,0.11602046340703964,0.6076889634132385,0.40446487069129944,0.9860693216323853,0.2703946530818939,0.1329316943883896,0.646674633026123,0.8094848394393921,0.8181155920028687,0.033402007073163986,0.9496537446975708,0.26845890283584595,0.557121217250824,0.9710153937339783,0.4183448255062103," ","[(14,)]","[(2,)]",['-'],['-'],"[(2,), (2, 1, 0, 11), (2,), (15, 14, 16, 17, 10, 11, 12, 13), (14,), (15, 14, 16, 17), (10, 16, 17, 14, 15, 13, 12, 11), (10, 16, 17, 14, 15, 13, 12, 11)]","[(2, 7, 8, 9, 10, 11, 1, 0), (2,)]","[(15, 14, 16, 17, 10, 11, 12, 13), (15, 14, 13, 12, 11, 10, 16), (0, 1, 2, 7, 8, 9, 10, 11)]","[(2,)]",0.304,0.739,0.358,0.199,0.887,0.911,0.483 O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21,418.13,398.20314278700016,1.0500419385782165,9,7,167.91,3,331,14,9,0,23,0.13043478260869565,6,1,0.334,4.173,0.381,88.759,2.071,"[(3, 5, 6, 7, 8, 2, 1, 0, 29)]",['-'],['-'],['-'],0,0,1,0,-2.6759251456850595,1.0159556977203663,0.5016651939755596,224.9621926538814,342.90044143102136,7.417266776616678,5.382962958646136,-6.296695331365363,-5.061631800864539,0.9801780581474304,2.4624712750664912e-05,0.14854350686073303,0.7375293672084808,0.4259570240974426,0.9998693828674732,0.9990262474748306,0.997353196144104,0.9999723434448242,0.00620669312775135,0.0005545203457586467,0.003530321177095175,0.0598672591149807,79.05404168152891,-0.05533740859252702,19.183919997189687,1.2012394563498674e-06,0.005212489981204271,3.1806964670977322e-06,7.71090344642289e-05,2.7476171453599818e-05,0.00042857902008108795,0.02224653959274292,7.141473901128848e-08,1.1911369028894114e-06,0.31005650758743286,0.009672654792666435,1.0766756560918844e-17,0.9990504384040833,0.16571786999702454,2.9469537935060073,2.264318081311478,0.5715669128565215,3.024010813622132,4.5988779002737115,3.719266735782299,0.010022631846368313,0.06606245785951614,0.8816103339195251,0.9687864184379578,0.054393161088228226,0.10093408077955246,0.9923088550567627,0.3090731203556061,5.412803147919476e-07,0.4251808524131775,0.47097134590148926,0.7091784477233887,0.10358195006847382,0.9479796886444092,0.5387757420539856,0.951129674911499,0.9703513383865356,0.4699074923992157,0.928680956363678,0.5521606206893921,0.29787477850914,0.05961282551288605,0.026349902153015137,0.26799777150154114,0.910182535648346,0.15278150141239166,0.0017837138148024678,0.6428082585334778,0.0064734830521047115,0.016082316637039185,0.8379383683204651,0.3197421133518219," ","[(10, 11, 12)]",['-'],['-'],['-'],"[(2, 1, 0, 29)]","[(10,), (14, 13, 12), (8, 9)]","[(4, 3, 2, 8, 7, 6, 5)]",['-'],0.404,0.088,0.308,0.54,0.282,0.514,0.349 O=C1c2ccccc2C(=O)c2ccccc21,208.05,221.51965755956556,0.9391943012734948,2,0,34.14,0,331,14,2,0,18,0.0,0,0,0.568,1.332,0.0,30.0,0.108,"[(2, 3, 4, 5, 6, 7, 8, 9, 10)]",['-'],['-'],"[(0, 1, 2, 7, 8, 9, 10, 15)]",0,1,0,0,-5.247450783626901,3.036234806327915,3.1710343577790283,199.64945753853135,368.0988896229046,8.121413988085365,0.870386029489417,-4.22333315751928,-4.612586062994902,0.04589668661355972,0.9999395608901978,0.0462566539645195,0.007845938205718994,0.00012862682342529297,0.357379674911499,0.7999447137117386,0.9750921130180359,0.9081765413284302,0.1357993483543396,0.7945219278335571,0.1830240786075592,0.0727577805519104,95.43042894112259,0.21086050351808758,5.1892977356919445,0.9999978542327881,0.9999884366989136,0.047110360115766525,0.839607298374176,0.06016496941447258,2.3454526854038704e-06,0.7631213665008545,1.1802686605832946e-09,0.27344492077827454,0.01876189559698105,1.2071712262695655e-05,0.00015432629152201116,0.940097987651825,0.9640744924545288,6.847352273090917,1.969910710328675,1.9394120064232672,4.3663399107651015,5.3516992193816675,4.983553528002383,0.16510741412639618,0.6843529343605042,0.7771568894386292,0.7338217496871948,0.3038786053657532,0.25973382592201233,0.8153752088546753,0.8319461345672607,0.3881342113018036,0.9961302280426025,0.5228411555290222,0.6634839177131653,0.5617064833641052,0.14730167388916016,0.5917002558708191,0.21365872025489807,0.15857969224452972,0.05064668506383896,0.22567079961299896,0.2968505918979645,0.9233352541923523,0.4492223858833313,0.10002098232507706,0.5972036123275757,0.9276863932609558,0.24175983667373657,0.04657671973109245,0.7764027714729309,0.6790929436683655,0.07393747568130493,0.9099070429801941,0.3530781865119934," ",['-'],"[(2,)]",['-'],['-'],"[(2,), (2, 1, 0, 15), (2,)]","[(2, 7, 8, 9, 10, 15, 1, 0), (2,)]","[(0, 1, 2, 7, 8, 9, 10, 15)]","[(2,)]",0.086,0.554,0.181,0.013,0.976,0.622,0.987 Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,270.05,265.1863236378943,1.0183406002820377,5,3,94.83,0,331,14,5,0,18,0.0,0,0,0.579,2.409,0.067,38.0,1.194,"[(3, 2, 1, 7, 6, 5, 18, 19, 17)]",['-'],['-'],"[(9, 8, 6, 5, 18, 19, 17, 10)]",0,0,0,0,-6.428268346508827,2.9968455733166492,3.812431018477678,266.3396699065871,428.7413582051164,8.418607164258328,1.146156164009927,-5.140830570663551,-4.825762060921923,0.8912172317504883,0.12611263990402222,0.0790499895811081,0.009885072708129883,0.0340123176574707,0.4463019371032715,0.9254983961582184,0.9416981935501099,0.9782295823097229,0.1184142529964447,0.14308683574199677,0.0017793822335079312,0.8695244193077087,95.21216845088486,0.6519973864126937,6.222067298653294,0.9998407363891602,0.9892860054969788,0.22100259363651276,0.006151948124170303,0.20594091713428497,0.0001177735612145625,0.427192747592926,0.0034608058631420135,0.3576429486274719,0.0001674353115959093,0.010905510745942593,5.082322473981549e-08,0.9999691247940063,0.9561105370521545,2.931629127102776,1.4301433708818334,1.7109847866052401,4.094488659581939,4.794305291119913,4.2342421042516145,0.03721700608730316,0.5466312766075134,0.8263759016990662,0.9080944657325745,0.49538418650627136,0.5309846997261047,0.939763605594635,0.7688608169555664,0.0015292204916477203,0.9915934801101685,0.899783730506897,0.6210010647773743,0.18605169653892517,0.2797384262084961,0.5837540626525879,0.46817469596862793,0.9546076655387878,0.2827037572860718,0.9053303599357605,0.619846761226654,0.9967930912971497,0.16619344055652618,0.010427756235003471,0.4462970495223999,0.9986299276351929,0.8925555944442749,0.009114127606153488,0.9857387542724609,0.2578665614128113,0.14290183782577515,0.9997593760490417,0.9509283900260925," ","[(12,)]","[(5,)]",['-'],['-'],"[(5,), (5, 18, 19, 17), (5,), (13, 12, 14, 15, 16, 17, 10, 11), (12,), (11, 12, 13, 14, 15, 16, 17, 10)]","[(5, 6, 8, 9, 10, 17, 18, 19), (5,)]","[(4, 3, 2, 1, 7, 6, 5), (9, 8, 6, 5, 18, 19, 17, 10)]","[(5,)]",0.491,0.261,0.171,0.26,0.567,0.969,0.21 COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,284.07,282.4823088617516,1.0056204975973395,5,2,83.83,1,331,14,5,0,18,0.05555555555555555,0,0,0.715,2.307,0.125,38.0,0.921,"[(4, 3, 2, 8, 7, 6, 19, 20, 18)]",['-'],['-'],"[(10, 9, 7, 6, 19, 20, 18, 11)]",0,0,0,0,-6.5679279267283155,3.3509698008978637,3.991821553422806,196.82622688983867,373.3269125519395,8.578983541774573,2.0264084959730235,-4.93083070130458,-4.855906409260724,0.6834390163421631,0.6580418348312378,0.0831541121006012,0.04023832082748413,0.014947593212127686,0.37616807222366333,0.9145415276288986,0.9964176416397095,0.9993165731430054,0.29884496331214905,0.45200470089912415,0.0014939486281946301,0.761664092540741,97.08074279744903,0.5750227352367695,2.9478529040337573,0.9998806715011597,0.9169612526893616,0.8037841320037842,0.0073855253867805,0.7635197043418884,0.0008495511719956994,0.49143120646476746,0.037737857550382614,0.29525259137153625,0.0003588120162021369,0.12480269372463226,8.436099960817955e-07,0.9998372793197632,0.9891050457954407,5.392233261206231,0.8535926166620553,1.7723633092304925,4.174736686853009,5.1494218080176495,4.5563173455527295,0.060561005026102066,0.5104331970214844,0.959672749042511,0.9284297823905945,0.5274118781089783,0.5223294496536255,0.85843825340271,0.8352837562561035,0.00023020275693852454,0.9732031226158142,0.8946366310119629,0.7240421772003174,0.3585699796676636,0.44602033495903015,0.8240184187889099,0.7435335516929626,0.933391809463501,0.34950146079063416,0.9152657985687256,0.5123528242111206,0.9937425255775452,0.16888974606990814,0.01099134236574173,0.541587769985199,0.9912533164024353,0.5168402194976807,0.014333863742649555,0.9633340835571289,0.17050926387310028,0.23311138153076172,0.9989812970161438,0.8952731490135193," ",['-'],"[(6,)]",['-'],['-'],"[(6,), (6, 19, 20, 18), (6,), (5, 4, 3, 2, 1, 0, 8, 7, 6)]","[(6, 7, 9, 10, 11, 18, 19, 20), (6,)]","[(5, 4, 3, 2, 8, 7, 6), (10, 9, 7, 6, 19, 20, 18, 11)]","[(6,)]",0.326,0.356,0.167,0.506,0.431,0.943,0.177 O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,256.04,247.890338414037,1.0328760759217293,5,3,94.83,0,331,14,5,0,18,0.0,0,0,0.419,2.164,0.0,36.0,1.124,"[(12, 11, 10, 18, 16, 17, 15, 13), (2, 3, 4, 5, 6, 7, 8, 9, 10), (12, 11, 10, 18, 16, 15, 13, 14)]",['-'],"[(16, 18, 10, 11, 13, 15, 14, 12)]","[(0, 1, 2, 7, 8, 9, 10, 18), (16, 18, 10, 11, 13, 15, 14, 12)]",0,0,0,0,-5.041766836492417,2.8663677067660838,2.923419489404614,269.10157040108,401.6689644294985,8.219088816401214,2.119369936657783,-4.979518180352324,-4.75329324551958,0.7564772367477417,0.8821272253990173,0.025230608880519867,0.10652405023574829,0.03774380683898926,0.9373206421732903,0.9903074642643332,0.9841442108154297,0.9989669322967529,0.7633622884750366,0.0931784063577652,0.0028885770589113235,0.7614099979400635,95.71773582102172,0.308277256032054,5.334956542431071,0.996378481388092,0.9905722737312317,0.0010341479210183024,0.0020840573124587536,0.004187752492725849,0.009944124147295952,0.0007121038506738842,5.038285962655209e-05,0.0063296421431005,0.00014510902110487223,0.052131425589323044,2.4592867703177035e-05,0.6969300508499146,0.17961657047271729,6.333264701195073,2.007386523418326,1.6281456692204743,4.259689321360211,5.107617171853243,4.663938376049816,0.055238593369722366,0.5886267423629761,0.9157494306564331,0.9145221710205078,0.5203695297241211,0.3300425410270691,0.9627273082733154,0.8646175861358643,0.023735571652650833,0.9932425618171692,0.823571503162384,0.652773380279541,0.27875086665153503,0.2503111660480499,0.7066600322723389,0.3449288606643677,0.8027071356773376,0.16130082309246063,0.81217360496521,0.426074355840683,0.9914740324020386,0.2126765102148056,0.04460785537958145,0.46604278683662415,0.9395977258682251,0.7613053321838379,0.016483621671795845,0.9632189273834229,0.2734137773513794,0.469386488199234,0.9875521659851074,0.4761430323123932," ","[(11,)]","[(2,)]","[(11, 12, 13, 14, 15, 16, 17)]",['-'],"[(2,), (2, 1, 0, 18), (2,), (12, 11, 10, 18, 16, 17, 15, 13), (12, 11, 13, 14, 15, 16, 18, 10), (14, 13, 15, 16, 17, 18, 10, 11), (11,), (12, 11, 13, 14), (12, 11, 10, 18, 16, 17), (10, 11, 12, 13, 14, 15, 16, 18), (10, 11, 12, 13, 14, 15, 16, 18), (10, 11, 12, 13, 15, 16, 17, 18), (11, 13, 14, 15, 16, 17, 18, 10)]","[(2, 7, 8, 9, 10, 18, 1, 0), (2,)]","[(12, 11, 13, 14, 15, 16, 18, 10), (12, 11, 10, 18, 16, 17, 15, 13), (12, 11, 10, 18, 16, 15, 13), (0, 1, 2, 7, 8, 9, 10, 18)]","[(2,)]",0.516,0.423,0.355,0.208,0.827,0.943,0.491 O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,422.08,381.1916262422665,1.1072646169088374,11,8,201.28,2,331,14,11,0,23,0.08695652173913043,5,1,0.191,4.093,0.316,91.8,1.999,"[(5, 4, 3, 2, 9, 8, 6, 7), (5, 4, 3, 2, 1, 29, 11, 10, 9, 8, 6)]",['-'],"[(2, 9, 8, 6, 4, 3, 5, 7)]","[(2, 9, 8, 6, 4, 3, 5, 7)]",1,0,1,0,-3.1552579583377613,0.6903479623701345,0.0597778760199974,254.53275786938053,387.1915749919151,5.0729002199865105,4.555820239258243,-6.234952441282749,-5.032149786340704,0.9992079138755798,8.340907697856892e-06,0.820397675037384,0.7518394440412521,0.38815832138061523,0.9928783383220434,0.9969538960140198,0.04050612077116966,0.9838113188743591,0.09316692501306534,0.07510071992874146,0.0020117450039833784,0.7295029163360596,81.83173843419638,-0.08665311747305973,17.05847067886744,0.002454315312206745,0.00021890478092245758,1.9083337576830672e-08,1.7199598190131837e-08,0.00031124515226110816,0.00038612543721683323,2.0923414467688417e-06,0.0008384878165088594,0.044148799031972885,4.174150802782606e-08,2.7537134883459657e-05,5.5684020398752834e-18,0.9760503172874451,0.02636059559881687,3.950520557629629,4.548312023435719,0.34124658662821394,2.8846554592075613,4.312918731234347,3.5686281516373524,0.015823032706975937,0.19542959332466125,0.9206188321113586,0.8458405137062073,0.10226809978485107,0.24831725656986237,0.996995210647583,0.2828487455844879,0.00029364594956859946,0.9300497770309448,0.05308182165026665,0.4988645017147064,0.0006089322851039469,0.8280783891677856,0.044435057789087296,0.0373409241437912,0.9392377734184265,0.03059331886470318,0.7359747290611267,0.33172035217285156,0.5176073312759399,0.40949583053588867,0.14981400966644287,0.34783920645713806,0.7728109359741211,0.39989057183265686,0.02093757502734661,0.6797090172767639,0.02579224295914173,0.23935213685035706,0.6553507447242737,0.3435971438884735," ","[(16, 17, 18), (4,)]","[(2,)]",['-'],['-'],"[(5, 4, 6, 7, 8, 9, 2, 3), (14, 13, 15, 27, 28, 29, 11, 12), (4,), (5, 4, 6, 7), (3, 4, 5, 6, 7, 8, 9, 2), (3, 4, 5, 6, 7, 8, 9, 2), (12, 13, 14, 15, 27, 28, 29, 11)]","[(16,), (20, 19, 18), (15, 16)]","[(4, 3, 2, 1, 29, 27, 15, 13, 12, 11, 10, 9, 8, 6), (5, 4, 6, 7, 8, 9, 2, 3), (5, 4, 3, 2, 9, 8, 6)]","[(2,), (2,), (2,)]",0.647,0.206,0.792,0.559,0.281,0.846,0.582 COc1cc(C)c2c(=O)cc(CC(C)=O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,554.18,543.6056426898726,1.019452258180771,11,4,172.96,9,331,10,11,0,27,0.3333333333333333,5,1,0.236,4.285,0.345,91.179,1.877,"[(32, 31, 29, 30, 28, 27), (1, 2, 17, 16, 15, 10, 9, 7, 6, 4, 3), (37, 36, 35, 34, 33, 39, 38)]",['-'],['-'],['-'],1,0,1,1,-3.2473807916952584,1.7750826945877536,1.359430473716842,204.99640876460242,309.90103720571375,7.718561239678385,5.415021914646491,-5.671149303517233,-5.015056408483505,0.979357898235321,5.381848313845694e-05,0.017855895683169365,0.07607996463775635,0.7870287448167801,0.9844487020745873,0.9991696761571802,0.9626298546791077,0.999509334564209,1.9714414520421997e-05,0.9587538242340088,0.0013653094647452235,0.3100399971008301,81.48949245948272,-0.02514910370777048,16.840527854637763,4.3968721001874655e-05,0.023542610928416252,2.1042955268057995e-05,0.0006613831501454115,0.00026882608653977513,0.0003335467481520027,6.959408551665547e-07,3.668859790195711e-06,0.004261056426912546,0.0019779116846621037,0.016855483874678612,2.1959493143146325e-13,0.7877816557884216,0.27769196033477783,3.04873011490434,2.7647295736308157,0.6405041788144572,3.4397971799843527,5.102698312614425,4.5024218813883685,0.030618783086538315,0.11835534125566483,0.9815880060195923,0.8698847889900208,0.07082583755254745,0.32374146580696106,0.9979304075241089,0.45009857416152954,7.453098078258336e-06,0.13390982151031494,0.0476023331284523,0.7948960065841675,0.15288572013378143,0.6967232823371887,0.46368926763534546,0.6607435941696167,0.999195396900177,0.10989689081907272,0.25819697976112366,0.6094042658805847,0.01050153560936451,0.012398617342114449,0.022625233978033066,0.007443713955581188,0.5034424662590027,0.08999399095773697,0.0014079295797273517,0.8683969974517822,0.06234310567378998,0.12360163778066635,0.21008528769016266,0.8485304713249207," ","[(18, 19, 20), (11, 12, 14, 13)]","[(29, 30, 31, 32)]",['-'],['-'],"[(11, 12, 14, 13), (32, 31, 29, 30, 28), (31, 32, 33), (33, 32, 31, 29)]","[(32, 31, 29, 30, 28, 27), (32, 31, 29, 30, 28), (18,), (22, 21, 20), (17, 18), (11, 12, 14, 13), (32,)]","[(11, 12, 14, 13), (32, 31, 29), (37, 36, 35, 34, 33, 39, 38)]","[(32, 31, 29, 30, 28)]",0.84,0.677,0.508,0.838,0.027,0.195,0.082 CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O,330.11,334.4209652086984,0.9871091658203662,6,2,100.9,5,331,10,6,0,15,0.3333333333333333,1,0,0.5,3.403,0.278,48.0,2.313,"[(16, 15, 14, 21, 19, 20, 18, 17), (14, 15, 17, 18, 19, 21, 22, 23, 10), (10, 11, 12, 13, 14)]",['-'],['-'],"[(13, 12, 11, 10, 22, 23, 21, 14), (15, 16, 14, 12, 13, 11, 10, 4, 22)]",0,0,0,0,-4.418706755479396,3.250695994675918,3.6097852237957744,127.5492461465717,312.00218423489815,8.858033465441988,5.207593260385378,-4.723929809291034,-4.555170122827034,0.9957116842269897,0.0015459094429388642,0.013218454085290432,0.04479861259460449,0.020734012126922607,0.13429415225982666,0.44648122787475586,0.8820127248764038,0.9891846179962158,0.00042795337503775954,0.032779715955257416,4.0189947867474984e-06,0.9797954559326172,93.14039366751321,0.4487251427973392,6.877513432787248,0.43597114086151123,0.0016203592531383038,0.3538150489330292,1.9567472918424755e-05,0.08102062344551086,0.0022032870911061764,0.14720983803272247,0.0004093532043043524,0.019060926511883736,1.027009329845896e-05,0.8024898767471313,2.509414365192697e-08,0.9992058873176575,0.9768989682197571,12.040036259686328,1.249132727167342,1.6927459059423684,4.514125842909893,5.633819123500936,5.208953604114796,0.023938806727528572,0.31316399574279785,0.9219744205474854,0.9433421492576599,0.4965520203113556,0.4262758493423462,0.9844186305999756,0.7583467960357666,0.0008783081430010498,0.8721141815185547,0.754474937915802,0.7242339253425598,0.27331072092056274,0.3593709468841553,0.7658231258392334,0.7938277721405029,0.9817053079605103,0.2742971181869507,0.7859693169593811,0.31123924255371094,0.6041962504386902,0.25164589285850525,0.11108507215976715,0.1639028787612915,0.26901981234550476,0.32304850220680237,0.0027280491776764393,0.9607254862785339,0.370434433221817,0.48018312454223633,0.9865266680717468,0.985263466835022," ","[(15,)]","[(12, 13, 11, 10), (10,)]",['-'],['-'],"[(10,), (10,), (16, 15, 14, 21, 19, 20, 18, 17), (15,), (16, 15, 14, 21, 19, 20), (10, 4, 22, 11, 12, 13), (10, 4, 3, 1), (0, 1, 2, 3, 4, 10), (14, 15, 16, 17, 18, 19, 20, 21)]","[(10, 11, 12, 13, 14), (10, 11, 12, 13, 14, 21, 22, 23), (10,)]","[(10, 11, 12), (16, 15, 14, 21, 19, 20, 18, 17), (16, 15, 14, 21, 19, 18, 17), (13, 12, 11, 10, 22, 23, 21, 14)]","[(10,), (10, 11, 12, 13, 14)]",0.281,0.672,0.84,0.411,0.467,0.945,0.308 COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,556.19,546.2421016376144,1.018211518908122,11,5,176.12,9,331,10,11,0,26,0.34615384615384615,6,1,0.201,4.402,0.379,91.0,1.953,"[(32, 31, 29, 30, 28, 27), (1, 2, 17, 16, 15, 10, 9, 7, 6, 4, 3), (37, 36, 35, 34, 33, 39, 38)]",['-'],['-'],['-'],1,0,1,1,-3.3435954287592744,1.717253020825248,1.2613025075015492,187.97858287706134,299.405082621727,7.296430246460014,6.298038444328408,-5.770424291592219,-5.155532678765228,0.977236270904541,0.00031670278985984623,0.14712102711200714,0.028363525867462158,0.8893631845712662,0.9971832758747041,0.9998246223694878,0.9905998110771179,0.9984129667282104,0.000746654171962291,0.9958765506744385,3.10098948830273e-05,0.079329714179039,78.51384331968072,0.03956820722464822,22.531718725458262,7.71968302615278e-08,2.0277375369914807e-05,1.95154780158191e-06,0.0009376219240948558,1.1106950296380091e-05,5.092454011901282e-05,5.216179033595836e-06,1.1915886233282436e-07,0.004673102404922247,0.0005357039044611156,0.0005753652658313513,2.7463777728383482e-18,0.1867085099220276,0.04605329781770706,3.8476209693216363,2.941599216853148,0.6799080153981385,3.388100255661952,5.1710138496623355,4.442811703547275,0.04364905133843422,0.10896099358797073,0.9590473771095276,0.9144427180290222,0.026472875848412514,0.3807309567928314,0.9970520734786987,0.6907383799552917,8.073499884631019e-06,0.2378445565700531,0.02595425769686699,0.7378745675086975,0.07745875418186188,0.8224589824676514,0.2567894160747528,0.7247883677482605,0.9822966456413269,0.15150587260723114,0.29666605591773987,0.6847673058509827,0.002041068160906434,0.006413327530026436,0.004715855233371258,0.010952414944767952,0.5087622404098511,0.022978343069553375,0.0004645202134270221,0.6581129431724548,0.019739773124456406,0.03389326110482216,0.07093850523233414,0.604931652545929," ","[(18, 19, 20)]","[(29, 30, 31, 32)]",['-'],['-'],"[(32, 31, 29, 30, 28), (31, 32, 33), (33, 32, 31, 29)]","[(32, 31, 29, 30, 28, 27), (32, 31, 29, 30, 28), (18,), (14, 12, 11), (10, 11), (32,)]","[(32, 31, 29), (37, 36, 35, 34, 33, 39, 38)]","[(32, 31, 29, 30, 28)]",0.787,0.641,0.5,0.728,0.038,0.203,0.081 CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,394.13,374.80409023476903,1.0515626970696228,9,5,157.66,4,331,10,9,0,19,0.21052631578947367,5,1,0.459,4.124,0.474,73.857,2.1,"[(13, 12, 14, 26, 27, 4, 5, 6, 8, 9, 11)]",['-'],['-'],['-'],0,0,0,0,-1.9631939804927887,0.5486055146677009,-0.5069938769227007,197.78681542143607,324.64554689771757,5.901773463873275,4.7816415893683955,-5.835420938743825,-5.074210822217833,0.9983454942703247,3.918220045306953e-06,0.23736971616744995,0.42823195457458496,0.15019816160202026,0.9325639307498932,0.9783657919615507,0.5572143793106079,0.9891487956047058,0.00035587820457294583,0.06575298309326172,0.16174599528312683,0.7719335556030273,72.52064895321458,0.0263921761485387,26.766454800193863,0.004158389754593372,0.00845487229526043,3.0996286568552023e-06,5.5652199080213904e-05,0.0009404446464031935,0.0003064518969040364,4.087005891051376e-06,1.0453165941726184e-06,0.0001385630457662046,0.006473158020526171,5.8802343119168654e-05,1.0808368089421094e-12,0.24335581064224243,0.08184069395065308,3.022634445254144,4.8648820398132475,0.3713532390913248,3.0201185822068686,4.520827951247047,3.5670995052298555,0.006891096476465464,0.06210295483469963,0.9470462203025818,0.805263876914978,0.06996332108974457,0.08164756000041962,0.976936399936676,0.32645541429519653,2.366713306400925e-05,0.35404911637306213,0.04952961206436157,0.6670951843261719,0.01526083517819643,0.7845011353492737,0.5047285556793213,0.4143524169921875,0.9964434504508972,0.08790518343448639,0.09001296758651733,0.13897928595542908,0.05099247023463249,0.17151175439357758,0.014129087328910828,0.039989545941352844,0.41486939787864685,0.013480622321367264,0.0014545794110745192,0.08361247926950455,0.00022340250143315643,0.011147876270115376,0.04002939909696579,0.04826594144105911," ","[(15, 16, 17), (0, 1, 2, 3)]",['-'],['-'],['-'],"[(0, 1, 2, 3)]","[(15,), (19, 18, 17), (14, 15), (0, 1, 2, 3)]","[(0, 1, 2, 3), (13, 12, 11, 9, 8, 26, 14)]",['-'],0.56,0.043,0.533,0.495,0.041,0.27,0.123 O=C1OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O,364.06,346.8608678691947,1.0495851037808372,7,4,116.45,0,331,14,7,0,27,0.0,0,1,0.358,3.337,0.05,89.762,0.749,"[(14, 13, 12, 11, 10, 17, 15, 16), (2, 1, 0)]",['-'],"[(10, 11, 12, 13, 15, 17, 16, 14)]","[(10, 11, 12, 13, 15, 17, 16, 14)]",0,0,0,0,-3.4698758369136797,1.5522720485297574,1.5977431070282764,266.54115978124275,404.30917166711663,6.489592981463936,2.423561243036472,-5.201484362953674,-4.790290809011497,0.20639505982398987,0.0066728899255394936,0.30989179015159607,4.00543212890625e-05,0.0199090838432312,0.0200958251953125,0.0764772891998291,0.012318793684244156,0.0012288843281567097,0.0005865945713594556,0.9012967944145203,0.006024960894137621,0.8403247594833374,96.21335602669711,-0.5335823633172178,4.1019341068454445,0.9976033568382263,0.015411009080708027,0.0008054272038862109,0.005864746402949095,0.04695139825344086,0.7399169206619263,1.8580129790279898e-06,0.16903282701969147,0.9458579421043396,0.023182332515716553,0.5901713371276855,0.00030830720788799226,0.10219527781009674,0.998903751373291,10.16012932022933,1.6306036627486427,1.0287752547406424,3.9555169842162305,5.136510514171244,4.941198267703068,0.05149737745523453,0.7284385561943054,0.39521297812461853,0.4525276720523834,0.1956900954246521,0.23958466947078705,0.9914503693580627,0.42904356122016907,0.22380922734737396,0.995165228843689,0.11633317917585373,0.14694824814796448,0.024753861129283905,0.3148976266384125,0.023303665220737457,0.08009900897741318,0.33023422956466675,0.016337698325514793,0.49993467330932617,0.15448006987571716,0.9103964567184448,0.056225959211587906,0.0333174392580986,0.2807926833629608,0.20796100795269012,0.14728856086730957,0.0003876239061355591,0.1267533302307129,0.009161455556750298,0.2851727604866028,0.8476155400276184,0.0844959244132042," ","[(13,)]",['-'],['-'],['-'],"[(14, 13, 15, 16, 17, 10, 11, 12), (13,), (14, 13, 15, 16), (10, 17, 18, 15, 16, 13, 12, 11), (9, 1, 0, 2, 3, 4), (12, 13, 14, 15, 16, 17, 10, 11)]","[(3,)]","[(14, 13, 15, 16, 17, 10, 11, 12), (14, 13, 12, 11, 10, 17, 15)]",['-'],0.789,0.201,0.684,0.601,0.652,0.833,0.419 Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(O)c7c(=O)cc(C)c8c1c2c(c34)c(c65)c78,504.08,489.7592754773241,1.029240333444872,8,6,155.52,0,331,22,8,0,37,0.0,0,1,0.123,3.217,0.067,48.0,0.765,"[(7, 6, 5, 32, 31, 30, 37, 35, 33, 34, 8)]","[(6, 7, 9, 10, 12, 13, 16, 17, 19, 20), (14,), (5,)]",['-'],['-'],1,0,1,1,-3.807253777253351,2.285304480250228,3.6585991673895837,243.30144729853401,387.6549719665737,3.4372932860784036,0.7950388303111886,-6.30801220495992,-5.0172478697314284,0.05296732485294342,0.043113064020872116,0.999993085861206,0.009463012218475342,0.00022238492965698242,0.9994985184748657,0.9998550869058818,0.9935418367385864,8.211986278183758e-05,0.014955990947782993,0.9999197721481323,1.6296284229611047e-05,0.9630873203277588,96.48801418646492,-0.43835641926011637,2.5326690312823326,0.8079850077629089,0.053310517221689224,0.45056697726249695,0.008800258859992027,0.4744701683521271,0.8721302151679993,0.010703129693865776,0.9498538970947266,0.14135463535785675,0.7375125885009766,0.0004868251853622496,1.3669122381543275e-05,0.9998723268508911,0.0136165302246809,0.21345339609465075,2.556316587844368,2.263491810331648,5.463712343551134,7.426169954629865,6.841266685270073,0.14169326424598694,0.27405524253845215,0.9884983897209167,0.954957902431488,0.40827858448028564,0.9613623023033142,0.7616865634918213,0.7106094360351562,9.395332511985544e-08,0.6290011405944824,0.9779658913612366,0.8679018616676331,0.897441565990448,0.5774085521697998,0.9014492034912109,0.9383684992790222,0.999504566192627,0.4285806715488434,0.8256396651268005,0.8125242590904236,0.9911924004554749,0.6303926110267639,0.21837171912193298,0.31618231534957886,0.689065158367157,0.24715888500213623,0.4114120900630951,0.7963382601737976,0.04742669314146042,0.9786843657493591,0.9999443292617798,0.7616044282913208," ","[(6,)]","[(1, 0)]","[(5, 3, 2, 1, 31, 32, 33, 35, 37, 30, 36, 15, 14, 34, 8, 6), (1, 2, 3, 5, 32, 33, 35, 36, 21, 22, 24, 37, 30, 31), (1, 2, 3, 5, 32, 33, 34, 14, 15, 36, 35, 37, 30, 31), (5, 32, 31, 30, 37, 35, 33, 34, 14, 15, 36, 12, 11, 9, 8, 6)]",['-'],"[(10, 9, 11, 12, 13, 14, 34, 8), (9,), (13, 12, 14, 15, 16, 17), (1, 2, 3, 5, 6, 8, 9, 11, 12, 14, 34, 33, 32, 31), (2, 1, 31, 32, 5, 3, 6, 8, 34, 14, 15, 36, 35, 33), (8, 9, 10, 11, 12, 13, 14, 34), (7, 6, 5, 32, 33, 34, 14, 12, 11, 9, 8)]",['-'],"[(1, 31, 32, 33, 34, 14, 12, 11, 9, 8, 6, 5, 3, 2), (7, 6, 5, 32, 33, 35, 36, 21, 22, 23, 24, 37, 34, 8), (1, 2, 3, 5, 32, 31, 30, 37, 35, 33, 24, 25, 27, 28), (7, 6, 5, 32, 33, 34, 8)]","[(5,), (5,), (1, 0), (1, 2, 3, 5, 32, 31, 33, 34, 8, 6)]",0.977,0.269,0.143,0.289,0.519,0.982,0.458 O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O,320.07,320.5408876900982,0.9985309590502118,5,3,90.9,1,331,14,5,0,23,0.043478260869565216,0,1,0.367,2.422,0.0,22.0,0.873,"[(8, 7, 6, 5, 12, 11, 9, 10), (8, 7, 6, 5, 4, 3, 20, 13, 12, 11, 9)]",['-'],"[(5, 12, 11, 9, 7, 6, 8, 10)]","[(5, 12, 11, 9, 7, 6, 8, 10)]",0,0,0,0,-4.312841382725586,2.654315703243142,2.8928545499262737,263.0790361684913,393.04589670862447,7.829857990741699,3.320286231535918,-4.872049957806016,-4.7274821695897735,0.9772093296051025,0.003099344903603196,0.17669567465782166,0.02160775661468506,0.4811996817588806,0.8566163182258606,0.9845211142674088,0.7422290444374084,0.9396149516105652,0.855207085609436,0.7693908214569092,0.016340680420398712,0.9718015789985657,98.9385374559506,-0.4351363105609597,1.0297465787254374,0.9998743534088135,0.1952856183052063,0.8503627181053162,0.019818251952528954,0.5572072267532349,0.4103432595729828,0.03172803670167923,0.8419206142425537,0.9422607421875,0.0018284120596945286,0.8129892349243164,4.151696339249611e-05,0.9980341792106628,0.4622940123081207,12.797123856375691,1.6433865668725687,1.3863961017994166,4.564652089924804,5.185897438475109,5.0328604484808155,0.11853920668363571,0.6118141412734985,0.7821736931800842,0.6958858966827393,0.5189319252967834,0.8921197056770325,0.8704403638839722,0.6116642355918884,0.07069427520036697,0.986375093460083,0.7427163124084473,0.467675119638443,0.052502598613500595,0.22215776145458221,0.10557449609041214,0.06722371280193329,0.9945823550224304,0.03128309175372124,0.6831439733505249,0.6926738023757935,0.9735440015792847,0.6368395090103149,0.6651820540428162,0.7425724267959595,0.9182178974151611,0.7131311893463135,0.4528365135192871,0.9490969777107239,0.4765200912952423,0.8547661304473877,0.9946430921554565,0.8948835730552673," ","[(7,)]","[(3,)]",['-'],['-'],"[(8, 7, 9, 10, 11, 12, 5, 6), (7,), (8, 7, 9, 10), (6, 7, 8, 9, 10, 11, 12, 5), (6, 7, 8, 9, 10, 11, 12, 5)]",['-'],"[(1, 2, 3, 4, 5, 6, 7, 9, 11, 12, 13, 20, 21, 22), (8, 7, 9, 10, 11, 12, 5, 6), (8, 7, 6, 5, 12, 11, 9)]","[(3,), (3,), (3,)]",0.946,0.225,0.927,0.858,0.605,0.946,0.749 O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,862.2,800.1573626337564,1.0775380447191378,20,12,347.96,9,331,14,20,0,48,0.1875,12,1,0.095,5.403,0.333,185.143,1.023,"[(5, 4, 3, 9, 8, 7, 60, 61, 59)]","[(1, 2, 15, 17, 30, 31, 32, 33, 34, 35, 36, 37, 51, 52)]",['-'],['-'],1,0,1,1,-3.6309794486902742,1.547679613012288,1.0756768888631767,243.4397866103531,376.402022054908,5.602154839872653,4.719890504312998,-6.548324498210926,-5.065454551121121,1.0,8.273509100042986e-10,0.011188946664333344,0.9576291218400002,0.00012612342834472656,0.954780351370573,0.8028135299682617,0.9999991655349731,1.0,8.844051535561448e-07,1.3070476256871189e-07,1.8569401571966182e-09,0.7684313654899597,73.54887530351498,-0.44985588694016065,24.384599344398847,4.0953924415132806e-15,0.0005599638679996133,1.401517597735632e-21,1.0804749734077013e-14,1.1178528805735888e-12,4.2995419507682597e-13,8.16297231797545e-17,3.9543041269396406e-24,3.300140827278142e-09,6.598530993525212e-14,2.513069041754079e-08,3.5258673873006194e-33,0.2578650116920471,1.1371724959255425e-13,0.9752617435804685,6.958466226350032,0.3946506862830319,3.3162731561522807,5.224459435804515,4.1504042633877045,0.0008918275125324726,0.0002887831360567361,0.9999825954437256,0.9988853335380554,0.004084617365151644,0.003549630753695965,0.9999537467956543,0.11129586398601532,1.680078071826982e-16,0.0012397451791912317,0.005959692876785994,0.9964905381202698,0.0026523894630372524,0.9999229907989502,0.9857370853424072,0.9998255372047424,0.9999262094497681,0.1529131531715393,0.6895367503166199,0.2456318885087967,0.03357341140508652,0.030161259695887566,0.00013523059897124767,0.0021404018625617027,0.5260408520698547,1.966559466382023e-06,2.1402591698915785e-08,0.19574010372161865,3.731649655946967e-08,1.9142942164762644e-06,0.027155403047800064,2.2042439013603143e-05," ","[(27, 28, 29)]",['-'],['-'],['-'],"[(7, 60, 61, 59), (27,)]","[(27,), (31, 30, 29)]","[(6, 5, 4, 3, 9, 8, 7)]",['-'],0.665,0.219,0.163,0.68,0.45,0.987,0.743 O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,862.2,800.1573626337564,1.0775380447191378,20,12,347.96,9,331,14,20,0,48,0.1875,12,1,0.095,5.403,0.333,185.143,1.023,"[(5, 4, 3, 9, 8, 7, 60, 61, 59)]","[(1, 2, 15, 17, 30, 31, 32, 33, 34, 35, 36, 37, 51, 52)]",['-'],['-'],1,0,1,1,-3.5968031826961124,1.548797293179197,1.3929500877737753,251.4636780981554,402.22714210744687,6.337325980398692,4.7135338675099945,-6.6025213173684,-4.990560620913682,1.0,1.1334632121773325e-09,0.04486633464694023,0.5577201843261719,0.0002734065055847168,0.9461632780730724,0.8357413411140442,0.9999974966049194,1.0,7.118563644326059e-06,3.062694418076717e-07,3.8943501756705245e-09,0.9720371961593628,76.9171903359266,-0.4220142549399375,21.26646171459719,2.2765950692304126e-16,0.9998052716255188,1.3450340360490688e-26,6.597706755928634e-12,2.6320760036495252e-16,1.7286546638572986e-09,3.307035865596748e-23,3.663086254156711e-29,8.315620902976661e-07,1.3098658200760838e-05,4.837585834138736e-07,8.402451352196192e-25,0.08529999852180481,2.8741378309445065e-13,0.9314034878649204,7.185407694955659,0.38269701382015,3.410582316920561,5.361948352368125,4.240473760513162,0.0004346251080278307,8.01347559900023e-05,0.9999638795852661,0.9995133876800537,0.0020009255968034267,0.00013356537965591997,0.9999922513961792,0.06214810535311699,1.362039736503345e-14,0.10704290121793747,0.0012609282275661826,0.999760091304779,8.616934792371467e-05,0.9999228715896606,0.997372031211853,0.9998290538787842,0.9999096393585205,0.03391636535525322,0.01874326728284359,0.21426117420196533,0.04321089759469032,0.039690494537353516,0.00024058343842625618,0.0032504654955118895,0.5913633704185486,2.641064156705397e-06,8.378481908266622e-09,0.12400391697883606,5.653110690673202e-08,1.2224122656334657e-06,0.028230948373675346,2.1567266230704263e-05," ","[(27, 28, 29)]",['-'],['-'],['-'],"[(7, 60, 61, 59), (27,)]","[(27,), (31, 30, 29)]","[(6, 5, 4, 3, 9, 8, 7)]",['-'],0.665,0.219,0.167,0.68,0.449,0.991,0.745 COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O,862.68,1018.7136107451583,0.8468327024402623,4,0,52.6,31,331,6,4,0,18,1.7222222222222223,0,1,0.051,3.952,0.559,19.0,0.888,"[(7, 6, 3, 2, 61, 62, 59, 8), (2, 3, 6, 7, 8)]",['-'],['-'],"[(7, 6, 3, 2, 61, 62, 59, 8)]",1,1,1,1,-13.884043936880866,7.77205215137603,17.759851965184456,-51.41318613919724,682.7189169852762,11.309505210782362,-0.21218410599441828,-4.688188603888747,-4.84253036115043,4.0028570680306075e-08,1.0,4.5277795401865717e-10,0.001372218132019043,4.76837158203125e-07,1.1920928955078125e-07,0.6309110820293427,1.0,1.0,2.6557358742684833e-13,0.9999998807907104,3.9799458173561675e-10,0.9991718530654907,96.58687221806689,0.18704612115499586,2.007707277977201,0.0004227814497426152,1.7741646374247466e-08,0.09509176015853882,0.9999946355819702,0.7279816269874573,0.03948220983147621,2.7189636853108823e-07,0.9999971389770508,0.9994351267814636,0.12299635261297226,0.04947545379400253,6.096400601402801e-20,0.43940165638923645,0.9999998807907104,5.369159755500416,1.0305978336160126,-0.10854725677638588,6.402981666627943,9.308179388543142,9.05321734239443,0.1641879379749298,0.6038335561752319,0.015387042425572872,0.003861677832901478,0.025060750544071198,0.7867087721824646,0.9998175501823425,0.0033205715008080006,9.266173384148146e-10,0.0054886783473193645,0.9957424998283386,0.9865486025810242,0.5029410719871521,0.7329897284507751,0.8434360027313232,0.9882919192314148,0.9903637766838074,0.2842901945114136,0.6865249276161194,0.5770165324211121,0.27644383907318115,1.878175055480824e-07,9.440939902560785e-05,6.272132964113553e-07,3.1721569939691108e-06,3.2686645567991945e-07,4.055126012758592e-09,0.9997889399528503,6.237215711735189e-05,0.0005621446180157363,6.830116035416722e-05,0.010227641090750694," ","[(0, 1, 2), (2, 61, 62, 59)]","[(2,)]",['-'],['-'],"[(2,), (6,), (2, 3, 6, 4), (2,), (8, 6, 9, 59, 61, 62), (2, 61, 3, 6, 8, 7)]","[(2, 3, 6, 7, 8), (2, 3, 6, 7, 8, 59, 61, 62), (2,)]","[(2, 3, 6), (7, 6, 3, 2, 61, 62, 59, 8)]","[(2,), (2, 3, 6, 7, 8)]",1.0,0.095,0.3,0.002,0.667,0.707,0.097 COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(O)c(OC)c2)ccc1O,330.18,356.7053996489156,0.9256377961336638,4,2,58.92,7,331,6,4,0,12,0.5833333333333334,2,0,0.8,2.864,0.4,28.0,0.573,"[(15, 14, 13, 12, 11, 19, 16, 17), (1, 2, 3, 4, 20, 21, 22)]",['-'],"[(12, 11, 19, 16, 14, 13, 15, 17, 18)]",['-'],0,0,0,0,-3.18908458130637,2.770885762901995,2.9558545604861193,99.38708411501796,305.99875432241765,8.624980502928825,5.791761010658944,-5.14743515837105,-4.744640461105143,0.008296795189380646,0.0458931066095829,0.13536222279071808,0.0005069971084594727,0.5769092738628387,0.995767034124583,0.9996234104037285,0.9885072708129883,0.992489755153656,0.768886148929596,0.8986502289772034,7.11867187419557e-06,0.3010656237602234,87.93451081743936,-0.24723885404192272,14.378695447988147,0.0017422073287889361,0.06806184351444244,0.8789375424385071,1.0,0.9999711513519287,0.9617359042167664,0.9999669790267944,0.3237867057323456,0.9258873462677002,0.9999998807907104,1.0,0.0011563226580619812,1.0,0.9983912110328674,7.311182762605445,1.2322384622354317,1.809578122879963,4.333683302811372,5.520279846770284,4.921933572541256,0.353304386138916,0.876691997051239,0.15725168585777283,0.26991915702819824,0.11998586356639862,0.09492653608322144,0.9307903051376343,0.19261649250984192,0.956821620464325,0.9986530542373657,0.10818533599376678,0.46268996596336365,0.18718942999839783,0.43421295285224915,0.2532919645309448,0.5394885540008545,0.00509741110727191,0.19522295892238617,0.46062350273132324,0.47502651810646057,6.20656501268968e-05,0.0005076450179331005,0.001430728705599904,0.0016499211778864264,0.027134040370583534,0.0013661048142239451,0.00882418267428875,0.1149928867816925,1.6861136828083545e-05,0.7044961452484131,0.9925314784049988,0.01351930946111679," ",['-'],['-'],['-'],['-'],"[(15, 14, 16, 17, 18, 19, 11, 12, 13), (3,), (3, 2, 1, 22, 23, 21, 20, 4), (14, 15, 16, 17, 18, 19, 11, 12, 13)]",['-'],"[(15, 14, 13, 12, 11, 19, 16)]",['-'],0.462,0.086,0.011,0.101,0.643,0.298,0.24 CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,302.15,322.11342920120103,0.9380236047571573,4,4,80.92,5,331,6,4,0,12,0.4166666666666667,2,0,0.637,3.027,0.333,28.0,0.688,"[(7, 6, 5, 4, 3, 10, 8, 9), (7, 6, 5, 4, 3, 10, 8)]",['-'],"[(3, 4, 5, 6, 8, 10, 9, 7)]","[(3, 4, 5, 6, 8, 10, 9, 7)]",0,0,0,0,-3.6783702604352446,3.6421258237312757,3.6271177989346266,168.45556347423496,314.306000640266,8.578458412622503,5.47553850363329,-5.084911166025459,-4.787334051097524,0.014352038502693176,0.0015739991795271635,0.006639011669903994,0.011033594608306885,0.9871141808107495,0.9987510569626465,0.9999576763730147,0.8830636739730835,0.9810567498207092,0.9229068756103516,0.6109263896942139,0.05426699295639992,0.9428002834320068,85.50338020677835,-0.22579806943671635,14.210327641066801,5.757351573265623e-06,0.00023660277656745166,0.006476801820099354,0.9999653100967407,0.9993966817855835,0.6053279638290405,0.9185529947280884,0.7663988471031189,0.9990096092224121,0.994857668876648,0.9998132586479187,8.524605073034763e-05,1.0,0.9998906850814819,19.55145902445435,1.8976038097488264,1.7393613288372616,5.095281730040088,5.850578361805199,5.587007446253824,0.459225594997406,0.9653161764144897,0.08255406469106674,0.1662701964378357,0.08845726400613785,0.532379686832428,0.9966854453086853,0.05865594372153282,0.08342698961496353,0.951907753944397,0.14469854533672333,0.5034487247467041,0.013896980322897434,0.9445726275444031,0.018802473321557045,0.00815810076892376,0.07169725745916367,0.010134429670870304,0.9798756837844849,0.6099172830581665,0.08120395243167877,0.0011812684824690223,0.003398267086595297,0.00616544671356678,0.05796557292342186,0.9981489181518555,0.006032069679349661,0.9195648431777954,1.1805543181253597e-05,0.9934872388839722,0.9992026686668396,0.02818293869495392," ","[(6,)]",['-'],['-'],['-'],"[(7, 6, 8, 9, 10, 3, 4, 5), (6,), (7, 6, 8, 9), (5, 6, 7, 8, 9, 10, 3, 4), (5, 6, 7, 8, 9, 10, 3, 4)]",['-'],"[(7, 6, 8, 9, 10, 3, 4, 5), (7, 6, 5, 4, 3, 10, 8)]",['-'],0.914,0.235,0.004,0.099,0.685,0.741,0.81 COc1cc(C[C@@H](C)[C@@H](C)Cc2cc(O)c(OC)c(OC)c2)cc(O)c1OC,390.2,408.87782399961134,0.954319302971958,6,2,77.38,9,331,6,6,0,12,0.75,2,0,0.669,3.207,0.455,32.0,0.726,"[(14, 13, 12, 11, 21, 18, 15, 16), (1, 2, 3, 4, 22, 23, 25)]",['-'],"[(4, 3, 2, 25, 23, 22, 24, 26, 27)]",['-'],0,0,0,0,-3.7497214225060818,2.8383027434467376,2.802867323747061,127.48332092863566,295.8496870294179,8.635680160533038,5.813955750809212,-5.197989791443951,-4.748785982476791,0.0018902923911809921,0.5382137298583984,0.042699817568063736,0.00011348724365234375,0.25523120164871216,0.9911480313166976,0.9973993019666523,0.18640360236167908,0.3256884813308716,0.5680922269821167,0.995465874671936,0.0029891603626310825,0.5728334784507751,87.35554123445702,-0.31186719137417585,12.740641450173168,0.00011619157885434106,0.72721266746521,0.13317742943763733,1.0,0.9999990463256836,0.9999951124191284,0.9966412782669067,0.25895532965660095,0.9931721687316895,1.0,1.0,0.008886998519301414,1.0,0.9999933242797852,5.575444146224126,1.0515651005110103,1.970893231050975,4.2080017377127605,5.939789423860173,4.959605313054586,0.28696581721305847,0.8165557384490967,0.4225320518016815,0.19796384871006012,0.1400950402021408,0.09550004452466965,0.86635422706604,0.2202107012271881,0.8947056531906128,0.9941253662109375,0.19027121365070343,0.5497120022773743,0.30678829550743103,0.5934897661209106,0.44224438071250916,0.5789566040039062,0.005805404856801033,0.25156551599502563,0.4781094491481781,0.36363181471824646,3.8115226743684616e-06,0.004645636770874262,0.0002112718648277223,0.0006210541469044983,0.03723036125302315,0.0003096312575507909,0.004904100205749273,0.012301452457904816,9.568361565470695e-05,0.02394433133304119,0.9982247948646545,0.022992558777332306," ",['-'],['-'],['-'],['-'],"[(0, 1, 2, 25, 26, 27, 23, 22, 4, 3), (14, 13, 15, 18, 19, 20, 21, 11, 12), (14, 13, 15, 16, 17, 18, 21, 11, 12), (2,), (2, 25, 26, 23, 24, 22, 4, 3), (13, 14, 15, 16, 17, 18, 21, 11, 12)]",['-'],"[(14, 13, 12, 11, 21, 18, 15)]",['-'],0.406,0.013,0.028,0.312,0.435,0.552,0.223 COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O,686.28,652.627027857606,1.0515653975485315,16,10,257.68,15,331,6,16,0,24,0.625,12,0,0.095,4.901,0.625,101.538,0.999,"[(39, 38, 37, 36, 35, 43, 40, 41), (1, 2, 3, 4, 44, 45, 46)]","[(12, 13, 14, 15, 16, 17, 18, 19, 26, 27, 28, 29, 30, 31)]","[(36, 35, 43, 40, 38, 37, 39, 41, 42)]",['-'],1,0,1,1,-1.9103895836970355,-0.09969694412483765,-0.8345982166640384,203.85096067208872,400.77108867773825,8.601511098779792,4.933686345043668,-6.449841381776231,-5.284343704621522,0.7471619844436646,0.0001437060273019597,0.9414198398590088,0.9452399834990501,0.9283109456300735,0.9999954947584229,0.9999427559887408,0.9999998807907104,0.9999996423721313,0.40924376249313354,0.000692451314534992,3.392584062567039e-07,0.017073174938559532,65.89161675939175,-0.3867764631245516,34.41115707787928,1.0932390548390458e-09,1.8744040062301792e-05,2.3892980607342906e-06,0.732265055179596,0.007360771764069796,0.00011125305172754452,6.896924560351181e-07,3.273147012805566e-05,0.0022298702970147133,0.26054471731185913,0.016387706622481346,6.348792147103483e-19,0.999997615814209,0.06415858864784241,1.5127727827947535,3.590656326721683,0.6798589812359435,3.389663071205716,5.108477886821377,4.085687150543079,0.03794531524181366,0.04168742522597313,0.9413624405860901,0.9415596127510071,0.0013162856921553612,0.005124811083078384,0.9998552799224854,0.04816724732518196,4.1303901965328293e-10,0.0007473168661817908,0.0029712060932070017,0.7774311900138855,0.008415770716965199,0.9973219037055969,0.3226187527179718,0.9267948269844055,0.07165756076574326,0.15457552671432495,0.88004469871521,0.7504833936691284,0.21646858751773834,0.5442401170730591,0.43465784192085266,0.11799098551273346,0.33986952900886536,0.12956459820270538,0.0006076028803363442,0.1903190165758133,0.01821831427514553,0.27547210454940796,0.2556348443031311,0.18382951617240906," ","[(7, 8, 9)]",['-'],['-'],['-'],"[(9,), (39, 38, 40, 41, 42, 43, 35, 36, 37), (3,), (3, 2, 1, 46, 47, 45, 44, 4), (38, 39, 40, 41, 42, 43, 35, 36, 37)]","[(9,), (13, 12, 11)]","[(39, 38, 37, 36, 35, 43, 40)]",['-'],0.471,0.045,0.009,0.127,0.15,0.191,0.143 C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,266.13,299.2600574027365,0.8892934202770972,2,2,40.46,5,331,6,2,0,14,0.35714285714285715,0,0,0.795,2.49,0.111,12.0,0.685,"[(7, 6, 5, 4, 3, 19, 8)]",['-'],['-'],['-'],0,1,0,0,-3.262116513345651,3.2582543812739164,3.691275588087068,59.54993682184674,276.5387942987166,9.994734153846586,4.886221914565665,-4.611011569639259,-4.672156328299026,0.0013384305639192462,0.3564434349536896,4.2384695575492515e-07,0.06389743089675903,0.9998657781252405,0.9999832524044905,0.9991521329502575,0.9999710321426392,0.9996125102043152,0.9205424785614014,0.9995802044868469,0.0035181103739887476,0.17738784849643707,92.41476559923215,0.34245604317976575,10.567049168671227,0.9993453621864319,0.00018316999194212258,0.99661785364151,0.34421080350875854,0.06723196059465408,1.0,0.0003373766376171261,0.9999345541000366,0.9967296123504639,2.0233699160598917e-07,0.995543897151947,0.02805144339799881,1.0,0.00535458093509078,13.041399386817464,1.3487975000511134,1.2423780821255668,3.7369357878498817,4.500379837577448,4.072541946084064,0.09041611850261688,0.7450128197669983,0.4221752882003784,0.4612455368041992,0.5301490426063538,0.6490074396133423,0.9604862332344055,0.4311966300010681,0.4764253497123718,0.9860679507255554,0.950578510761261,0.31146007776260376,0.5247105360031128,0.18441835045814514,0.04895705729722977,0.1593008041381836,0.4071381390094757,0.09319091588258743,0.5995882749557495,0.642827570438385,0.0017887675203382969,0.000529962417203933,1.6235941075137816e-05,0.0004704863531515002,0.021775854751467705,0.00029753378476016223,7.813235242792871e-06,0.09840686619281769,8.893914582586149e-08,0.009319900535047054,0.015414894558489323,1.3537103313865373e-06," ","[(6,)]",['-'],['-'],['-'],"[(7, 6, 8, 9, 17, 18), (6, 7, 5, 4, 3, 2, 1, 0, 19, 8)]",['-'],"[(7, 6, 5, 4, 3, 19, 8), (1, 0)]",['-'],0.883,0.172,0.734,0.226,0.94,0.112,0.178 C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1,266.13,299.2600574027365,0.8892934202770972,2,2,40.46,5,331,6,2,0,14,0.35714285714285715,0,0,0.795,2.442,0.111,12.0,0.879,"[(7, 6, 5, 4, 3, 19, 8)]",['-'],['-'],['-'],0,1,0,0,-3.4880845921461168,3.462340924618064,3.8018286872496367,90.14930744646155,309.2263296779867,9.604367328342562,4.437422997268003,-4.610539757348378,-4.671777811606882,0.0012514240806922317,0.591784656047821,2.1033754293853235e-08,0.02486485242843628,0.9999771079310449,0.9999921981643638,0.9977073688060045,0.9999423027038574,0.9996272325515747,0.9735662341117859,0.9998781681060791,3.2804906368255615e-05,0.05228382721543312,93.35470713350647,0.3275044929306199,10.139523684545185,0.9914277791976929,3.454015313764103e-05,0.9904149770736694,0.06614289432764053,0.054153893142938614,1.0,0.0001927279809024185,0.9999840259552002,0.9975454211235046,1.1839331293117539e-08,0.9999746084213257,0.4221116602420807,1.0,0.0792432352900505,13.722315418072576,1.0542976868466913,1.3457887067601448,3.794817043153325,4.573442841343613,4.10946121370229,0.11004184931516647,0.7627946138381958,0.4809233844280243,0.5038766860961914,0.6273282170295715,0.6779584884643555,0.9494292140007019,0.5051648616790771,0.376501202583313,0.9860600233078003,0.9731295108795166,0.38216641545295715,0.6477084159851074,0.19496408104896545,0.05678292736411095,0.14994338154792786,0.7051914930343628,0.08267656713724136,0.5423862934112549,0.7329652905464172,0.41550758481025696,0.0009468829957768321,0.00010524344543227926,0.1016630232334137,0.039111316204071045,0.002144254045560956,0.005643711891025305,0.4363197386264801,7.367026228166651e-06,0.04166240245103836,0.7988200783729553,0.00024870887864381075," ",['-'],['-'],['-'],['-'],"[(6, 7, 5, 4, 3, 2, 1, 0, 19, 8)]",['-'],"[(7, 6, 5, 4, 3, 19, 8), (1, 0)]",['-'],0.92,0.624,0.662,0.363,0.942,0.09,0.164 C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C,356.16,371.59869392877994,0.9584533148769924,5,0,53.99,6,331,9,5,0,18,0.3333333333333333,3,1,0.727,4.064,0.381,64.138,2.222,"[(4, 3, 10, 11, 9), (18, 17, 16, 15, 14, 23, 20)]",['-'],['-'],['-'],0,0,0,0,-3.8849977862618656,2.99289504411999,2.895155132067358,101.17140021437525,293.0946741441767,8.817329507909152,5.007943782175133,-4.8107063142368425,-4.717654293090617,0.004078376106917858,0.9969614148139954,0.001876313122920692,0.07897186279296875,0.21383124589920044,0.9109929800033569,0.8377698510885239,0.999671459197998,0.9986644983291626,0.888087272644043,0.9861168265342712,0.02261093258857727,0.48551276326179504,90.61861168469298,0.23641347938059387,9.393843628147694,0.0018294479232281446,0.9989804625511169,0.7644394040107727,0.9866347312927246,0.8137537837028503,0.04096587747335434,0.0010121529921889305,0.00039394156192429364,0.9023429751396179,0.1206294521689415,1.0,2.328616574232001e-06,0.999998927116394,0.014081139117479324,7.493878248248482,1.7813859867631328,1.5646337869268885,3.9379098737940437,5.921351594620958,5.0214672231691475,0.09403394162654877,0.5244407653808594,0.7893733978271484,0.5273562073707581,0.6433312296867371,0.5395576357841492,0.907931923866272,0.812506914138794,0.41464662551879883,0.9605059027671814,0.8280473947525024,0.5903133153915405,0.7870490550994873,0.26889747381210327,0.2933576703071594,0.41720154881477356,0.8673425912857056,0.13485468924045563,0.117836594581604,0.3468906283378601,0.06965111196041107,0.046217162162065506,0.00010294502862961963,0.003871167078614235,0.02010311931371689,4.9026362830772996e-05,2.6743255148176104e-05,0.03431059420108795,0.00015963481564540416,0.0029060342349112034,0.06288164854049683,0.0016488517867401242," ","[(5, 6, 7), (3, 10, 11, 9)]","[(10, 11, 9, 8)]",['-'],['-'],"[(19, 18, 17, 20, 21, 22, 23, 14, 15, 16), (9, 8, 5, 12), (16, 17, 18, 20, 21, 23, 14, 15)]","[(4, 3, 10, 11, 9), (4,)]","[(4, 3, 10), (1, 0)]","[(4, 3, 10, 11, 9)]",0.314,0.404,0.085,0.221,0.366,0.047,0.184 COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,400.12,380.8564568877679,1.0505795366308015,8,2,103.68,3,331,16,8,0,26,0.11538461538461539,4,1,0.755,3.814,0.381,95.586,1.66,"[(28, 27, 24, 23, 4, 3, 2, 1), (16, 17, 18), (1, 2, 3, 4, 23, 24, 27)]",['-'],"[(3, 4, 23, 24, 27, 2, 28, 25, 26)]",['-'],0,0,1,0,-3.910549698569283,1.8134543944708836,1.49510131273696,207.4107873780589,357.2380192481987,7.119756679156719,4.025450744925285,-5.374484005859712,-4.894333468735253,0.14224137365818024,0.030489971861243248,0.01939765363931656,2.86102294921875e-06,0.0017927885055541992,4.5299530029296875e-06,0.020186543464660645,0.5972524881362915,0.038874756544828415,0.00016299622075166553,0.9757633209228516,0.5671324729919434,0.9815969467163086,97.51488892972363,-0.32079680723070536,2.5752322538678394,0.004290042910724878,0.006217184476554394,0.9941622614860535,0.9932982325553894,0.42894890904426575,0.02478441782295704,0.8901476263999939,1.3006434528506361e-05,0.9898591637611389,0.9362216591835022,0.9999579191207886,4.9318202854919946e-09,0.40107396245002747,0.46627676486968994,5.9969748772378955,3.002717952584522,0.4783286553955959,3.2482647901683284,4.490199127031633,3.767819946245495,0.12258540838956833,0.5347430109977722,0.9452545642852783,0.6961177587509155,0.5806139707565308,0.789628803730011,0.8597391247749329,0.7602505683898926,0.00018464983440935612,0.3744889497756958,0.7220512628555298,0.7316470742225647,0.5458883047103882,0.7626391649246216,0.82501620054245,0.9542962908744812,0.9779404401779175,0.3985799551010132,0.4990291893482208,0.5145109295845032,0.9938845038414001,0.035553231835365295,0.1600329875946045,0.3182277977466583,0.07871410250663757,0.019800400361418724,0.0005033446941524744,0.7283475399017334,0.8933690786361694,0.6893447637557983,0.940981388092041,0.9961552023887634," ",['-'],['-'],['-'],['-'],"[(28, 27, 24, 25, 26, 23, 4, 3, 2), (3,), (2, 27, 28, 24, 25, 23, 4, 3), (27, 28, 24, 25, 26, 23, 4, 3, 2)]","[(15,), (13, 12, 14), (4, 5), (19, 17, 18, 16, 15)]","[(21, 20, 9, 10, 11, 6, 7, 8, 22), (28, 27, 24, 23, 4, 3, 2)]",['-'],0.495,0.173,0.14,0.042,0.068,0.233,0.73 COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,534.21,513.6395080331251,1.0400485002519477,11,4,145.53,8,331,8,11,0,27,0.2962962962962963,9,0,0.384,4.402,0.556,105.714,1.397,"[(1, 2, 3, 4, 5, 34, 35)]",['-'],['-'],['-'],1,0,1,1,-2.2215667134861654,0.484650167798258,-0.11307239039139061,183.70587240437845,374.9731323714401,9.809005685432354,4.9753902874198594,-5.387867175530724,-5.003642702413008,0.03707238659262657,0.000789941637776792,0.3576001822948456,0.06889230012893677,0.026486873626708984,0.9243212342262268,0.8643840998411179,0.9998158812522888,0.9999065399169922,0.28368130326271057,0.014736158773303032,0.054495327174663544,0.5562296509742737,74.05265034320973,-0.3343055604621592,24.810329451602307,9.334018280515721e-11,0.9588971734046936,3.884782415752852e-07,0.9986864924430847,6.877861596876755e-05,3.795600787270814e-05,5.809538834000705e-06,8.19780780147994e-06,0.0034670066088438034,0.9941019415855408,0.025877976790070534,1.416743502546725e-17,0.01953432522714138,0.004154043737798929,2.711128787961707,4.320003455976296,1.1027390474010863,3.3112095940462227,4.715983437939003,3.8739861885774274,0.043959155678749084,0.08474916219711304,0.9941340088844299,0.9682466387748718,0.0423816442489624,0.022638609632849693,0.9980250597000122,0.3802599310874939,1.689277996774763e-05,0.16431747376918793,0.02784137800335884,0.8922980427742004,0.05450903996825218,0.9130176305770874,0.6692995429039001,0.8749229311943054,0.8201144337654114,0.21271847188472748,0.5356925129890442,0.26863527297973633,0.12517790496349335,0.400274395942688,0.005382318049669266,0.05245997756719589,0.19712337851524353,0.0005631488165818155,3.5005773497687187e-06,0.0186162069439888,0.002256832318380475,0.0025340456049889326,0.06416875869035721,0.04499370604753494," ","[(6, 7, 8)]",['-'],['-'],['-'],"[(0, 1, 2, 35, 36, 37, 34, 5, 4, 3), (19,), (3, 2, 1, 35, 36, 34, 5, 4)]","[(6,), (23, 22, 21)]",['-'],['-'],0.548,0.343,0.069,0.049,0.1,0.019,0.033 COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,414.13,398.1524421116252,1.0401292474903252,8,1,92.68,4,331,16,8,0,26,0.15384615384615385,4,1,0.763,3.752,0.409,94.839,1.515,"[(16, 17, 18), (1, 2, 3, 4, 23, 24, 27)]",['-'],['-'],['-'],0,0,1,0,-3.904237040789055,2.0281728129011567,1.72855287730545,189.49776673498025,344.95394603222235,6.856099024424606,4.490554634585661,-5.073230270154256,-4.762298160441557,0.300578236579895,0.019924825057387352,0.002854669699445367,3.933906555175781e-06,0.011515676975250244,2.086162567138672e-05,0.09763646125793457,0.25756365060806274,0.5653998255729675,0.001813305076211691,0.9925325512886047,0.9937517046928406,0.9980705380439758,97.4095183081183,-0.295280873438472,2.820402725813069,0.0008721675840206444,0.007851140573620796,0.6620093584060669,0.952153742313385,0.9173552989959717,0.0006187001126818359,0.6712239980697632,1.653443632676499e-06,0.9984295964241028,0.9948380589485168,0.9999998807907104,4.814278749959433e-12,0.6027339100837708,0.5018491744995117,4.8393074310054125,2.3534047711390893,0.836619662931421,3.2841775821531765,4.928835312362295,3.920472800709907,0.1666846126317978,0.6110326051712036,0.9943934679031372,0.8433108925819397,0.8952177166938782,0.8086562156677246,0.9945823550224304,0.8599532246589661,0.0004071504226885736,0.14104267954826355,0.9616090655326843,0.8559406399726868,0.9014537930488586,0.801041841506958,0.9495256543159485,0.9906238913536072,0.9934432506561279,0.7265641093254089,0.9624900221824646,0.7341944575309753,0.9723795056343079,0.07297641783952713,0.11092275381088257,0.4433060586452484,0.09430351108312607,0.005125153809785843,0.00035385380033403635,0.5392357110977173,0.9111324548721313,0.17194415628910065,0.9442979693412781,0.991071343421936," ",['-'],['-'],['-'],['-'],"[(0, 1, 2, 27, 28, 29, 24, 23, 4, 3), (2, 27, 28, 24, 25, 23, 4, 3)]","[(15,), (13, 12, 14), (4, 5), (19, 17, 18, 16, 15)]","[(21, 20, 9, 10, 11, 6, 7, 8, 22)]",['-'],0.41,0.069,0.19,0.041,0.064,0.009,0.914 COc1ccc(C(=O)O[C@H](c2ccc(OC)c(OC)c2)[C@@H](C)C(C)=O)cc1OC,402.17,412.3951330556183,0.9752054953222756,7,0,80.29,10,331,6,7,0,14,0.7142857142857143,2,0,0.59,2.92,0.364,32.0,0.431,"[(1, 2, 3, 4, 5, 6, 7), (1, 2, 3, 4, 5, 25, 26)]",['-'],['-'],['-'],0,0,1,0,-3.9223309039768344,2.86777858850434,2.5752144624350435,106.87413415970758,310.8294041113834,8.158760222264045,4.391682234239305,-4.7686664763455875,-4.672528848883935,0.04072609916329384,0.98707515001297,0.007487863767892122,0.0004843473434448242,0.0023476481437683105,0.0018098950386047363,0.23764288425445557,0.8458923697471619,0.9996242523193359,0.8434218764305115,0.9995282888412476,7.279460987774655e-05,0.9634445905685425,96.11309331881992,0.1948614765256009,3.317510842951331,6.629117706324905e-05,0.25603893399238586,0.8514152765274048,0.9994719624519348,0.9159935116767883,0.00027177605079486966,0.0006061721942387521,4.185534271528013e-05,0.961255669593811,0.9999992847442627,0.9999964237213135,4.6579959445125496e-08,0.999613344669342,0.5686113834381104,8.299145880962506,1.084168111286287,0.8287980274214833,3.651551873966838,4.605430358222043,4.254560782359259,0.10353616625070572,0.5207400321960449,0.8349891304969788,0.4527541995048523,0.29107603430747986,0.2624823749065399,0.6746071577072144,0.6906301379203796,0.29589709639549255,0.9401171803474426,0.5221635699272156,0.33945131301879883,0.8190823197364807,0.16534215211868286,0.3689109683036804,0.4991309940814972,0.5228269696235657,0.11656155437231064,0.09547002613544464,0.19947010278701782,0.03480929136276245,0.04122989624738693,0.017741093412041664,0.01092560961842537,0.22707818448543549,0.010231522843241692,0.0010048949625343084,0.11249562352895737,0.0346466600894928,0.007079595699906349,0.9478967785835266,0.6967974305152893," ","[(20, 22, 24, 23)]",['-'],['-'],['-'],"[(0, 1, 2, 26, 27, 28, 25, 5, 4, 3), (20, 22, 24, 23), (3, 2, 1, 26, 27, 25, 5, 4), (5, 6, 7, 8, 9, 10)]","[(20, 22, 24, 23)]","[(20, 22, 24, 23)]",['-'],0.088,0.499,0.031,0.355,0.384,0.103,0.18 COc1ccc(C(=O)O[C@H](c2ccc(OC)c(OC)c2)[C@H](C)C(C)=O)cc1OC,402.17,412.3951330556183,0.9752054953222756,7,0,80.29,10,331,6,7,0,14,0.7142857142857143,2,0,0.59,2.92,0.364,32.0,0.431,"[(1, 2, 3, 4, 5, 6, 7), (1, 2, 3, 4, 5, 25, 26)]",['-'],['-'],['-'],0,0,1,0,-4.089947548396525,2.916491073436198,2.632176414973204,112.45922713303464,313.51764701607306,8.437331464311837,3.9907986068533945,-4.7375944648849355,-4.629403421153261,0.018524538725614548,0.9490575790405273,0.013318641111254692,0.01027059555053711,0.02752852439880371,0.011098742485046387,0.5178686082363129,0.5808854699134827,0.9985395669937134,0.7461055517196655,0.9929795861244202,0.0004095987242180854,0.9549750685691833,96.43040421663119,0.006698346978168065,2.9821715361839547,0.00011359494237694889,0.5455990433692932,0.7310794591903687,0.9991269707679749,0.7720833420753479,0.000917716883122921,0.001410015276633203,0.0001332187675870955,0.9714095592498779,0.999997615814209,0.9997262358665466,4.0046867866294633e-07,0.9982995390892029,0.664404034614563,8.104142605751719,1.085692755883613,0.8260624543266366,3.768094238143897,4.553917110825222,4.333788343119458,0.08836564421653748,0.49700456857681274,0.7397834658622742,0.5100331902503967,0.3367229104042053,0.22104211151599884,0.644767165184021,0.6107549667358398,0.16434013843536377,0.885951042175293,0.4126558303833008,0.3313257098197937,0.8554890155792236,0.1683349758386612,0.34184035658836365,0.399596244096756,0.6114548444747925,0.12534689903259277,0.15630243718624115,0.2558591365814209,0.050046157091856,0.021619679406285286,0.006186396349221468,0.02366763912141323,0.23874235153198242,0.00974364671856165,0.0014569382183253765,0.0978025421500206,0.05773502215743065,0.011557827703654766,0.8954172134399414,0.6336838603019714," ","[(20, 22, 24, 23)]",['-'],['-'],['-'],"[(0, 1, 2, 26, 27, 28, 25, 5, 4, 3), (20, 22, 24, 23), (3, 2, 1, 26, 27, 25, 5, 4), (5, 6, 7, 8, 9, 10)]","[(20, 22, 24, 23)]","[(20, 22, 24, 23)]",['-'],0.086,0.57,0.034,0.382,0.384,0.108,0.18 COc1ccc2cc1-c1cc(ccc1O)CC1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)C5C2)CCN1C,576.26,597.0674040046614,0.9651506616085527,7,1,63.63,2,331,28,7,0,43,0.046511627906976744,2,1,0.247,5.794,0.333,143.333,1.454,['-'],['-'],['-'],['-'],0,1,1,1,-5.236198160049382,3.3894317688573574,4.007322800904904,256.6875109775247,424.87158308643797,12.747148428993071,7.485464584453918,-4.819606805187282,-4.78028223145605,0.059584032744169235,0.0546281673014164,0.40847039222717285,0.00038063526153564453,0.26344168186187744,0.3894098997116089,0.9929176159203053,0.10097506642341614,0.8367671370506287,0.3850941061973572,0.9982796907424927,0.9620953798294067,0.9917665123939514,70.19453489286637,0.3433168941884631,26.679831856236486,0.002149953506886959,0.9989261031150818,0.00010269197082379833,0.9997554421424866,7.189635766735591e-07,0.8994742035865784,0.0009535649442113936,0.9999719858169556,0.0005535330856218934,0.993895947933197,0.15371331572532654,0.9605908989906311,0.0011678698938339949,0.037839196622371674,11.980344275223926,2.645950816385039,1.7963169518567634,4.790750364568885,6.17506987154879,5.515358309799214,0.8987295627593994,0.8463895320892334,0.006153744645416737,0.8311747312545776,0.7486940622329712,0.9768003225326538,0.9163999557495117,0.8738524913787842,8.751080748936602e-09,0.0007492685690522194,0.9747991561889648,0.5412943959236145,0.6160678863525391,0.9549506306648254,0.06945732980966568,0.1122814267873764,0.5185261964797974,0.07958811521530151,0.39421555399894714,0.8885109424591064,0.27276676893234253,0.06550966948270798,0.00016262999270111322,0.0039429995231330395,0.024468565359711647,0.00010200897668255493,3.7553554648184218e-06,0.022969476878643036,0.000863723864313215,0.04881792888045311,0.0012920080916956067,0.24129168689250946," ",['-'],"[(17, 0)]",['-'],['-'],"[(17, 24, 25, 23, 32, 20, 19, 18)]",['-'],"[(14, 13, 12, 11, 10, 9, 8)]","[(17,), (17,), (17, 0)]",0.999,0.0,0.683,0.892,0.002,0.911,0.155 COc1ccc2cc1-c1cc(ccc1O)C[C@@H]1NCCc3cc4c(cc31)Oc1c(c(OC)cc3c1[C@H](C2)N(C)CC3)O4,562.25,579.7714187808043,0.9697787469108947,7,2,72.42,2,331,28,7,0,43,0.046511627906976744,2,1,0.255,5.833,0.314,140.609,1.726,['-'],['-'],['-'],['-'],0,1,1,1,-4.136649138581219,2.87697492215215,3.1810020531962118,200.5535781686748,351.16470369162244,10.648380907837307,8.204201428945904,-5.328611597771238,-4.875842120008969,0.08221365511417389,0.004436997231096029,0.9543321132659912,0.0033980607986450195,0.870573565363884,0.9788567256182432,0.9991731122718193,0.8866868019104004,0.9513899683952332,0.5188342928886414,0.9764941334724426,0.13267089426517487,0.9760550856590271,77.26344593999617,0.2533865507971219,24.045845845406955,0.10400316119194031,0.999207079410553,0.002723855432122946,0.9601653814315796,1.383773451379966e-06,0.74825519323349,0.0016767834313213825,0.9998231530189514,0.018301378935575485,0.9564242959022522,0.578535258769989,0.07709835469722748,0.033884886652231216,0.017351215705275536,10.740142415480015,2.0692268260291407,1.863914038227622,4.822363786149379,6.1256175266965345,5.602878525555285,0.8527697920799255,0.8224111795425415,0.2013784795999527,0.8789655566215515,0.9609721302986145,0.9947782754898071,0.6959310173988342,0.6029873490333557,6.168171040599191e-08,0.004176100250333548,0.9883705377578735,0.8045538067817688,0.9490117430686951,0.6164546012878418,0.09674768894910812,0.8086225390434265,0.9783157110214233,0.17764845490455627,0.7067351937294006,0.658457338809967,0.8822411894798279,0.13184897601604462,0.0013405176578089595,0.10693351924419403,0.16254465281963348,0.0020225420594215393,0.0002205632335972041,0.29702228307724,0.02362181805074215,0.16236868500709534,0.19836752116680145,0.7310787439346313," ",['-'],"[(23, 0)]",['-'],['-'],"[(21, 22, 41, 23, 26, 24, 25, 20)]",['-'],"[(14, 13, 12, 11, 10, 9, 8)]","[(23,), (23,), (23, 0)]",0.999,0.245,0.767,0.977,0.001,0.726,0.187 COc1ccc2cc1-c1cc(ccc1O)CC1c3cc4c(cc3CCN1C)Oc1c(OC)cc3c(c1O4)C(C2)N(C)CC3,576.26,597.0674040046614,0.9651506616085527,7,1,63.63,2,331,28,7,0,43,0.046511627906976744,2,1,0.247,5.794,0.333,143.333,1.454,['-'],['-'],['-'],['-'],0,1,1,1,-5.236198160049382,3.3894319196812113,4.007322800904904,256.68752272209656,424.87158308643797,12.747148025977605,7.485464491912983,-4.819606805187282,-4.78028223145605,0.06460289657115936,0.05195479467511177,0.29822981357574463,0.000292360782623291,0.28577297925949097,0.48343849182128906,0.9949947814457119,0.14291633665561676,0.9118391275405884,0.351723313331604,0.9977414608001709,0.9416364431381226,0.9923713207244873,70.11678349049102,0.3457915428630409,26.622509164037396,0.005516683217138052,0.9984391331672668,0.0002148064086213708,0.9996572732925415,1.835977855080273e-06,0.8824592232704163,0.001704902620986104,0.9999685287475586,0.0005357820773497224,0.9826287031173706,0.13479143381118774,0.9599452018737793,0.000677716510836035,0.037157412618398666,12.006768720553914,2.6489503715415577,1.7949467090572904,4.789315612153039,6.174947415047611,5.517432504481626,0.8987395167350769,0.8462200164794922,0.006320264656096697,0.8322754502296448,0.7493188381195068,0.9769505262374878,0.9165064692497253,0.8740274906158447,8.73405614498779e-09,0.0007541734958067536,0.9747833013534546,0.5443397760391235,0.6196194291114807,0.9552726149559021,0.07092587649822235,0.11553654819726944,0.5189761519432068,0.08031803369522095,0.3955214321613312,0.8874440789222717,0.2196379154920578,0.07044705003499985,0.00014430085138883442,0.0027457517571747303,0.01829640381038189,6.592163845198229e-05,3.1252504868461983e-06,0.0222384724766016,0.0006736917421221733,0.03965273126959801,0.001160711981356144,0.19660517573356628," ",['-'],"[(17, 0)]",['-'],['-'],"[(18, 19, 36, 20, 27, 21, 22, 17)]",['-'],"[(14, 13, 12, 11, 10, 9, 8)]","[(17,), (17,), (17, 0)]",0.999,0.0,0.683,0.892,0.002,0.911,0.155 COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)[C@H]5C2)CCN1C,576.26,597.0674040046614,0.9651506616085527,7,1,63.63,2,331,28,7,0,43,0.046511627906976744,2,1,0.247,5.794,0.333,143.333,1.454,['-'],['-'],['-'],['-'],0,1,1,1,-5.120036682469829,3.182090522165014,3.9222662992851127,240.49209873376782,408.14627769232067,12.030540180826446,7.830629592693258,-4.845207972971858,-4.72881423297076,0.03015565313398838,0.4182572662830353,0.5783118605613708,0.0002917647361755371,0.7042469084262848,0.7692169398069382,0.9988895960850641,0.9841547012329102,0.9919098019599915,0.8566223382949829,0.9996111989021301,0.8713870644569397,0.9825369715690613,74.7502508079246,0.24153331179133314,23.970269584789307,0.14282216131687164,0.9947935938835144,0.00011186952906427905,0.9997010827064514,1.7513860939288861e-06,0.9976205229759216,0.004346214234828949,0.9999974966049194,0.006192429456859827,0.9953246116638184,0.018185196444392204,0.9142216444015503,0.06913698464632034,0.023976938799023628,12.210617441449081,2.223464177223179,1.9659580981297737,4.919192068185868,6.55499204632138,5.86308161251898,0.7145205140113831,0.7651925086975098,0.019829370081424713,0.8461187481880188,0.6177268028259277,0.9728567600250244,0.8349325060844421,0.7872354984283447,1.3828628198098158e-07,0.030278736725449562,0.7006164193153381,0.7495343089103699,0.7948594689369202,0.825126051902771,0.1529546082019806,0.31066158413887024,0.49496638774871826,0.11470146477222443,0.2378435879945755,0.7810205817222595,0.10709560662508011,0.08204503357410431,3.067430588998832e-05,9.914951078826562e-05,0.03413325175642967,1.996138053073082e-06,1.174135011439148e-08,0.00034848894574679434,6.216231849975884e-05,0.0004355782293714583,6.529636721097631e-06,0.011104735545814037," ",['-'],"[(17, 0)]",['-'],['-'],"[(17, 24, 25, 23, 32, 20, 19, 18)]",['-'],"[(14, 13, 12, 11, 10, 9, 8)]","[(17,), (17,), (17, 0)]",0.999,0.005,0.768,0.968,0.002,0.648,0.19 COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,610.3,640.2665340754928,0.9531967821514165,8,2,83.86,9,331,10,8,0,34,0.2647058823529412,2,0,0.224,3.654,0.351,113.4,0.674,"[(16, 15, 14, 13, 12, 40, 17, 18), (16, 15, 14, 13, 12, 40, 17)]",['-'],['-'],['-'],0,0,1,1,-3.9067532942039787,2.571411922030641,2.710092006691589,180.85533562613492,342.7084096763242,9.989613036321378,8.006368899447118,-4.88811629040638,-4.757102413433804,0.0004413622955325991,0.9422451853752136,0.6185253858566284,2.2172927856445312e-05,0.9948780643753707,0.9122248515486717,0.999881241019466,0.9960296154022217,0.9864444136619568,0.891331136226654,0.9999099969863892,0.1787906289100647,0.985416829586029,58.2236456929546,-0.00766158237233662,41.21261684045582,3.8040346339585085e-07,1.0,2.2880260075908154e-05,0.9999998807907104,7.653197826584801e-06,0.999376118183136,0.31223446130752563,1.0,0.4027184247970581,0.9909400939941406,0.08551526814699173,0.2985244393348694,0.8929965496063232,0.8727946877479553,12.354762178769445,2.481395878156646,1.6223489749687614,4.401232713417151,5.694462160371535,5.006756258698637,0.9090139269828796,0.7623213529586792,0.01460288092494011,0.3637610673904419,0.8136454224586487,0.9988768696784973,0.3141636848449707,0.12019867449998856,5.3410712297363716e-08,0.01155867800116539,0.891008198261261,0.9098502993583679,0.988004744052887,0.6027788519859314,0.012091564945876598,0.24905820190906525,0.9968379735946655,0.04635219648480415,0.2883981168270111,0.8840159773826599,0.09133969247341156,0.037225086241960526,3.4614771720953286e-05,3.655312684713863e-05,0.05605790391564369,1.8487478882889263e-05,1.006978145312587e-08,0.005297360010445118,1.2234887435624842e-05,0.0006763808778487146,6.280451634665951e-05,0.005070550367236137," ",['-'],['-'],['-'],['-'],"[(3, 2, 1, 7, 8, 6, 5, 4)]",['-'],"[(16, 15, 14, 13, 12, 40, 17)]",['-'],0.985,0.029,0.704,0.94,0.002,0.655,0.149 COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1,610.3,640.2665340754928,0.9531967821514165,8,2,83.86,9,331,10,8,0,34,0.2647058823529412,2,0,0.224,3.663,0.351,113.4,0.683,"[(20, 19, 18, 17, 25, 24, 21, 22), (1, 2, 3, 4, 5, 43, 44)]",['-'],"[(17, 25, 24, 21, 19, 18, 20, 22, 23)]",['-'],0,0,1,1,-3.5177950997810092,2.604815748118793,2.7681821703082496,141.1615014709612,308.0429623482534,9.294087736222451,8.301959451356872,-5.150156745553243,-4.810341883744903,5.325465463101864e-05,0.9502216577529907,0.7409844398498535,0.0002041459083557129,0.9875111179426312,0.8114466071128845,0.9981205336516723,0.9706013798713684,0.8024826645851135,0.8478143811225891,0.9980288147926331,0.7937053442001343,0.9837581515312195,53.511434412637136,-0.1407678574490704,48.25831031591672,1.0412154551886488e-06,1.0,1.70156272361055e-05,1.0,3.3775222618714906e-06,0.9999994039535522,0.503167986869812,0.9999998807907104,0.014403880573809147,0.9999780654907227,0.5626187920570374,0.992120623588562,0.4381217360496521,0.7346063256263733,7.8947934917318285,2.8430222565662016,1.6333228931710464,4.443665110940855,5.601096738223523,5.024870909621461,0.9211210608482361,0.758975088596344,0.01842712052166462,0.5947834253311157,0.8996157050132751,0.9995914101600647,0.11051059514284134,0.19350266456604004,6.95748880730207e-09,0.003038860857486725,0.9826139807701111,0.895696222782135,0.9901954531669617,0.5161935687065125,0.010055202059447765,0.5553696751594543,0.9989385008811951,0.08550454676151276,0.363143652677536,0.676163911819458,0.27724167704582214,0.09112867712974548,7.810507668182254e-05,0.0005148238269612193,0.004711573477834463,1.593187880644109e-05,2.374434870944242e-07,0.021379010751843452,4.770170562551357e-05,0.04141411930322647,0.0019377670250833035,0.03317633643746376," ",['-'],['-'],['-'],['-'],"[(20, 19, 21, 22, 23, 24, 25, 17, 18), (24,), (9, 10, 11, 34, 35, 37, 38, 8), (19, 20, 21, 22, 23, 24, 25, 17, 18)]",['-'],"[(20, 19, 18, 17, 25, 24, 21)]",['-'],0.988,0.11,0.858,0.946,0.002,0.658,0.192 COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(OC)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1,624.32,657.5625192993501,0.9494458422983554,8,1,72.86,10,331,10,8,0,34,0.29411764705882354,2,0,0.208,3.622,0.368,113.077,0.547,"[(34, 33, 32, 31, 14, 13, 12, 11), (1, 2, 3, 4, 5, 44, 45)]",['-'],['-'],['-'],0,0,1,1,-3.7310164355927053,2.755794441231289,2.840777249092855,128.3758173687907,300.0681543056672,9.282859322326974,8.19343336578682,-4.8318083268272405,-4.723402845573288,1.3213747479312588e-05,0.9973502159118652,0.8807299733161926,0.0006569027900695801,0.9858496747910976,0.6938006579875946,0.9925195360556245,0.8282133936882019,0.48129820823669434,0.9434211254119873,0.9998273253440857,0.5592916011810303,0.9689019918441772,55.51845643902341,0.03749540634862022,42.60577503058965,8.171639365173178e-08,1.0,0.0003729793825186789,1.0,0.0009834273951128125,0.9999948740005493,0.020401891320943832,1.0,0.22388812899589539,0.9999969005584717,0.5664347410202026,0.9947353005409241,0.9666146039962769,0.9316733479499817,11.908723373167842,2.686986832810662,1.7471090445398787,4.5285644231844335,6.11199721695425,5.194854167659642,0.9306085705757141,0.7606055736541748,0.01877189241349697,0.5567675828933716,0.9038584232330322,0.9995436072349548,0.07866169512271881,0.22912192344665527,1.1348546991030162e-08,0.0023107752203941345,0.9798270463943481,0.8918318748474121,0.9935925602912903,0.5194436311721802,0.014127818867564201,0.5506494641304016,0.9987689852714539,0.07607390731573105,0.25936242938041687,0.6275579333305359,0.10561016947031021,0.07391729950904846,1.854272704804316e-05,3.1199175282381475e-05,0.008177070878446102,2.2140748114907183e-06,9.630486630385349e-09,0.003601215546950698,1.6272833818220533e-05,0.0022210555616766214,7.662818097742274e-05,0.0036654616706073284," ",['-'],['-'],['-'],['-'],"[(9, 10, 11, 35, 36, 38, 39, 8)]",['-'],"[(34, 33, 32, 31, 14, 13, 12)]",['-'],0.985,0.108,0.761,0.938,0.002,0.657,0.187 O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34,264.18,270.7079176653131,0.9758857527271004,4,0,43.37,0,331,16,4,0,21,0.0,5,1,0.495,4.636,0.933,62.276,1.628,['-'],['-'],['-'],['-'],0,0,0,0,-0.08759442221224445,-0.5484615561731618,-0.33762350470257774,77.34151895901606,260.5916586447153,9.707230779274157,6.92440541606056,-5.286915143256135,-5.0209139095721005,0.005592814646661282,0.0006261951057240367,0.9999436140060425,0.28720623254776,0.7995942682027817,0.9752740226686001,0.8464084714651108,0.04489528760313988,0.0021176119334995747,6.60872814250979e-08,0.0017200704896822572,0.4243312478065491,0.1036451905965805,14.287827914013633,-0.1629063515166737,82.77047007334815,6.594471635423815e-09,0.06423405557870865,8.627245551906526e-05,0.9888639450073242,2.9344948693221795e-09,1.1215160355959597e-07,5.0450315029593185e-05,0.0004544484836515039,0.008957269601523876,0.6602488160133362,0.05757932737469673,1.3562737422034843e-07,0.00085387600120157,0.010687574744224548,6.5388990400044475,1.8909617893547124,0.6281895761428649,3.0661535883636066,4.3501395038082356,3.677290142763078,0.054243024438619614,0.14653894305229187,0.01765504665672779,0.2695349454879761,0.34455132484436035,0.9029157161712646,0.8007572293281555,0.8734018206596375,0.6683261394500732,0.981105387210846,0.9089927673339844,0.7051709890365601,0.08475522696971893,0.16794395446777344,0.39525702595710754,0.2485647201538086,0.4598132073879242,0.0411151722073555,0.0010455262381583452,0.07037341594696045,0.004530110862106085,0.20208001136779785,0.026596860960125923,0.00795013178139925,0.2777585983276367,0.0008770636632107198,0.00025073502911254764,0.001459265360608697,0.003872520290315151,0.00021715853654313833,8.811223233351484e-05,0.07963744550943375," ",['-'],['-'],"[(10, 11)]",['-'],['-'],['-'],['-'],['-'],0.033,0.0,0.041,0.0,0.025,0.238,0.018 O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34,248.19,261.9176907138226,0.9475877682167647,3,0,23.55,0,331,16,3,0,21,0.0,4,1,0.653,3.707,0.933,56.345,1.171,['-'],['-'],['-'],['-'],0,0,0,0,-1.8409015287986217,1.4595396612222833,1.337657743346699,131.18264965903808,279.4835601685546,9.31283319458792,8.404222181386075,-4.787973015270295,-4.9509443238417825,0.008814861997961998,0.02349063754081726,0.3125017285346985,1.990795135498047e-05,0.002055346965789795,0.08194100856781006,0.05416083335876465,0.9400177001953125,0.8391624689102173,0.002026989823207259,0.4869411289691925,0.23859362304210663,0.2283761352300644,11.230137885194125,-0.002038669667579228,87.92352191723958,6.201398949912118e-09,0.9680385589599609,1.2287974641367327e-05,0.9999963045120239,1.163010132643194e-09,2.1038415801144517e-11,0.5217794179916382,0.9737002849578857,0.013140344992280006,0.9999991655349731,0.9995086193084717,1.665305817226867e-17,2.7873020371771418e-05,0.7726892828941345,7.014698944117014,1.956742032844715,0.3802490216436134,2.76143723422725,4.053869352450668,3.263810085079662,0.0944564938545227,0.282277911901474,0.11996668577194214,0.49971678853034973,0.24553212523460388,0.3729444146156311,0.6864166259765625,0.5158248543739319,0.4908157289028168,0.8789274096488953,0.6374627947807312,0.5793973803520203,0.37851035594940186,0.47257083654403687,0.3975990414619446,0.3517613112926483,0.16687144339084625,0.06581376492977142,0.02761874906718731,0.16636984050273895,0.00027458369731903076,0.0001795591233531013,0.00061714684125036,0.016708683222532272,0.054022569209337234,6.567141099367291e-05,2.973883420054335e-05,0.0017842019442468882,0.2692374587059021,6.372774805640802e-05,0.00020979426335543394,0.16305381059646606," ",['-'],['-'],['-'],['-'],['-'],['-'],['-'],['-'],0.07,0.001,0.047,0.019,0.012,0.035,0.036 COc1ccc2c3ccnc4ccc(=O)n(c2c1)c43,250.07,252.25270503112068,0.9913471491580184,4,0,43.6,1,331,15,4,0,20,0.05,0,1,0.521,2.316,0.067,20.0,0.275,['-'],['-'],['-'],['-'],0,0,0,0,-3.4003692868795214,2.4693926502042673,2.208121887817782,140.9892438356398,319.24072770788666,8.368463979990883,4.568508526811887,-4.536381690419017,-4.348783879871229,0.24621684849262238,0.5193430781364441,0.27966421842575073,0.08382099866867065,0.21280336380004883,0.1448373794555664,0.5159199237823486,0.9142379760742188,0.9854118227958679,0.762226402759552,0.9884833693504333,0.03896717727184296,0.6885443925857544,89.1623413347682,-0.05335412139712603,9.581585191272206,0.9999997615814209,0.9994482398033142,0.7387394309043884,0.9832407832145691,0.4939647316932678,0.9991439580917358,0.576792299747467,0.978476345539093,0.7618752717971802,0.17637526988983154,0.43964725732803345,0.7429863214492798,0.9187930226325989,0.9435031414031982,8.448644022280678,0.806267989207192,1.4731921831749897,4.006848199463763,5.077806777330619,4.762697806512893,0.4546125829219818,0.5163300633430481,0.9362119436264038,0.9341020584106445,0.6329418420791626,0.775912880897522,0.0477791354060173,0.907080888748169,5.014683119952679e-05,0.43086591362953186,0.928335964679718,0.7612636089324951,0.9688766002655029,0.6754100918769836,0.7515949010848999,0.9261246919631958,0.9651319980621338,0.23746150732040405,0.3258877694606781,0.6834185123443604,0.8739112615585327,0.21835379302501678,0.05730073153972626,0.18527701497077942,0.30240315198898315,0.04918568208813667,0.048067882657051086,0.5108996629714966,0.692717969417572,0.5732808709144592,0.43949395418167114,0.8090373873710632," ","[(9,)]","[(18, 0), (5,)]",['-'],['-'],['-'],['-'],"[(15, 16, 17, 2, 3, 4, 5), (5, 6, 18, 15, 16)]","[(5,), (5,), (18, 0), (5,)]",0.382,0.112,0.931,0.373,0.036,0.283,0.914 COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N[C@@H]4C)ccc(O)c12,379.18,397.2042801272404,0.9546221402209802,5,4,81.95,2,331,10,5,0,22,0.09090909090909091,2,1,0.526,3.675,0.304,80.0,1.904,['-'],['-'],['-'],"[(20, 21, 15, 13, 14, 12, 10, 9, 16)]",0,0,0,0,-3.862872898435561,2.9820795409921383,3.2779619659711274,183.82398756347217,310.86576360245397,9.609550913264986,7.9668307851061195,-5.260598341206067,-4.932004227775065,0.12187846004962921,0.0012344056740403175,0.9495964646339417,1.800060272216797e-05,0.014253020286560059,0.3320435881614685,0.9610908180475235,0.9870995879173279,0.7118040323257446,0.004265436436980963,0.8617017269134521,0.1295972615480423,0.9864967465400696,90.30898007081616,0.7468803235063521,9.294611745719235,0.9998879432678223,0.9999779462814331,0.0005975557724013925,0.9110714793205261,0.01716013438999653,0.998584508895874,0.9625163078308105,0.9999791383743286,0.02052071876823902,0.2702953815460205,0.9862698912620544,0.0026450268924236298,0.026020461693406105,0.8874506950378418,1.317460230461823,1.8409788898517894,1.3424431551500846,4.269745578613786,5.119528887336475,4.901929730655602,0.16200727224349976,0.5940787196159363,0.8238974809646606,0.9000009298324585,0.789695680141449,0.9197865724563599,0.8934723138809204,0.6267135143280029,0.0013435820583254099,0.8706719279289246,0.9921898245811462,0.6912999749183655,0.6156841516494751,0.471517413854599,0.28574854135513306,0.7084769606590271,0.8152852058410645,0.2278926968574524,0.8836222887039185,0.7459501624107361,0.9728527665138245,0.2141995131969452,0.4359816610813141,0.30799683928489685,0.8626183271408081,0.13350717723369598,0.10198664665222168,0.713473916053772,0.1309150755405426,0.4028717279434204,0.9113917946815491,0.9385571479797363," ","[(10,)]",['-'],['-'],['-'],"[(11, 10, 12, 13, 14, 15, 16, 9), (10,), (9, 10, 11, 12, 13, 14, 15, 16), (26, 25, 24, 23, 8, 7, 6, 4, 3, 2, 27)]",['-'],"[(14, 13, 12, 10, 9, 8, 7, 27, 25, 26, 24, 23, 16, 15), (11, 10, 9, 16, 15, 13, 12)]","[(3, 4, 6, 7, 27, 2, 25, 24, 23, 8)]",0.918,0.009,0.509,0.186,0.004,0.802,0.108 COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N[C@@H]4C)ccc(O)c12,379.18,397.2042801272404,0.9546221402209802,5,4,81.95,2,331,10,5,0,22,0.09090909090909091,2,1,0.526,3.675,0.304,80.0,1.904,['-'],['-'],['-'],"[(20, 21, 15, 13, 14, 12, 10, 9, 16)]",0,0,0,0,-3.862872898435561,2.9820795409921383,3.2779619659711274,183.82398756347217,310.86576360245397,9.609550913264986,7.9668307851061195,-5.260598341206067,-4.932004227775065,0.12187846004962921,0.0012344056740403175,0.9495964646339417,1.800060272216797e-05,0.014253020286560059,0.3320435881614685,0.9610908180475235,0.9870995879173279,0.7118040323257446,0.004265436436980963,0.8617017269134521,0.1295972615480423,0.9864967465400696,90.30898007081616,0.7468803235063521,9.294611745719235,0.9998879432678223,0.9999779462814331,0.0005975557724013925,0.9110714793205261,0.01716013438999653,0.998584508895874,0.9625163078308105,0.9999791383743286,0.02052071876823902,0.2702953815460205,0.9862698912620544,0.0026450268924236298,0.026020461693406105,0.8874506950378418,1.317460230461823,1.8409788898517894,1.3424431551500846,4.269745578613786,5.119528887336475,4.901929730655602,0.16200727224349976,0.5940787196159363,0.8238974809646606,0.9000009298324585,0.789695680141449,0.9197865724563599,0.8934723138809204,0.6267135143280029,0.0013435820583254099,0.8706719279289246,0.9921898245811462,0.6912999749183655,0.6156841516494751,0.471517413854599,0.28574854135513306,0.7084769606590271,0.8152852058410645,0.2278926968574524,0.8836222887039185,0.7459501624107361,0.9728527665138245,0.2141995131969452,0.4359816610813141,0.30799683928489685,0.8626183271408081,0.13350717723369598,0.10198664665222168,0.713473916053772,0.1309150755405426,0.4028717279434204,0.9113917946815491,0.9385571479797363," ","[(10,)]",['-'],['-'],['-'],"[(11, 10, 12, 13, 14, 15, 16, 9), (10,), (9, 10, 11, 12, 13, 14, 15, 16), (26, 25, 24, 23, 8, 7, 6, 4, 3, 2, 27)]",['-'],"[(14, 13, 12, 10, 9, 8, 7, 27, 25, 26, 24, 23, 16, 15), (11, 10, 9, 16, 15, 13, 12)]","[(3, 4, 6, 7, 27, 2, 25, 24, 23, 8)]",0.918,0.009,0.509,0.186,0.004,0.802,0.108 CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,337.2,373.52075889588554,0.9027610700855062,3,1,40.54,6,331,6,3,0,19,0.3157894736842105,3,0,0.802,3.109,0.409,53.161,0.506,['-'],['-'],['-'],['-'],0,0,0,0,-2.5229760588642374,2.154745925294623,2.2875114009851103,135.0793517916628,294.9751535466061,10.061430795360463,8.256588481903146,-4.914027469971184,-4.877512383714662,0.6785293817520142,0.007472661789506674,0.12934064865112305,0.00027102231979370117,0.0028778910636901855,0.6880281567573547,0.9463817067444324,0.9858551621437073,0.9705126881599426,0.015348779037594795,0.01206959318369627,0.42413902282714844,0.19250011444091797,75.66405408626738,0.7374912667882666,21.623224768729063,0.9997860789299011,1.484647873439826e-05,0.004122714977711439,0.0005031563923694193,0.03172246739268303,8.657886792207137e-05,0.9877853393554688,0.44004932045936584,1.3055533599981572e-05,0.02411157265305519,1.734706422951149e-08,6.004033381579177e-10,0.9715696573257446,0.9948335886001587,7.896299380338182,1.323405904321514,0.9229324710362663,3.5821899394093153,4.7176465638817895,4.264387683359019,0.5008952021598816,0.7114379405975342,0.01491106953471899,0.18094457685947418,0.35975924134254456,0.8268294334411621,0.8865489959716797,0.10595499724149704,0.09782960265874863,0.5934734344482422,0.9461689591407776,0.37752994894981384,0.8795580267906189,0.10925339162349701,0.07841131091117859,0.3973747491836548,0.0505516342818737,0.03556513041257858,0.520621657371521,0.5069534182548523,0.14309503138065338,0.05782368779182434,0.03322422131896019,0.010441360995173454,0.9207448363304138,0.11968506127595901,0.005037480499595404,0.3119187355041504,0.17935088276863098,0.016205251216888428,0.4498632848262787,0.02037925086915493," ",['-'],['-'],['-'],['-'],"[(3, 4, 5, 6)]",['-'],['-'],['-'],0.537,0.024,0.046,0.026,0.008,0.04,0.16 C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12,470.34,511.90525188748893,0.9188028414746084,4,2,74.6,1,331,22,4,0,28,0.03571428571428571,11,1,0.474,4.939,0.867,104.464,3.138,"[(12, 13, 14, 15, 16)]",['-'],['-'],['-'],0,1,1,0,-4.205311970585491,2.9348726551785806,3.3332176925896198,206.12051697006498,318.070629676614,4.75669801333338,3.4156811286389592,-5.522238053290631,-5.091335041930484,0.9863461852073669,0.8529523611068726,0.018226085230708122,0.0006946325302124023,0.36428314447402954,0.07530719041824341,0.807310551404953,0.9999772310256958,0.9829902648925781,0.08789501339197159,0.9986479878425598,0.23061394691467285,0.9956339001655579,97.4159081755191,-0.5805799415950893,3.082342035258613,7.935852530671639e-10,0.00017629053036216646,0.0002572295197751373,0.0026657625567167997,0.00357424165122211,0.00719614839181304,2.398736342001939e-06,1.331645194113662e-07,4.2909835684667996e-08,0.9708617925643921,0.3845060467720032,8.581837391830049e-07,0.03835964947938919,3.969195859099273e-06,5.580636199657365,0.9037703829206484,0.6054355437931442,3.5731320827762354,5.139632973802636,4.463891362463921,0.031815189868211746,0.055769819766283035,0.7549681663513184,0.25280869007110596,0.29220378398895264,0.4178933799266815,0.9790148138999939,0.9825185537338257,0.06972067803144455,0.9167316555976868,0.8604673147201538,0.8744718432426453,0.03901801258325577,0.4919915795326233,0.6075735092163086,0.950761079788208,0.8679853677749634,0.0471256785094738,0.08148470520973206,0.2474220246076584,0.002943198662251234,0.0011800831416621804,2.4223895707109477e-06,0.12262817472219467,0.010263709351420403,0.00020152922661509365,0.14729855954647064,0.37204375863075256,0.009492579847574234,0.1704854518175125,0.20736394822597504,0.07932685315608978," ","[(13, 14, 15, 16)]","[(14, 15, 13, 12)]",['-'],['-'],"[(12, 13, 14, 15, 16), (12, 10, 33, 13, 14, 15), (12, 10, 13, 14, 16, 15)]","[(12, 13, 14, 15, 16), (22, 21, 20), (12,)]","[(12, 13, 14)]","[(12, 13, 14, 15, 16)]",0.614,0.016,0.434,0.0,0.318,0.313,0.275 CC1(C)[C@@H](O)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,470.34,511.9052518874888,0.9188028414746086,4,2,74.6,1,331,22,4,0,28,0.03571428571428571,9,0,0.464,4.764,0.867,107.143,3.183,"[(13, 12, 10, 11, 9)]",['-'],['-'],['-'],0,1,1,0,-4.561970338369379,3.0931629682116464,3.29481009296776,237.69552826317425,324.5191255724147,5.3283553009411335,3.6659121861708877,-5.235358067862902,-4.929266342268558,0.9983312487602234,0.002024742541834712,0.009650477208197117,5.960464477539062e-07,0.1649564504623413,0.0015745162963867188,0.8575082123279572,0.9962992072105408,0.008768852800130844,0.014145541936159134,0.9590768814086914,0.598076581954956,0.9890850186347961,91.42762727379258,-0.35716012672785036,8.182929879224627,3.4431146822555547e-10,0.0003760086256079376,1.2547250662464648e-05,0.37365418672561646,2.7656433303491212e-05,0.0031639887019991875,2.6941972919303225e-07,1.5655097740818746e-05,2.296527600265108e-05,0.999942421913147,0.0010530088329687715,1.9683463747810492e-09,0.005707822740077972,0.02303978055715561,3.149685847003334,1.3398103736431226,0.7018187732517243,3.6733890729659358,5.2652346299535155,4.493721844902994,0.052781008183956146,0.1310884803533554,0.1613038331270218,0.1514427661895752,0.4373365640640259,0.772706151008606,0.9284848570823669,0.8781234622001648,0.017526816576719284,0.6793288588523865,0.9218949675559998,0.7610146999359131,0.11036539822816849,0.6333760619163513,0.13386505842208862,0.7507098913192749,0.7438818216323853,0.055908940732479095,0.03760014474391937,0.20650161802768707,6.0728380049113184e-05,0.0074666948057711124,2.5027950414369116e-06,0.036551520228385925,0.09056422859430313,0.005098935216665268,0.2760087549686432,0.742172122001648,0.014850360341370106,0.982946515083313,0.3360016942024231,0.04117696359753609," ","[(9, 10, 11, 12)]","[(10, 11, 12, 13)]",['-'],['-'],"[(13, 12, 10, 11, 9), (13, 14, 27, 12, 10, 11), (13, 14, 12, 10, 9, 11)]","[(13, 12, 10, 11, 9), (4, 3, 1), (13,)]","[(13, 12, 10)]","[(13, 12, 10, 11, 9)]",0.677,0.0,0.032,0.002,0.3,0.508,0.262 CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O,514.37,555.2874492866938,0.9263130305947754,5,2,83.83,3,331,22,5,0,28,0.10714285714285714,12,0,0.319,5.143,0.875,106.667,3.279,['-'],['-'],['-'],['-'],0,0,1,1,-4.6542397603822625,2.97884459556876,3.3372142804560356,199.2613581617538,326.3190514601014,6.052482709408944,4.312281742122199,-5.573478115364766,-5.067109360771425,0.9566696882247925,0.9513108730316162,0.059418682008981705,0.0008223652839660645,0.7683392316102982,0.22009414434432983,0.8524585515260696,0.9998005032539368,0.8260493278503418,0.006326481234282255,0.9946081638336182,0.1306159645318985,0.9993745684623718,93.65244211779603,-0.47265949940782914,5.147656453759068,5.949321462139778e-07,0.0004132948233745992,0.0001509926951257512,0.9907495379447937,0.0008544803131371737,0.2511744499206543,0.0006376492674462497,0.00022563719539903104,0.6025192737579346,0.5930172801017761,0.07973406463861465,4.5259798753249925e-07,0.6867433190345764,0.9756617546081543,1.7305146759836845,1.008215823150293,0.6390440594047786,3.713788976735759,5.355349986171041,4.7605910560375,0.018882015720009804,0.030090754851698875,0.7743678092956543,0.37342944741249084,0.5127963423728943,0.39277589321136475,0.9964028596878052,0.8833701014518738,0.21152885258197784,0.49228209257125854,0.8085776567459106,0.6833523511886597,0.026904569938778877,0.5346247553825378,0.8373597264289856,0.965328574180603,0.9800710082054138,0.05631207674741745,0.23787745833396912,0.14479437470436096,2.4339691663044505e-05,0.036759790033102036,0.0003712330653797835,0.0021302253007888794,0.03021205961704254,0.02331765741109848,0.009170250967144966,0.45267269015312195,0.0040281424298882484,0.05042174085974693,0.44493335485458374,0.2997743785381317," ",['-'],['-'],['-'],['-'],['-'],"[(16, 15, 14)]",['-'],['-'],0.884,0.0,0.098,0.0,0.25,0.401,0.291 C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O,486.33,520.6954788389794,0.9340008119225351,5,3,94.83,1,331,22,5,0,28,0.03571428571428571,10,1,0.432,5.046,0.867,109.821,3.291,['-'],['-'],['-'],['-'],0,0,1,0,-4.400203123736436,2.4248291880868624,2.5112193765902946,244.16721015701592,324.5576932522108,6.205365064713686,4.396568025426543,-5.4809114195774935,-5.141487741703396,0.9999842643737793,0.00014232148532755673,0.09375456720590591,0.000966191291809082,0.27924013137817383,0.041824400424957275,0.9306584000587463,0.9997873902320862,0.9715859293937683,0.0003485379565972835,0.9580850005149841,0.01374098937958479,0.9989657402038574,93.56871876823398,-0.27670745049720835,6.877366205964915,5.71999080045682e-11,0.005336926318705082,1.0740531131148146e-08,0.0007963436073623598,3.0368224543053657e-05,0.0004667599860113114,4.285508339307853e-07,2.07711736699423e-09,6.707776378789276e-07,0.9999862909317017,3.149233089061454e-05,1.4243416196941676e-16,0.14636997878551483,0.015549990348517895,2.3047675973261574,1.2420641438547364,0.8243180660260779,3.468767298806819,5.02008763527029,4.344642314276188,0.014069420285522938,0.020184315741062164,0.7506105899810791,0.3382887542247772,0.428658127784729,0.5656707286834717,0.9481768608093262,0.9029545187950134,0.002659517340362072,0.32153281569480896,0.8661612272262573,0.7382939457893372,0.13562734425067902,0.7206360697746277,0.6097956895828247,0.986844003200531,0.9939016103744507,0.07956422120332718,0.11575041711330414,0.1630273014307022,0.001558984979055822,0.09093604981899261,0.0002341978979529813,0.01625327579677105,0.15313726663589478,0.0005747976829297841,0.03346787765622139,0.028768328949809074,0.0030765803530812263,0.001261406228877604,0.004693645052611828,0.012600340880453587," ","[(19, 21, 22, 23)]",['-'],['-'],['-'],"[(19, 21, 22, 23)]","[(20, 19, 18), (19, 21, 22, 23)]",['-'],['-'],0.728,0.0,0.068,0.001,0.318,0.289,0.103 C=C1C(=O)O[C@@H]2CC(=C)[C@@]3(O)CC[C@](C)(O)[C@H]3C[C@H]12,264.14,269.5783914251126,0.9798263080495331,4,2,66.76,0,331,13,4,0,18,0.0,5,1,0.393,4.881,0.667,57.12,3.208,"[(0, 1, 2, 3, 4, 5), (4, 2, 3)]","[(0, 1, 2, 3), (0, 1)]",['-'],['-'],0,0,0,0,-2.095878737860104,1.3164854230533913,0.8640901183940228,198.76882605208758,275.1597451489041,8.395302996450315,5.54734897337001,-4.686656291843526,-4.657182011179451,0.7669960260391235,0.0006545755313709378,0.037026725709438324,0.011676549911499023,0.8675830662250519,0.6552385091781616,0.9614967443048954,0.9377134442329407,0.9769816994667053,0.037153396755456924,0.21889247000217438,0.015857605263590813,0.5508898496627808,64.12248171837814,0.35150250265062044,33.98978943604378,4.241809801897034e-05,0.012115636840462685,0.00015029803034849465,0.0010444800136610866,8.508223982062191e-05,0.0033268264960497618,2.832742211467121e-06,1.0969019967888016e-06,0.005314181093126535,0.027708975598216057,0.2724054753780365,4.036718737054912e-10,0.6363723874092102,0.040659524500370026,6.516367556704132,2.9813973719145097,0.4202066130573554,3.1294930608882705,4.533241008614755,3.70144819064857,0.050300076603889465,0.20814792811870575,0.8545581698417664,0.8395458459854126,0.730117678642273,0.7908137440681458,0.9958413243293762,0.9235799312591553,0.09302276372909546,0.9310265779495239,0.7957024574279785,0.9240235090255737,0.8797596096992493,0.4482913017272949,0.7279966473579407,0.93978351354599,0.9570746421813965,0.17785699665546417,0.7314913272857666,0.7110550999641418,0.0030080359429121017,0.013118177652359009,0.005322255194187164,0.03234751150012016,0.45147812366485596,0.051334742456674576,0.011430827900767326,0.05218345299363136,0.004496370907872915,0.008776233531534672,0.08549082279205322,0.20461896061897278," ",['-'],['-'],['-'],['-'],"[(0, 1, 2, 3, 4), (0, 1, 2), (0, 1, 2, 3, 4, 5, 18)]","[(5,), (0, 1, 2, 3, 4, 5), (0, 1, 2, 3, 4), (10, 9, 11), (0,)]","[(0, 1, 2)]","[(0, 1, 2, 3, 4)]",0.153,0.001,0.013,0.017,0.723,0.379,0.627 C=C1C(=O)O[C@@H]2C[C@@](C)(O)C3=CC[C@](C)(O)[C@H]3C[C@H]12,264.14,269.5783914251126,0.9798263080495331,4,2,66.76,0,331,13,4,0,17,0.0,5,1,0.393,4.891,0.667,55.44,3.508,"[(0, 1, 2, 3, 4, 5), (4, 2, 3)]","[(0, 1, 2, 3), (0, 1)]",['-'],['-'],0,0,0,0,-2.0418132080804074,1.468716991064543,1.066000059083729,172.88892207296567,269.1991077156536,8.011441042073672,5.114893618004821,-4.900964648372835,-4.75513481651826,0.9600076079368591,0.029563384130597115,0.4446459710597992,0.06393176317214966,0.7828235328197479,0.5456532835960388,0.8865699842572212,0.9568299055099487,0.9355610609054565,0.04934338107705116,0.9429863691329956,0.015632586553692818,0.7968565821647644,47.71173669070518,0.10886591261582404,53.690252131073,1.1670587809931021e-05,0.0024145927745848894,0.00036927105975337327,0.007529464550316334,4.789241575053893e-05,0.00026153444196097553,5.6448334362357855e-05,4.380174800644454e-08,0.09972438961267471,0.9763403534889221,0.9995105266571045,1.604374727688651e-12,0.5127761960029602,0.0029716992285102606,5.5890318286156,2.3834014151598106,0.3991501967183897,3.031858929131623,4.419975214619619,3.614306273206939,0.031323257833719254,0.158370241522789,0.6928554177284241,0.7671298384666443,0.5389661192893982,0.8404099941253662,0.9900200366973877,0.9081799983978271,0.021072570234537125,0.6832423210144043,0.4292527437210083,0.7593326568603516,0.5205056667327881,0.41957858204841614,0.7910919785499573,0.9421051740646362,0.9484935402870178,0.1786121428012848,0.5613263249397278,0.5003587603569031,0.07480180263519287,0.6191482543945312,0.25611522793769836,0.5211549401283264,0.6306003928184509,0.20845338702201843,0.22987747192382812,0.3321324586868286,0.10675173997879028,0.08861827850341797,0.20411425828933716,0.5156532526016235," ",['-'],['-'],['-'],['-'],"[(0, 1, 2, 3, 4), (0, 1, 2), (0, 1, 2, 3, 4, 5, 18)]","[(5,), (0, 1, 2, 3, 4, 5), (0, 1, 2, 3, 4), (9, 7, 6), (0,)]","[(0, 1, 2)]","[(0, 1, 2, 3, 4)]",0.081,0.0,0.011,0.008,0.691,0.183,0.627 C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)C[C@@H](O)C(=C)[C@@H]3C[C@H]12,264.14,269.5783914251126,0.9798263080495331,4,2,66.76,0,331,13,4,0,18,0.0,6,1,0.392,4.734,0.667,54.4,3.715,"[(0, 1, 2, 3, 4, 5), (4, 2, 3)]","[(0, 1, 2, 3), (0, 1)]",['-'],['-'],0,0,0,0,-1.5008097050422928,1.1028420016394656,0.7084801721052341,143.84596413096227,252.3066152107653,7.814180084594938,6.236561604332927,-4.7744179975194445,-4.589670498139238,0.990179181098938,0.0038285222835838795,0.6733892560005188,0.022519588470458984,0.8654048889875412,0.8914068713784218,0.9671202823519707,0.9966784715652466,0.9879466891288757,0.007566946558654308,0.7787390947341919,0.00027117246645502746,0.547340452671051,82.49969641515257,0.23779990317218425,17.60851675336387,5.9320989009847835e-08,6.297810273281357e-07,4.5960167227576676e-08,1.338233778369613e-05,7.634983921889216e-05,5.588898602582049e-06,4.3085591983071936e-07,7.087060538424339e-08,5.189898729440756e-05,0.0004177818773314357,5.0581750343781096e-08,7.60867303084995e-16,0.03360867500305176,0.03185180947184563,9.514091708946497,2.627687800260339,0.3805818400097476,3.0245241486623535,4.426037096090172,3.62805523569872,0.023553866893053055,0.11423991620540619,0.6847008466720581,0.726909875869751,0.3678625524044037,0.8407782912254333,0.9788113236427307,0.8599642515182495,0.034390028566122055,0.9062880873680115,0.310573935508728,0.7518792748451233,0.2856687903404236,0.8580042719841003,0.7724791169166565,0.9567369222640991,0.6667203307151794,0.19567839801311493,0.2620730400085449,0.18487901985645294,0.00670671509578824,0.42051026225090027,0.14403098821640015,0.14356926083564758,0.4535214602947235,0.014297435991466045,0.0023035728372633457,0.019447270780801773,0.02867276966571808,0.002042329404503107,0.06855658441781998,0.2407331019639969," ",['-'],['-'],['-'],['-'],"[(0, 1, 2, 3, 4), (0, 1, 2), (0, 1, 2, 3, 4, 5, 18)]","[(5,), (0, 1, 2, 3, 4, 5), (0, 1, 2, 3, 4), (10, 9, 7), (0,)]","[(0, 1, 2)]","[(0, 1, 2, 3, 4)]",0.612,0.001,0.031,0.0,0.714,0.107,0.2 C=C(CCC(=O)O)[C@]1(C)CC(C)(C)[C@@]1(C)CCC(C)=O,280.2,312.4930528168204,0.896659933634588,3,1,54.37,7,331,4,3,0,7,1.0,2,1,0.71,4.102,0.765,34.0,1.129,['-'],['-'],['-'],['-'],0,1,0,0,-3.7437635707044947,2.62796937773527,3.2070988548790904,145.36408510512877,274.7575825584028,4.490280609444642,4.307897892964652,-4.8358734732283875,-4.826757323622017,0.9660762548446655,0.0004071679140906781,0.0012303219409659505,2.276897430419922e-05,0.0005455613136291504,0.00015997886657714844,0.04980063438415527,0.8715663552284241,0.9641985297203064,0.01975426822900772,0.16040277481079102,0.9354192614555359,0.9690038561820984,95.85760310284098,0.13011882837015235,3.5190998202439254,2.5417648430448025e-06,0.007517714519053698,0.0003287757281213999,0.9783090949058533,0.013391279615461826,0.988990306854248,0.008409175090491772,5.1660685130627826e-05,0.0018461135914549232,0.8920474052429199,0.0020840296056121588,0.166259303689003,0.7941913604736328,0.5843355059623718,4.506724376600945,0.8898924013706035,0.26195955807622995,2.9711233862550137,4.282750749236387,3.4587826489174534,0.01107713207602501,0.06966977566480637,0.07364995777606964,0.1299932897090912,0.09968909621238708,0.2032470703125,0.7396801710128784,0.3561522364616394,0.9646475911140442,0.9938376545906067,0.6169995069503784,0.3337678611278534,0.20756080746650696,0.40629956126213074,0.5097371339797974,0.3385893702507019,0.03541288524866104,0.03240407258272171,0.0004471050633583218,0.015495404601097107,0.0004465760139282793,6.993902934482321e-05,3.436437282289262e-06,0.0011476207291707397,0.020411092787981033,0.004722027573734522,0.02458963729441166,0.05481480062007904,1.794397940102499e-05,0.013827000744640827,0.005587523803114891,0.0018876123940572143," ","[(16, 17, 19, 18)]",['-'],['-'],['-'],"[(16, 17, 19, 18)]","[(16, 17, 19, 18)]","[(16, 17, 19, 18)]",['-'],0.012,0.0,0.016,0.003,0.967,0.362,0.372 C=C1C(=O)O[C@H]2C1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@H](C2=C(C)[C@@H](O)CC2=O)[C@H]1CCC(C)=O,524.24,527.9638649547419,0.9929467427566069,8,2,127.2,4,331,6,8,0,33,0.12121212121212122,10,1,0.327,6.836,0.667,153.08,2.967,"[(0, 1, 2, 3, 4, 5), (4, 2, 3), (25, 24, 30, 31, 29)]","[(0, 1, 2, 3), (0, 1)]",['-'],['-'],0,0,1,1,-3.7347025226819097,1.8259236057412456,1.3618538074968503,236.25317739429687,349.66318577349534,7.50050790828287,4.2168255829204,-5.241944961647082,-4.86063325902624,0.9934739470481873,0.839556872844696,0.03220320865511894,0.0005793571472167969,0.05249345302581787,0.7054012715816498,0.9973548296838999,0.9999902248382568,0.9999841451644897,0.06742150336503983,0.9979839324951172,0.0008663531625643373,0.9152318835258484,81.00158926665,0.23038610693643408,15.805508054117256,1.0590908914309694e-06,5.543131919694133e-06,0.0011740531772375107,0.000154377514263615,0.001405423041433096,1.444260817606846e-07,8.628738328297914e-07,9.618860349291936e-05,0.0035783895291388035,0.018801452592015266,0.017714589834213257,1.566443508108431e-13,0.2977210283279419,0.6861372590065002,6.5831087197244464,1.9350351598982902,0.552147203536062,3.2383828954023,4.807705168808723,3.9889844865612387,0.008391357958316803,0.0723247155547142,0.8561132550239563,0.5197017788887024,0.12837980687618256,0.9707960486412048,0.997027575969696,0.9589800238609314,0.00016284878074657172,0.22946685552597046,0.12463882565498352,0.8621946573257446,0.34535324573516846,0.9173848032951355,0.4125070571899414,0.9786447286605835,0.9591813683509827,0.16415341198444366,0.0239997748285532,0.37396347522735596,0.0023901204112917185,0.01111979503184557,0.020414961501955986,0.12409673631191254,0.2990785241127014,0.1041048914194107,0.03928973153233528,0.3689531087875366,0.07620755583047867,0.33885684609413147,0.3093581795692444,0.9189343452453613," ","[(24, 30, 31, 29)]",['-'],['-'],['-'],"[(30,), (34, 35, 37, 36), (0, 1, 2, 3, 4), (25, 26, 27, 24, 30, 31), (24, 23, 22, 20), (0, 1, 2), (18, 20, 21, 22, 23, 24), (0, 1, 2, 3, 4, 5, 6)]","[(5,), (0, 1, 2, 3, 4, 5), (0, 1, 2, 3, 4), (11, 9, 8), (34, 35, 37, 36), (0,), (18, 20, 21, 22, 23)]","[(34, 35, 37, 36), (0, 1, 2)]","[(0, 1, 2, 3, 4)]",0.615,0.001,0.018,0.005,0.213,0.363,0.647 C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)CC(C)C)CC(C)=C1C[C@H](O)[C@@](C)(O)[C@@H]12,364.19,371.0023124996384,0.9816380861517001,6,2,93.06,4,331,13,6,0,18,0.2222222222222222,6,1,0.451,4.732,0.7,56.824,2.965,"[(0, 1, 2, 3, 4, 5), (4, 2, 3)]","[(0, 1, 2, 3), (0, 1)]",['-'],['-'],0,0,0,0,-3.573813402196879,2.834310398336675,2.560522085948529,170.93385604769819,299.04203219591307,7.241870214194025,5.040304051458799,-5.050326075894604,-4.699728847689518,0.9504125118255615,0.002174719935283065,0.8022838830947876,0.011192023754119873,0.071871817111969,0.3174026608467102,0.9958996055647731,0.9970454573631287,0.9978171586990356,0.039882317185401917,0.9348559379577637,0.01929652690887451,0.799667477607727,53.537259228408075,0.0049053962426502465,50.3833864289201,8.102857827907428e-05,0.00025356002151966095,0.063906230032444,0.04730933904647827,0.004800405818969011,1.7396308976458386e-05,2.0354913431219757e-05,3.3492698198189785e-11,0.0005417316569946706,0.3764893114566803,0.4230492413043976,1.809366545479918e-09,0.999160647392273,0.18118742108345032,8.80601898652711,1.416914758556203,0.5822662155161675,3.3133980376368006,5.07038726421069,4.347454722416377,0.019596438854932785,0.1737009733915329,0.6787432432174683,0.4502478837966919,0.2504397928714752,0.1584596484899521,0.9454349279403687,0.48830118775367737,0.00825449451804161,0.5469560027122498,0.2333800494670868,0.7471593618392944,0.1649080216884613,0.8904619216918945,0.6522879004478455,0.8843780755996704,0.3239555358886719,0.13651393353939056,0.19306258857250214,0.128595232963562,3.269621811341494e-05,0.0011553900549188256,6.832389317423804e-06,0.0026264600455760956,0.5845105051994324,1.4364613321049546e-07,5.149747295263296e-09,0.00012896406406071037,7.236764076878899e-07,5.700280780729372e-07,1.5716985217295587e-05,5.130875433678739e-05," ",['-'],['-'],['-'],['-'],"[(0, 1, 2, 3, 4), (0, 1, 2), (0, 1, 2, 3, 4, 5, 6)]","[(5,), (0, 1, 2, 3, 4, 5), (0, 1, 2, 3, 4), (21, 20, 19), (0,)]","[(0, 1, 2)]","[(0, 1, 2, 3, 4)]",0.507,0.0,0.024,0.003,0.341,0.052,0.486 C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)CC(C)=C1C[C@H](O)[C@@](C)(O)[C@@H]12,362.17,368.3658535518966,0.9831801631661723,6,2,93.06,3,331,13,6,0,19,0.15789473684210525,6,1,0.442,4.894,0.6,57.5,3.481,"[(0, 1, 2, 3, 4, 5), (4, 2, 3)]","[(0, 1, 2, 3), (0, 1)]",['-'],['-'],0,0,0,0,-3.5058690702716593,2.5143031297292735,2.1971341678177576,187.74527695726448,307.528898029549,7.759967149398955,4.868005231574383,-5.116661831115023,-4.782933992282087,0.9871917963027954,0.026321858167648315,0.9247661232948303,0.05978977680206299,0.5451194941997528,0.8646160364151001,0.9884397145360708,0.9955465793609619,0.9934782981872559,0.13612700998783112,0.8505057692527771,0.0013461366761475801,0.9236370325088501,67.9263823860241,-0.20250847767102173,28.899738607934754,0.004204948432743549,0.002822002163156867,0.001844576676376164,0.003260982921347022,0.0036538352724164724,0.014516623690724373,0.0007154239574447274,1.8468535927240737e-05,0.0045830304734408855,0.00593063049018383,0.7472990155220032,2.721283420825671e-09,0.6627342104911804,0.35647860169410706,8.375635122897581,1.5470321254330206,0.5987521147829229,3.3645875653613313,5.20564109084397,4.416101802384752,0.011448278091847897,0.13923348486423492,0.7461928725242615,0.4639919698238373,0.37795957922935486,0.32313162088394165,0.9800170660018921,0.4719020426273346,0.005953580141067505,0.49289554357528687,0.3275594115257263,0.7398914694786072,0.11555491387844086,0.8268988728523254,0.5225388407707214,0.8815076351165771,0.8976059556007385,0.11088670790195465,0.23642884194850922,0.24420000612735748,9.98842078843154e-05,0.0074982428923249245,0.001040348201058805,0.0047858464531600475,0.0471251979470253,0.00030652640271000564,3.8122987461974844e-05,0.01651170663535595,0.0002554826787672937,0.005523886531591415,0.0038419964257627726,0.05148674547672272," ",['-'],['-'],['-'],['-'],"[(0, 1, 2, 3, 4), (0, 1, 2), (0, 1, 2, 3, 4, 5, 6)]","[(5,), (0, 1, 2, 3, 4, 5), (0, 1, 2, 3, 4), (21, 20, 19), (0,)]","[(0, 1, 2)]","[(0, 1, 2, 3, 4)]",0.424,0.002,0.026,0.005,0.365,0.116,0.437 C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,442.38,499.59771587999137,0.885472422988948,2,2,40.46,2,331,21,2,0,26,0.07692307692307693,10,1,0.452,4.761,0.933,100.793,3.233,['-'],['-'],['-'],['-'],0,1,1,0,-5.483102340389273,4.542900475509126,5.204011148981111,192.9200762491608,324.1421302835529,11.772480108654104,6.489673553702303,-5.040325106643474,-4.906658077908738,0.31930091977119446,0.001493531046435237,0.9075596332550049,0.00018805265426635742,0.5966905355453491,0.8866865560412407,0.9979483857750893,0.9595755934715271,0.6131318211555481,0.5252363085746765,0.20933638513088226,0.9974488615989685,0.9719340205192566,93.21486472789043,-0.0067844823911339044,6.991497158921183,1.2766765848937212e-06,0.04408185929059982,0.0006084634806029499,0.9982740879058838,0.21263808012008667,0.04078065976500511,0.006037387065589428,0.5077880024909973,0.02330203726887703,0.11155145615339279,0.9826487302780151,3.92015790566802e-05,0.9639666080474854,0.39045649766921997,9.901460854462282,0.7218210126503287,2.0898923772763878,4.091904447418258,5.271294311761642,4.804778295919448,0.1431729942560196,0.31796202063560486,0.3783347010612488,0.46828708052635193,0.27956417202949524,0.5940030217170715,0.9703997373580933,0.9269864559173584,0.11270875483751297,0.8401336073875427,0.9437364339828491,0.6585463881492615,0.1498982012271881,0.4433555603027344,0.6078602075576782,0.7475316524505615,0.5445100665092468,0.04893781244754791,0.37648990750312805,0.48242008686065674,0.0016508476110175252,0.2636958062648773,0.006897380575537682,0.08421303331851959,0.2961432933807373,0.26333364844322205,0.0020529129542410374,0.20312245190143585,0.002881883643567562,0.569377064704895,0.3532807528972626,0.009795330464839935," ",['-'],['-'],['-'],['-'],['-'],"[(8, 7, 6)]",['-'],['-'],0.884,0.004,0.004,0.0,0.492,0.003,0.321 C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,456.36,505.75148388374004,0.9023404073786289,3,2,57.53,2,331,21,3,0,27,0.07407407407407407,10,1,0.436,4.689,0.9,104.0,3.072,['-'],['-'],['-'],['-'],0,1,1,0,-4.9506912983656655,3.5194536948985693,4.246325379314191,213.60250216814438,343.2102331680293,7.432573253634678,5.082822724223893,-5.352978752750881,-5.019772992814051,0.9427728652954102,0.00027753598988056183,0.02552448771893978,0.00014543533325195312,0.20005005598068237,0.13689970970153809,0.9527191407978535,0.996948778629303,0.9414236545562744,0.25043419003486633,0.22966153919696808,0.8285696506500244,0.985663890838623,97.01442118124716,-0.33011259924066916,3.220975753020255,2.2059618576264484e-09,9.667993435868993e-05,1.30142007037648e-05,0.8652991652488708,0.02470298483967781,0.07177910208702087,8.992118637252133e-06,0.00035487706190906465,1.0291662874806207e-05,0.0006283634575083852,0.014502345584332943,2.264247882521886e-07,0.017837490886449814,0.0018934294348582625,6.3494914008730685,0.7926974519554767,1.3361250185310425,3.770580094856117,5.286948144720884,4.697150059740181,0.06861762702465057,0.0994923859834671,0.6255272626876831,0.29472216963768005,0.28497445583343506,0.5499330163002014,0.9684237837791443,0.940096914768219,0.2980424165725708,0.8960068821907043,0.9557249546051025,0.7203049659729004,0.04454546049237251,0.5073171854019165,0.4482879936695099,0.7124156355857849,0.5302203297615051,0.02049185149371624,0.1309051215648651,0.16910454630851746,0.0011094242800027132,0.15490996837615967,0.0036632977426052094,0.04872377961874008,0.173355370759964,0.10331124812364578,0.06815165281295776,0.7813083529472351,0.011943124234676361,0.8490931987762451,0.32452836632728577,0.05972736328840256," ",['-'],['-'],['-'],['-'],['-'],"[(23, 22, 21)]",['-'],['-'],0.893,0.0,0.004,0.0,0.425,0.266,0.145 CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@H](O)[C@]213,326.1,296.1828402833328,1.1010090918435655,8,2,119.36,1,331,14,8,0,20,0.05,6,1,0.558,5.738,0.8,107.778,2.715,"[(8, 9, 10)]",['-'],['-'],['-'],0,0,0,0,-2.806243767400011,1.291896082321764,0.9376598867283044,217.8676373919841,298.8588432791717,7.331882307948957,3.3407196400764674,-4.826700658506271,-4.5870137919740674,0.9682337641716003,0.019363146275281906,0.9793174266815186,0.04657012224197388,0.3859167695045471,0.5355143547058105,0.8503266125917435,0.8687518835067749,0.4639865756034851,0.08764835447072983,0.03331860527396202,0.06273939460515976,0.7172209620475769,43.77137926870161,0.3344649009306756,50.016822378655036,0.9973313808441162,1.0,0.9902245402336121,1.0,1.5325653293984942e-05,1.0,2.8706046428794707e-09,1.0,7.286536884976158e-08,2.855117827493814e-06,1.0,0.02572610229253769,1.0,0.9999996423721313,3.766854343793333,3.3088764307518717,1.0808269162678346,3.6148518672176517,5.473910859315,4.8499561000625,0.013933307491242886,0.27563798427581787,0.9140928387641907,0.9779614210128784,0.9025858044624329,0.9470155835151672,0.9999254941940308,0.9796776175498962,0.0008705179207026958,0.2665826380252838,0.48641929030418396,0.8548488616943359,0.8621249198913574,0.6797845363616943,0.9473176002502441,0.9977027773857117,0.9989867806434631,0.46420085430145264,0.4686064124107361,0.1786578893661499,0.05179298296570778,0.026679884642362595,0.0064987195655703545,0.156422957777977,0.20705565810203552,0.031897928565740585,0.005946568679064512,0.6607328653335571,0.4500574469566345,0.36309006810188293,0.4022526144981384,0.9182491302490234," ","[(1,)]",['-'],['-'],['-'],"[(16,)]","[(7,), (5, 4, 1), (11, 9, 10, 8, 7)]",['-'],['-'],0.24,0.0,0.004,0.017,0.346,0.281,0.327 CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C,450.28,486.69988982040616,0.9251697183785161,4,2,74.6,1,331,22,4,0,28,0.03571428571428571,6,1,0.466,4.889,0.655,96.583,3.332,"[(1, 2, 4, 5, 6)]",['-'],['-'],['-'],0,0,1,0,-4.201686139733587,2.490266671538884,2.8045191148348643,240.0806276590091,309.17569258310147,4.979746922936476,2.884788963106942,-5.345927274381238,-5.0681059899876715,0.9986737966537476,0.19519869983196259,0.03064494952559471,0.001389145851135254,0.9641987271606922,0.6133102476596832,0.9964676485396922,0.999946117401123,0.9736681580543518,0.2810383141040802,0.9956056475639343,0.7762943506240845,0.9994874000549316,88.54404744973343,-0.14348708807884947,13.242913559628747,7.513183663832024e-05,0.6947910189628601,0.04116007685661316,0.009528213180601597,0.04042663052678108,0.001759028877131641,4.85663520066737e-07,5.193920969759347e-06,0.0010958074126392603,0.313493549823761,0.7640128135681152,2.37582113982171e-07,0.8130139708518982,0.14833024144172668,0.6566667107035746,1.310619985703102,0.8493000426811337,3.8621109770204027,5.337420097803581,4.677285556648486,0.16625764966011047,0.07081437855958939,0.976690948009491,0.4080369770526886,0.7404288053512573,0.8301960229873657,0.9732871055603027,0.6582114100456238,8.56153346830979e-05,0.26828834414482117,0.9842841625213623,0.8674651980400085,0.5975590348243713,0.8386076092720032,0.7832503914833069,0.9668334722518921,0.972272515296936,0.1596626341342926,0.13680288195610046,0.14764009416103363,0.04100923612713814,0.3562755286693573,0.0004592448240146041,0.7238128185272217,0.4325285851955414,0.028360750526189804,0.5113697052001953,0.9944666028022766,0.6878291964530945,0.9722879528999329,0.8434549570083618,0.64825439453125," ","[(2, 4, 5, 6)]","[(4, 5, 6, 7)]",['-'],['-'],"[(1, 2, 4, 3), (1, 0, 8, 2, 4, 5), (1, 0, 2, 4, 6, 5)]","[(1, 2, 4, 5, 6), (1,)]","[(1, 2, 4)]","[(1, 2, 4, 5, 6)]",0.827,0.411,0.608,0.014,0.551,0.956,0.414 C=C1C(=O)O[C@H]2[C@H]1CCC(C)[C@H]1[C@]23C=C[C@]1(C)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)(O)[C@H](O)[C@@H]4O[C@@]43[C@](C)(O)CC[C@@H]21,526.26,518.7603239024837,1.0144569192206112,8,3,125.82,0,331,14,8,0,38,0.0,15,1,0.19,7.557,0.8,202.0,3.053,"[(0, 1, 2, 3, 4, 5), (4, 2, 3)]","[(0, 1, 2, 3), (0, 1)]",['-'],['-'],0,0,1,1,-3.7775041880242006,1.8450657167652742,1.4437125906652533,264.5472838182975,354.5489394500652,7.7434683007481535,4.3993868222968215,-5.773928544955007,-5.1228077806204935,0.9478397369384766,0.00042858580127358437,0.016430674120783806,0.01397007703781128,0.9237926304340363,0.9781194571405649,0.9995536752976477,0.9995253086090088,0.999470055103302,0.0007519237115047872,0.8892790079116821,0.008610372431576252,0.990587055683136,83.38125557348313,-0.07004380887081392,12.039811745157774,4.2136612137255725e-06,0.014853298664093018,1.2273991160327569e-05,0.001708048745058477,0.00024397121160291135,0.04499104991555214,3.184708930348279e-06,1.2238574527145829e-05,0.01724274456501007,0.08392594009637833,0.7785224914550781,2.7078959874415887e-07,0.980968177318573,0.01110523846000433,4.931249111142178,1.9295805840455968,0.7543949468302049,3.558433510072455,5.334536210971083,4.647083026607226,0.026600131765007973,0.13027875125408173,0.578032910823822,0.9426450729370117,0.6713446974754333,0.8827418088912964,0.9995265007019043,0.9834854006767273,0.0002941786660812795,0.1553185135126114,0.5902500748634338,0.7360503077507019,0.3506695330142975,0.7329789400100708,0.41317957639694214,0.9232862591743469,0.9681673049926758,0.2851199209690094,0.4693676829338074,0.8431311845779419,0.0012051924131810665,0.05593191832304001,0.01150373462587595,0.11753349006175995,0.144830584526062,0.06058063358068466,0.020591583102941513,0.37415817379951477,0.11368412524461746,0.31315481662750244,0.1831100881099701,0.5617498159408569," ","[(29, 30, 31), (29,)]","[(29, 30, 31)]","[(29, 30, 31), (29, 30, 31)]",['-'],"[(29, 31, 30), (30, 29, 27, 31, 23, 32), (29, 27, 30, 31, 32), (0, 1, 2, 3, 4), (0, 1, 2), (0, 1, 2, 3, 4, 5, 6)]","[(5,), (29, 30, 31), (0, 1, 2, 3, 4, 5), (0, 1, 2, 3, 4), (29,), (26, 24, 23), (29, 30, 31), (0,), (17, 19, 20, 21, 22)]","[(30, 29, 31), (0, 1, 2)]","[(30, 29, 31), (29, 30, 31), (29, 30, 31), (29, 30, 31), (0, 1, 2, 3, 4), (29,)]",0.451,0.026,0.01,0.001,0.166,0.114,0.671 C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)C[C@@H](O)C(=C)[C@@H]3C[C@H]12,264.14,269.5783914251126,0.9798263080495331,4,2,66.76,0,331,13,4,0,18,0.0,6,1,0.392,4.734,0.667,54.4,3.715,"[(0, 1, 2, 3, 4, 5), (4, 2, 3)]","[(0, 1, 2, 3), (0, 1)]",['-'],['-'],0,0,0,0,-1.5008097050422928,1.1028420016394656,0.7084801721052341,143.84596413096227,252.3066152107653,7.814180084594938,6.236561604332927,-4.7744179975194445,-4.589670498139238,0.990179181098938,0.0038285222835838795,0.6733892560005188,0.022519588470458984,0.8654048889875412,0.8914068713784218,0.9671202823519707,0.9966784715652466,0.9879466891288757,0.007566946558654308,0.7787390947341919,0.00027117246645502746,0.547340452671051,82.49969641515257,0.23779990317218425,17.60851675336387,5.9320989009847835e-08,6.297810273281357e-07,4.5960167227576676e-08,1.338233778369613e-05,7.634983921889216e-05,5.588898602582049e-06,4.3085591983071936e-07,7.087060538424339e-08,5.189898729440756e-05,0.0004177818773314357,5.0581750343781096e-08,7.60867303084995e-16,0.03360867500305176,0.03185180947184563,9.514091708946497,2.627687800260339,0.3805818400097476,3.0245241486623535,4.426037096090172,3.62805523569872,0.023553866893053055,0.11423991620540619,0.6847008466720581,0.726909875869751,0.3678625524044037,0.8407782912254333,0.9788113236427307,0.8599642515182495,0.034390028566122055,0.9062880873680115,0.310573935508728,0.7518792748451233,0.2856687903404236,0.8580042719841003,0.7724791169166565,0.9567369222640991,0.6667203307151794,0.19567839801311493,0.2620730400085449,0.18487901985645294,0.00670671509578824,0.42051026225090027,0.14403098821640015,0.14356926083564758,0.4535214602947235,0.014297435991466045,0.0023035728372633457,0.019447270780801773,0.02867276966571808,0.002042329404503107,0.06855658441781998,0.2407331019639969," ",['-'],['-'],['-'],['-'],"[(0, 1, 2, 3, 4), (0, 1, 2), (0, 1, 2, 3, 4, 5, 18)]","[(5,), (0, 1, 2, 3, 4, 5), (0, 1, 2, 3, 4), (10, 9, 7), (0,)]","[(0, 1, 2)]","[(0, 1, 2, 3, 4)]",0.612,0.001,0.031,0.0,0.714,0.107,0.2 C[C@H]1CCC[C@@H](/C=C/C(=O)O)C[C@]2(C)C(=O)CC[C@@H]12,264.17,286.6406086452213,0.921607029961922,3,1,54.37,2,331,11,3,0,15,0.13333333333333333,4,1,0.777,3.931,0.75,38.0,1.994,['-'],['-'],['-'],['-'],0,1,0,0,-3.361705434344682,2.7783329546139464,3.4315379296267,103.55410224948128,266.46004622111496,4.525136409551783,3.5226647419098054,-4.79140289352326,-4.708200585277668,0.04676525667309761,0.009711191058158875,0.0010268462356179953,0.002018570899963379,0.06329238414764404,0.7557008564472198,0.8951711729168892,0.9997385144233704,0.9999226331710815,0.01524108462035656,0.9734551906585693,4.866016752202995e-05,0.0792432352900505,67.3501209923658,-0.4951570166180784,33.95306392966768,3.0548893846571445e-05,0.14379455149173737,0.0048406389541924,0.41693973541259766,0.001725742593407631,0.05371030047535896,0.0019846230279654264,0.00010685505549190566,0.1332448124885559,0.4133433401584625,0.24132876098155975,0.0002074257208732888,0.9719518423080444,0.8590576648712158,2.295589776228266,1.4311466547318055,0.5489497237864687,3.2378823071357994,4.568790348285402,3.9167188573328415,0.026821110397577286,0.028982603922486305,0.8819419145584106,0.17046940326690674,0.035610102117061615,0.5064576268196106,0.7952972054481506,0.5724672079086304,0.6965373754501343,0.9966945648193359,0.8403186798095703,0.8582499623298645,0.07094476372003555,0.5331951975822449,0.6157739162445068,0.6592005491256714,0.04610716551542282,0.027633754536509514,0.056083157658576965,0.10929656028747559,0.002033158903941512,0.12351559102535248,0.5180847644805908,0.010142057202756405,0.20141150057315826,0.015383994206786156,0.25877490639686584,0.9558180570602417,0.007314024493098259,0.5628008842468262,0.03533930703997612,0.32445228099823," ","[(12, 14, 15, 16)]","[(8, 9, 7, 6)]",['-'],['-'],"[(12, 14, 15, 16), (6, 7, 8)]","[(6, 7, 8, 9, 10), (12, 14, 15, 16), (6,)]","[(6, 7, 8)]",['-'],0.244,0.013,0.015,0.0,0.908,0.629,0.579 C=C1O[C@H]2CC[C@@H](C)C3(O)CC[C@@](C)(O)C3C[C@@H]2C1=C,278.19,298.01659386907863,0.9334715103891542,3,2,49.69,0,331,14,3,0,18,0.0,6,1,0.716,5.033,0.765,57.4,2.843,['-'],['-'],['-'],['-'],0,0,0,0,-1.923115217396599,2.0467874552032743,1.7069284490600714,120.64614208654143,220.32515573878973,8.274723187145431,6.179040287778838,-4.698752179269535,-4.718818233575346,0.1276702582836151,0.1527518332004547,0.0717759057879448,3.135204315185547e-05,0.041729509830474854,0.5925926864147186,0.9707664791494608,0.9999949932098389,0.9999145269393921,0.8121248483657837,0.9860504269599915,0.00024339734227396548,0.4062974750995636,69.33708616530141,0.37749419145903973,32.08184769389098,0.0001578887749928981,0.09690725058317184,0.011371863074600697,0.42053017020225525,0.0007816599099896848,0.4057246148586273,0.0003237709170207381,0.013305137865245342,0.027143871411681175,0.3879498243331909,0.0033059571869671345,0.0004888568073511124,0.295701801776886,0.0013440216425806284,10.00673026746952,2.654713839196162,0.4661962142326521,3.083355183589532,4.591189277864737,3.6078041434173045,0.03481670096516609,0.22814667224884033,0.7275450825691223,0.3884042501449585,0.16449955105781555,0.5423011183738708,0.9876130819320679,0.888014554977417,0.6613628268241882,0.9917959570884705,0.32250529527664185,0.8351529836654663,0.16522744297981262,0.5901601910591125,0.5309798121452332,0.8792625665664673,0.17661979794502258,0.1057489663362503,0.2593038082122803,0.4041762351989746,0.000612763047683984,0.03166541829705238,0.0005789875285699964,0.014979190193116665,0.32431402802467346,0.020745279267430305,0.0035614611115306616,0.022819271311163902,0.000179168171598576,0.014508569613099098,0.07136580348014832,0.022873379290103912," ","[(1, 2, 3)]",['-'],"[(0, 1, 18, 19)]",['-'],"[(0, 1, 18, 2)]","[(9, 8, 6)]",['-'],['-'],0.055,0.0,0.021,0.003,0.73,0.212,0.184 C=C1O[C@H]2CC[C@@H](C)C3CC[C@@](C)(O)C3(O)C[C@@H]2C1=C,278.19,298.01659386907863,0.9334715103891542,3,2,49.69,0,331,14,3,0,18,0.0,6,1,0.716,4.953,0.765,57.4,2.655,['-'],['-'],['-'],['-'],0,0,0,0,-2.6422000172246163,2.5201629380883235,2.4356718366916454,123.917196196011,259.25801348500005,9.734430494575571,6.8577947751729065,-4.662980138223889,-4.584362518745839,0.14614002406597137,0.15158788859844208,0.023693524301052094,6.341934204101562e-05,0.05036741495132446,0.56244096159935,0.9502558596432209,0.9999927282333374,0.9998362064361572,0.6892165541648865,0.96595299243927,0.0004093012830708176,0.12002559751272202,85.03334766373652,0.5997379718096376,16.338036209000435,0.0004086780536454171,0.1968446522951126,0.018576614558696747,0.09083341062068939,0.0010768971405923367,0.2763952612876892,0.00033899364643730223,0.00046237456263042986,0.1704004406929016,0.34776368737220764,0.1315959393978119,0.00028581972583197057,0.2840324342250824,0.0020960653200745583,7.554357074506594,2.3381267805123214,1.256421967021391,3.4285789520458,4.925185153714887,4.173536619311465,0.029359877109527588,0.19121909141540527,0.5628990530967712,0.5571934580802917,0.25813063979148865,0.3631479740142822,0.9924044013023376,0.7609469890594482,0.6561669707298279,0.9929954409599304,0.39243704080581665,0.7540778517723083,0.13663585484027863,0.5618070363998413,0.5623724460601807,0.8559399843215942,0.4430885314941406,0.1261822134256363,0.29841259121894836,0.3431141972541809,0.006909568328410387,0.21924185752868652,0.018522163853049278,0.06217609718441963,0.5981089472770691,0.10802040249109268,0.02411794476211071,0.09532174468040466,0.008282734081149101,0.035063158720731735,0.1827210932970047,0.13780488073825836," ","[(1, 2, 3)]",['-'],"[(0, 1, 18, 19)]",['-'],"[(0, 1, 18, 2)]","[(13, 11, 10)]",['-'],['-'],0.067,0.0,0.014,0.001,0.722,0.297,0.209 C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C,296.14,313.50626957808436,0.9446063085071446,3,0,43.37,0,331,17,3,0,22,0.0,1,1,0.689,3.563,0.474,82.286,2.441,"[(11, 12, 13, 14, 15, 10, 8, 9, 6), (4, 5, 6, 7, 8)]",['-'],['-'],"[(5, 6, 7, 8, 9, 10), (7, 6, 5, 4, 11, 10, 8, 9)]",0,1,0,0,-5.130380103473236,3.1396923532749503,3.311052113252163,176.01934374296246,305.46878902827837,7.964064760487373,3.513752864818485,-4.601011890018656,-4.733819673970057,0.06376819312572479,0.9997178912162781,0.004697961732745171,0.021070778369903564,0.06445807218551636,0.7744533121585846,0.8807844594120979,0.9999862909317017,0.9999010562896729,0.01184992678463459,0.9999047517776489,5.3109153668629006e-05,0.9235073328018188,98.76932620481134,0.5570112008335685,1.0945101211584864,0.999983549118042,0.9520055055618286,0.9990231990814209,0.9606572389602661,0.9981546998023987,0.0757853090763092,0.9960976839065552,0.00015053065726533532,0.9544287323951721,0.19554808735847473,0.9855807423591614,0.0003645844990387559,0.9999271631240845,0.9959471821784973,5.23783734468646,0.5659244399930128,2.271281456503482,5.280546532763847,7.009273576502158,6.760093546913598,0.05434628948569298,0.40105631947517395,0.9441931843757629,0.9193946123123169,0.5924460291862488,0.8988866806030273,0.9938160181045532,0.9737390279769897,0.0027028953190892935,0.7001637816429138,0.4922313690185547,0.882732629776001,0.8114189505577087,0.6259543299674988,0.8967849612236023,0.9739009141921997,0.9782242178916931,0.25062859058380127,0.3199206590652466,0.7311190962791443,0.4653826057910919,0.05741333216428757,0.001380754983983934,0.9740102887153625,0.09498845040798187,0.03698652237653732,0.04685354605317116,0.9746001958847046,0.18222729861736298,0.7076630592346191,0.9410935044288635,0.9728890061378479," ","[(2, 3, 4), (5, 6, 7, 8)]","[(6,)]",['-'],['-'],"[(6,), (5, 4, 11, 3), (6,), (5, 6, 7, 8, 9, 10), (11, 4, 5, 6)]","[(4, 5, 6, 7, 8), (4,)]","[(4, 5, 6)]","[(6,), (4, 5, 6, 7, 8)]",0.31,0.899,0.584,0.39,0.428,0.644,0.118 Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1,278.09,290.93736645874344,0.955841469883638,3,0,43.37,0,331,17,3,0,22,0.0,1,0,0.694,3.186,0.222,70.0,1.704,"[(5, 10, 9, 8, 7, 6, 15, 16, 13), (11, 12, 13, 14, 15)]",['-'],['-'],"[(6, 15, 16, 13, 14, 12), (14, 13, 12, 11, 7, 6, 15, 16)]",0,0,0,0,-4.423876505366003,2.864969795879235,2.816309065436825,159.78677754615862,311.1853863166648,7.2634024741292675,2.633524408416535,-4.46657772412182,-4.422524205425198,0.17612221837043762,0.998734176158905,3.593863584683277e-05,0.9272322133183479,0.08826315402984619,0.9117558375000954,0.49265122413635254,0.9724025726318359,0.9987950325012207,0.0004960387595929205,0.999819815158844,0.00020609462808351964,0.11913960427045822,98.58360544680077,0.3316897626613996,1.031932172545712,1.0,0.9921348094940186,0.9996625185012817,0.08653055131435394,0.9989773035049438,0.007964225485920906,0.9837979674339294,0.0002610601077321917,0.9571376442909241,0.03927416726946831,0.9748060703277588,0.008763909339904785,0.9994364380836487,0.8337427973747253,4.54392102508914,0.7916600015587152,1.6919999020567,4.997741577226606,6.319421036165469,6.048327026306705,0.06057700142264366,0.37798523902893066,0.9781202673912048,0.9495070576667786,0.5204244256019592,0.5988279581069946,0.991489827632904,0.9822385311126709,0.006781360600143671,0.8697605133056641,0.4056377112865448,0.924138069152832,0.8335245847702026,0.5304360389709473,0.9418559670448303,0.964611828327179,0.9787261486053467,0.2487361580133438,0.21711693704128265,0.6815498471260071,0.9910640716552734,0.06548812985420227,0.022494977340102196,0.8931149244308472,0.29392531514167786,0.0789748802781105,0.002505037933588028,0.9514601230621338,0.16572178900241852,0.35591834783554077,0.897057294845581,0.9862596988677979," ","[(11, 20, 19), (12, 13, 14, 15)]","[(13,)]",['-'],['-'],"[(13,), (12, 11, 7, 20), (13,), (6, 15, 16, 13, 14, 12), (7, 11, 12, 13)]","[(11, 12, 13, 14, 15), (11,)]","[(11, 12, 13)]","[(13,), (11, 12, 13, 14, 15), (2, 3, 4, 5, 10, 1, 9, 8, 7, 6)]",0.71,0.897,0.643,0.707,0.415,0.477,0.053 Cc1cccc2c3c(ccc12)C(=O)C1=C(OCC1C)C3=O,278.09,290.93736645874344,0.955841469883638,3,0,43.37,0,331,17,3,0,22,0.0,1,1,0.741,3.101,0.222,70.0,1.502,"[(5, 10, 9, 8, 7, 6, 19, 20, 14), (13, 14, 19, 20, 6)]",['-'],['-'],"[(12, 11, 7, 6, 19, 20, 14, 13)]",0,1,0,0,-4.816485626514112,3.047852843180633,3.161652110071621,148.15104851594919,315.5937275741534,7.934660550587479,2.2842430868618004,-4.458635909858702,-4.4210645011537135,0.5105844736099243,0.9861475825309753,6.980689795454964e-05,0.5813147723674774,0.01902061700820923,0.5067478120326996,0.20741623640060425,0.9187984466552734,0.9931477904319763,0.00047646727762185037,0.9968926310539246,0.00017558845866005868,0.5301682353019714,98.31751630983598,0.46067112665479193,1.4753094065357455,0.999981164932251,0.7944863438606262,0.9991844296455383,0.10644715279340744,0.8581435680389404,0.01486568059772253,0.05004313215613365,0.005067058373242617,0.5836738348007202,0.013194716535508633,0.9287904500961304,0.19829390943050385,0.9922352433204651,0.9698064923286438,4.589169490468049,0.8832801777011478,1.6031875028113938,4.722522115771699,6.02725535138144,5.75245963243262,0.09463831037282944,0.38605445623397827,0.9930878281593323,0.9697092175483704,0.6081818342208862,0.6384553909301758,0.9787706732749939,0.9909919500350952,0.0001120606466429308,0.6869143843650818,0.35187774896621704,0.9405074715614319,0.7284005880355835,0.6209895014762878,0.9731053709983826,0.9690115451812744,0.9949105381965637,0.33322402834892273,0.37418627738952637,0.755364179611206,0.9956496357917786,0.27408483624458313,0.025091825053095818,0.8417381048202515,0.9075003862380981,0.41823291778564453,0.004278576001524925,0.9826124906539917,0.3569105267524719,0.23668506741523743,0.9713526368141174,0.9670684337615967," ","[(14, 15, 16)]","[(6,)]",['-'],['-'],"[(6,), (11,), (13, 14, 19, 15), (6,), (13, 11, 17, 14, 19, 20)]","[(13, 14, 19, 20, 6), (6, 7, 11, 12, 13, 14, 19, 20), (6,)]","[(13, 14, 19), (12, 11, 7, 6, 19, 20, 14, 13)]","[(6,), (13, 14, 19, 20, 6), (2, 3, 4, 5, 10, 1, 9, 8, 7, 6)]",0.652,0.916,0.572,0.722,0.415,0.495,0.051 C=C1CC[C@H](O)/C(C)=C\CC2C(C1O)C2(C)C,236.18,263.1908554176153,0.8973716036799375,2,2,40.46,0,331,11,2,0,13,0.0,4,1,0.635,4.87,0.733,39.231,3.247,['-'],['-'],['-'],['-'],0,0,0,0,-2.4319441771003025,2.5874204412608934,2.376707081311011,109.43627710389268,219.07106839228,8.231968485414356,6.944260582570777,-5.085856628811928,-4.814885960939871,0.9733343124389648,0.002697502262890339,0.9709128141403198,0.22017252445220947,0.4915510416030884,0.5653015971183777,0.9814359117299318,0.052162304520606995,0.6520903706550598,0.2352331578731537,0.06248428300023079,0.42042428255081177,0.8920667767524719,68.58826932958412,-0.3049783347235363,30.259505186002766,0.0002644591440912336,0.0012975723948329687,0.007192207500338554,0.04277978092432022,0.04066898673772812,0.038995299488306046,0.007712860591709614,0.12045348435640335,0.004848719574511051,0.00867046695202589,0.003690531011670828,8.352465556527022e-06,0.15551158785820007,0.7437416911125183,12.526065707098752,1.6823931286548346,1.3269796625947317,3.5306382904188376,5.181901635225419,4.398110299174846,0.04191837087273598,0.42034995555877686,0.27448391914367676,0.5104652643203735,0.43578267097473145,0.558718740940094,0.8588079214096069,0.648722767829895,0.24695613980293274,0.8819310665130615,0.523886501789093,0.4801398515701294,0.4710133373737335,0.5642634034156799,0.21352538466453552,0.14808598160743713,0.06572699546813965,0.04290017858147621,0.5956069231033325,0.30524373054504395,0.0002962176513392478,0.0034997465554624796,0.00022351651568897069,0.004414380062371492,0.21817481517791748,0.07219624519348145,8.527572936145589e-05,0.019014718011021614,0.0003252925234846771,0.06141040474176407,0.0949442982673645,0.0002705676306504756," ",['-'],['-'],['-'],['-'],['-'],"[(5, 4, 3)]",['-'],['-'],0.097,0.0,0.028,0.003,0.631,0.003,0.041 CC(C)=CCCC(C)=CCCC(C)=CCO,222.2,268.87708741386655,0.8263999068763368,1,1,20.23,7,331,0,1,0,3,2.3333333333333335,0,0,0.633,2.812,0.6,0.0,2.191,['-'],['-'],['-'],['-'],0,1,1,0,-4.218942820275135,3.4684001221115386,5.211456259960991,1.3080794489608536,276.1001915527164,7.944246575705542,5.658920025854694,-4.531574178791257,-4.78468321059941,0.29214945435523987,0.6383283734321594,0.09035374224185944,0.049118220806121826,0.04992818832397461,0.07576704025268555,0.6486837267875671,0.9385480284690857,0.8948038220405579,0.0918273851275444,0.4761628210544586,0.8532282114028931,0.906095027923584,88.26662803140803,-0.20596631489055797,10.843259618840023,0.0003213130694348365,0.24706695973873138,0.00031758053228259087,0.9605610966682434,0.000271509779850021,0.6342542171478271,0.0009040930890478194,0.7855852842330933,0.16493916511535645,0.0035644406452775,0.18150819838047028,1.0396177458460443e-05,0.012796119786798954,0.7872275114059448,10.471371896982372,1.0862784076390741,2.29096459317636,4.727341285458211,5.9598511732942265,5.50918642597358,0.0643266811966896,0.4220738112926483,0.05750639736652374,0.0891202762722969,0.03718189150094986,0.03167134150862694,0.99790358543396,0.37409189343452454,0.9934210181236267,0.997463583946228,0.595948338508606,0.49326205253601074,0.4089239537715912,0.3305034637451172,0.2950105369091034,0.18341748416423798,0.00021436896349769086,0.0425320565700531,0.08036603778600693,0.026600582525134087,0.02755153924226761,0.021540554240345955,0.02913530170917511,0.004559769760817289,0.1456623375415802,0.046449583023786545,0.003584957914426923,0.2968808710575104,0.024991121143102646,0.06170034408569336,0.09514971077442169,0.006195869762450457," ",['-'],['-'],['-'],['-'],"[(10,)]",['-'],['-'],"[(11, 13, 14, 15)]",0.16,0.0,0.001,0.001,0.993,0.176,0.098 C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C,426.39,490.80748892850085,0.8687520252204526,1,0,17.07,0,331,22,1,0,27,0.0,9,1,0.379,4.739,0.967,103.051,2.644,['-'],['-'],['-'],['-'],0,1,1,0,-6.180992694961976,4.301014910453868,5.22255899813738,148.53137885844808,273.00242038691346,9.95378979758834,4.526505307052948,-4.663420845396377,-4.8360380263491844,0.06493958085775375,0.9995193481445312,2.476334657330881e-06,1.0728836059570312e-05,0.07415717840194702,0.015900850296020508,0.8238772600889206,0.9999938011169434,0.9998852014541626,0.4585672914981842,0.9999967813491821,0.5222725868225098,0.7561051845550537,96.083510537949,0.5464484561553298,4.820702003687856,1.1385845937184058e-05,0.7524769306182861,0.3036222457885742,0.9999760389328003,0.18058615922927856,0.0008554550586268306,0.01121764536947012,0.002944242674857378,0.1353358030319214,1.0,1.0,1.060012522202669e-08,0.9548036456108093,0.7638815641403198,11.955209134521448,0.17609544803876598,3.254235135597573,4.839791629843052,5.3804882459439085,5.7951433155715275,0.10318135470151901,0.38558945059776306,0.3653746247291565,0.21231764554977417,0.47056058049201965,0.42351070046424866,0.8600555658340454,0.8996409177780151,0.44491854310035706,0.7624517679214478,0.7419717907905579,0.6977918744087219,0.2417203187942505,0.379154235124588,0.5945450067520142,0.8387839794158936,0.7604483962059021,0.08074040710926056,0.2787910997867584,0.5492211580276489,0.01284012384712696,0.6888671517372131,0.07641303539276123,0.2931685745716095,0.7300029397010803,0.6750209331512451,0.2267039716243744,0.5721169114112854,0.14971739053726196,0.33127063512802124,0.6944695711135864,0.3792317807674408," ","[(1, 2, 3, 4)]",['-'],['-'],['-'],"[(1, 2, 3, 4)]","[(1, 2, 3, 4)]",['-'],['-'],0.717,0.004,0.004,0.0,0.918,0.053,0.107 C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O,408.14,374.3400754586264,1.0902920279106192,9,2,128.59,1,331,12,9,0,27,0.037037037037037035,10,1,0.408,6.238,0.85,153.243,3.248,"[(4, 2, 3)]",['-'],['-'],['-'],0,0,1,0,-2.3640981046683387,1.4693983378230628,1.0905055710431362,170.65760610093247,289.8781498152891,6.546810900727546,4.15822088964404,-5.229114028128911,-4.837010650431697,0.9935454726219177,0.05754311755299568,0.3084872364997864,0.06479835510253906,0.008324027061462402,0.19924265146255493,0.9381648562848568,0.9998668432235718,0.9998922348022461,0.11787676811218262,0.5346112847328186,0.0010152531322091818,0.24632011353969574,25.186112446284746,-0.21445563480671834,69.43034748073227,4.676675962400623e-05,0.0015860875137150288,0.05684554576873779,0.27429044246673584,0.08651574701070786,2.5748015104909427e-05,0.00011741450725821778,4.167945633071213e-07,0.29331672191619873,0.9461278319358826,0.3525475561618805,1.3976246293623262e-07,0.3369041085243225,0.7500618696212769,1.7556009203031273,4.370203535639147,1.5134066586674468,4.329535177110679,6.2078265198032865,5.636162005621105,0.01985309086740017,0.33702972531318665,0.2867874205112457,0.7389698028564453,0.6365062594413757,0.5179502964019775,0.9894360303878784,0.48733577132225037,0.05098550394177437,0.5713767409324646,0.6570032238960266,0.4833277761936188,0.26790574193000793,0.4409771263599396,0.7816210985183716,0.7501348257064819,0.9668479561805725,0.18438288569450378,0.05557403340935707,0.11813201010227203,0.0397232249379158,0.0026054419577121735,0.000731250736862421,0.07577772438526154,0.07869844138622284,0.0004930896102450788,0.0005264690262265503,0.04184498265385628,0.00033500310382805765,0.0001758961152518168,0.007039351854473352,0.16761939227581024," ","[(16, 22, 23), (11,)]",['-'],['-'],['-'],"[(16,)]","[(5,), (16,), (21, 20, 18), (1, 2, 3, 4, 5)]",['-'],['-'],0.367,0.0,0.005,0.001,0.266,0.066,0.403 C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O,440.13,391.9205293616074,1.1230082810842295,11,4,169.05,1,331,12,11,0,27,0.037037037037037035,12,1,0.234,6.213,0.85,160.541,3.075,"[(4, 2, 3)]",['-'],['-'],['-'],0,0,1,0,-2.4704484845816594,1.213824452289006,0.7654403210796881,200.4707084697024,323.56696266038716,7.143691112776467,4.081194812828891,-5.57697001137235,-4.997628905004307,0.9972502589225769,0.005248917732387781,0.6670912504196167,0.07469069957733154,0.029857337474822998,0.10889220237731934,0.9543165117502213,0.9963130354881287,0.9982427358627319,0.001971007091924548,0.2264125794172287,0.008180315606296062,0.7398124933242798,29.09023021543534,-0.15607641950672982,69.83263551194875,2.7743597001972375e-06,0.17031611502170563,0.04216856509447098,0.9756178259849548,0.11393297463655472,0.011887623928487301,0.003340761177241802,0.04025602713227272,0.029041772708296776,0.06280171126127243,0.9860544800758362,3.045903577003628e-05,0.49003663659095764,0.10143952071666718,1.7856331987543572,3.98315790189147,0.7072988861498255,3.3611220357725973,5.095826360168301,4.444428684673061,0.014311312697827816,0.11516786366701126,0.7640051245689392,0.8725331425666809,0.7515136003494263,0.7524043917655945,0.9993165731430054,0.7894741892814636,0.00578793790191412,0.444954514503479,0.4136824607849121,0.4839383065700531,0.42834800481796265,0.5971028804779053,0.5531994700431824,0.9657682776451111,0.9758672714233398,0.24271944165229797,0.048687368631362915,0.06501618027687073,0.07101280987262726,0.012609099969267845,0.0071318987756967545,0.041468240320682526,0.035175830125808716,0.003428851021453738,0.0011761082569137216,0.10242732614278793,0.0069365291856229305,0.005905674770474434,0.025294607505202293,0.10074307024478912," ","[(13, 14, 15), (23,)]",['-'],['-'],['-'],"[(15,)]","[(5,), (13,), (7, 6, 5), (1, 2, 3, 4, 5)]",['-'],['-'],0.376,0.0,0.008,0.001,0.281,0.016,0.504 CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O,424.14,383.1303024101169,1.107038512307452,10,3,148.82,1,331,12,10,0,27,0.037037037037037035,11,1,0.314,6.186,0.85,156.892,3.224,"[(4, 2, 3)]",['-'],['-'],['-'],0,0,1,0,-2.5172610945961953,1.8356526492398784,1.1832162877258527,196.5035095445491,261.5490849106915,6.666250377771663,5.378293158000435,-5.172915389609298,-4.801299541291339,0.9985713958740234,0.0008252771804109216,0.8998030424118042,0.10584825277328491,0.009278178215026855,0.04845148324966431,0.6148222982883453,0.11497962474822998,0.9333897829055786,0.0013432615669444203,0.007130240555852652,0.0033517961855977774,0.8290517926216125,29.156414183312727,-0.05526216979720126,64.9604021496751,4.178666858933866e-05,0.0016521989600732923,0.0003729850868694484,0.014114536345005035,0.000304140878142789,0.0012859072303399444,2.8345289138087537e-07,8.929576142691076e-05,0.005475900135934353,0.014280369505286217,5.779681032436201e-06,9.881649020826444e-06,0.011192523874342442,0.4142853617668152,1.9549388748688603,3.291446958198729,1.118044572404261,3.801781722574736,5.655352472976418,4.935299939353923,0.01660183258354664,0.24987751245498657,0.4934515953063965,0.788780927658081,0.3641967177391052,0.6454659104347229,0.9150628447532654,0.6327242851257324,0.0006061828462406993,0.09924615174531937,0.07113741338253021,0.585564136505127,0.46999067068099976,0.7334012389183044,0.2947838008403778,0.7234364151954651,0.9828842878341675,0.13152198493480682,0.04468991979956627,0.1172434538602829,0.001211094087921083,0.02163037471473217,0.00046445048064924777,0.011180529370903969,0.05860326811671257,0.0035474421456456184,7.69835605751723e-06,0.0027383179403841496,0.0005367749836295843,0.0002739827614277601,0.002162335440516472,0.19440783560276031," ","[(17, 23, 24), (12,)]",['-'],['-'],['-'],"[(17,)]","[(5,), (17,), (7, 6, 5), (1, 2, 3, 4, 5)]",['-'],['-'],0.013,0.0,0.009,0.113,0.248,0.008,0.004 CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,470.34,511.9052518874888,0.9188028414746086,4,2,74.6,1,331,22,4,0,28,0.03571428571428571,9,0,0.464,4.764,0.867,107.143,3.183,"[(13, 12, 10, 11, 9)]",['-'],['-'],['-'],0,1,1,0,-4.707267863360533,2.900354391636372,3.0684923606794645,259.28424755809345,334.0969979653441,6.4105007428883996,3.319560710608046,-5.071729486688199,-4.718316705583787,0.999893307685852,4.702376827481203e-05,0.2784927487373352,2.2649765014648438e-06,0.38607174158096313,0.0030826330184936523,0.9293651878833771,0.7821308374404907,1.6532243535039015e-05,0.03173661231994629,0.5261843204498291,0.0952221229672432,0.97361820936203,88.22602011726937,-0.36193551816840397,9.751969458227226,6.148156202895327e-12,2.156159695232418e-07,1.570636231917888e-05,0.010602894239127636,1.0494573388086792e-07,1.2954305683710032e-10,4.435758455656469e-06,9.933703859488219e-10,0.0015083122998476028,1.0,0.9999192953109741,2.065687041737644e-17,0.9311957359313965,0.002624839311465621,3.045382212555492,1.4258396013431276,0.7733702790069499,3.7479666919545425,5.408158394804339,4.631481205417581,0.016182294115424156,0.05916476622223854,0.17642337083816528,0.09999994933605194,0.3150908052921295,0.6246859431266785,0.9871439337730408,0.8089657425880432,0.17410483956336975,0.8740649223327637,0.7550358176231384,0.6709069609642029,0.007924854755401611,0.39275282621383667,0.2505760192871094,0.9341036677360535,0.7762355208396912,0.08576568216085434,0.028263216838240623,0.13387800753116608,6.082238178350963e-05,0.003227192908525467,2.2732169782102574e-06,0.01029577199369669,0.02243052050471306,0.0017623082967475057,0.13283896446228027,0.5419760942459106,0.0014166178880259395,0.9083618521690369,0.20568759739398956,0.025622662156820297," ","[(9, 10, 11, 12)]","[(10, 11, 12, 13)]",['-'],['-'],"[(13, 12, 10, 11, 9), (13, 14, 27, 12, 10, 11), (13, 14, 12, 10, 9, 11)]","[(13, 12, 10, 11, 9), (4, 3, 1), (13,)]","[(13, 12, 10)]","[(13, 12, 10, 11, 9)]",0.709,0.006,0.116,0.001,0.327,0.606,0.308 C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,456.36,505.75148388374004,0.9023404073786289,3,2,57.53,1,331,22,3,0,27,0.037037037037037035,10,1,0.414,4.723,0.9,102.667,3.186,['-'],['-'],['-'],['-'],0,1,1,0,-4.96092597058505,3.643590624997185,4.53972169019722,199.6306309898561,345.39268994097205,6.732474911855702,4.883742280220979,-5.541960931145323,-5.091566008005894,0.9990115165710449,0.02117505483329296,0.04326353222131729,0.003860175609588623,0.811501681804657,0.22608578205108643,0.9913847940042615,0.9999144077301025,0.8929071426391602,0.14295905828475952,0.893822193145752,0.8543238639831543,0.9742339253425598,96.30002637713412,-0.5378602102884837,4.8904760992789225,5.519308343693297e-10,0.018351959064602852,1.3815858892485267e-06,0.11404351890087128,0.0002750139101408422,0.0008959762053564191,2.21685104406788e-06,2.6219286155537702e-06,4.435428309079725e-06,0.07439439743757248,0.09338138997554779,5.5098710316503485e-11,0.0013101059012115002,0.0029803412035107613,4.034646709646919,0.7542513744843343,1.3116043022814787,3.7267135635043123,5.167406092742987,4.592652779283495,0.032492004334926605,0.05392977222800255,0.6438843011856079,0.3399099111557007,0.41094568371772766,0.42774102091789246,0.9350484609603882,0.9191833734512329,0.06540220975875854,0.7873930335044861,0.9390119910240173,0.6732368469238281,0.051587317138910294,0.5727521181106567,0.5839695930480957,0.8734233975410461,0.7008844614028931,0.032204627990722656,0.25796419382095337,0.18813294172286987,0.002972449641674757,0.051284585148096085,0.0008809121209196746,0.007829375565052032,0.059906139969825745,0.053868845105171204,0.1598488688468933,0.5188694596290588,0.012561731040477753,0.562852680683136,0.27494117617607117,0.08912748843431473," ",['-'],['-'],['-'],['-'],['-'],"[(23, 22, 21)]",['-'],['-'],0.765,0.002,0.056,0.0,0.35,0.249,0.086 CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O,512.35,552.650990338952,0.9270769598834255,5,1,80.67,3,331,22,5,0,29,0.10344827586206896,11,1,0.41,4.975,0.844,105.763,3.124,"[(18, 17, 15, 16, 14)]",['-'],['-'],['-'],0,0,1,1,-4.569537789811405,3.1585030288807507,3.5305537957199817,225.342387933804,327.6499338631463,4.904441468055481,2.4176852638481843,-5.527029685139507,-5.00573695053008,0.9437059760093689,0.9835192561149597,0.008684955537319183,0.00012493133544921875,0.40880024433135986,0.0524480938911438,0.7364226877689362,0.999946117401123,0.9535200595855713,0.007809079717844725,0.9994727969169617,0.30524787306785583,0.999387264251709,97.17301692726505,-0.4293011695141643,3.749012253314997,1.8668599750526482e-06,0.017611680552363396,0.002199145033955574,0.9999810457229614,0.017722198739647865,0.07471916079521179,2.225281377832289e-06,2.695060902624391e-05,0.0003622024378273636,0.9955902099609375,0.2592645287513733,0.0002955398231279105,0.7972722053527832,0.8643789291381836,1.7524490534531338,0.8126430680918566,0.8670164005287035,4.163800735967213,5.835248629695654,5.1562739034835205,0.017958933487534523,0.04474388435482979,0.5499935150146484,0.16137762367725372,0.4138272702693939,0.41824766993522644,0.9304364919662476,0.8126839995384216,0.04095686599612236,0.3686862289905548,0.49020639061927795,0.7591758966445923,0.018428178504109383,0.5074952244758606,0.32503244280815125,0.74726402759552,0.9478248357772827,0.03371240571141243,0.027485618367791176,0.11361800134181976,5.581042387348134e-06,0.0033061299473047256,2.64997888734797e-05,0.0008219746523536742,0.009560184553265572,0.009690796956419945,0.00670440262183547,0.686800479888916,0.0007297571282833815,0.10050524771213531,0.4410827159881592,0.21204425394535065," ","[(14, 15, 16, 17)]","[(15, 16, 17, 18)]",['-'],['-'],"[(18, 17, 15, 16, 14), (18, 19, 30, 17, 15, 16), (18, 19, 17, 15, 14, 16)]","[(18, 17, 15, 16, 14), (18,)]","[(18, 17, 15)]","[(18, 17, 15, 16, 14)]",0.551,0.0,0.129,0.014,0.287,0.326,0.231 C=C(CO)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1,238.19,265.827314365357,0.8960328270579002,2,2,40.46,2,331,10,2,0,12,0.16666666666666666,4,1,0.726,4.388,0.867,40.714,3.102,['-'],['-'],['-'],['-'],0,0,0,0,-2.2204565805415752,2.6425986128245893,2.4949483899796983,91.82433296439879,205.06113309802402,9.067341965750643,7.668727931901738,-4.600435482917534,-4.801791356148205,0.951545774936676,0.016304895281791687,0.021744783967733383,0.00040858983993530273,0.026421010494232178,0.00775676965713501,0.5001228153705597,0.9579474925994873,0.6547836065292358,0.6455931067466736,0.8403546810150146,0.13278476893901825,0.20018954575061798,73.09475067782986,-0.003225207818023261,23.737970345599976,0.0001322625030297786,0.8000540733337402,0.00029914910555817187,0.6967791318893433,0.006382019259035587,0.023680755868554115,0.0008681542822159827,0.09124793112277985,0.0023126713931560516,0.9953848719596863,0.6776456832885742,2.5245416424013456e-08,0.24351848661899567,0.0012681868392974138,10.788180861978342,1.2247287044115829,1.0548098098691758,3.355554645546724,4.927855828562344,4.128067505932817,0.041660986840724945,0.12428460270166397,0.14443577826023102,0.4181421101093292,0.09473444521427155,0.4233935475349426,0.9561023712158203,0.8375869393348694,0.6563079953193665,0.9854100942611694,0.6528106331825256,0.5186229944229126,0.05350644513964653,0.4064837694168091,0.30383625626564026,0.5623807907104492,0.12828734517097473,0.022341975942254066,0.07528205960988998,0.33303889632225037,0.0010872269049286842,0.06166794151067734,0.001059877802617848,0.06426024436950684,0.29003483057022095,0.10685176402330399,0.007902571931481361,0.1243305504322052,0.04307335242629051,0.016089318320155144,0.20893166959285736,0.0692526176571846," ",['-'],['-'],['-'],['-'],['-'],"[(14, 12, 11)]",['-'],"[(0, 1, 2, 3)]",0.045,0.079,0.002,0.001,0.903,0.014,0.362 C/C=C1/[C@H](O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1,378.13,371.93386328327847,1.016659243291333,8,3,122.52,8,331,6,8,0,15,0.5333333333333333,2,1,0.387,3.835,0.368,47.308,1.799,"[(23, 22, 21, 20, 19, 26, 24, 25), (6, 7, 8, 9, 10, 11), (23, 22, 21, 20, 19, 26, 24)]",['-'],"[(19, 20, 21, 22, 24, 26, 25, 23)]","[(19, 20, 21, 22, 24, 26, 25, 23)]",0,0,0,0,-3.265807894095616,2.3049224428889046,2.242466495636764,113.32431761477814,291.0027732750898,8.369549099132822,5.567810977059375,-4.978024364740758,-4.7033327731596515,0.410767525434494,0.046829499304294586,0.10522950440645218,0.1623973846435547,0.9820579029619694,0.9905722243711352,0.996813939884305,0.948957085609436,0.9553506374359131,0.7132109999656677,0.7335956692695618,0.006923117209225893,0.9481358528137207,77.31999286674558,-0.20293884730497783,20.767520437852856,0.16821184754371643,0.11323509365320206,0.14198826253414154,0.002336418256163597,0.4079463481903076,0.17595168948173523,0.0009704867261461914,0.06843816488981247,0.997927188873291,0.005161762703210115,0.38651686906814575,1.0894209839795721e-10,0.9967723488807678,0.9930984377861023,11.962495595527095,1.221527516102937,0.851405765096187,3.5277727600134052,5.159011870384489,4.602418996285139,0.04492223262786865,0.6128186583518982,0.7893200516700745,0.6945409178733826,0.748119056224823,0.8932726979255676,0.9989078044891357,0.5333513021469116,0.0006563665810972452,0.3085331618785858,0.3672698438167572,0.6464636325836182,0.3354014456272125,0.7075598835945129,0.19980064034461975,0.39091822504997253,0.9987591505050659,0.02401244081556797,0.7017838954925537,0.29721859097480774,0.26941123604774475,0.005622835364192724,0.01567794755101204,0.6938468217849731,0.03242892399430275,0.2329903244972229,0.00020849307475145906,0.5617309212684631,0.005009152926504612,0.1575917750597,0.6610945463180542,0.7348498106002808," ","[(3, 5, 6), (22,)]",['-'],['-'],['-'],"[(3,), (3,), (6, 7, 8, 9, 10), (23, 22, 24, 25, 26, 19, 20, 21), (22,), (23, 22, 24, 25), (21, 22, 23, 24, 25, 26, 19, 20), (21, 22, 23, 24, 25, 26, 19, 20)]","[(6, 7, 8, 9, 10, 11), (6, 7, 8, 9, 10), (6,)]","[(23, 22, 24, 25, 26, 19, 20, 21), (6, 7, 8), (23, 22, 21, 20, 19, 26, 24)]","[(6, 7, 8, 9, 10)]",0.486,0.09,0.206,0.08,0.162,0.496,0.151 C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O,364.19,359.16231249963835,1.0139983715590057,6,4,107.22,0,331,0,6,0,24,0.0,9,1,0.463,6.856,0.85,133.378,4.014,"[(0, 1, 2, 3, 4)]","[(0, 1, 2, 3), (0, 1)]",['-'],['-'],0,0,0,0,-2.2456917881570617,1.405526170308866,0.9615245323840493,174.43138367229096,291.67811603518993,7.6844511189370275,4.564225917436878,-5.589575591579957,-4.968438662383681,0.990528404712677,0.003517864504829049,0.6182542443275452,0.9075330793857574,0.9447032622992992,0.9839420225471258,0.9977964372374117,0.9893578886985779,0.9954558610916138,0.026327580213546753,0.07573116570711136,0.005843056831508875,0.8369745016098022,48.30936259689682,-0.20570769084335783,54.89650047614412,0.00013735856919083744,0.004516929388046265,0.000856296275742352,0.02641608752310276,0.008093083277344704,0.012561334297060966,0.0031511245761066675,0.1833421140909195,0.017769567668437958,0.0008788744453340769,0.09271996468305588,1.364459478736535e-08,0.06680653989315033,0.03308248519897461,4.580697479659934,2.5617100408099995,0.8331047940166479,3.2949375080968624,4.859517964940809,4.0346949740150135,0.04064901918172836,0.23212917149066925,0.18890748918056488,0.8231281042098999,0.676074743270874,0.5402995944023132,0.9652535915374756,0.7645008563995361,0.0019042305648326874,0.7160175442695618,0.8202260136604309,0.4992431402206421,0.20141977071762085,0.6740630865097046,0.18504244089126587,0.7190729975700378,0.6453865170478821,0.15091656148433685,0.14644210040569305,0.49517130851745605,0.0017036411445587873,0.04204827919602394,0.050009604543447495,0.13267403841018677,0.6894834637641907,0.41894659399986267,0.004108354449272156,0.21241237223148346,0.39552345871925354,0.07767970860004425,0.3477688729763031,0.7993961572647095," ","[(12, 13, 14), (1, 2, 3, 4)]",['-'],['-'],['-'],"[(14, 13, 15, 16, 4), (0, 1, 2, 3, 4), (0, 1, 2), (0, 1, 2, 3, 4, 5, 7)]","[(0, 1, 2, 3, 4), (12,), (6, 5, 4), (0,)]","[(0, 1, 2)]","[(0, 1, 2, 3, 4)]",0.22,0.0,0.045,0.001,0.183,0.074,0.438 C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,480.16,441.17202608543766,1.0883736311672034,11,5,164.37,7,331,6,11,0,26,0.2692307692307692,11,1,0.306,6.16,0.696,143.0,2.291,['-'],['-'],['-'],['-'],0,0,1,0,-2.2726600814871514,1.5281474715029177,0.8040310097444665,156.27015324773805,280.1786757966496,6.306735595228783,6.147107048638242,-5.643375897470781,-5.0191374385747025,0.9914807081222534,0.005702277645468712,0.6458659768104553,0.23511499166488647,0.11120408773422241,0.9490716941654682,0.9809688944369555,0.9996906518936157,0.998455286026001,0.10976441949605942,0.0186311025172472,0.11733225733041763,0.2848226726055145,52.953174268836634,-0.6458939203849445,57.205233990093916,0.00012239986972417682,6.890058284625411e-05,0.00018631118291523308,0.00015295272169169039,0.0030599236488342285,0.0007524477550759912,0.0001160268293460831,0.00012129817332606763,0.0008577543194405735,0.0006695255869999528,0.00801739189773798,4.357996981948359e-13,0.4336206018924713,0.18221987783908844,2.0793207740865864,3.6711106514198995,0.47432029439375634,3.310306223968059,5.21927527139873,4.124327604954457,0.044754769653081894,0.23611681163311005,0.252880722284317,0.8864920139312744,0.03289420157670975,0.049490056931972504,0.9909653663635254,0.19061216711997986,8.818105015961919e-06,0.09234756976366043,0.09678839892148972,0.4771227538585663,0.06001788005232811,0.9441548585891724,0.3373512327671051,0.6301193833351135,0.04860091581940651,0.1159566193819046,0.1712377369403839,0.30584245920181274,0.013292517513036728,0.13010872900485992,0.02961798943579197,0.027720782905817032,0.2851494550704956,0.013366783037781715,0.0024576750583946705,0.08587874472141266,0.002188269281759858,0.019529370591044426,0.014901518821716309,0.03170376271009445," ","[(1, 7, 6)]",['-'],['-'],['-'],"[(3, 4, 5, 2, 19), (6,)]","[(1,), (4, 3, 2)]","[(11, 10, 9, 8, 6, 7, 1, 21, 22, 23)]",['-'],0.42,0.002,0.028,0.044,0.089,0.007,0.085 C=C1C(=O)OC(C2=CC(=O)CC2O)C1CCC(C)=O,264.1,264.3561742050041,0.9990309505508073,5,1,80.67,4,331,5,5,0,14,0.2857142857142857,3,1,0.597,4.309,0.5,33.333,2.427,"[(0, 1, 2, 3, 4, 5), (4, 2, 3), (6, 7, 8, 9, 10)]","[(0, 1, 2, 3), (0, 1)]",['-'],['-'],0,0,0,0,-1.240251539754618,0.35056987350508173,-0.012533004847240736,129.8689605747756,289.0444224501596,7.774718019220277,4.352218892973527,-4.883395934704417,-4.728565941126927,0.9738941192626953,0.002780839102342725,0.012282938696444035,0.22291415929794312,0.06371909379959106,0.4577406644821167,0.6922115385532379,0.7806047201156616,0.9973036050796509,0.0005069999606348574,0.33236029744148254,0.051150064915418625,0.5923824906349182,58.07499213615752,0.11842625398992675,38.59321317234092,3.406075848033652e-05,0.00108045875094831,0.0005829567089676857,0.29869917035102844,0.0010556208435446024,0.00840561743825674,6.748064606654225e-06,8.041592809604481e-05,0.005001268815249205,0.0017203341703861952,6.904117526573827e-07,0.00038932374445721507,0.40886256098747253,0.5740259289741516,4.785582098927589,1.686342246160498,0.3719870480478027,2.994268063241416,4.532600880970385,3.8226450302265014,0.02262226678431034,0.24190495908260345,0.5903457403182983,0.4873729646205902,0.2681618928909302,0.7385492920875549,0.8084033131599426,0.7192997336387634,0.012454596348106861,0.8091713190078735,0.14300286769866943,0.774212121963501,0.7945986390113831,0.7023289203643799,0.6171034574508667,0.7952261567115784,0.753226637840271,0.10508953034877777,0.011265579611063004,0.12553368508815765,0.00019640893151517957,0.007501658052206039,0.010706760920584202,0.002405787818133831,0.19841355085372925,0.0011259601451456547,0.0015564027708023787,0.05999498441815376,0.0020756470039486885,0.001994444988667965,0.0006080419989302754,0.3149369955062866," ","[(7, 8, 9, 10)]","[(8, 9, 7, 6)]",['-'],['-'],"[(15, 16, 18, 17), (0, 1, 2, 3, 4), (6, 5, 11, 7, 8, 9), (6, 5, 4, 2), (0, 1, 2), (0, 1, 2, 3, 4, 5, 13)]","[(5,), (0, 1, 2, 3, 4, 5), (0, 1, 2, 3, 4), (12, 11, 10), (15, 16, 18, 17), (0,)]","[(15, 16, 18, 17), (0, 1, 2)]","[(0, 1, 2, 3, 4)]",0.1,0.0,0.046,0.288,0.56,0.253,0.004 Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12,276.08,288.3009075110017,0.9576105825801629,3,0,47.28,0,331,17,3,0,22,0.0,0,1,0.581,2.572,0.111,44.0,1.228,"[(11, 12, 13, 14, 20, 10, 8, 9, 6)]",['-'],['-'],"[(5, 6, 7, 8, 9, 10), (7, 6, 5, 4, 11, 10, 8, 9)]",0,1,0,0,-5.055080197244092,3.164796304994972,3.4972592445522244,178.6022628347499,315.7126269415144,7.710643597835288,3.339655234245806,-4.352474063788493,-4.531465175422905,0.1800498217344284,0.9848360419273376,0.0007576303905807436,0.38737696409225464,0.035496532917022705,0.7483496367931366,0.41704386472702026,0.9153615236282349,0.9888113737106323,0.0014470800524577498,0.9991546869277954,0.0014962172135710716,0.64258873462677,98.98849053043277,0.04159811360678166,0.5770296173449407,0.9999569654464722,0.9647059440612793,0.9944656491279602,0.32522809505462646,0.9933601021766663,0.02874612621963024,0.9567221999168396,0.019019095227122307,0.6133769154548645,0.012795131653547287,0.7718743085861206,0.004160596057772636,0.9925578832626343,0.9512931704521179,4.995934601224805,0.6809394694370494,1.4854005384300633,4.87739384681838,5.98271327414535,5.869740704638508,0.12640933692455292,0.41901490092277527,0.9859206080436707,0.9333255887031555,0.7217416763305664,0.8046723008155823,0.8623956441879272,0.9402906894683838,0.004129318054765463,0.9232856631278992,0.6438156962394714,0.8352029323577881,0.7485334873199463,0.4498763084411621,0.9002318382263184,0.7459535598754883,0.9814276695251465,0.20281721651554108,0.4212256669998169,0.5969418287277222,0.9890540838241577,0.14203496277332306,0.017374850809574127,0.8474906086921692,0.3494022786617279,0.10048796981573105,0.01083844993263483,0.9370027780532837,0.20329143106937408,0.32092806696891785,0.9441672563552856,0.9771729707717896," ",['-'],"[(6,), (4,)]",['-'],['-'],"[(6,), (5, 6, 7, 8, 9, 10), (6,), (5, 6, 7, 8, 9, 10)]","[(6,)]","[(2, 1, 5, 4, 3)]","[(4,), (4,), (6,), (4,), (11, 12, 13, 14, 20, 10, 19, 18, 17, 15)]",0.643,0.881,0.811,0.828,0.503,0.486,0.081 Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,294.13,310.86981063034256,0.9461517006222003,3,0,47.28,0,331,17,3,0,22,0.0,0,1,0.682,2.956,0.368,55.385,1.953,"[(11, 12, 13, 14, 15, 10, 8, 9, 6)]",['-'],['-'],"[(5, 6, 7, 8, 9, 10), (7, 6, 5, 4, 11, 10, 8, 9)]",0,1,0,0,-5.078270614021541,3.223203520998775,3.6455104323052567,167.3274738589153,297.9758299483316,7.618846548581877,3.804854996314507,-4.612081847487747,-4.6617734806039,0.08772165328264236,0.9981854557991028,0.000250131415668875,0.7628390192985535,0.018038570880889893,0.6640932857990265,0.617405891418457,0.9774647951126099,0.9951997995376587,0.0029804203659296036,0.9995638728141785,0.00033272604923695326,0.8588166832923889,99.34444743915532,0.4510587373541455,0.5369866426362973,0.9995914101600647,0.9672991633415222,0.9978658556938171,0.9962372779846191,0.9985256791114807,0.12164505571126938,0.9951934218406677,0.0017492972547188401,0.8493199944496155,0.6437949538230896,0.8509271144866943,0.03472721576690674,0.9999799728393555,0.9933868050575256,4.8803020235519545,0.4987921735355674,1.946903135927685,5.241772215729216,6.802844004707527,6.548377408522452,0.11991661787033081,0.4675476849079132,0.9290351867675781,0.8673964142799377,0.7661967873573303,0.9413600564002991,0.8846445083618164,0.9119524955749512,0.0016192534239962697,0.7926267385482788,0.7463758587837219,0.7416046857833862,0.6425703167915344,0.5327404737472534,0.865794837474823,0.7220483422279358,0.9798404574394226,0.16063034534454346,0.3922227621078491,0.7125017046928406,0.6156032681465149,0.062490373849868774,0.0003979609173256904,0.936711847782135,0.08028842508792877,0.027370305731892586,0.01972685381770134,0.9619922637939453,0.13408949971199036,0.47098931670188904,0.9176520705223083,0.971196174621582," ",['-'],"[(6,)]",['-'],['-'],"[(6,), (5, 6, 7, 8, 9, 10), (6,), (5, 6, 7, 8, 9, 10)]","[(6,)]","[(2, 1, 5, 4, 3)]","[(6,)]",0.344,0.214,0.741,0.746,0.251,0.897,0.019 COc1cc(C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)ccc1O,512.15,464.6724799884186,1.102174159340714,13,6,197.13,8,331,10,13,0,25,0.32,11,1,0.173,4.924,0.609,115.027,2.629,"[(35, 34, 33, 32, 4, 3, 2, 1), (35, 34, 33, 32, 4, 5, 6), (1, 2, 3, 4, 32, 33, 34)]",['-'],"[(32, 4, 3, 2, 34, 33, 35, 1, 0)]",['-'],1,0,1,1,-1.6147260169209396,-0.1982720966959084,-0.6258159331048385,184.49163123941932,338.9265789506344,6.926034600484065,2.964575165839785,-6.303878688892601,-5.304285763458435,0.952384889125824,0.0028408218640834093,0.52651047706604,0.2669743299484253,0.371127724647522,0.9410809352993965,0.9714029505848885,0.9983921647071838,0.998607337474823,0.03897005319595337,0.01587791182100773,0.013621400110423565,0.5726562142372131,64.51171469494321,-0.5006343636708643,39.38949454785973,4.041768519869038e-08,1.0663535476851393e-06,4.450525281640694e-09,0.0003555513103492558,9.332975423603784e-06,0.00011198586435057223,1.6533914504179847e-06,1.1833827784357709e-07,0.0002257400337839499,0.0005204748595133424,6.5736353462853e-06,1.5797947124735964e-14,0.8207188248634338,0.00916325207799673,2.0983147690621147,3.0919619560088627,0.36706585997379904,3.03680917756131,4.647215197424615,3.6775109144472142,0.0171977486461401,0.16905055940151215,0.7648447751998901,0.9066773653030396,0.030388912186026573,0.013926731422543526,0.9990366697311401,0.22565020620822906,0.0006810114136897027,0.3460913598537445,0.02489972487092018,0.46184495091438293,0.025002308189868927,0.9472760558128357,0.3884047865867615,0.5640873908996582,0.0941288024187088,0.10825016349554062,0.2207248955965042,0.1979760378599167,0.020412132143974304,0.05326295271515846,0.02374432235956192,0.01922811195254326,0.49969059228897095,0.012562760151922703,5.589691863860935e-05,0.032104164361953735,0.000887656060513109,0.002636040560901165,0.15128657221794128,0.022753430530428886," ","[(11, 12, 13), (27,)]","[(27, 30, 31)]","[(27, 30, 31), (27, 30, 31)]",['-'],"[(27, 31, 30), (30, 31, 8, 27, 26, 28), (27, 26, 30, 31, 8), (13,), (35, 34, 2, 1, 0, 3, 4, 32, 33), (3,), (3, 2, 1, 34, 35, 33, 32, 4), (34, 35, 2, 1, 0, 3, 4, 32, 33)]","[(27, 30, 31), (15,), (19, 18, 17), (27, 30, 31)]","[(11, 12, 13, 26, 27, 30, 31, 8, 7, 5), (30, 27, 31), (35, 34, 33, 32, 4, 3, 2)]","[(30, 27, 31), (27, 30, 31), (13, 12, 11, 10), (27, 30, 31), (9, 10, 11, 12, 13), (27, 30, 31), (27,)]",0.562,0.11,0.035,0.026,0.215,0.128,0.315 CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,568.43,671.862355484372,0.8460512713057073,2,2,40.46,10,331,6,2,0,21,0.47619047619047616,3,1,0.203,4.96,0.45,50.069,2.115,['-'],"[(10, 11, 12, 14, 15, 16)]",['-'],['-'],0,1,1,1,-5.612404121761312,3.886838732745628,4.888588406433245,175.59243442850715,341.0389786675711,9.092817782396665,6.939930222073474,-5.076529809106972,-4.813650488510791,0.9752380847930908,0.39042726159095764,0.9990836381912231,2.5510787963867188e-05,0.7401345074176788,0.8276629149913788,0.9999867829246796,1.0,0.9971776008605957,0.1494116485118866,1.0,5.0127081152595565e-08,0.8162442445755005,93.79115348537226,0.053390458540536666,7.06771871191471,4.0052748317975784e-07,7.200850086519495e-05,0.004162048455327749,5.3303115237213206e-06,0.00014733479474671185,0.00016273563960567117,0.08301866799592972,0.009412945248186588,0.011501230299472809,0.05650663003325462,0.9690794944763184,1.7187489962989257e-20,0.9941593408584595,0.8824977278709412,9.573729697403092,0.6011183319656671,2.8305452383352225,4.782251340104676,6.6690894162271,6.341112298147682,0.10373825579881668,0.2844327986240387,0.2957146465778351,0.7219372391700745,0.6983422040939331,0.9764795899391174,0.9486465454101562,0.8211908936500549,0.00018429136252962053,0.2960895597934723,0.7206773161888123,0.5066155791282654,0.7379980683326721,0.8340020775794983,0.33510708808898926,0.9185136556625366,0.49693331122398376,0.16424746811389923,0.33803048729896545,0.41234439611434937,0.0004388532543089241,0.0736771672964096,0.002524065086618066,0.9607230424880981,0.8854584693908691,0.9120706915855408,0.009146875701844692,0.9131914973258972,0.8783559799194336,0.8019420504570007,0.9952782392501831,0.36951106786727905," ",['-'],['-'],"[(10, 11, 12, 14), (10, 11, 12, 14, 15, 16, 17, 19)]",['-'],['-'],"[(4, 3, 5)]","[(10, 11, 12, 14)]",['-'],1.0,0.6,0.112,0.002,0.665,0.254,0.299 CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,984.46,941.7245493535501,1.0453799900148997,21,11,346.19,10,331,22,21,0,48,0.20833333333333334,24,1,0.102,6.465,0.875,181.867,2.309,"[(37, 36, 34, 35, 33)]","[(8, 10, 11, 12, 13, 14, 20, 22, 23, 24, 25, 26, 27, 28)]",['-'],['-'],1,0,1,1,-3.5326233624639594,1.513732104637966,0.2304440814364217,282.33897128959563,358.1591969366933,2.2022576300248096,4.226517395009184,-6.347495687174286,-5.007065883346791,1.0,1.0796720369956811e-13,0.01988457515835762,0.011775732040405273,0.055481910705566406,0.10290193557739258,0.9576250314712524,0.99213045835495,0.6099487543106079,5.9512014559004456e-05,4.233833806210896e-06,4.083024396095425e-05,0.9670861959457397,54.805567474412044,-0.4385812417198126,35.947133431961134,4.044055722512992e-21,6.829095564053495e-15,2.0016391430628666e-14,3.1508869824392605e-07,3.73754915905522e-11,8.136687938004039e-13,1.4727667696501356e-10,1.932918174205999e-15,1.1369128749549873e-08,0.9906752705574036,0.027701353654265404,3.9198703550839084e-37,0.40234673023223877,1.220982721861219e-05,-0.2803163787499985,4.805061796728207,0.4059765275950411,3.480239797237971,5.358059659739394,4.262206401821562,0.0012435006210580468,0.0011966320453211665,0.9898545145988464,0.5785850882530212,0.0032294010743498802,0.0043617133051157,0.9999728202819824,0.033042993396520615,9.468688055846997e-10,0.00015960224845912308,0.000484006101032719,0.6975317001342773,2.3394040908897296e-05,0.9983981251716614,0.2438810020685196,0.9991920590400696,0.9899111390113831,0.11308024078607559,0.03511575236916542,0.037300825119018555,1.0211630979028996e-05,0.0005774209857918322,1.8616862007547752e-06,0.00992551352828741,0.015983814373612404,2.073385621770285e-05,0.0010173096088692546,0.013164805248379707,1.8951563163227547e-07,0.00012896615953650326,4.5338983909459785e-05,0.008962232619524002," ","[(3, 4, 5), (33, 34, 35, 36)]","[(34, 35, 36, 37)]",['-'],['-'],"[(5,), (37, 36, 34, 35, 33), (37, 38, 62, 36, 34, 35), (37, 38, 36, 34, 33, 35)]","[(37, 36, 34, 35, 33), (5,), (12, 11, 7), (37,)]","[(37, 36, 34)]","[(37, 36, 34, 35, 33)]",0.726,0.005,0.108,0.001,0.182,0.454,0.268 CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,808.42,796.4001941969465,1.015092670607864,15,8,249.97,7,331,22,15,0,41,0.17073170731707318,19,1,0.136,5.87,0.881,157.291,2.533,['-'],"[(8, 9, 10, 20, 21, 22, 41, 42, 43), (8, 10, 11, 12, 13, 14, 20, 22, 23, 24, 25, 26, 27, 28)]",['-'],['-'],1,0,1,1,-3.7098035605554833,2.218815634351038,1.6711733997692657,262.4423276947966,324.84542326807,2.624202329344068,3.444531135188435,-6.041413622894572,-5.084543208198335,1.0,4.585740831118332e-14,0.25308534502983093,6.80685043334961e-05,0.14437484741210938,0.007698655128479004,0.9118266329169273,0.1381443589925766,3.2483574614161626e-05,0.0006262977258302271,1.8884042219724506e-05,4.621236803359352e-05,0.9990131855010986,72.14474630474909,-0.5697368020400129,20.613716770005244,1.0100492231609223e-21,2.6992728798663768e-12,1.731680527054455e-13,5.840191192874045e-07,1.667235143346102e-13,1.053859333133289e-09,5.343865280837967e-11,6.15569680062936e-17,1.1821032153136457e-08,0.8249085545539856,0.02108108066022396,4.5745474209707456e-30,0.005176141392439604,2.336554643989075e-05,0.20908301938031215,4.056234437394204,0.4006548265454808,3.668085549075056,5.463024393549372,4.479474778778601,0.0021346888970583677,0.0010946346446871758,0.9579334855079651,0.061357975006103516,0.017479510977864265,0.016602875664830208,0.9983651041984558,0.05184948444366455,8.267861267086118e-05,0.04950673505663872,0.03624605014920235,0.5300622582435608,6.150473927846178e-05,0.9706621766090393,0.2954730987548828,0.9904362559318542,0.8164970278739929,0.01798071898519993,0.004834465682506561,0.010809068568050861,9.874535862763878e-06,7.816730430931784e-06,8.002798423945023e-09,0.0013289605267345905,0.0038900012150406837,4.628549959306838e-06,0.3016956150531769,0.035255879163742065,1.9968943831827346e-07,0.015438230708241463,5.157788473297842e-05,0.002105042105540633," ","[(3, 4, 5)]",['-'],['-'],['-'],"[(5,)]","[(5,), (12, 11, 7)]",['-'],['-'],0.882,0.0,0.021,0.0,0.238,0.589,0.128 CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,822.4,802.5539622006953,1.024728602354519,16,8,267.04,7,331,22,16,0,42,0.16666666666666666,19,1,0.171,5.929,0.857,159.128,2.52,"[(37, 36, 34, 35, 33)]","[(8, 9, 10, 20, 21, 22, 42, 43, 44), (8, 10, 11, 12, 13, 14, 20, 22, 23, 24, 25, 26, 27, 28)]",['-'],['-'],1,0,1,1,-3.9103897123774036,2.0396354634787306,1.6914855714579258,279.9727689098671,323.5188664949944,2.4804962835593667,2.627849798302105,-6.159514059962874,-5.051790433124102,1.0,5.4086098765632456e-15,0.19917765259742737,1.0848045349121094e-05,0.022925138473510742,0.00016701221466064453,0.44352418184280396,0.001738153281621635,3.310056229111069e-07,5.954469543212326e-06,8.28044576337561e-05,2.601889491415932e-06,0.9988322854042053,65.28577756010317,-0.5498931657237015,26.92971776250177,6.439462102988257e-24,1.259732280749421e-16,4.542620331949394e-15,8.887737656948502e-09,1.6140035991802954e-15,2.6429826116366084e-16,1.4925059343799674e-13,3.984296986506113e-18,3.2317086784416915e-09,0.9917883276939392,0.0008387226844206452,5.271337300770809e-39,0.003925085999071598,6.997556170063035e-07,0.32564059737900575,3.9454900351191458,0.44095541475111744,3.475235654350997,5.179855043425813,4.226495865685138,0.0013847280060872436,0.0022490068804472685,0.8905969858169556,0.04922127723693848,0.037683937698602676,0.020397961139678955,0.9975113868713379,0.026030857115983963,2.6404031814308837e-05,0.05506190285086632,0.037231702357530594,0.5192419290542603,5.817897545057349e-05,0.9819761514663696,0.2050909698009491,0.9975919723510742,0.9428461790084839,0.034456539899110794,0.0009927450446411967,0.004669677000492811,3.242576212869608e-06,5.460197826323565e-06,8.838640375152806e-10,0.00033023834112100303,0.00064846221357584,4.628999477063189e-07,0.015346941538155079,0.02340361848473549,7.769107668309516e-08,0.0055477200075984,2.1987098079989664e-05,0.0007850736146792769," ","[(3, 4, 5), (33, 34, 35, 36)]","[(34, 35, 36, 37)]",['-'],['-'],"[(5,), (37, 36, 34, 35, 33), (37, 38, 51, 36, 34, 35), (37, 38, 36, 34, 33, 35)]","[(37, 36, 34, 35, 33), (5,), (12, 11, 7), (37,)]","[(37, 36, 34)]","[(37, 36, 34, 35, 33)]",0.814,0.005,0.109,0.001,0.167,0.982,0.272 CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,646.37,657.229607044092,0.9834766922735978,10,5,170.82,4,331,22,10,0,35,0.11428571428571428,14,1,0.277,5.354,0.861,133.104,2.928,"[(25, 24, 22, 23, 21)]",['-'],['-'],['-'],0,0,1,1,-4.086543659173552,2.447795013726167,2.4412242715220303,258.70426536643345,316.8558032198314,4.065591173294862,2.0400734605512545,-5.916633746615582,-5.163000648125478,0.9999998807907104,1.524318726797702e-10,0.09763331711292267,4.887580871582031e-06,0.0737878680229187,0.001485288143157959,0.7186079621315002,0.05489053204655647,3.039267994608963e-06,0.00026775276637636125,0.010859327390789986,0.00010117594501934946,0.9790985584259033,77.53101438184588,-0.5699188650259298,18.25232886522997,1.2705172642351375e-18,1.1227858226492415e-10,1.2649840286371727e-08,8.405036351177841e-05,1.521508960489193e-11,6.533617437766252e-15,2.7075103270490786e-10,9.836452670181767e-14,5.724941365770064e-05,1.0,0.9995390176773071,4.470236512353353e-28,0.10498884320259094,0.00031825946643948555,0.7161829081692987,2.6323049543243346,0.6490733631496874,3.726293913578077,5.44754974250352,4.5649024817927435,0.00672134617343545,0.021349161863327026,0.7583032250404358,0.06601399183273315,0.17042267322540283,0.16082456707954407,0.9874404668807983,0.1666136234998703,0.0007419787580147386,0.24737130105495453,0.24607956409454346,0.5836011171340942,0.0014820271171629429,0.865557074546814,0.25060003995895386,0.9896543025970459,0.938992440700531,0.05564805120229721,0.0043148561380803585,0.025210345163941383,1.4686366739624646e-05,1.080764013750013e-05,2.230978779493853e-08,0.004125827457755804,0.003005460137501359,1.3008641872147564e-05,0.016182854771614075,0.07847245782613754,3.0550795599992853e-06,0.00989497546106577,0.0004892726428806782,0.003394783940166235," ","[(3, 4, 5), (21, 22, 23, 24)]","[(22, 23, 24, 25)]",['-'],['-'],"[(5,), (25, 24, 22, 23, 21), (25, 26, 39, 24, 22, 23), (25, 26, 24, 22, 21, 23)]","[(25, 24, 22, 23, 21), (5,), (12, 11, 7), (25,)]","[(25, 24, 22)]","[(25, 24, 22, 23, 21)]",0.87,0.004,0.134,0.001,0.139,0.755,0.271 CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,808.42,796.4001941969467,1.0150926706078638,15,8,249.97,7,331,22,15,0,41,0.17073170731707318,19,1,0.172,5.878,0.881,155.848,2.799,"[(36, 35, 33, 34, 32)]","[(8, 10, 11, 12, 13, 14, 20, 21, 22, 23, 24, 25, 26, 27)]",['-'],['-'],1,0,1,1,-3.7121022510485258,1.821324156914585,1.248408338683727,256.9289793747572,326.8471715554426,2.907039389344559,3.8551737593817053,-6.234673342138747,-5.127572631957905,1.0,1.1700063660968762e-11,0.23035889863967896,0.00012302398681640625,0.08642113208770752,0.010990560054779053,0.8986764624714851,0.6800819039344788,9.62748599704355e-05,5.590789805864915e-05,0.00039152897079475224,0.00016199560195673257,0.9391635656356812,71.21470964539077,-0.523172889749259,23.188305022882027,4.504488362149589e-21,2.5785814049316194e-14,1.2959245798054107e-14,4.941888320786347e-08,6.266592605073951e-13,9.623548948361972e-16,3.473875375727131e-13,5.65823104198446e-17,7.476666752381789e-08,0.9999616146087646,0.012508845888078213,2.2763721816500037e-36,0.007783187087625265,3.755527302473638e-07,0.37846968950352444,3.155890705861808,0.5314100343288832,3.5381690085563484,5.3766449439962996,4.368538613586112,0.0017984486185014248,0.003928476944565773,0.8208647966384888,0.19212937355041504,0.0217418372631073,0.012272009626030922,0.99978107213974,0.07753051072359085,6.639196271862602e-06,0.022812621667981148,0.015831075608730316,0.642837405204773,9.588583634467795e-05,0.9892356991767883,0.30995553731918335,0.9952762126922607,0.8524942994117737,0.061224501579999924,0.008746624924242496,0.0200705174356699,2.637276111272513e-06,0.0004854621074628085,4.900326544543532e-08,0.0006896095583215356,0.002120880177244544,2.7708272227755515e-06,0.0010897123720496893,0.05950620770454407,1.2789822676495533e-06,0.02053862065076828,0.00012778367090504616,0.0003654506290331483," ","[(3, 4, 5), (32, 33, 34, 35)]","[(33, 34, 35, 36)]",['-'],['-'],"[(5,), (36, 35, 33, 34, 32), (36, 37, 50, 35, 33, 34), (36, 37, 35, 33, 32, 34)]","[(36, 35, 33, 34, 32), (5,), (12, 11, 7), (36,)]","[(36, 35, 33)]","[(36, 35, 33, 34, 32)]",0.841,0.003,0.114,0.002,0.154,0.674,0.287 C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O,766.45,766.7966729655919,0.9995478945360429,13,8,215.83,6,331,22,13,0,39,0.15384615384615385,19,1,0.114,5.86,0.927,151.772,2.838,['-'],"[(11, 12, 13, 14, 15, 16, 17, 18, 36, 37, 38, 39, 40, 41)]",['-'],['-'],1,0,1,1,-4.290198500390771,2.617461140503111,2.2782721540182393,229.68441486954453,329.08356258177866,6.333645743917947,5.826161529929447,-6.09248268381041,-5.1079766578297985,0.9998819828033447,0.000260103348409757,0.1744726598262787,0.22873204946517944,0.723770409822464,0.9983818802284077,0.9979559849016368,0.9999998807907104,0.999819815158844,0.0009567140368744731,0.0028750693891197443,0.03623493015766144,0.5025684237480164,75.29456452299239,-0.38748437824532445,17.047794338037978,9.424892193660053e-16,0.0005275749135762453,7.881148858523979e-12,0.004995143041014671,2.3572295049234526e-06,0.005227990914136171,7.420987435668991e-12,2.3854113129218035e-11,0.00012857704132329673,0.41944584250450134,0.7405295968055725,1.0741950500830727e-22,0.015468084253370762,0.01566683128476143,0.4666988630119624,2.2428760195862134,1.5325054648424046,3.6715865701356623,5.160282654185608,4.409608440955361,0.007707391865551472,0.018704352900385857,0.8186424374580383,0.9580033421516418,0.014567716978490353,0.025856614112854004,0.9999687671661377,0.5181449055671692,3.3704935731293517e-07,0.003370497841387987,0.04891780763864517,0.7908503413200378,0.005047125741839409,0.987400472164154,0.646120548248291,0.9925498962402344,0.9445433020591736,0.1666850745677948,0.9308357238769531,0.5827352404594421,0.0003502354957163334,0.07346884161233902,0.005322572775185108,0.0029860115610063076,0.4741278886795044,0.022690121084451675,7.246368568303296e-06,0.011469808407127857,0.00014430773444473743,0.00019071405404247344,0.04562562704086304,0.020505154505372047," ","[(8, 9, 10)]",['-'],['-'],['-'],"[(8,)]","[(8,), (12, 11, 10)]",['-'],['-'],0.791,0.0,0.035,0.001,0.151,0.025,0.128 CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,1108.6,1073.626750390642,1.0325748679386322,23,15,377.29,16,331,17,23,0,45,0.35555555555555557,30,1,0.058,6.872,0.963,178.075,1.987,['-'],"[(17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30)]",['-'],['-'],1,0,1,1,-4.406421671992029,2.122469281276155,1.2343317972227679,215.735245948642,384.7896303094818,4.1286419353964625,5.617699147157518,-6.863802002088586,-4.951572192463017,0.9997772574424744,2.5879868189804256e-05,0.5173115730285645,0.9893537545576692,0.18530923128128052,0.9998680134158349,0.9988444779301062,1.0,0.9999998807907104,7.578050281153992e-05,2.9715120035689324e-06,0.003427213989198208,0.04494037106633186,61.80753541486281,-0.3605116053434001,22.517762121912817,4.190914057109672e-22,1.399243121369409e-08,2.971962479174535e-14,0.0046990481205284595,1.3168769896765298e-07,1.240750002740043e-10,2.977006052155666e-14,1.44496819544879e-16,5.949307713137841e-09,6.825915625086054e-05,6.703833059873432e-05,2.9250195569383016e-34,0.8263803720474243,0.002058287151157856,-0.35695590956789847,3.7218975981949924,1.294526479088061,3.4360705135790495,4.679278421508076,3.8306852258997353,0.0013697199756279588,0.0014858779031783342,0.8044337630271912,0.988105058670044,0.0001216762830154039,5.284493090584874e-05,0.9999998807907104,0.01951076276600361,9.47574137211138e-12,2.7562644390854985e-05,3.790822302107699e-05,0.6877605319023132,5.103713920107111e-05,0.9999595880508423,0.7351117134094238,0.9969781637191772,0.04849619045853615,0.28186342120170593,0.9629473686218262,0.38600343465805054,0.0007357799913734198,0.30632972717285156,0.014969498850405216,0.003087492659687996,0.22948352992534637,0.0038319374434649944,1.0127344467036892e-05,0.011240893043577671,4.520450238487683e-05,0.0019685032311826944,0.007290596142411232,0.0007305276812985539," ","[(6, 8, 9)]",['-'],['-'],['-'],"[(9,)]","[(9,), (18, 17, 16)]",['-'],['-'],0.712,0.0,0.003,0.0,0.325,0.04,0.198 CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,1078.59,1047.5405382152942,1.0296403438835933,22,14,357.06,15,331,17,22,0,45,0.3333333333333333,29,1,0.065,6.827,0.962,176.25,2.149,['-'],"[(17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 35, 36)]",['-'],['-'],1,0,1,1,-4.292082128667872,2.40460556634131,1.6626054337485594,202.73191437709346,363.46828761620156,4.419170747071413,5.806921251659696,-6.692056322764223,-4.97127810074506,0.9998294115066528,9.83417994575575e-05,0.7225928902626038,0.9391866847872734,0.1394888162612915,0.9989386323140934,0.9976766430772841,1.0,0.9999995231628418,0.00016468310786876827,5.581016012001783e-06,0.0017990446649491787,0.14258405566215515,63.60867203290724,-0.39402370972005474,21.70742064216774,2.184794226028344e-21,1.597074139603194e-09,1.858526319767264e-14,0.004557971842586994,1.040863466528208e-07,3.125231851086596e-09,1.8996493288993277e-13,1.6570812596579257e-16,1.4128695546844483e-08,7.722008012933657e-05,0.026652419939637184,5.4501611904883044e-36,0.8149756789207458,0.025940533727407455,-0.12046420334080477,3.1089205802273514,1.4029269153893689,3.4876146157990378,4.750515663408224,3.9370316048601977,0.001969248056411743,0.003551793284714222,0.8206948041915894,0.9900896549224854,0.0003466724301688373,0.0001522641396149993,0.9999998807907104,0.025250637903809547,1.5935679165135497e-10,0.0002717594616115093,0.00033216571318916976,0.7354108691215515,0.0001788909430615604,0.9998247027397156,0.7919821739196777,0.9966384172439575,0.11314912140369415,0.3284369707107544,0.9891123175621033,0.5453233122825623,0.0038015746977180243,0.24495787918567657,0.03031592257320881,0.0031248650047928095,0.23206479847431183,0.014743262901902199,1.5248692761815619e-05,0.014650095254182816,0.0006445609615184367,0.0028208899311721325,0.021197699010372162,0.00219716620631516," ","[(6, 8, 9)]",['-'],['-'],['-'],"[(9,)]","[(9,), (18, 17, 16)]",['-'],['-'],0.722,0.0,0.003,0.0,0.283,0.042,0.198 CCCCCCCCCCCCCC(=O)O,228.21,265.64424703698324,0.8590812808689525,2,1,37.3,12,331,0,2,0,1,12.0,0,0,0.488,1.637,0.929,0.0,0.433,['-'],"[(0, 1, 2, 3, 4, 5, 6, 7, 8, 9)]",['-'],['-'],0,1,1,0,-4.877606102949594,3.383413142980494,5.723227189955696,44.05135057894084,310.1515002556837,4.978384327646263,4.073577953577448,-5.0976625418514265,-4.789036140136202,0.3149745464324951,3.584369187592529e-05,0.0189772117882967,0.7566539645195007,0.6042583882808685,0.8378222733736038,0.32715994119644165,0.2465536743402481,0.9998537302017212,0.1265171766281128,0.08311125636100769,0.035985711961984634,0.9852256178855896,97.44871491232753,0.418706651314929,2.1085190276249626,0.07136664539575577,7.712440856266767e-05,0.01443395297974348,0.060129184275865555,0.16592036187648773,0.9999881982803345,0.14052952826023102,0.7128849029541016,1.2382554814394098e-05,6.212379230419174e-05,0.9984481334686279,0.9998797178268433,0.9769145846366882,0.000683070276863873,3.6228001997715995,0.8075185230556341,0.924433061805516,3.812915683397721,5.3661665285499005,1.7535230612534063,0.12788736820220947,0.3766747713088989,0.19811055064201355,0.06263525038957596,0.1338793784379959,0.1684361696243286,0.8596541285514832,0.2933236360549927,0.9834239482879639,0.9974371194839478,0.9061704874038696,0.41704079508781433,0.044551823288202286,0.3125807046890259,0.2924540638923645,0.2595165967941284,1.9941984646720812e-05,0.0321091003715992,0.07021923363208771,0.034106314182281494,0.017535777762532234,0.041579652577638626,0.0015261430526152253,0.04515506699681282,0.10360926389694214,0.04222981259226799,0.8576096892356873,0.2999563217163086,0.0008347624680027366,0.06945016235113144,0.02302851900458336,0.019436975941061974," ",['-'],['-'],['-'],['-'],['-'],['-'],['-'],['-'],0.036,0.024,0.003,0.001,0.997,0.375,0.694 O=Cc1ccc(O)cc1,122.04,128.10651467901505,0.9526447605399666,2,1,37.3,1,331,6,2,0,7,0.14285714285714285,0,0,0.568,1.758,0.0,5.0,0.823,"[(6, 5, 4, 3, 2, 1, 0), (6, 5, 4, 3, 2, 8, 7), (2, 1, 0)]","[(2, 1, 0)]",['-'],['-'],0,0,0,1,-1.177297496080834,1.2484852820788057,1.0383961339836765,112.08486596917842,246.51629063488366,7.941622239745458,4.428122633332905,-4.80589864862335,-4.720361767401308,0.42941489815711975,0.37132564187049866,0.09409160166978836,0.03702235221862793,0.37593066692352295,0.5499612987041473,0.7448512613773346,0.864787220954895,0.9455146789550781,0.5969756841659546,0.7183395028114319,0.02866046130657196,0.21744613349437714,60.56105189115178,0.06975085057629113,33.78663609988454,0.7559469938278198,0.06748361885547638,0.020964868366718292,0.06330858916044235,0.04053989425301552,0.2160034030675888,0.0031805976759642363,0.7071640491485596,0.08207463473081589,0.0062058488838374615,0.009817722253501415,0.0009249930153600872,0.15537135303020477,0.41061919927597046,11.696111100530436,1.3827200946923548,0.8804095932062727,3.294734477933506,4.109267824773102,3.535089955047248,0.11721070855855942,0.6475735306739807,0.20831502974033356,0.347018301486969,0.23295259475708008,0.2000214010477066,0.9145129919052124,0.5304931998252869,0.9972795844078064,0.9994847774505615,0.8442758321762085,0.27180400490760803,0.5037356019020081,0.2597285807132721,0.09578552097082138,0.04650147259235382,0.4460905194282532,0.01770702376961708,0.2253614068031311,0.17319856584072113,2.8150463549536653e-05,5.830980285281839e-07,6.502484097836714e-07,7.011605163143031e-08,0.11072321981191635,8.667469228385016e-05,2.8224820880495827e-07,0.003523485269397497,2.0760348888870794e-06,9.19989834073931e-05,0.0009186596143990755,2.4120136004057713e-06," ",['-'],['-'],"[(2, 1, 0)]",['-'],"[(1, 0, 2), (2, 1, 0)]",['-'],"[(2, 1, 0), (6, 5, 4, 3, 2, 8, 7)]",['-'],0.164,0.124,0.007,0.002,1.0,0.451,0.613 COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,368.13,381.03600298478693,0.9661291770759463,6,2,93.06,8,331,6,6,0,16,0.5,0,0,0.548,2.426,0.143,14.0,0.722,"[(18, 17, 16, 15, 14, 22, 19, 20), (5, 6, 7, 8, 9), (1, 2, 3, 4, 23, 24, 25)]",['-'],"[(15, 14, 22, 19, 17, 16, 18, 20, 21), (6, 7, 8, 9, 10, 11, 12)]",['-'],0,0,0,0,-3.619936349512741,2.3878096711834758,2.1470998401093633,160.95694209013027,319.54596190469385,6.97794460455402,5.018558227382652,-5.4714213364974045,-4.940797419653625,0.019857289269566536,0.2795643210411072,0.009172777645289898,0.01710730791091919,0.7852392494678497,0.4789270758628845,0.9994486518553458,0.9991476535797119,0.9999336004257202,0.29428723454475403,0.9365301132202148,0.022540638223290443,0.7172527313232422,97.05068902713046,-0.6981212653826662,2.0024469636935818,0.9958277344703674,0.00016967506962828338,0.4906170666217804,0.004293549805879593,0.269053190946579,0.005919469520449638,0.018012601882219315,0.8886180520057678,0.014266951940953732,0.00010203524288954213,0.9999243021011353,1.8321878769711475e-07,0.9999794960021973,0.5523347854614258,8.522120287091804,1.040410815439748,0.8155136469621624,3.5902443848611645,4.580357493119184,4.192591177681515,0.4373113214969635,0.6343979835510254,0.03263596072793007,0.2929916977882385,0.09186331182718277,0.3027060031890869,0.9946728348731995,0.13789233565330505,0.13152696192264557,0.9588569402694702,0.7624473571777344,0.429011732339859,0.4177491366863251,0.08739049732685089,0.02442680485546589,0.153058260679245,0.04259558022022247,0.08712774515151978,0.6327576637268066,0.6222541332244873,0.3028656542301178,8.058780804276466e-05,0.9302617311477661,0.005744434427469969,0.8361964821815491,0.0677473172545433,0.9507287740707397,0.9997760653495789,0.00029703325708396733,0.9999524354934692,0.999795138835907,0.9927525520324707," ","[(6, 7, 8, 9)]","[(7, 8, 6, 5)]",['-'],['-'],"[(5, 6, 7, 8, 9), (18, 17, 19, 20, 21, 22, 14, 15, 16), (3,), (6, 7, 8, 9, 10, 11, 12), (5, 6, 7), (4, 5, 6, 7), (3, 2, 1, 25, 26, 24, 23, 4), (17, 18, 19, 20, 21, 22, 14, 15, 16)]","[(5, 6, 7, 8, 9), (5,)]","[(6, 7, 8, 9), (5, 6, 7), (18, 17, 16, 15, 14, 22, 19)]","[(5, 6, 7, 8, 9)]",0.991,1.0,0.149,0.766,0.619,0.529,0.077 COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O,372.16,386.3089208802705,0.9633740767672936,6,2,93.06,10,331,6,6,0,14,0.7142857142857143,0,0,0.622,2.284,0.333,14.0,0.728,"[(18, 17, 16, 15, 14, 22, 19, 20), (1, 2, 3, 4, 23, 24, 25)]",['-'],"[(15, 14, 22, 19, 17, 16, 18, 20, 21), (6, 7, 8, 9, 10, 11, 12)]",['-'],0,0,0,0,-2.8863236205576484,2.371194594973095,2.141191898278403,121.40226349451926,327.41342575927774,7.369520274948016,6.378793781999661,-5.061837317982687,-4.791031290986517,0.0015630093403160572,0.9996777772903442,0.21533797681331635,0.00016760826110839844,0.03392946720123291,0.27388936281204224,0.9971311422996223,0.9474807381629944,0.9992204904556274,0.82817143201828,0.9999619722366333,5.00017631566152e-05,0.000929113186430186,97.348992847267,-0.2892897795025534,2.617871059209081,0.8503934741020203,0.9999778270721436,0.9911834001541138,0.9999996423721313,0.9998342990875244,0.9999897480010986,0.1380104124546051,0.07689253985881805,0.9999856948852539,0.9076679348945618,0.9934641718864441,0.0004929532879032195,1.0,0.9384042024612427,6.64671421469651,1.0286455063332742,0.7715930127755619,3.6198494685392215,4.614177768731025,4.275122218163232,0.11837813258171082,0.6108927130699158,0.008141464553773403,0.11267628520727158,0.11193851381540298,0.24052755534648895,0.9812621474266052,0.15258176624774933,0.19664376974105835,0.9253872036933899,0.9215406179428101,0.29233893752098083,0.4649432897567749,0.36332160234451294,0.3334640860557556,0.6652365326881409,0.00579623319208622,0.030597534030675888,0.012540461495518684,0.28947365283966064,0.11393344402313232,0.012464840896427631,0.013113993220031261,0.002069626934826374,0.34676098823547363,0.016185976564884186,0.0025787949562072754,0.1287289410829544,0.005630291998386383,0.06390716135501862,0.21863730251789093,0.007521635852754116," ","[(6, 7, 8, 9)]",['-'],['-'],['-'],"[(6, 7, 8, 9, 10, 11, 12), (6, 7, 8, 9), (18, 17, 19, 20, 21, 22, 14, 15, 16), (3,), (6, 7, 8, 9, 10, 11, 12), (3, 2, 1, 25, 26, 24, 23, 4), (17, 18, 19, 20, 21, 22, 14, 15, 16)]","[(6, 7, 8, 9)]","[(6, 7, 8, 9), (18, 17, 16, 15, 14, 22, 19)]",['-'],0.134,0.005,0.036,0.365,0.634,0.627,0.081 C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,288.17,304.1196611974524,0.9475546528802131,3,3,60.69,0,331,17,3,0,20,0.0,6,1,0.687,3.872,0.667,85.867,2.507,['-'],['-'],['-'],['-'],0,0,0,0,-4.243133150751829,2.8611408684145196,2.705101108688509,224.22727607037842,328.45905857763455,9.329411235777773,6.08301851838429,-4.918221791155462,-4.692580535443891,0.49971821904182434,0.00013509423297364265,0.9185699820518494,0.009614825248718262,0.9512647241353989,0.979974752292037,0.9941529589705169,0.905226469039917,0.9671745896339417,0.32891562581062317,0.0395750030875206,0.5015273094177246,0.8142991065979004,94.12201693869858,0.2146150311456274,7.663884648190241,0.004171981476247311,0.10190998762845993,0.0012122298358008265,0.00891052931547165,0.02922828309237957,0.023223085328936577,0.029454262927174568,0.04980175569653511,0.07265640050172806,0.005421454086899757,0.16254666447639465,4.423075665727083e-07,0.9665848612785339,0.949282169342041,9.044398453112727,1.9179342433466493,0.9309769009767375,3.655749548545909,4.903426714077263,4.265089759886588,0.1756143867969513,0.47078484296798706,0.11784122884273529,0.5393537878990173,0.2990459203720093,0.5779013633728027,0.49103274941444397,0.7479763031005859,0.003321076510474086,0.7720669507980347,0.620283305644989,0.5871874690055847,0.11844553053379059,0.657042384147644,0.27772822976112366,0.4230528175830841,0.5014989376068115,0.052263371646404266,0.30844035744667053,0.601187527179718,0.07738512009382248,0.9942796230316162,0.9956257343292236,0.21789675951004028,0.998969554901123,0.996032178401947,0.009028095752000809,0.3085726201534271,0.017825573682785034,0.11143511533737183,0.9393448829650879,0.9275376796722412," ",['-'],['-'],['-'],['-'],['-'],"[(18, 17, 16), (5, 4)]","[(9, 8, 7, 6, 5, 11, 10)]",['-'],0.34,0.104,0.084,0.0,0.258,0.085,0.084 C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,270.16,292.69297529822006,0.9230149774682445,2,1,37.3,0,331,17,2,0,21,0.0,4,0,0.778,3.474,0.611,81.172,2.1,['-'],['-'],['-'],['-'],0,1,0,0,-4.1783905032792905,3.145790915794208,3.106552255080115,201.87397340346354,334.7826657722707,9.577528513390863,6.239754636743043,-4.8537424783275345,-4.747005722502791,0.08011845499277115,0.0008836581837385893,0.4765056371688843,0.000592350959777832,0.5267283320426941,0.9389270022511482,0.9807478375732899,0.8291378617286682,0.9969843029975891,0.13420547544956207,0.629560112953186,0.0648542195558548,0.9228781461715698,94.02552878005685,0.456207678239413,6.083283462688936,0.00896358396857977,0.9999908208847046,0.01136438176035881,0.9995699524879456,0.0017723198980093002,0.9221294522285461,0.0035045905970036983,0.003917373716831207,0.9633718729019165,0.9999450445175171,0.991982638835907,0.9335779547691345,0.9999827146530151,0.9900844097137451,9.247587222825825,1.2108427206247598,1.2102058554823465,3.9457205338155723,4.930586062504785,4.485181505434122,0.20069357752799988,0.5482021570205688,0.26327764987945557,0.5126470327377319,0.44880110025405884,0.8069760203361511,0.5719022154808044,0.8668631911277771,0.031124025583267212,0.8783816695213318,0.7929246425628662,0.7363423109054565,0.5096783638000488,0.41417551040649414,0.35579046607017517,0.29832756519317627,0.815493643283844,0.04769957810640335,0.286287784576416,0.6783713102340698,0.03646167367696762,0.9966714382171631,0.9988277554512024,0.18685445189476013,0.9997711777687073,0.9987965822219849,0.009620226919651031,0.3752985894680023,0.016389859840273857,0.12940533459186554,0.9277778267860413,0.9239305853843689," ","[(1, 18, 19, 17)]",['-'],['-'],['-'],"[(1, 18, 19, 17)]","[(1, 18, 19, 17)]","[(9, 8, 7, 6, 5, 11, 10)]",['-'],0.228,0.265,0.042,0.003,0.522,0.397,0.321 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,305.2,335.51288074291386,0.9096521102981406,4,2,58.56,10,331,6,4,0,8,1.25,0,0,0.539,2.19,0.5,8.0,0.538,"[(21, 20, 19, 18, 4, 3, 2, 1), (1, 2, 3, 4, 18, 19, 20)]",['-'],"[(18, 4, 3, 2, 20, 19, 21, 1, 0)]",['-'],0,1,0,0,-3.676571330730315,2.8875240326486273,3.040745462165598,67.61540703014039,281.94553935177385,9.838507626582729,5.454877444393434,-5.273091790926544,-4.8410065175799275,0.0025216219946742058,0.9007254838943481,2.0825011233682744e-05,0.0034534335136413574,0.3203713893890381,0.8276252448558807,0.9105691686272621,0.9542686343193054,0.996467113494873,1.3814086742058862e-05,0.9998077750205994,0.00011260178871452808,0.20380255579948425,97.78827176947296,-0.31451518725343,2.2691300232197316,0.9976363182067871,0.0003383109869901091,0.8461951017379761,0.9999884366989136,0.9992585778236389,0.9997591376304626,0.0023041055537760258,0.9988346695899963,0.9999970197677612,0.9973155856132507,0.994005560874939,0.999729573726654,1.0,0.9999282360076904,7.0944715931717806,0.3738446476325027,1.3476810861400137,3.9652719892379706,5.279739359261373,4.767702803902636,0.2832294702529907,0.5328184366226196,0.24729032814502716,0.2782983183860779,0.07090046256780624,0.18735826015472412,0.960125744342804,0.21486707031726837,0.001579835545271635,0.7865707278251648,0.5074167251586914,0.7169992327690125,0.34915685653686523,0.17392131686210632,0.15775933861732483,0.4872540831565857,0.5884673595428467,0.11198312789201736,0.20008735358715057,0.6332613229751587,0.004061744082719088,0.0008254250278696418,0.00394637743011117,0.004382694605737925,0.008079283870756626,9.003296145237982e-05,9.025215695146471e-05,0.9831327795982361,5.912864799029194e-05,0.0011503745336085558,0.3457733988761902,0.0004110487352591008," ",['-'],['-'],['-'],['-'],"[(21, 20, 2, 1, 0, 3, 4, 18, 19), (3,), (3, 2, 1, 20, 21, 19, 18, 4), (9, 7, 8, 6, 5, 4), (20, 21, 2, 1, 0, 3, 4, 18, 19)]",['-'],"[(21, 20, 19, 18, 4, 3, 2)]",['-'],0.082,0.002,0.004,0.419,0.002,0.319,0.011 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,305.2,335.51288074291386,0.9096521102981406,4,2,58.56,10,331,6,4,0,8,1.25,0,0,0.539,2.19,0.5,8.0,0.538,"[(21, 20, 19, 18, 4, 3, 2, 1), (1, 2, 3, 4, 18, 19, 20)]",['-'],"[(18, 4, 3, 2, 20, 19, 21, 1, 0)]",['-'],0,1,0,0,-3.676571330730315,2.8875240326486273,3.040745462165598,67.61540703014039,281.94553935177385,9.838507626582729,5.454877444393434,-5.273091790926544,-4.8410065175799275,0.0025216219946742058,0.9007254838943481,2.0825011233682744e-05,0.0034534335136413574,0.3203713893890381,0.8276252448558807,0.9105691686272621,0.9542686343193054,0.996467113494873,1.3814086742058862e-05,0.9998077750205994,0.00011260178871452808,0.20380255579948425,97.78827176947296,-0.31451518725343,2.2691300232197316,0.9976363182067871,0.0003383109869901091,0.8461951017379761,0.9999884366989136,0.9992585778236389,0.9997591376304626,0.0023041055537760258,0.9988346695899963,0.9999970197677612,0.9973155856132507,0.994005560874939,0.999729573726654,1.0,0.9999282360076904,7.0944715931717806,0.3738446476325027,1.3476810861400137,3.9652719892379706,5.279739359261373,4.767702803902636,0.2832294702529907,0.5328184366226196,0.24729032814502716,0.2782983183860779,0.07090046256780624,0.18735826015472412,0.960125744342804,0.21486707031726837,0.001579835545271635,0.7865707278251648,0.5074167251586914,0.7169992327690125,0.34915685653686523,0.17392131686210632,0.15775933861732483,0.4872540831565857,0.5884673595428467,0.11198312789201736,0.20008735358715057,0.6332613229751587,0.004061744082719088,0.0008254250278696418,0.00394637743011117,0.004382694605737925,0.008079283870756626,9.003296145237982e-05,9.025215695146471e-05,0.9831327795982361,5.912864799029194e-05,0.0011503745336085558,0.3457733988761902,0.0004110487352591008," ",['-'],['-'],['-'],['-'],"[(21, 20, 2, 1, 0, 3, 4, 18, 19), (3,), (3, 2, 1, 20, 21, 19, 18, 4), (9, 7, 8, 6, 5, 4), (20, 21, 2, 1, 0, 3, 4, 18, 19)]",['-'],"[(21, 20, 19, 18, 4, 3, 2)]",['-'],0.082,0.002,0.004,0.419,0.002,0.319,0.011 O=C(c1cc(O)cc(O)c1)c1c(O)cc(O)cc1O,262.05,250.57749803715373,1.0457842466012062,6,5,118.22,2,331,6,6,0,13,0.15384615384615385,0,0,0.523,2.449,0.0,14.0,0.843,"[(15, 14, 13, 11, 10, 1, 0), (5, 4, 3, 2, 9, 7, 6)]","[(4, 5, 7, 8, 11, 12, 14, 15, 17, 18)]",['-'],['-'],0,0,0,0,-2.4203268464379057,1.7476456486767988,1.2757004112229153,307.0778783689349,355.721739739687,7.181136186498159,5.211349589464876,-5.3683756227458685,-4.825582670478849,0.35539510846138,0.0010755120310932398,0.031734079122543335,0.00030875205993652344,0.04402017593383789,0.3780495524406433,0.9613974913954735,0.9493536949157715,0.997755229473114,0.55303555727005,0.006299220025539398,0.03740496188402176,0.8877530694007874,93.32787234388474,-0.31839274148540586,7.867541486627655,0.999970555305481,0.99196457862854,0.6655550003051758,0.00021867321629542857,0.5922423601150513,0.985632061958313,0.998815655708313,0.9849070310592651,0.962184488773346,4.7634948714403436e-06,0.4426947236061096,3.7502012162349274e-08,0.9951595664024353,0.5257222652435303,7.4778327351677465,1.5081702320746908,1.1109855110147862,3.566213890223864,4.521864613330886,3.9526966005661226,0.0702633410692215,0.5252730846405029,0.22171948850154877,0.5849635601043701,0.30937400460243225,0.8832348585128784,0.7901124358177185,0.30335935950279236,0.023921474814414978,0.9990930557250977,0.9182880520820618,0.4160771369934082,0.059378307312726974,0.15178747475147247,0.037325404584407806,0.15807263553142548,0.9873179793357849,0.12471811473369598,0.6715496778488159,0.9020391702651978,0.9680140018463135,0.00306296837516129,0.0009341496624983847,0.2161342203617096,0.9748175144195557,0.7212996482849121,0.023090297356247902,0.98005610704422,0.00754527747631073,0.23209109902381897,0.9997840523719788,0.6407867670059204," ","[(4,)]",['-'],['-'],['-'],"[(2, 1, 0, 10), (5, 4, 6, 7, 8, 9, 2, 3), (4,), (3, 4, 5, 6, 7, 8, 9, 2)]",['-'],"[(5, 4, 3, 2, 9, 7, 6)]",['-'],0.68,0.173,0.134,0.006,0.816,0.939,0.689 COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21,314.04,291.5063038169908,1.0773008881384465,7,3,113.27,1,331,17,7,0,21,0.047619047619047616,0,1,0.365,2.703,0.062,23.0,1.258,"[(16, 15, 14, 13, 20, 19, 17, 18), (9, 10, 11), (1, 2, 8, 7, 9, 10, 12, 22, 6, 4, 3)]",['-'],"[(13, 20, 19, 17, 15, 14, 16, 18)]","[(13, 20, 19, 17, 15, 14, 16, 18)]",0,0,0,0,-3.449627649857801,2.1289130418902795,2.1307011488913314,253.02874799829158,341.70913873815095,6.532933869190165,3.294994794088534,-4.947061721648121,-4.761123229854202,0.15525905787944794,0.044659100472927094,0.39440345764160156,0.00926893949508667,0.2628357410430908,0.5984845757484436,0.9585691168904305,0.95611172914505,0.590157151222229,0.4201510548591614,0.8516010046005249,0.02447102963924408,0.9151753783226013,94.2230872939737,-0.4857203210785962,6.150131715750693,0.9999433755874634,0.1641082465648651,0.944871723651886,0.0005796523182652891,0.5076513886451721,0.7778074145317078,0.9159113764762878,0.9879199266433716,0.9933335185050964,1.638856247154763e-06,0.8377187252044678,2.671794209163636e-05,0.999588668346405,0.9157724976539612,5.258357476770519,1.1063982021544714,1.130330578546336,3.723778735806742,4.7736247119494495,4.18753320116466,0.06871240586042404,0.4980369210243225,0.9689607620239258,0.7427456974983215,0.5810636281967163,0.8020422458648682,0.8328544497489929,0.8398599028587341,0.10157721489667892,0.9901492595672607,0.6569947004318237,0.49939587712287903,0.007906648330390453,0.2160159945487976,0.09996438026428223,0.022122211754322052,0.9228897094726562,0.0313870832324028,0.42374446988105774,0.433041512966156,0.9211139678955078,0.34930843114852905,0.32704704999923706,0.38983646035194397,0.730242133140564,0.31739509105682373,0.2307940125465393,0.725577712059021,0.3399493098258972,0.756446361541748,0.9552155137062073,0.749233603477478," ","[(15,)]","[(6,)]",['-'],['-'],"[(16, 15, 17, 18, 19, 20, 13, 14), (5, 4, 3, 2, 1, 0, 8, 7, 6), (15,), (16, 15, 17, 18), (14, 15, 16, 17, 18, 19, 20, 13), (14, 15, 16, 17, 18, 19, 20, 13)]",['-'],"[(16, 15, 17, 18, 19, 20, 13, 14), (11, 10, 12, 22, 6, 4, 3, 2, 8, 7, 9), (20, 13, 12, 22, 21), (5, 4, 3, 2, 8, 7, 6)]","[(6,), (6,), (6,), (8,)]",0.788,0.548,0.944,0.771,0.378,0.965,0.858 COc1c(C)c(O)c(C)c2c1C(=O)/C(=C/c1ccccc1)O2,296.1,308.28405235797567,0.960477837679947,4,1,55.76,2,331,9,4,0,18,0.1111111111111111,0,0,0.86,2.517,0.167,36.0,0.752,"[(2, 3, 5, 7, 9, 10, 11, 12, 13), (14, 13, 11, 12, 10)]",['-'],['-'],['-'],0,1,0,0,-5.213900215263887,3.192785215386153,3.537458930656864,158.95865604045542,328.1255716648042,8.549801997919587,5.121876016608114,-4.999086495025889,-4.807162569006052,0.4311181902885437,0.9662240147590637,1.7246545667148894e-06,0.07168704271316528,0.2114499807357788,0.2891407012939453,0.2210448980331421,0.9441912770271301,0.7142381072044373,3.524417252265266e-06,0.999575674533844,0.05642447620630264,0.8555006384849548,97.68166397136073,-0.021871555589187124,1.881915715250287,0.9982439279556274,0.9533165693283081,0.9978177547454834,0.01334297750145197,0.9836959838867188,0.5744098424911499,0.002092244802042842,0.22794659435749054,0.13457675278186798,0.0031129925046116114,0.9780144691467285,2.317326288903132e-05,0.9992517828941345,0.4712349474430084,4.665920200561791,0.6147439835990143,1.434291774760665,4.225459644770844,5.575861745060671,4.913557704938525,0.04567008092999458,0.4089665412902832,0.6672572493553162,0.5882895588874817,0.5150371789932251,0.5689059495925903,0.9966193437576294,0.7718401551246643,0.02564970590174198,0.9753556847572327,0.3958872854709625,0.8458660840988159,0.28233596682548523,0.24602705240249634,0.5705298781394958,0.40419772267341614,0.6452438831329346,0.1881837546825409,0.4672758877277374,0.6090856790542603,0.9874082803726196,0.11810187250375748,0.1259087175130844,0.7260487675666809,0.9762480854988098,0.3667208254337311,0.35916993021965027,0.9599436521530151,0.5641692280769348,0.7237026691436768,0.9984927177429199,0.9900053143501282," ",['-'],['-'],['-'],['-'],"[(14, 13, 11, 21), (6, 5, 3, 2, 1, 0, 10, 9, 7), (15, 14, 13, 11)]","[(14, 13, 11, 12, 10), (14,)]","[(14, 13, 11), (6, 5, 3, 2, 10, 9, 7)]","[(14, 13, 11, 12, 10)]",0.755,0.998,0.677,0.911,0.356,0.861,0.044